From b19397e9067f8c071213e0a86915a46d3b95ce54 Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:16:07 +0100 Subject: [PATCH 1/8] Update list of output files --- src/custodian/lobster/jobs.py | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index d3758070..65f16c3b 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -22,20 +22,30 @@ LOBSTEROUTPUT_FILES = [ "lobsterout", "CHARGE.lobster", + "COBICAR.lobster", + "COBICAR.LCFO.lobster" "COHPCAR.lobster", + "COHPCAR.LCFO.lobster", "COOPCAR.lobster", + "COOPCAR.LCFO.lobster", "DOSCAR.lobster", + "DOSCAR.LCFO.lobster", + "DOSCAR.LSO.lobster", "GROSSPOP.lobster", + "ICOBILIST.lobster", + "ICOBILIST.LCFO.lobster", "ICOHPLIST.lobster", + "ICOHPLIST.LCFO.lobster", "ICOOPLIST.lobster", + "ICOOPLIST.LCFO.lobster", + "IMOFELIST.lobster", "lobster.out", "projectionData.lobster", + "POLARIZATION.lobster", "MadelungEnergies.lobster", + "MOFECAR.lobster", "SitePotentials.lobster", "bandOverlaps.lobster", - "ICOBILIST.lobster", - "COBICAR.lobster", - "DOSCAR.LSO.lobster", ] FW_FILES = ["custodian.json", "FW.json", "FW_submit.script"] From 480810b9e73f3d1a975e7e86f5872e68611acaed Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:23:10 +0100 Subject: [PATCH 2/8] add missing optional files to the list --- src/custodian/lobster/jobs.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index 65f16c3b..6c31f946 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -20,8 +20,10 @@ LOBSTERINPUT_FILES = ["lobsterin"] LOBSTEROUTPUT_FILES = [ - "lobsterout", + "BWDF.lobster", + "BWDFCOHP.lobster", "CHARGE.lobster", + "CHARGE.LCFO.lobster", "COBICAR.lobster", "COBICAR.LCFO.lobster" "COHPCAR.lobster", @@ -32,6 +34,7 @@ "DOSCAR.LCFO.lobster", "DOSCAR.LSO.lobster", "GROSSPOP.lobster", + "GROSSPOP.LCFO.lobster", "ICOBILIST.lobster", "ICOBILIST.LCFO.lobster", "ICOHPLIST.lobster", @@ -39,9 +42,13 @@ "ICOOPLIST.lobster", "ICOOPLIST.LCFO.lobster", "IMOFELIST.lobster", + "LCFO_Fragments.lobster", + "lobsterout", "lobster.out", "projectionData.lobster", "POLARIZATION.lobster", + "POSCAR.lobster", + "POSCAR.lobster.vasp", "MadelungEnergies.lobster", "MOFECAR.lobster", "SitePotentials.lobster", From df94f5b9da398534d8c80f4d08365819eb426701 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 5 Nov 2024 16:28:08 +0000 Subject: [PATCH 3/8] pre-commit auto-fixes --- src/custodian/lobster/jobs.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index 6c31f946..8d9555ce 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -25,8 +25,7 @@ "CHARGE.lobster", "CHARGE.LCFO.lobster", "COBICAR.lobster", - "COBICAR.LCFO.lobster" - "COHPCAR.lobster", + "COBICAR.LCFO.lobster" "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", "COOPCAR.LCFO.lobster", From e03d4a054c530d13a90de0198919bae15ceba55b Mon Sep 17 00:00:00 2001 From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com> Date: Tue, 5 Nov 2024 17:31:22 +0100 Subject: [PATCH 4/8] add missing , --- src/custodian/lobster/jobs.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index 8d9555ce..e355ecb9 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -25,7 +25,8 @@ "CHARGE.lobster", "CHARGE.LCFO.lobster", "COBICAR.lobster", - "COBICAR.LCFO.lobster" "COHPCAR.lobster", + "COBICAR.LCFO.lobster", + "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", "COOPCAR.LCFO.lobster", From be7cfbff260dae5bf5d4f49c67fb44dd3254e281 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 5 Nov 2024 16:31:36 +0000 Subject: [PATCH 5/8] pre-commit auto-fixes --- src/custodian/lobster/jobs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index e355ecb9..58282eb3 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -25,7 +25,7 @@ "CHARGE.lobster", "CHARGE.LCFO.lobster", "COBICAR.lobster", - "COBICAR.LCFO.lobster", + "COBICAR.LCFO.lobster", "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", From 6451f859e6036e46632bb527faccf1aa96afb60f Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Sun, 17 Nov 2024 13:40:20 +0100 Subject: [PATCH 6/8] add test files, replace accidentaly potcar with potcar spec --- .../files/lobster/vasp_lobster_output/POTCAR | 3 + .../lobster/vasp_lobster_output/POTCAR.gz | Bin 297811 -> 0 bytes .../vasp_lobster_output_v51/BWDF.lobster | 144 + .../vasp_lobster_output_v51/BWDFCOHP.lobster | 144 + .../CHARGE.LCFO.lobster | 11 + .../vasp_lobster_output_v51/CHARGE.lobster | 13 + .../files/lobster/vasp_lobster_output_v51/CHG | 0 .../lobster/vasp_lobster_output_v51/CHGCAR | 0 .../COBICAR.LCFO.lobster | 702 ++ .../vasp_lobster_output_v51/COBICAR.lobster | 422 ++ .../COHPCAR.LCFO.lobster | 702 ++ .../vasp_lobster_output_v51/COHPCAR.lobster | 422 ++ .../lobster/vasp_lobster_output_v51/CONTCAR | 25 + .../vasp_lobster_output_v51/COOPCAR.lobster | 422 ++ .../lobster/vasp_lobster_output_v51/DOSCAR | 307 + .../DOSCAR.LCFO.lobster | 89 + .../DOSCAR.LSO.lobster | 113 + .../vasp_lobster_output_v51/DOSCAR.lobster | 113 + .../lobster/vasp_lobster_output_v51/EIGENVAL | 4256 +++++++++++ .../lobster/vasp_lobster_output_v51/FW.json | 0 .../vasp_lobster_output_v51/FW_submit.script | 0 .../GROSSPOP.LCFO.lobster | 47 + .../vasp_lobster_output_v51/GROSSPOP.lobster | 59 + .../lobster/vasp_lobster_output_v51/IBZKPT | 880 +++ .../ICOBILIST.LCFO.lobster | 690 ++ .../vasp_lobster_output_v51/ICOBILIST.lobster | 410 ++ .../ICOHPLIST.LCFO.lobster | 690 ++ .../vasp_lobster_output_v51/ICOHPLIST.lobster | 410 ++ .../vasp_lobster_output_v51/ICOOPLIST.lobster | 410 ++ .../vasp_lobster_output_v51/IMOFELIST.lobster | 25 + .../lobster/vasp_lobster_output_v51/INCAR | 31 + .../lobster/vasp_lobster_output_v51/KPOINTS | 5 + .../LCFO_Fragments.lobster | 15 + .../vasp_lobster_output_v51/MOFECAR.lobster | 161 + .../MadelungEnergies.lobster | 6 + .../lobster/vasp_lobster_output_v51/OSZICAR | 19 + .../lobster/vasp_lobster_output_v51/OUTCAR | 6347 +++++++++++++++++ .../lobster/vasp_lobster_output_v51/PCDAT | 11 + .../POLARIZATION.lobster | 9 + .../lobster/vasp_lobster_output_v51/POSCAR | 25 + .../POSCAR.lobster.vasp | 16 + .../lobster/vasp_lobster_output_v51/POTCAR | 2 + .../lobster/vasp_lobster_output_v51/PROCAR | 0 .../lobster/vasp_lobster_output_v51/REPORT | 0 .../SitePotentials.lobster | 15 + .../lobster/vasp_lobster_output_v51/WAVECAR | 0 .../lobster/vasp_lobster_output_v51/XDATCAR | 16 + .../vasp_lobster_output_v51/custodian.json | 0 .../vasp_lobster_output_v51/lobster.out | 65 + .../lobster/vasp_lobster_output_v51/lobsterin | 12 + .../vasp_lobster_output_v51/lobsterout | 65 + .../projectionData.lobster | 0 .../vasp_lobster_output_v51/vasprun.xml | 6274 ++++++++++++++++ 53 files changed, 24603 insertions(+) create mode 100644 tests/files/lobster/vasp_lobster_output/POTCAR delete mode 100644 tests/files/lobster/vasp_lobster_output/POTCAR.gz create mode 100755 tests/files/lobster/vasp_lobster_output_v51/BWDF.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/BWDFCOHP.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/CHARGE.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/CHARGE.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/CHG create mode 100755 tests/files/lobster/vasp_lobster_output_v51/CHGCAR create mode 100755 tests/files/lobster/vasp_lobster_output_v51/COBICAR.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/COBICAR.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/COHPCAR.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/COHPCAR.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/CONTCAR create mode 100755 tests/files/lobster/vasp_lobster_output_v51/COOPCAR.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/DOSCAR create mode 100755 tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LSO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/DOSCAR.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/EIGENVAL create mode 100644 tests/files/lobster/vasp_lobster_output_v51/FW.json create mode 100644 tests/files/lobster/vasp_lobster_output_v51/FW_submit.script create mode 100755 tests/files/lobster/vasp_lobster_output_v51/GROSSPOP.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/GROSSPOP.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/IBZKPT create mode 100755 tests/files/lobster/vasp_lobster_output_v51/ICOBILIST.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/ICOBILIST.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.LCFO.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/ICOOPLIST.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/IMOFELIST.lobster create mode 100755 tests/files/lobster/vasp_lobster_output_v51/INCAR create mode 100755 tests/files/lobster/vasp_lobster_output_v51/KPOINTS create mode 100755 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5.46401 0.00000 + 5.48406 0.00000 + 5.50411 0.00000 + 5.52416 0.00000 + 5.54421 0.00000 + 5.56426 0.00000 + 5.58432 0.00000 + 5.60437 0.00000 + 5.62442 0.00000 + 5.64447 0.00000 + 5.66452 0.00000 + 5.68457 0.00000 + 5.70463 -0.05547 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/CHARGE.LCFO.lobster b/tests/files/lobster/vasp_lobster_output_v51/CHARGE.LCFO.lobster new file mode 100755 index 00000000..968fd243 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/CHARGE.LCFO.lobster @@ -0,0 +1,11 @@ +Loewdin Charges of the LCFO basis + + molecule# molecule Loewdin charge + 1 NaCl 0.00 + 2 Na2 1.34 + 3 Na 0.67 + 4 Cl -0.67 + 5 Cl -0.67 + 6 Cl -0.67 + + total 0.00 diff --git a/tests/files/lobster/vasp_lobster_output_v51/CHARGE.lobster b/tests/files/lobster/vasp_lobster_output_v51/CHARGE.lobster new file mode 100755 index 00000000..722e9c65 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/CHARGE.lobster @@ -0,0 +1,13 @@ +MULLIKEN and LOEWDIN POPULATION ANALYSIS + + atom# atom Mulliken charge Loewdin charge + 1 Na 0.78 0.67 + 2 Na 0.78 0.67 + 3 Na 0.78 0.67 + 4 Na 0.78 0.67 + 5 Cl -0.78 -0.67 + 6 Cl -0.78 -0.67 + 7 Cl -0.78 -0.67 + 8 Cl -0.78 -0.67 + + total 0.00 0.00 diff --git a/tests/files/lobster/vasp_lobster_output_v51/CHG b/tests/files/lobster/vasp_lobster_output_v51/CHG new file mode 100755 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/CHGCAR b/tests/files/lobster/vasp_lobster_output_v51/CHGCAR new file mode 100755 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/COBICAR.LCFO.lobster b/tests/files/lobster/vasp_lobster_output_v51/COBICAR.LCFO.lobster new file mode 100755 index 00000000..93d51ddc --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/COBICAR.LCFO.lobster @@ -0,0 +1,702 @@ +ESCALE ; COBI file generated by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV. + 689 1 11 -5.33675e+00 3.55214e+00 -8.92304e-01 +Average +No.1:NaCl_1->NaCl_1(2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[1a1]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[1e]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[2e]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[2a1]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[3a1]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[3e]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[4e]->NaCl_1[4a1](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[1a1](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[1e](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[2e](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[2a1](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[3a1](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[3e](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[4e](2.8473125412856759) +No.1:NaCl_1[4a1]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1->NaCl_1(2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[1a1]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[1e]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[2e]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[2a1]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[3a1]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[3e]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[4e]->NaCl_1[4a1](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[1a1](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[1e](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[2e](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[2a1](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[3a1](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[3e](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[4e](2.8473125412856759) +No.2:NaCl_1[4a1]->NaCl_1[4a1](2.8473125412856759) +No.3:NaCl_1->Na2_2(2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[2e1g](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[1e1u](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[2e1u](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[1a1g](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[2a1g](2.8473125412856759) +No.3:NaCl_1[1a1]->Na2_2[2a1u](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[2e1g](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[1e1u](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[2e1u](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[1a1g](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[2a1g](2.8473125412856759) +No.3:NaCl_1[1e]->Na2_2[2a1u](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[2e1g](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[1e1u](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[2e1u](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[1a1g](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[2a1g](2.8473125412856759) +No.3:NaCl_1[2e]->Na2_2[2a1u](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[2e1g](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[1e1u](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[2e1u](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[1a1g](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[2a1g](2.8473125412856759) +No.3:NaCl_1[2a1]->Na2_2[2a1u](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[2e1g](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[1e1u](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[2e1u](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[1a1g](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[2a1g](2.8473125412856759) +No.3:NaCl_1[3a1]->Na2_2[2a1u](2.8473125412856759) +No.3:NaCl_1[3e]->Na2_2[1a1u](2.8473125412856759) +No.3:NaCl_1[3e]->Na2_2[1e1g](2.8473125412856759) +No.3:NaCl_1[3e]->Na2_2[2e1g](2.8473125412856759) 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b/tests/files/lobster/vasp_lobster_output_v51/COBICAR.lobster @@ -0,0 +1,422 @@ +ESCALE ; COBI file generated by LOBSTER. 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-0.00014 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/COHPCAR.lobster b/tests/files/lobster/vasp_lobster_output_v51/COHPCAR.lobster new file mode 100755 index 00000000..c603eaf4 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/COHPCAR.lobster @@ -0,0 +1,422 @@ +ESCALE ; pCOHP file generated by LOBSTER. 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0.0000000000000000 0.0000000000000000 + 0.0000000000000000 5.6946250825713518 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 5.6946250825713518 + Na Cl + 4 4 +Direct + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 0.5000000000000000 0.0000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/files/lobster/vasp_lobster_output_v51/COOPCAR.lobster b/tests/files/lobster/vasp_lobster_output_v51/COOPCAR.lobster new file mode 100755 index 00000000..869ffdfc --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/COOPCAR.lobster @@ -0,0 +1,422 @@ +ESCALE ; pCOOP file generated by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV. + 409 1 11 -5.33675e+00 3.55214e+00 -8.92304e-01 +Average +No.1:Na1->Cl5(2.8473125412856759) +No.1:Na1[3s]->Cl5[3s](2.8473125412856759) +No.1:Na1[3s]->Cl5[3p_y](2.8473125412856759) +No.1:Na1[3s]->Cl5[3p_z](2.8473125412856759) +No.1:Na1[3s]->Cl5[3p_x](2.8473125412856759) +No.1:Na1[2p_y]->Cl5[3s](2.8473125412856759) +No.1:Na1[2p_y]->Cl5[3p_y](2.8473125412856759) +No.1:Na1[2p_y]->Cl5[3p_z](2.8473125412856759) +No.1:Na1[2p_y]->Cl5[3p_x](2.8473125412856759) +No.1:Na1[2p_z]->Cl5[3s](2.8473125412856759) +No.1:Na1[2p_z]->Cl5[3p_y](2.8473125412856759) +No.1:Na1[2p_z]->Cl5[3p_z](2.8473125412856759) +No.1:Na1[2p_z]->Cl5[3p_x](2.8473125412856759) +No.1:Na1[2p_x]->Cl5[3s](2.8473125412856759) +No.1:Na1[2p_x]->Cl5[3p_y](2.8473125412856759) +No.1:Na1[2p_x]->Cl5[3p_z](2.8473125412856759) +No.1:Na1[2p_x]->Cl5[3p_x](2.8473125412856759) +No.2:Na1->Cl5(2.8473125412856759) +No.2:Na1[3s]->Cl5[3s](2.8473125412856759) 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a/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LCFO.lobster b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LCFO.lobster new file mode 100755 index 00000000..82527ce5 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LCFO.lobster @@ -0,0 +1,89 @@ + 8 8 1 1 + 1.8466960e+02 5.6946251e-10 5.6946251e-10 5.6946251e-10 5.0000000e-16 + 1.000000e-04 + CAR + DOS and projected DOS file by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV. + 3.55214088 -5.33674800 11 -0.89230356 1.00000000 +-4.44444 0.00000 31.99992 +-3.55556 0.00000 31.99992 +-2.66667 0.00000 31.99992 +-1.77778 0.00000 31.99992 +-0.88889 9.45706 40.40619 + 0.00000 17.54287 55.99986 + 0.88889 0.00000 55.99986 + 1.77778 0.00000 55.99986 + 2.66667 0.00000 55.99986 + 3.55556 0.00000 55.99986 + 4.44444 0.00000 55.99986 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; NaCl; X 1a1 1e 2e 2a1 3a1 3e 4e 4a1 +-4.44444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00064 0.00099 0.00100 0.01087 0.76147 0.70742 0.69427 0.12639 + 0.00000 0.00066 0.00130 0.00129 0.00350 1.44204 1.46432 1.47746 0.05636 + 0.88889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Na2; X 1a1u 1e1g 2e1g 1e1u 2e1u 1a1g 2a1g 2a1u +-4.44444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00057 0.00071 0.00160 0.00050 0.00141 0.00146 0.18275 0.18497 + 0.00000 0.00129 0.00150 0.00116 0.00140 0.00105 0.00128 0.03398 0.02160 + 0.88889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Na; X 3s 2p_y 2p_z 2p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.18368 0.00109 0.00105 0.00108 + 0.00000 0.02793 0.00125 0.00128 0.00125 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Cl; X 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.01187 0.71744 0.71615 0.72570 + 0.00000 0.00440 1.45426 1.45555 1.44599 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Cl; X 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.01187 0.72454 0.72665 0.73365 + 0.00000 0.00440 1.44716 1.44504 1.43804 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Cl; X 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.01187 0.73805 0.73460 0.74075 + 0.00000 0.00440 1.43365 1.43710 1.43095 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 diff --git a/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LSO.lobster b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LSO.lobster new file mode 100755 index 00000000..55c55a24 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.LSO.lobster @@ -0,0 +1,113 @@ + 8 8 1 1 + 1.8466960e+02 5.6946251e-10 5.6946251e-10 5.6946251e-10 5.0000000e-16 + 1.000000e-04 + CAR + DOS and projected DOS file by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV. + 3.55214088 -5.33674800 11 -0.89230356 1.00000000 +-4.44444 0.00000 31.99992 +-3.55556 0.00000 31.99992 +-2.66667 0.00000 31.99992 +-1.77778 0.00000 31.99992 +-0.88889 9.45706 40.40619 + 0.00000 17.54287 55.99986 + 0.88889 0.00000 55.99986 + 1.77778 0.00000 55.99986 + 2.66667 0.00000 55.99986 + 3.55556 0.00000 55.99986 + 4.44444 0.00000 55.99986 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 11; 3s 2p_y 2p_z 2p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.15212 0.00050 0.00052 0.00052 + 0.00000 0.02396 0.00070 0.00068 0.00068 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 11; 3s 2p_y 2p_z 2p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.15201 0.00051 0.00052 0.00050 + 0.00000 0.02407 0.00069 0.00068 0.00070 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 11; 3s 2p_y 2p_z 2p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.15191 0.00052 0.00049 0.00053 + 0.00000 0.02417 0.00068 0.00071 0.00067 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 11; 3s 2p_y 2p_z 2p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.15194 0.00053 0.00051 0.00053 + 0.00000 0.02413 0.00067 0.00069 0.00067 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 17; 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00363 0.71633 0.70943 0.71986 + 0.00000 0.00124 1.47215 1.47905 1.46862 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 17; 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00364 0.73135 0.72998 0.73967 + 0.00000 0.00123 1.45713 1.45850 1.44881 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 17; 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00364 0.73843 0.74065 0.74749 + 0.00000 0.00123 1.45005 1.44783 1.44099 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 + 4.44444444 -4.44444444 11 -0.89230356 1.00000000; Z= 17; 3s 3p_y 3p_z 3p_x +-4.44444 0.00000 0.00000 0.00000 0.00000 +-3.55556 0.00000 0.00000 0.00000 0.00000 +-2.66667 0.00000 0.00000 0.00000 0.00000 +-1.77778 0.00000 0.00000 0.00000 0.00000 +-0.88889 0.00364 0.75189 0.74857 0.75468 + 0.00000 0.00123 1.43659 1.43990 1.43380 + 0.88889 0.00000 0.00000 0.00000 0.00000 + 1.77778 0.00000 0.00000 0.00000 0.00000 + 2.66667 0.00000 0.00000 0.00000 0.00000 + 3.55556 0.00000 0.00000 0.00000 0.00000 + 4.44444 0.00000 0.00000 0.00000 0.00000 diff --git a/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.lobster b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.lobster new file mode 100755 index 00000000..55c55a24 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/DOSCAR.lobster @@ -0,0 +1,113 @@ + 8 8 1 1 + 1.8466960e+02 5.6946251e-10 5.6946251e-10 5.6946251e-10 5.0000000e-16 + 1.000000e-04 + CAR + DOS and projected DOS file by LOBSTER. 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+1,47 @@ +Loewdin gross orbital population + + mol# mol basisfunction Loewdin GP + for spin 1 + 1 NaCl 1a1 2.00 + 1e 2.00 + 2e 2.00 + 2a1 1.89 + 3a1 1.96 + 3e 1.93 + 4e 1.93 + 4a1 0.28 + total 14.00 + + 2 Na2 1a1u 2.00 + 1e1g 2.00 + 2e1g 2.00 + 1e1u 2.00 + 2e1u 2.00 + 1a1g 2.00 + 2a1g 0.37 + 2a1u 0.28 + total 12.66 + + 3 Na 3s 0.33 + 2p_y 2.00 + 2p_z 2.00 + 2p_x 2.00 + total 6.33 + + 4 Cl 3s 1.87 + 3p_y 1.93 + 3p_z 1.93 + 3p_x 1.93 + total 7.67 + + 5 Cl 3s 1.87 + 3p_y 1.93 + 3p_z 1.93 + 3p_x 1.93 + total 7.67 + + 6 Cl 3s 1.87 + 3p_y 1.93 + 3p_z 1.93 + 3p_x 1.93 + total 7.67 diff --git a/tests/files/lobster/vasp_lobster_output_v51/GROSSPOP.lobster b/tests/files/lobster/vasp_lobster_output_v51/GROSSPOP.lobster new file mode 100755 index 00000000..9923b194 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/GROSSPOP.lobster @@ -0,0 +1,59 @@ +Mulliken and Loewdin gross orbital population + + atom# atom basisfunction Mulliken GP Loewdin GP + For spin 1 For spin 1 + 1 Na 3s 0.22 0.33 + 2p_y 2.00 2.00 + 2p_z 2.00 2.00 + 2p_x 2.00 2.00 + total 6.22 6.33 + + + 2 Na 3s 0.22 0.33 + 2p_y 2.00 2.00 + 2p_z 2.00 2.00 + 2p_x 2.00 2.00 + total 6.22 6.33 + + + 3 Na 3s 0.22 0.33 + 2p_y 2.00 2.00 + 2p_z 2.00 2.00 + 2p_x 2.00 2.00 + total 6.22 6.33 + + + 4 Na 3s 0.22 0.33 + 2p_y 2.00 2.00 + 2p_z 2.00 2.00 + 2p_x 2.00 2.00 + total 6.22 6.33 + + + 5 Cl 3s 1.95 1.87 + 3p_y 1.95 1.93 + 3p_z 1.95 1.93 + 3p_x 1.95 1.93 + total 7.78 7.67 + + + 6 Cl 3s 1.95 1.87 + 3p_y 1.95 1.93 + 3p_z 1.95 1.93 + 3p_x 1.95 1.93 + total 7.78 7.67 + + + 7 Cl 3s 1.95 1.87 + 3p_y 1.95 1.93 + 3p_z 1.95 1.93 + 3p_x 1.95 1.93 + total 7.78 7.67 + + + 8 Cl 3s 1.95 1.87 + 3p_y 1.95 1.93 + 3p_z 1.95 1.93 + 3p_x 1.95 1.93 + total 7.78 7.67 + diff --git a/tests/files/lobster/vasp_lobster_output_v51/IBZKPT b/tests/files/lobster/vasp_lobster_output_v51/IBZKPT new file mode 100755 index 00000000..6cfa440a --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/IBZKPT @@ -0,0 +1,880 @@ +Automatically 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0 1 0 0.00008 + 2 NaCl_1_4a1 NaCl_1_3e 2.84731 0 1 0 0.00000 + 2 NaCl_1_4a1 NaCl_1_4e 2.84731 0 1 0 0.00000 + 2 NaCl_1_4a1 NaCl_1_4a1 2.84731 0 1 0 0.00010 + 3 NaCl_1 Na2_2 2.84731 0 0 0 0.17393 + 3 NaCl_1_1a1 Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_1e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_2a1g 2.84731 0 0 0 0.00017 + 3 NaCl_1_1a1 Na2_2_2a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_1e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_2a1g 2.84731 0 0 0 0.00005 + 3 NaCl_1_1e Na2_2_2a1u 2.84731 0 0 0 0.00002 + 3 NaCl_1_2e Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_1e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_2a1g 2.84731 0 0 0 0.00002 + 3 NaCl_1_2e Na2_2_2a1u 2.84731 0 0 0 0.00005 + 3 NaCl_1_2a1 Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_1e1u 2.84731 0 0 0 0.00001 + 3 NaCl_1_2a1 Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_2a1g 2.84731 0 0 0 0.06538 + 3 NaCl_1_2a1 Na2_2_2a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_1e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_2a1g 2.84731 0 0 0 0.00001 + 3 NaCl_1_3a1 Na2_2_2a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_1e1u 2.84731 0 0 0 0.00001 + 3 NaCl_1_3e Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_2a1g 2.84731 0 0 0 0.04661 + 3 NaCl_1_3e Na2_2_2a1u 2.84731 0 0 0 0.00674 + 3 NaCl_1_4e Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_1e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_4e Na2_2_2a1g 2.84731 0 0 0 0.00674 + 3 NaCl_1_4e Na2_2_2a1u 2.84731 0 0 0 0.04661 + 3 NaCl_1_4a1 Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_4a1 Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_4a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_4a1 Na2_2_1e1u 2.84731 0 0 0 0.00007 + 3 NaCl_1_4a1 Na2_2_2e1u 2.84731 0 0 0 0.00013 + 3 NaCl_1_4a1 Na2_2_1a1g 2.84731 0 0 0 0.00007 + 3 NaCl_1_4a1 Na2_2_2a1g 2.84731 0 0 0 0.00124 + 3 NaCl_1_4a1 Na2_2_2a1u 2.84731 0 0 0 0.00000 + 4 NaCl_1 Na2_2 2.84731 1 0 0 0.08722 + 4 NaCl_1_1a1 Na2_2_1a1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_1e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_2e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_1e1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_2e1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_1a1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_2a1g 2.84731 1 0 0 0.00003 + 4 NaCl_1_1a1 Na2_2_2a1u 2.84731 1 0 0 0.00005 + 4 NaCl_1_1e Na2_2_1a1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_1e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_2e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_1e1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_2e1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_1a1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1e Na2_2_2a1g 2.84731 1 0 0 0.00000 + 4 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NaCl_1_4a1 Na2_2_1e1g 2.84731 1 0 0 0.00004 + 4 NaCl_1_4a1 Na2_2_2e1g 2.84731 1 0 0 0.00002 + 4 NaCl_1_4a1 Na2_2_1e1u 2.84731 1 0 0 0.00002 + 4 NaCl_1_4a1 Na2_2_2e1u 2.84731 1 0 0 0.00003 + 4 NaCl_1_4a1 Na2_2_1a1g 2.84731 1 0 0 0.00002 + 4 NaCl_1_4a1 Na2_2_2a1g 2.84731 1 0 0 0.00020 + 4 NaCl_1_4a1 Na2_2_2a1u 2.84731 1 0 0 0.00044 + 5 NaCl_1 Na2_2 2.84731 0 0 1 0.08722 + 5 NaCl_1_1a1 Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_2a1g 2.84731 0 0 1 0.00003 + 5 NaCl_1_1a1 Na2_2_2a1u 2.84731 0 0 1 0.00005 + 5 NaCl_1_1e Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_2a1g 2.84731 0 0 1 0.00003 + 5 NaCl_1_1e Na2_2_2a1u 2.84731 0 0 1 0.00004 + 5 NaCl_1_2e Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_2a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2e Na2_2_2a1u 2.84731 0 0 1 0.00001 + 5 NaCl_1_2a1 Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_2a1 Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2a1 Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2a1 Na2_2_1e1u 2.84731 0 0 1 0.00001 + 5 NaCl_1_2a1 Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_2a1 Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_2a1 Na2_2_2a1g 2.84731 0 0 1 0.01477 + 5 NaCl_1_2a1 Na2_2_2a1u 2.84731 0 0 1 0.01799 + 5 NaCl_1_3a1 Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_2a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3a1 Na2_2_2a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_3e Na2_2_2a1g 2.84731 0 0 1 0.00344 + 5 NaCl_1_3e Na2_2_2a1u 2.84731 0 0 1 0.00565 + 5 NaCl_1_4e Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_2e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_1e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_4e Na2_2_2a1g 2.84731 0 0 1 0.02164 + 5 NaCl_1_4e Na2_2_2a1u 2.84731 0 0 1 0.02276 + 5 NaCl_1_4a1 Na2_2_1a1u 2.84731 0 0 1 0.00001 + 5 NaCl_1_4a1 Na2_2_1e1g 2.84731 0 0 1 0.00004 + 5 NaCl_1_4a1 Na2_2_2e1g 2.84731 0 0 1 0.00002 + 5 NaCl_1_4a1 Na2_2_1e1u 2.84731 0 0 1 0.00002 + 5 NaCl_1_4a1 Na2_2_2e1u 2.84731 0 0 1 0.00003 + 5 NaCl_1_4a1 Na2_2_1a1g 2.84731 0 0 1 0.00002 + 5 NaCl_1_4a1 Na2_2_2a1g 2.84731 0 0 1 0.00020 + 5 NaCl_1_4a1 Na2_2_2a1u 2.84731 0 0 1 0.00044 + 6 NaCl_1 Cl_4 2.84731 0 0 0 0.09189 + 6 NaCl_1_1a1 Cl_4_3s 2.84731 0 0 0 0.00000 + 6 NaCl_1_1a1 Cl_4_3p_y 2.84731 0 0 0 0.00001 + 6 NaCl_1_1a1 Cl_4_3p_z 2.84731 0 0 0 0.00000 + 6 NaCl_1_1a1 Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_1e Cl_4_3s 2.84731 0 0 0 0.00000 + 6 NaCl_1_1e Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_1e Cl_4_3p_z 2.84731 0 0 0 0.00001 + 6 NaCl_1_1e Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_2e Cl_4_3s 2.84731 0 0 0 0.00002 + 6 NaCl_1_2e Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_2e Cl_4_3p_z 2.84731 0 0 0 0.00000 + 6 NaCl_1_2e Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_2a1 Cl_4_3s 2.84731 0 0 0 0.00029 + 6 NaCl_1_2a1 Cl_4_3p_y 2.84731 0 0 0 0.00099 + 6 NaCl_1_2a1 Cl_4_3p_z 2.84731 0 0 0 0.00000 + 6 NaCl_1_2a1 Cl_4_3p_x 2.84731 0 0 0 0.00004 + 6 NaCl_1_3a1 Cl_4_3s 2.84731 0 0 0 0.00000 + 6 NaCl_1_3a1 Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_3a1 Cl_4_3p_z 2.84731 0 0 0 0.00000 + 6 NaCl_1_3a1 Cl_4_3p_x 2.84731 0 0 0 0.00008 + 6 NaCl_1_3e Cl_4_3s 2.84731 0 0 0 0.00083 + 6 NaCl_1_3e Cl_4_3p_y 2.84731 0 0 0 0.00072 + 6 NaCl_1_3e Cl_4_3p_z 2.84731 0 0 0 0.00002 + 6 NaCl_1_3e Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_4e Cl_4_3s 2.84731 0 0 0 0.00017 + 6 NaCl_1_4e Cl_4_3p_y 2.84731 0 0 0 0.00015 + 6 NaCl_1_4e Cl_4_3p_z 2.84731 0 0 0 0.00009 + 6 NaCl_1_4e Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_4a1 Cl_4_3s 2.84731 0 0 0 0.03336 + 6 NaCl_1_4a1 Cl_4_3p_y 2.84731 0 0 0 0.00001 + 6 NaCl_1_4a1 Cl_4_3p_z 2.84731 0 0 0 0.00000 + 6 NaCl_1_4a1 Cl_4_3p_x 2.84731 0 0 0 0.05510 + 7 NaCl_1 Cl_4 2.84731 1 0 0 0.09189 + 7 NaCl_1_1a1 Cl_4_3s 2.84731 1 0 0 0.00000 + 7 NaCl_1_1a1 Cl_4_3p_y 2.84731 1 0 0 0.00001 + 7 NaCl_1_1a1 Cl_4_3p_z 2.84731 1 0 0 0.00000 + 7 NaCl_1_1a1 Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_1e Cl_4_3s 2.84731 1 0 0 0.00000 + 7 NaCl_1_1e Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_1e Cl_4_3p_z 2.84731 1 0 0 0.00001 + 7 NaCl_1_1e Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_2e Cl_4_3s 2.84731 1 0 0 0.00002 + 7 NaCl_1_2e Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_2e Cl_4_3p_z 2.84731 1 0 0 0.00000 + 7 NaCl_1_2e Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_2a1 Cl_4_3s 2.84731 1 0 0 0.00029 + 7 NaCl_1_2a1 Cl_4_3p_y 2.84731 1 0 0 0.00099 + 7 NaCl_1_2a1 Cl_4_3p_z 2.84731 1 0 0 0.00000 + 7 NaCl_1_2a1 Cl_4_3p_x 2.84731 1 0 0 0.00004 + 7 NaCl_1_3a1 Cl_4_3s 2.84731 1 0 0 0.00000 + 7 NaCl_1_3a1 Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_3a1 Cl_4_3p_z 2.84731 1 0 0 0.00000 + 7 NaCl_1_3a1 Cl_4_3p_x 2.84731 1 0 0 0.00008 + 7 NaCl_1_3e Cl_4_3s 2.84731 1 0 0 0.00083 + 7 NaCl_1_3e Cl_4_3p_y 2.84731 1 0 0 0.00072 + 7 NaCl_1_3e Cl_4_3p_z 2.84731 1 0 0 0.00002 + 7 NaCl_1_3e Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_4e Cl_4_3s 2.84731 1 0 0 0.00017 + 7 NaCl_1_4e Cl_4_3p_y 2.84731 1 0 0 0.00015 + 7 NaCl_1_4e Cl_4_3p_z 2.84731 1 0 0 0.00009 + 7 NaCl_1_4e Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_4a1 Cl_4_3s 2.84731 1 0 0 0.03336 + 7 NaCl_1_4a1 Cl_4_3p_y 2.84731 1 0 0 0.00001 + 7 NaCl_1_4a1 Cl_4_3p_z 2.84731 1 0 0 0.00000 + 7 NaCl_1_4a1 Cl_4_3p_x 2.84731 1 0 0 0.05511 + 8 NaCl_1 Cl_5 2.84731 0 0 0 0.09189 + 8 NaCl_1_1a1 Cl_5_3s 2.84731 0 0 0 0.00000 + 8 NaCl_1_1a1 Cl_5_3p_y 2.84731 0 0 0 0.00001 + 8 NaCl_1_1a1 Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_1a1 Cl_5_3p_x 2.84731 0 0 0 0.00000 + 8 NaCl_1_1e Cl_5_3s 2.84731 0 0 0 0.00002 + 8 NaCl_1_1e Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_1e Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_1e Cl_5_3p_x 2.84731 0 0 0 0.00000 + 8 NaCl_1_2e Cl_5_3s 2.84731 0 0 0 0.00000 + 8 NaCl_1_2e Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_2e Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_2e Cl_5_3p_x 2.84731 0 0 0 0.00001 + 8 NaCl_1_2a1 Cl_5_3s 2.84731 0 0 0 0.00029 + 8 NaCl_1_2a1 Cl_5_3p_y 2.84731 0 0 0 0.00099 + 8 NaCl_1_2a1 Cl_5_3p_z 2.84731 0 0 0 0.00004 + 8 NaCl_1_2a1 Cl_5_3p_x 2.84731 0 0 0 0.00000 + 8 NaCl_1_3a1 Cl_5_3s 2.84731 0 0 0 0.00000 + 8 NaCl_1_3a1 Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_3a1 Cl_5_3p_z 2.84731 0 0 0 0.00008 + 8 NaCl_1_3a1 Cl_5_3p_x 2.84731 0 0 0 0.00000 + 8 NaCl_1_3e Cl_5_3s 2.84731 0 0 0 0.00017 + 8 NaCl_1_3e Cl_5_3p_y 2.84731 0 0 0 0.00015 + 8 NaCl_1_3e Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_3e Cl_5_3p_x 2.84731 0 0 0 0.00009 + 8 NaCl_1_4e Cl_5_3s 2.84731 0 0 0 0.00083 + 8 NaCl_1_4e Cl_5_3p_y 2.84731 0 0 0 0.00072 + 8 NaCl_1_4e Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_4e Cl_5_3p_x 2.84731 0 0 0 0.00002 + 8 NaCl_1_4a1 Cl_5_3s 2.84731 0 0 0 0.03336 + 8 NaCl_1_4a1 Cl_5_3p_y 2.84731 0 0 0 0.00001 + 8 NaCl_1_4a1 Cl_5_3p_z 2.84731 0 0 0 0.05511 + 8 NaCl_1_4a1 Cl_5_3p_x 2.84731 0 0 0 0.00000 + 9 NaCl_1 Cl_5 2.84731 0 0 1 0.09189 + 9 NaCl_1_1a1 Cl_5_3s 2.84731 0 0 1 0.00000 + 9 NaCl_1_1a1 Cl_5_3p_y 2.84731 0 0 1 0.00001 + 9 NaCl_1_1a1 Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_1a1 Cl_5_3p_x 2.84731 0 0 1 0.00000 + 9 NaCl_1_1e Cl_5_3s 2.84731 0 0 1 0.00002 + 9 NaCl_1_1e Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_1e Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_1e Cl_5_3p_x 2.84731 0 0 1 0.00000 + 9 NaCl_1_2e Cl_5_3s 2.84731 0 0 1 0.00000 + 9 NaCl_1_2e Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_2e Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_2e Cl_5_3p_x 2.84731 0 0 1 0.00001 + 9 NaCl_1_2a1 Cl_5_3s 2.84731 0 0 1 0.00029 + 9 NaCl_1_2a1 Cl_5_3p_y 2.84731 0 0 1 0.00099 + 9 NaCl_1_2a1 Cl_5_3p_z 2.84731 0 0 1 0.00004 + 9 NaCl_1_2a1 Cl_5_3p_x 2.84731 0 0 1 0.00000 + 9 NaCl_1_3a1 Cl_5_3s 2.84731 0 0 1 0.00000 + 9 NaCl_1_3a1 Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_3a1 Cl_5_3p_z 2.84731 0 0 1 0.00008 + 9 NaCl_1_3a1 Cl_5_3p_x 2.84731 0 0 1 0.00000 + 9 NaCl_1_3e Cl_5_3s 2.84731 0 0 1 0.00017 + 9 NaCl_1_3e Cl_5_3p_y 2.84731 0 0 1 0.00015 + 9 NaCl_1_3e Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_3e Cl_5_3p_x 2.84731 0 0 1 0.00009 + 9 NaCl_1_4e Cl_5_3s 2.84731 0 0 1 0.00083 + 9 NaCl_1_4e Cl_5_3p_y 2.84731 0 0 1 0.00072 + 9 NaCl_1_4e Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_4e Cl_5_3p_x 2.84731 0 0 1 0.00002 + 9 NaCl_1_4a1 Cl_5_3s 2.84731 0 0 1 0.03336 + 9 NaCl_1_4a1 Cl_5_3p_y 2.84731 0 0 1 0.00001 + 9 NaCl_1_4a1 Cl_5_3p_z 2.84731 0 0 1 0.05511 + 9 NaCl_1_4a1 Cl_5_3p_x 2.84731 0 0 1 0.00000 + 10 Na2_2 Cl_4 2.84731 0 0 0 0.08546 + 10 Na2_2_1a1u Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1u Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1u Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1u Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1g Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1g Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1g Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1g Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1g Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1g Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1g Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1g Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1u Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1u Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1u Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1u Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1u Cl_4_3s 2.84731 0 0 0 0.00002 + 10 Na2_2_2e1u Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1u Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_2e1u Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1g Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1g Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1g Cl_4_3p_z 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1g Cl_4_3p_x 2.84731 0 0 0 0.00000 + 10 Na2_2_2a1g Cl_4_3s 2.84731 0 0 0 0.01374 + 10 Na2_2_2a1g Cl_4_3p_y 2.84731 0 0 0 0.03000 + 10 Na2_2_2a1g Cl_4_3p_z 2.84731 0 0 0 0.00010 + 10 Na2_2_2a1g Cl_4_3p_x 2.84731 0 0 0 0.00010 + 10 Na2_2_2a1u Cl_4_3s 2.84731 0 0 0 0.01773 + 10 Na2_2_2a1u Cl_4_3p_y 2.84731 0 0 0 0.02355 + 10 Na2_2_2a1u Cl_4_3p_z 2.84731 0 0 0 0.00010 + 10 Na2_2_2a1u Cl_4_3p_x 2.84731 0 0 0 0.00010 + 11 Na2_2 Cl_4 2.84731 0 1 0 0.08546 + 11 Na2_2_1a1u Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1u Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1u Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1u Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1g Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1g Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1g Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1g Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1g Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1g Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1g Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1g Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1u Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1u Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1u Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1u Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1u Cl_4_3s 2.84731 0 1 0 0.00002 + 11 Na2_2_2e1u Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1u Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1u Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1g Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1g Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1g Cl_4_3p_z 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1g Cl_4_3p_x 2.84731 0 1 0 0.00000 + 11 Na2_2_2a1g Cl_4_3s 2.84731 0 1 0 0.01374 + 11 Na2_2_2a1g Cl_4_3p_y 2.84731 0 1 0 0.03000 + 11 Na2_2_2a1g Cl_4_3p_z 2.84731 0 1 0 0.00010 + 11 Na2_2_2a1g Cl_4_3p_x 2.84731 0 1 0 0.00010 + 11 Na2_2_2a1u Cl_4_3s 2.84731 0 1 0 0.01773 + 11 Na2_2_2a1u Cl_4_3p_y 2.84731 0 1 0 0.02355 + 11 Na2_2_2a1u Cl_4_3p_z 2.84731 0 1 0 0.00010 + 11 Na2_2_2a1u Cl_4_3p_x 2.84731 0 1 0 0.00010 + 12 Na2_2 Cl_5 2.84731 0 0 0 0.08546 + 12 Na2_2_1a1u Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1u Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1u Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1u Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1g Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1g Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1g Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1g Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1g Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1g Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1g Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1g Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1u Cl_5_3s 2.84731 0 0 0 0.00002 + 12 Na2_2_2e1u Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1u Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1u Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1g Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1g Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1g Cl_5_3p_z 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1g Cl_5_3p_x 2.84731 0 0 0 0.00000 + 12 Na2_2_2a1g Cl_5_3s 2.84731 0 0 0 0.01374 + 12 Na2_2_2a1g Cl_5_3p_y 2.84731 0 0 0 0.03000 + 12 Na2_2_2a1g Cl_5_3p_z 2.84731 0 0 0 0.00010 + 12 Na2_2_2a1g Cl_5_3p_x 2.84731 0 0 0 0.00010 + 12 Na2_2_2a1u Cl_5_3s 2.84731 0 0 0 0.01773 + 12 Na2_2_2a1u Cl_5_3p_y 2.84731 0 0 0 0.02355 + 12 Na2_2_2a1u Cl_5_3p_z 2.84731 0 0 0 0.00010 + 12 Na2_2_2a1u Cl_5_3p_x 2.84731 0 0 0 0.00010 + 13 Na2_2 Cl_5 2.84731 0 1 0 0.08546 + 13 Na2_2_1a1u Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1u Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1u Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1u Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1g Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1g Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1g Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1g Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1g Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1g Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1g Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1g Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1u Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1u Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1u Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1u Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1u Cl_5_3s 2.84731 0 1 0 0.00002 + 13 Na2_2_2e1u Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1u Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1u Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1g Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1g Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1g Cl_5_3p_z 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1g Cl_5_3p_x 2.84731 0 1 0 0.00000 + 13 Na2_2_2a1g Cl_5_3s 2.84731 0 1 0 0.01374 + 13 Na2_2_2a1g Cl_5_3p_y 2.84731 0 1 0 0.03000 + 13 Na2_2_2a1g Cl_5_3p_z 2.84731 0 1 0 0.00010 + 13 Na2_2_2a1g Cl_5_3p_x 2.84731 0 1 0 0.00010 + 13 Na2_2_2a1u Cl_5_3s 2.84731 0 1 0 0.01773 + 13 Na2_2_2a1u Cl_5_3p_y 2.84731 0 1 0 0.02355 + 13 Na2_2_2a1u Cl_5_3p_z 2.84731 0 1 0 0.00010 + 13 Na2_2_2a1u Cl_5_3p_x 2.84731 0 1 0 0.00010 + 14 Na2_2 Cl_6 2.84731 0 0 0 0.16947 + 14 Na2_2_1a1u Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1u Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1u Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1u Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1u Cl_6_3s 2.84731 0 0 0 0.00002 + 14 Na2_2_1e1u Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1u Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1u Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1u Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1u Cl_6_3p_y 2.84731 0 0 0 0.00001 + 14 Na2_2_2e1u Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1u Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1g Cl_6_3s 2.84731 0 0 0 0.00001 + 14 Na2_2_1a1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1g Cl_6_3p_z 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1g Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_2a1g Cl_6_3s 2.84731 0 0 0 0.06270 + 14 Na2_2_2a1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_2a1g Cl_6_3p_z 2.84731 0 0 0 0.02668 + 14 Na2_2_2a1g Cl_6_3p_x 2.84731 0 0 0 0.02668 + 14 Na2_2_2a1u Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_2a1u Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_2a1u Cl_6_3p_z 2.84731 0 0 0 0.02668 + 14 Na2_2_2a1u Cl_6_3p_x 2.84731 0 0 0 0.02668 + 15 Na2_2 Cl_6 2.84731 1 0 0 0.08495 + 15 Na2_2_1a1u Cl_6_3s 2.84731 1 0 0 0.00001 + 15 Na2_2_1a1u Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_1a1u Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_1a1u Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3s 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1g Cl_6_3s 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1g Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1g Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1g Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1u Cl_6_3s 2.84731 1 0 0 0.00001 + 15 Na2_2_1e1u Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1u Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1u Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1u Cl_6_3s 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1u Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1u Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1u Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_1a1g Cl_6_3s 2.84731 1 0 0 0.00001 + 15 Na2_2_1a1g Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_1a1g Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_1a1g Cl_6_3p_x 2.84731 1 0 0 0.00000 + 15 Na2_2_2a1g Cl_6_3s 2.84731 1 0 0 0.01423 + 15 Na2_2_2a1g Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_2a1g Cl_6_3p_z 2.84731 1 0 0 0.00005 + 15 Na2_2_2a1g Cl_6_3p_x 2.84731 1 0 0 0.02504 + 15 Na2_2_2a1u Cl_6_3s 2.84731 1 0 0 0.01718 + 15 Na2_2_2a1u Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_2a1u Cl_6_3p_z 2.84731 1 0 0 0.00005 + 15 Na2_2_2a1u Cl_6_3p_x 2.84731 1 0 0 0.02837 + 16 Na2_2 Cl_6 2.84731 0 0 1 0.08495 + 16 Na2_2_1a1u Cl_6_3s 2.84731 0 0 1 0.00001 + 16 Na2_2_1a1u Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1u Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1u Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3s 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1g Cl_6_3s 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1g Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1g Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1u Cl_6_3s 2.84731 0 0 1 0.00001 + 16 Na2_2_1e1u Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1u Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1u Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3s 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1g Cl_6_3s 2.84731 0 0 1 0.00001 + 16 Na2_2_1a1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1g Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1g Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_2a1g Cl_6_3s 2.84731 0 0 1 0.01423 + 16 Na2_2_2a1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_2a1g Cl_6_3p_z 2.84731 0 0 1 0.02504 + 16 Na2_2_2a1g Cl_6_3p_x 2.84731 0 0 1 0.00005 + 16 Na2_2_2a1u Cl_6_3s 2.84731 0 0 1 0.01718 + 16 Na2_2_2a1u Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_2a1u Cl_6_3p_z 2.84731 0 0 1 0.02837 + 16 Na2_2_2a1u Cl_6_3p_x 2.84731 0 0 1 0.00005 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/ICOBILIST.lobster b/tests/files/lobster/vasp_lobster_output_v51/ICOBILIST.lobster new file mode 100755 index 00000000..0345ffa2 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/ICOBILIST.lobster @@ -0,0 +1,410 @@ + COBI# atomMU atomNU distance translation ICOBI (at) eF + for spin 1 + 1 Na1 Cl5 2.84731 0 -1 0 0.08473 + 1 Na1_3s Cl5_3s 2.84731 0 -1 0 0.03134 + 1 Na1_3s Cl5_3p_y 2.84731 0 -1 0 0.05336 + 1 Na1_3s Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_3s Cl5_3p_x 2.84731 0 -1 0 0.00000 + 1 Na1_2p_y Cl5_3s 2.84731 0 -1 0 0.00002 + 1 Na1_2p_y Cl5_3p_y 2.84731 0 -1 0 0.00000 + 1 Na1_2p_y Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_2p_y Cl5_3p_x 2.84731 0 -1 0 0.00000 + 1 Na1_2p_z Cl5_3s 2.84731 0 -1 0 0.00000 + 1 Na1_2p_z Cl5_3p_y 2.84731 0 -1 0 0.00000 + 1 Na1_2p_z Cl5_3p_z 2.84731 0 -1 0 0.00001 + 1 Na1_2p_z Cl5_3p_x 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3s 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3p_y 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3p_x 2.84731 0 -1 0 0.00001 + 2 Na1 Cl5 2.84731 0 0 0 0.08473 + 2 Na1_3s Cl5_3s 2.84731 0 0 0 0.03134 + 2 Na1_3s Cl5_3p_y 2.84731 0 0 0 0.05335 + 2 Na1_3s Cl5_3p_z 2.84731 0 0 0 0.00000 + 2 Na1_3s Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_y Cl5_3s 2.84731 0 0 0 0.00002 + 2 Na1_2p_y Cl5_3p_y 2.84731 0 0 0 0.00000 + 2 Na1_2p_y Cl5_3p_z 2.84731 0 0 0 0.00000 + 2 Na1_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3s 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3p_y 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3p_z 2.84731 0 0 0 0.00001 + 2 Na1_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3s 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3p_y 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3p_z 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3p_x 2.84731 0 0 0 0.00001 + 3 Na1 Cl6 2.84731 0 0 0 0.08473 + 3 Na1_3s Cl6_3s 2.84731 0 0 0 0.03134 + 3 Na1_3s Cl6_3p_y 2.84731 0 0 0 0.00000 + 3 Na1_3s Cl6_3p_z 2.84731 0 0 0 0.00000 + 3 Na1_3s Cl6_3p_x 2.84731 0 0 0 0.05335 + 3 Na1_2p_y Cl6_3s 2.84731 0 0 0 0.00000 + 3 Na1_2p_y Cl6_3p_y 2.84731 0 0 0 0.00001 + 3 Na1_2p_y Cl6_3p_z 2.84731 0 0 0 0.00000 + 3 Na1_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 3 Na1_2p_z Cl6_3s 2.84731 0 0 0 0.00000 + 3 Na1_2p_z Cl6_3p_y 2.84731 0 0 0 0.00000 + 3 Na1_2p_z Cl6_3p_z 2.84731 0 0 0 0.00001 + 3 Na1_2p_z Cl6_3p_x 2.84731 0 0 0 0.00000 + 3 Na1_2p_x Cl6_3s 2.84731 0 0 0 0.00002 + 3 Na1_2p_x Cl6_3p_y 2.84731 0 0 0 0.00000 + 3 Na1_2p_x Cl6_3p_z 2.84731 0 0 0 0.00000 + 3 Na1_2p_x Cl6_3p_x 2.84731 0 0 0 0.00000 + 4 Na1 Cl6 2.84731 1 0 0 0.08473 + 4 Na1_3s Cl6_3s 2.84731 1 0 0 0.03134 + 4 Na1_3s Cl6_3p_y 2.84731 1 0 0 0.00000 + 4 Na1_3s Cl6_3p_z 2.84731 1 0 0 0.00000 + 4 Na1_3s Cl6_3p_x 2.84731 1 0 0 0.05336 + 4 Na1_2p_y Cl6_3s 2.84731 1 0 0 0.00000 + 4 Na1_2p_y Cl6_3p_y 2.84731 1 0 0 0.00001 + 4 Na1_2p_y Cl6_3p_z 2.84731 1 0 0 0.00000 + 4 Na1_2p_y Cl6_3p_x 2.84731 1 0 0 0.00000 + 4 Na1_2p_z Cl6_3s 2.84731 1 0 0 0.00000 + 4 Na1_2p_z Cl6_3p_y 2.84731 1 0 0 0.00000 + 4 Na1_2p_z Cl6_3p_z 2.84731 1 0 0 0.00001 + 4 Na1_2p_z Cl6_3p_x 2.84731 1 0 0 0.00000 + 4 Na1_2p_x Cl6_3s 2.84731 1 0 0 0.00002 + 4 Na1_2p_x Cl6_3p_y 2.84731 1 0 0 0.00000 + 4 Na1_2p_x Cl6_3p_z 2.84731 1 0 0 0.00000 + 4 Na1_2p_x Cl6_3p_x 2.84731 1 0 0 0.00000 + 5 Na1 Cl7 2.84731 0 0 0 0.08473 + 5 Na1_3s Cl7_3s 2.84731 0 0 0 0.03134 + 5 Na1_3s Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_3s Cl7_3p_z 2.84731 0 0 0 0.05335 + 5 Na1_3s Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_y Cl7_3s 2.84731 0 0 0 0.00000 + 5 Na1_2p_y Cl7_3p_y 2.84731 0 0 0 0.00001 + 5 Na1_2p_y Cl7_3p_z 2.84731 0 0 0 0.00000 + 5 Na1_2p_y Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_z Cl7_3s 2.84731 0 0 0 0.00002 + 5 Na1_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_2p_z Cl7_3p_z 2.84731 0 0 0 0.00000 + 5 Na1_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3s 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_x 2.84731 0 0 0 0.00001 + 6 Na1 Cl7 2.84731 0 0 1 0.08473 + 6 Na1_3s Cl7_3s 2.84731 0 0 1 0.03134 + 6 Na1_3s Cl7_3p_y 2.84731 0 0 1 0.00000 + 6 Na1_3s Cl7_3p_z 2.84731 0 0 1 0.05335 + 6 Na1_3s Cl7_3p_x 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3s 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3p_y 2.84731 0 0 1 0.00001 + 6 Na1_2p_y Cl7_3p_z 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3p_x 2.84731 0 0 1 0.00000 + 6 Na1_2p_z Cl7_3s 2.84731 0 0 1 0.00002 + 6 Na1_2p_z Cl7_3p_y 2.84731 0 0 1 0.00000 + 6 Na1_2p_z Cl7_3p_z 2.84731 0 0 1 0.00000 + 6 Na1_2p_z Cl7_3p_x 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3s 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_y 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_z 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_x 2.84731 0 0 1 0.00001 + 7 Na2 Cl5 2.84731 -1 0 0 0.08473 + 7 Na2_3s Cl5_3s 2.84731 -1 0 0 0.03134 + 7 Na2_3s Cl5_3p_y 2.84731 -1 0 0 0.00000 + 7 Na2_3s Cl5_3p_z 2.84731 -1 0 0 0.00000 + 7 Na2_3s Cl5_3p_x 2.84731 -1 0 0 0.05336 + 7 Na2_2p_y Cl5_3s 2.84731 -1 0 0 0.00000 + 7 Na2_2p_y Cl5_3p_y 2.84731 -1 0 0 0.00001 + 7 Na2_2p_y Cl5_3p_z 2.84731 -1 0 0 0.00000 + 7 Na2_2p_y Cl5_3p_x 2.84731 -1 0 0 0.00000 + 7 Na2_2p_z Cl5_3s 2.84731 -1 0 0 0.00000 + 7 Na2_2p_z Cl5_3p_y 2.84731 -1 0 0 0.00000 + 7 Na2_2p_z Cl5_3p_z 2.84731 -1 0 0 0.00001 + 7 Na2_2p_z Cl5_3p_x 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3s 2.84731 -1 0 0 0.00002 + 7 Na2_2p_x Cl5_3p_y 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3p_z 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3p_x 2.84731 -1 0 0 0.00000 + 8 Na2 Cl5 2.84731 0 0 0 0.08473 + 8 Na2_3s Cl5_3s 2.84731 0 0 0 0.03134 + 8 Na2_3s Cl5_3p_y 2.84731 0 0 0 0.00000 + 8 Na2_3s Cl5_3p_z 2.84731 0 0 0 0.00000 + 8 Na2_3s Cl5_3p_x 2.84731 0 0 0 0.05335 + 8 Na2_2p_y Cl5_3s 2.84731 0 0 0 0.00000 + 8 Na2_2p_y Cl5_3p_y 2.84731 0 0 0 0.00001 + 8 Na2_2p_y Cl5_3p_z 2.84731 0 0 0 0.00000 + 8 Na2_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 8 Na2_2p_z Cl5_3s 2.84731 0 0 0 0.00000 + 8 Na2_2p_z Cl5_3p_y 2.84731 0 0 0 0.00000 + 8 Na2_2p_z Cl5_3p_z 2.84731 0 0 0 0.00001 + 8 Na2_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3s 2.84731 0 0 0 0.00002 + 8 Na2_2p_x Cl5_3p_y 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3p_z 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3p_x 2.84731 0 0 0 0.00000 + 9 Na2 Cl6 2.84731 0 0 0 0.08473 + 9 Na2_3s Cl6_3s 2.84731 0 0 0 0.03134 + 9 Na2_3s Cl6_3p_y 2.84731 0 0 0 0.05336 + 9 Na2_3s Cl6_3p_z 2.84731 0 0 0 0.00000 + 9 Na2_3s Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_y Cl6_3s 2.84731 0 0 0 0.00002 + 9 Na2_2p_y Cl6_3p_y 2.84731 0 0 0 0.00000 + 9 Na2_2p_y Cl6_3p_z 2.84731 0 0 0 0.00000 + 9 Na2_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_z Cl6_3s 2.84731 0 0 0 0.00000 + 9 Na2_2p_z Cl6_3p_y 2.84731 0 0 0 0.00000 + 9 Na2_2p_z Cl6_3p_z 2.84731 0 0 0 0.00001 + 9 Na2_2p_z Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3s 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_y 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_z 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_x 2.84731 0 0 0 0.00001 + 10 Na2 Cl6 2.84731 0 1 0 0.08473 + 10 Na2_3s Cl6_3s 2.84731 0 1 0 0.03134 + 10 Na2_3s Cl6_3p_y 2.84731 0 1 0 0.05335 + 10 Na2_3s Cl6_3p_z 2.84731 0 1 0 0.00000 + 10 Na2_3s Cl6_3p_x 2.84731 0 1 0 0.00000 + 10 Na2_2p_y Cl6_3s 2.84731 0 1 0 0.00002 + 10 Na2_2p_y Cl6_3p_y 2.84731 0 1 0 0.00000 + 10 Na2_2p_y Cl6_3p_z 2.84731 0 1 0 0.00000 + 10 Na2_2p_y Cl6_3p_x 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3s 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3p_y 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3p_z 2.84731 0 1 0 0.00001 + 10 Na2_2p_z Cl6_3p_x 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3s 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_y 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_z 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_x 2.84731 0 1 0 0.00001 + 11 Na2 Cl8 2.84731 0 0 0 0.08473 + 11 Na2_3s Cl8_3s 2.84731 0 0 0 0.03134 + 11 Na2_3s Cl8_3p_y 2.84731 0 0 0 0.00000 + 11 Na2_3s Cl8_3p_z 2.84731 0 0 0 0.05336 + 11 Na2_3s Cl8_3p_x 2.84731 0 0 0 0.00000 + 11 Na2_2p_y Cl8_3s 2.84731 0 0 0 0.00000 + 11 Na2_2p_y Cl8_3p_y 2.84731 0 0 0 0.00001 + 11 Na2_2p_y Cl8_3p_z 2.84731 0 0 0 0.00000 + 11 Na2_2p_y Cl8_3p_x 2.84731 0 0 0 0.00000 + 11 Na2_2p_z Cl8_3s 2.84731 0 0 0 0.00002 + 11 Na2_2p_z Cl8_3p_y 2.84731 0 0 0 0.00000 + 11 Na2_2p_z Cl8_3p_z 2.84731 0 0 0 0.00000 + 11 Na2_2p_z Cl8_3p_x 2.84731 0 0 0 0.00000 + 11 Na2_2p_x Cl8_3s 2.84731 0 0 0 0.00000 + 11 Na2_2p_x Cl8_3p_y 2.84731 0 0 0 0.00000 + 11 Na2_2p_x Cl8_3p_z 2.84731 0 0 0 0.00000 + 11 Na2_2p_x Cl8_3p_x 2.84731 0 0 0 0.00001 + 12 Na2 Cl8 2.84731 0 0 1 0.08473 + 12 Na2_3s Cl8_3s 2.84731 0 0 1 0.03134 + 12 Na2_3s Cl8_3p_y 2.84731 0 0 1 0.00000 + 12 Na2_3s Cl8_3p_z 2.84731 0 0 1 0.05336 + 12 Na2_3s Cl8_3p_x 2.84731 0 0 1 0.00000 + 12 Na2_2p_y Cl8_3s 2.84731 0 0 1 0.00000 + 12 Na2_2p_y Cl8_3p_y 2.84731 0 0 1 0.00001 + 12 Na2_2p_y Cl8_3p_z 2.84731 0 0 1 0.00000 + 12 Na2_2p_y Cl8_3p_x 2.84731 0 0 1 0.00000 + 12 Na2_2p_z Cl8_3s 2.84731 0 0 1 0.00002 + 12 Na2_2p_z Cl8_3p_y 2.84731 0 0 1 0.00000 + 12 Na2_2p_z Cl8_3p_z 2.84731 0 0 1 0.00000 + 12 Na2_2p_z Cl8_3p_x 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3s 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3p_y 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3p_z 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3p_x 2.84731 0 0 1 0.00001 + 13 Na3 Cl5 2.84731 0 0 -1 0.08473 + 13 Na3_3s Cl5_3s 2.84731 0 0 -1 0.03134 + 13 Na3_3s Cl5_3p_y 2.84731 0 0 -1 0.00000 + 13 Na3_3s Cl5_3p_z 2.84731 0 0 -1 0.05336 + 13 Na3_3s Cl5_3p_x 2.84731 0 0 -1 0.00000 + 13 Na3_2p_y Cl5_3s 2.84731 0 0 -1 0.00000 + 13 Na3_2p_y Cl5_3p_y 2.84731 0 0 -1 0.00001 + 13 Na3_2p_y Cl5_3p_z 2.84731 0 0 -1 0.00000 + 13 Na3_2p_y Cl5_3p_x 2.84731 0 0 -1 0.00000 + 13 Na3_2p_z Cl5_3s 2.84731 0 0 -1 0.00002 + 13 Na3_2p_z Cl5_3p_y 2.84731 0 0 -1 0.00000 + 13 Na3_2p_z Cl5_3p_z 2.84731 0 0 -1 0.00000 + 13 Na3_2p_z Cl5_3p_x 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3s 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3p_y 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3p_z 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3p_x 2.84731 0 0 -1 0.00001 + 14 Na3 Cl5 2.84731 0 0 0 0.08473 + 14 Na3_3s Cl5_3s 2.84731 0 0 0 0.03134 + 14 Na3_3s Cl5_3p_y 2.84731 0 0 0 0.00000 + 14 Na3_3s Cl5_3p_z 2.84731 0 0 0 0.05336 + 14 Na3_3s Cl5_3p_x 2.84731 0 0 0 0.00000 + 14 Na3_2p_y Cl5_3s 2.84731 0 0 0 0.00000 + 14 Na3_2p_y Cl5_3p_y 2.84731 0 0 0 0.00001 + 14 Na3_2p_y Cl5_3p_z 2.84731 0 0 0 0.00000 + 14 Na3_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 14 Na3_2p_z Cl5_3s 2.84731 0 0 0 0.00002 + 14 Na3_2p_z Cl5_3p_y 2.84731 0 0 0 0.00000 + 14 Na3_2p_z Cl5_3p_z 2.84731 0 0 0 0.00000 + 14 Na3_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 14 Na3_2p_x Cl5_3s 2.84731 0 0 0 0.00000 + 14 Na3_2p_x Cl5_3p_y 2.84731 0 0 0 0.00000 + 14 Na3_2p_x Cl5_3p_z 2.84731 0 0 0 0.00000 + 14 Na3_2p_x Cl5_3p_x 2.84731 0 0 0 0.00001 + 15 Na3 Cl7 2.84731 0 0 0 0.08473 + 15 Na3_3s Cl7_3s 2.84731 0 0 0 0.03134 + 15 Na3_3s Cl7_3p_y 2.84731 0 0 0 0.05335 + 15 Na3_3s Cl7_3p_z 2.84731 0 0 0 0.00000 + 15 Na3_3s Cl7_3p_x 2.84731 0 0 0 0.00000 + 15 Na3_2p_y Cl7_3s 2.84731 0 0 0 0.00002 + 15 Na3_2p_y Cl7_3p_y 2.84731 0 0 0 0.00000 + 15 Na3_2p_y Cl7_3p_z 2.84731 0 0 0 0.00000 + 15 Na3_2p_y Cl7_3p_x 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3s 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3p_z 2.84731 0 0 0 0.00001 + 15 Na3_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3s 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3p_x 2.84731 0 0 0 0.00001 + 16 Na3 Cl7 2.84731 0 1 0 0.08473 + 16 Na3_3s Cl7_3s 2.84731 0 1 0 0.03134 + 16 Na3_3s Cl7_3p_y 2.84731 0 1 0 0.05336 + 16 Na3_3s Cl7_3p_z 2.84731 0 1 0 0.00000 + 16 Na3_3s Cl7_3p_x 2.84731 0 1 0 0.00000 + 16 Na3_2p_y Cl7_3s 2.84731 0 1 0 0.00002 + 16 Na3_2p_y Cl7_3p_y 2.84731 0 1 0 0.00000 + 16 Na3_2p_y Cl7_3p_z 2.84731 0 1 0 0.00000 + 16 Na3_2p_y Cl7_3p_x 2.84731 0 1 0 0.00000 + 16 Na3_2p_z Cl7_3s 2.84731 0 1 0 0.00000 + 16 Na3_2p_z Cl7_3p_y 2.84731 0 1 0 0.00000 + 16 Na3_2p_z Cl7_3p_z 2.84731 0 1 0 0.00001 + 16 Na3_2p_z Cl7_3p_x 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3s 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3p_y 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3p_z 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3p_x 2.84731 0 1 0 0.00001 + 17 Na3 Cl8 2.84731 0 0 0 0.08473 + 17 Na3_3s Cl8_3s 2.84731 0 0 0 0.03134 + 17 Na3_3s Cl8_3p_y 2.84731 0 0 0 0.00000 + 17 Na3_3s Cl8_3p_z 2.84731 0 0 0 0.00000 + 17 Na3_3s Cl8_3p_x 2.84731 0 0 0 0.05335 + 17 Na3_2p_y Cl8_3s 2.84731 0 0 0 0.00000 + 17 Na3_2p_y Cl8_3p_y 2.84731 0 0 0 0.00001 + 17 Na3_2p_y Cl8_3p_z 2.84731 0 0 0 0.00000 + 17 Na3_2p_y Cl8_3p_x 2.84731 0 0 0 0.00000 + 17 Na3_2p_z Cl8_3s 2.84731 0 0 0 0.00000 + 17 Na3_2p_z Cl8_3p_y 2.84731 0 0 0 0.00000 + 17 Na3_2p_z Cl8_3p_z 2.84731 0 0 0 0.00001 + 17 Na3_2p_z Cl8_3p_x 2.84731 0 0 0 0.00000 + 17 Na3_2p_x Cl8_3s 2.84731 0 0 0 0.00002 + 17 Na3_2p_x Cl8_3p_y 2.84731 0 0 0 0.00000 + 17 Na3_2p_x Cl8_3p_z 2.84731 0 0 0 0.00000 + 17 Na3_2p_x Cl8_3p_x 2.84731 0 0 0 0.00000 + 18 Na3 Cl8 2.84731 1 0 0 0.08473 + 18 Na3_3s Cl8_3s 2.84731 1 0 0 0.03134 + 18 Na3_3s Cl8_3p_y 2.84731 1 0 0 0.00000 + 18 Na3_3s Cl8_3p_z 2.84731 1 0 0 0.00000 + 18 Na3_3s Cl8_3p_x 2.84731 1 0 0 0.05336 + 18 Na3_2p_y Cl8_3s 2.84731 1 0 0 0.00000 + 18 Na3_2p_y Cl8_3p_y 2.84731 1 0 0 0.00001 + 18 Na3_2p_y Cl8_3p_z 2.84731 1 0 0 0.00000 + 18 Na3_2p_y Cl8_3p_x 2.84731 1 0 0 0.00000 + 18 Na3_2p_z Cl8_3s 2.84731 1 0 0 0.00000 + 18 Na3_2p_z Cl8_3p_y 2.84731 1 0 0 0.00000 + 18 Na3_2p_z Cl8_3p_z 2.84731 1 0 0 0.00001 + 18 Na3_2p_z Cl8_3p_x 2.84731 1 0 0 0.00000 + 18 Na3_2p_x Cl8_3s 2.84731 1 0 0 0.00002 + 18 Na3_2p_x Cl8_3p_y 2.84731 1 0 0 0.00000 + 18 Na3_2p_x Cl8_3p_z 2.84731 1 0 0 0.00000 + 18 Na3_2p_x Cl8_3p_x 2.84731 1 0 0 0.00000 + 19 Na4 Cl6 2.84731 0 0 -1 0.08473 + 19 Na4_3s Cl6_3s 2.84731 0 0 -1 0.03134 + 19 Na4_3s Cl6_3p_y 2.84731 0 0 -1 0.00000 + 19 Na4_3s Cl6_3p_z 2.84731 0 0 -1 0.05335 + 19 Na4_3s Cl6_3p_x 2.84731 0 0 -1 0.00000 + 19 Na4_2p_y Cl6_3s 2.84731 0 0 -1 0.00000 + 19 Na4_2p_y Cl6_3p_y 2.84731 0 0 -1 0.00001 + 19 Na4_2p_y Cl6_3p_z 2.84731 0 0 -1 0.00000 + 19 Na4_2p_y Cl6_3p_x 2.84731 0 0 -1 0.00000 + 19 Na4_2p_z Cl6_3s 2.84731 0 0 -1 0.00002 + 19 Na4_2p_z Cl6_3p_y 2.84731 0 0 -1 0.00000 + 19 Na4_2p_z Cl6_3p_z 2.84731 0 0 -1 0.00000 + 19 Na4_2p_z Cl6_3p_x 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3s 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3p_y 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3p_z 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3p_x 2.84731 0 0 -1 0.00001 + 20 Na4 Cl6 2.84731 0 0 0 0.08473 + 20 Na4_3s Cl6_3s 2.84731 0 0 0 0.03134 + 20 Na4_3s Cl6_3p_y 2.84731 0 0 0 0.00000 + 20 Na4_3s Cl6_3p_z 2.84731 0 0 0 0.05335 + 20 Na4_3s Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3s 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3p_y 2.84731 0 0 0 0.00001 + 20 Na4_2p_y Cl6_3p_z 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_z Cl6_3s 2.84731 0 0 0 0.00002 + 20 Na4_2p_z Cl6_3p_y 2.84731 0 0 0 0.00000 + 20 Na4_2p_z Cl6_3p_z 2.84731 0 0 0 0.00000 + 20 Na4_2p_z Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3s 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3p_y 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3p_z 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3p_x 2.84731 0 0 0 0.00001 + 21 Na4 Cl7 2.84731 -1 0 0 0.08473 + 21 Na4_3s Cl7_3s 2.84731 -1 0 0 0.03134 + 21 Na4_3s Cl7_3p_y 2.84731 -1 0 0 0.00000 + 21 Na4_3s Cl7_3p_z 2.84731 -1 0 0 0.00000 + 21 Na4_3s Cl7_3p_x 2.84731 -1 0 0 0.05336 + 21 Na4_2p_y Cl7_3s 2.84731 -1 0 0 0.00000 + 21 Na4_2p_y Cl7_3p_y 2.84731 -1 0 0 0.00001 + 21 Na4_2p_y Cl7_3p_z 2.84731 -1 0 0 0.00000 + 21 Na4_2p_y Cl7_3p_x 2.84731 -1 0 0 0.00000 + 21 Na4_2p_z Cl7_3s 2.84731 -1 0 0 0.00000 + 21 Na4_2p_z Cl7_3p_y 2.84731 -1 0 0 0.00000 + 21 Na4_2p_z Cl7_3p_z 2.84731 -1 0 0 0.00001 + 21 Na4_2p_z Cl7_3p_x 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3s 2.84731 -1 0 0 0.00002 + 21 Na4_2p_x Cl7_3p_y 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3p_z 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3p_x 2.84731 -1 0 0 0.00000 + 22 Na4 Cl7 2.84731 0 0 0 0.08473 + 22 Na4_3s Cl7_3s 2.84731 0 0 0 0.03134 + 22 Na4_3s Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_3s Cl7_3p_z 2.84731 0 0 0 0.00000 + 22 Na4_3s Cl7_3p_x 2.84731 0 0 0 0.05335 + 22 Na4_2p_y Cl7_3s 2.84731 0 0 0 0.00000 + 22 Na4_2p_y Cl7_3p_y 2.84731 0 0 0 0.00001 + 22 Na4_2p_y Cl7_3p_z 2.84731 0 0 0 0.00000 + 22 Na4_2p_y Cl7_3p_x 2.84731 0 0 0 0.00000 + 22 Na4_2p_z Cl7_3s 2.84731 0 0 0 0.00000 + 22 Na4_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_2p_z Cl7_3p_z 2.84731 0 0 0 0.00001 + 22 Na4_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3s 2.84731 0 0 0 0.00002 + 22 Na4_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3p_x 2.84731 0 0 0 0.00000 + 23 Na4 Cl8 2.84731 0 -1 0 0.08473 + 23 Na4_3s Cl8_3s 2.84731 0 -1 0 0.03134 + 23 Na4_3s Cl8_3p_y 2.84731 0 -1 0 0.05335 + 23 Na4_3s Cl8_3p_z 2.84731 0 -1 0 0.00000 + 23 Na4_3s Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_y Cl8_3s 2.84731 0 -1 0 0.00002 + 23 Na4_2p_y Cl8_3p_y 2.84731 0 -1 0 0.00000 + 23 Na4_2p_y Cl8_3p_z 2.84731 0 -1 0 0.00000 + 23 Na4_2p_y Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_z Cl8_3s 2.84731 0 -1 0 0.00000 + 23 Na4_2p_z Cl8_3p_y 2.84731 0 -1 0 0.00000 + 23 Na4_2p_z Cl8_3p_z 2.84731 0 -1 0 0.00001 + 23 Na4_2p_z Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3s 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3p_y 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3p_z 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3p_x 2.84731 0 -1 0 0.00001 + 24 Na4 Cl8 2.84731 0 0 0 0.08473 + 24 Na4_3s Cl8_3s 2.84731 0 0 0 0.03134 + 24 Na4_3s Cl8_3p_y 2.84731 0 0 0 0.05336 + 24 Na4_3s Cl8_3p_z 2.84731 0 0 0 0.00000 + 24 Na4_3s Cl8_3p_x 2.84731 0 0 0 0.00000 + 24 Na4_2p_y Cl8_3s 2.84731 0 0 0 0.00002 + 24 Na4_2p_y Cl8_3p_y 2.84731 0 0 0 0.00000 + 24 Na4_2p_y Cl8_3p_z 2.84731 0 0 0 0.00000 + 24 Na4_2p_y Cl8_3p_x 2.84731 0 0 0 0.00000 + 24 Na4_2p_z Cl8_3s 2.84731 0 0 0 0.00000 + 24 Na4_2p_z Cl8_3p_y 2.84731 0 0 0 0.00000 + 24 Na4_2p_z Cl8_3p_z 2.84731 0 0 0 0.00001 + 24 Na4_2p_z Cl8_3p_x 2.84731 0 0 0 0.00000 + 24 Na4_2p_x Cl8_3s 2.84731 0 0 0 0.00000 + 24 Na4_2p_x Cl8_3p_y 2.84731 0 0 0 0.00000 + 24 Na4_2p_x Cl8_3p_z 2.84731 0 0 0 0.00000 + 24 Na4_2p_x Cl8_3p_x 2.84731 0 0 0 0.00001 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.LCFO.lobster b/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.LCFO.lobster new file mode 100755 index 00000000..263ea668 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.LCFO.lobster @@ -0,0 +1,690 @@ + COHP# fragmentAlpha fragmentBeta distance translation ICOHP (at) eF + for spin 1 + 1 NaCl_1 NaCl_1 2.84731 0 -1 0 -0.57919 + 1 NaCl_1_1a1 NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1a1 NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1a1 NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1a1 NaCl_1_2a1 2.84731 0 -1 0 0.00027 + 1 NaCl_1_1a1 NaCl_1_3a1 2.84731 0 -1 0 -0.00009 + 1 NaCl_1_1a1 NaCl_1_3e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_1a1 NaCl_1_4e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_1a1 NaCl_1_4a1 2.84731 0 -1 0 -0.00100 + 1 NaCl_1_1e NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1e NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1e NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1e NaCl_1_2a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_1e NaCl_1_3a1 2.84731 0 -1 0 0.00000 + 1 NaCl_1_1e NaCl_1_3e 2.84731 0 -1 0 0.00006 + 1 NaCl_1_1e NaCl_1_4e 2.84731 0 -1 0 0.00008 + 1 NaCl_1_1e NaCl_1_4a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2e NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2e NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2e NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2e NaCl_1_2a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2e NaCl_1_3a1 2.84731 0 -1 0 0.00000 + 1 NaCl_1_2e NaCl_1_3e 2.84731 0 -1 0 0.00008 + 1 NaCl_1_2e NaCl_1_4e 2.84731 0 -1 0 0.00006 + 1 NaCl_1_2e NaCl_1_4a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_2a1 2.84731 0 -1 0 -0.00042 + 1 NaCl_1_2a1 NaCl_1_3a1 2.84731 0 -1 0 0.00006 + 1 NaCl_1_2a1 NaCl_1_3e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_4e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_2a1 NaCl_1_4a1 2.84731 0 -1 0 -0.00005 + 1 NaCl_1_3a1 NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3a1 NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3a1 NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3a1 NaCl_1_2a1 2.84731 0 -1 0 -0.00076 + 1 NaCl_1_3a1 NaCl_1_3a1 2.84731 0 -1 0 -0.00020 + 1 NaCl_1_3a1 NaCl_1_3e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3a1 NaCl_1_4e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3a1 NaCl_1_4a1 2.84731 0 -1 0 -0.00035 + 1 NaCl_1_3e NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3e NaCl_1_1e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_3e NaCl_1_2e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_3e NaCl_1_2a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3e NaCl_1_3a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3e NaCl_1_3e 2.84731 0 -1 0 -0.00011 + 1 NaCl_1_3e NaCl_1_4e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_3e NaCl_1_4a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4e NaCl_1_1a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4e NaCl_1_1e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_4e NaCl_1_2e 2.84731 0 -1 0 0.00000 + 1 NaCl_1_4e NaCl_1_2a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4e NaCl_1_3a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4e NaCl_1_3e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4e NaCl_1_4e 2.84731 0 -1 0 -0.00011 + 1 NaCl_1_4e NaCl_1_4a1 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4a1 NaCl_1_1a1 2.84731 0 -1 0 -0.00019 + 1 NaCl_1_4a1 NaCl_1_1e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4a1 NaCl_1_2e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4a1 NaCl_1_2a1 2.84731 0 -1 0 -0.31665 + 1 NaCl_1_4a1 NaCl_1_3a1 2.84731 0 -1 0 -0.25964 + 1 NaCl_1_4a1 NaCl_1_3e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4a1 NaCl_1_4e 2.84731 0 -1 0 -0.00000 + 1 NaCl_1_4a1 NaCl_1_4a1 2.84731 0 -1 0 -0.00023 + 2 NaCl_1 NaCl_1 2.84731 0 1 0 -0.57919 + 2 NaCl_1_1a1 NaCl_1_1a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_1e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_2e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_2a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_3a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_3e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_4e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1a1 NaCl_1_4a1 2.84731 0 1 0 -0.00019 + 2 NaCl_1_1e NaCl_1_1a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1e NaCl_1_1e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1e NaCl_1_2e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1e NaCl_1_2a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1e NaCl_1_3a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_1e NaCl_1_3e 2.84731 0 1 0 0.00000 + 2 NaCl_1_1e NaCl_1_4e 2.84731 0 1 0 0.00000 + 2 NaCl_1_1e NaCl_1_4a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_1a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_1e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_2e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_2a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_3a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2e NaCl_1_3e 2.84731 0 1 0 0.00000 + 2 NaCl_1_2e NaCl_1_4e 2.84731 0 1 0 0.00000 + 2 NaCl_1_2e NaCl_1_4a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2a1 NaCl_1_1a1 2.84731 0 1 0 0.00027 + 2 NaCl_1_2a1 NaCl_1_1e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2a1 NaCl_1_2e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2a1 NaCl_1_2a1 2.84731 0 1 0 -0.00042 + 2 NaCl_1_2a1 NaCl_1_3a1 2.84731 0 1 0 -0.00076 + 2 NaCl_1_2a1 NaCl_1_3e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2a1 NaCl_1_4e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_2a1 NaCl_1_4a1 2.84731 0 1 0 -0.31665 + 2 NaCl_1_3a1 NaCl_1_1a1 2.84731 0 1 0 -0.00009 + 2 NaCl_1_3a1 NaCl_1_1e 2.84731 0 1 0 0.00000 + 2 NaCl_1_3a1 NaCl_1_2e 2.84731 0 1 0 0.00000 + 2 NaCl_1_3a1 NaCl_1_2a1 2.84731 0 1 0 0.00006 + 2 NaCl_1_3a1 NaCl_1_3a1 2.84731 0 1 0 -0.00020 + 2 NaCl_1_3a1 NaCl_1_3e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_3a1 NaCl_1_4e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_3a1 NaCl_1_4a1 2.84731 0 1 0 -0.25964 + 2 NaCl_1_3e NaCl_1_1a1 2.84731 0 1 0 0.00000 + 2 NaCl_1_3e NaCl_1_1e 2.84731 0 1 0 0.00006 + 2 NaCl_1_3e NaCl_1_2e 2.84731 0 1 0 0.00008 + 2 NaCl_1_3e NaCl_1_2a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_3e NaCl_1_3a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_3e NaCl_1_3e 2.84731 0 1 0 -0.00011 + 2 NaCl_1_3e NaCl_1_4e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_3e NaCl_1_4a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4e NaCl_1_1a1 2.84731 0 1 0 0.00000 + 2 NaCl_1_4e NaCl_1_1e 2.84731 0 1 0 0.00008 + 2 NaCl_1_4e NaCl_1_2e 2.84731 0 1 0 0.00006 + 2 NaCl_1_4e NaCl_1_2a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4e NaCl_1_3a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4e NaCl_1_3e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4e NaCl_1_4e 2.84731 0 1 0 -0.00011 + 2 NaCl_1_4e NaCl_1_4a1 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4a1 NaCl_1_1a1 2.84731 0 1 0 -0.00100 + 2 NaCl_1_4a1 NaCl_1_1e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4a1 NaCl_1_2e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4a1 NaCl_1_2a1 2.84731 0 1 0 -0.00005 + 2 NaCl_1_4a1 NaCl_1_3a1 2.84731 0 1 0 -0.00035 + 2 NaCl_1_4a1 NaCl_1_3e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4a1 NaCl_1_4e 2.84731 0 1 0 -0.00000 + 2 NaCl_1_4a1 NaCl_1_4a1 2.84731 0 1 0 -0.00023 + 3 NaCl_1 Na2_2 2.84731 0 0 0 -1.19044 + 3 NaCl_1_1a1 Na2_2_1a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1a1 Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1a1 Na2_2_2e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1a1 Na2_2_1e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1a1 Na2_2_2e1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_1a1 Na2_2_1a1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1a1 Na2_2_2a1g 2.84731 0 0 0 -0.00295 + 3 NaCl_1_1a1 Na2_2_2a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_1a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_2e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_1e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_2e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_1e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_1e Na2_2_2a1g 2.84731 0 0 0 -0.00096 + 3 NaCl_1_1e Na2_2_2a1u 2.84731 0 0 0 -0.00027 + 3 NaCl_1_2e Na2_2_1a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2e Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2e Na2_2_2e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2e Na2_2_1e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2e Na2_2_2e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2e Na2_2_1a1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2e Na2_2_2a1g 2.84731 0 0 0 -0.00027 + 3 NaCl_1_2e Na2_2_2a1u 2.84731 0 0 0 -0.00096 + 3 NaCl_1_2a1 Na2_2_1a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_2a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_2a1 Na2_2_1e1u 2.84731 0 0 0 0.00034 + 3 NaCl_1_2a1 Na2_2_2e1u 2.84731 0 0 0 -0.00003 + 3 NaCl_1_2a1 Na2_2_1a1g 2.84731 0 0 0 0.00019 + 3 NaCl_1_2a1 Na2_2_2a1g 2.84731 0 0 0 -0.68119 + 3 NaCl_1_2a1 Na2_2_2a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_3a1 Na2_2_1a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_3a1 Na2_2_1e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_2e1g 2.84731 0 0 0 0.00000 + 3 NaCl_1_3a1 Na2_2_1e1u 2.84731 0 0 0 -0.00003 + 3 NaCl_1_3a1 Na2_2_2e1u 2.84731 0 0 0 0.00021 + 3 NaCl_1_3a1 Na2_2_1a1g 2.84731 0 0 0 -0.00003 + 3 NaCl_1_3a1 Na2_2_2a1g 2.84731 0 0 0 -0.00015 + 3 NaCl_1_3a1 Na2_2_2a1u 2.84731 0 0 0 0.00000 + 3 NaCl_1_3e Na2_2_1a1u 2.84731 0 0 0 -0.00002 + 3 NaCl_1_3e Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_3e Na2_2_2e1g 2.84731 0 0 0 0.00005 + 3 NaCl_1_3e Na2_2_1e1u 2.84731 0 0 0 -0.00059 + 3 NaCl_1_3e Na2_2_2e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_3e Na2_2_1a1g 2.84731 0 0 0 -0.00019 + 3 NaCl_1_3e Na2_2_2a1g 2.84731 0 0 0 -0.20958 + 3 NaCl_1_3e Na2_2_2a1u 2.84731 0 0 0 -0.03044 + 3 NaCl_1_4e Na2_2_1a1u 2.84731 0 0 0 -0.00016 + 3 NaCl_1_4e Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_4e Na2_2_2e1g 2.84731 0 0 0 0.00038 + 3 NaCl_1_4e Na2_2_1e1u 2.84731 0 0 0 -0.00009 + 3 NaCl_1_4e Na2_2_2e1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_4e Na2_2_1a1g 2.84731 0 0 0 -0.00003 + 3 NaCl_1_4e Na2_2_2a1g 2.84731 0 0 0 -0.03030 + 3 NaCl_1_4e Na2_2_2a1u 2.84731 0 0 0 -0.21059 + 3 NaCl_1_4a1 Na2_2_1a1u 2.84731 0 0 0 -0.00000 + 3 NaCl_1_4a1 Na2_2_1e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_4a1 Na2_2_2e1g 2.84731 0 0 0 -0.00000 + 3 NaCl_1_4a1 Na2_2_1e1u 2.84731 0 0 0 -0.00109 + 3 NaCl_1_4a1 Na2_2_2e1u 2.84731 0 0 0 -0.00215 + 3 NaCl_1_4a1 Na2_2_1a1g 2.84731 0 0 0 -0.00117 + 3 NaCl_1_4a1 Na2_2_2a1g 2.84731 0 0 0 -0.01836 + 3 NaCl_1_4a1 Na2_2_2a1u 2.84731 0 0 0 -0.00000 + 4 NaCl_1 Na2_2 2.84731 1 0 0 -0.59758 + 4 NaCl_1_1a1 Na2_2_1a1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1a1 Na2_2_1e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_2e1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1a1 Na2_2_1e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1a1 Na2_2_2e1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_1a1 Na2_2_1a1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1a1 Na2_2_2a1g 2.84731 1 0 0 -0.00061 + 4 NaCl_1_1a1 Na2_2_2a1u 2.84731 1 0 0 -0.00088 + 4 NaCl_1_1e Na2_2_1a1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_1e1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_2e1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_1e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_2e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_1a1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_1e Na2_2_2a1g 2.84731 1 0 0 -0.00008 + 4 NaCl_1_1e Na2_2_2a1u 2.84731 1 0 0 -0.00003 + 4 NaCl_1_2e Na2_2_1a1u 2.84731 1 0 0 0.00000 + 4 NaCl_1_2e Na2_2_1e1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_2e Na2_2_2e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_2e Na2_2_1e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_2e Na2_2_2e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_2e Na2_2_1a1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_2e Na2_2_2a1g 2.84731 1 0 0 -0.00043 + 4 NaCl_1_2e Na2_2_2a1u 2.84731 1 0 0 -0.00073 + 4 NaCl_1_2a1 Na2_2_1a1u 2.84731 1 0 0 0.00008 + 4 NaCl_1_2a1 Na2_2_1e1g 2.84731 1 0 0 -0.00001 + 4 NaCl_1_2a1 Na2_2_2e1g 2.84731 1 0 0 0.00007 + 4 NaCl_1_2a1 Na2_2_1e1u 2.84731 1 0 0 0.00010 + 4 NaCl_1_2a1 Na2_2_2e1u 2.84731 1 0 0 -0.00001 + 4 NaCl_1_2a1 Na2_2_1a1g 2.84731 1 0 0 0.00008 + 4 NaCl_1_2a1 Na2_2_2a1g 2.84731 1 0 0 -0.15102 + 4 NaCl_1_2a1 Na2_2_2a1u 2.84731 1 0 0 -0.19081 + 4 NaCl_1_3a1 Na2_2_1a1u 2.84731 1 0 0 -0.00001 + 4 NaCl_1_3a1 Na2_2_1e1g 2.84731 1 0 0 0.00005 + 4 NaCl_1_3a1 Na2_2_2e1g 2.84731 1 0 0 -0.00001 + 4 NaCl_1_3a1 Na2_2_1e1u 2.84731 1 0 0 -0.00001 + 4 NaCl_1_3a1 Na2_2_2e1u 2.84731 1 0 0 0.00006 + 4 NaCl_1_3a1 Na2_2_1a1g 2.84731 1 0 0 -0.00001 + 4 NaCl_1_3a1 Na2_2_2a1g 2.84731 1 0 0 -0.00002 + 4 NaCl_1_3a1 Na2_2_2a1u 2.84731 1 0 0 -0.00006 + 4 NaCl_1_3e Na2_2_1a1u 2.84731 1 0 0 -0.00005 + 4 NaCl_1_3e Na2_2_1e1g 2.84731 1 0 0 -0.00000 + 4 NaCl_1_3e Na2_2_2e1g 2.84731 1 0 0 -0.00017 + 4 NaCl_1_3e Na2_2_1e1u 2.84731 1 0 0 -0.00019 + 4 NaCl_1_3e Na2_2_2e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_3e Na2_2_1a1g 2.84731 1 0 0 0.00010 + 4 NaCl_1_3e Na2_2_2a1g 2.84731 1 0 0 -0.08718 + 4 NaCl_1_3e Na2_2_2a1u 2.84731 1 0 0 -0.11385 + 4 NaCl_1_4e Na2_2_1a1u 2.84731 1 0 0 -0.00005 + 4 NaCl_1_4e Na2_2_1e1g 2.84731 1 0 0 0.00000 + 4 NaCl_1_4e Na2_2_2e1g 2.84731 1 0 0 0.00004 + 4 NaCl_1_4e Na2_2_1e1u 2.84731 1 0 0 0.00019 + 4 NaCl_1_4e Na2_2_2e1u 2.84731 1 0 0 -0.00000 + 4 NaCl_1_4e Na2_2_1a1g 2.84731 1 0 0 -0.00013 + 4 NaCl_1_4e Na2_2_2a1g 2.84731 1 0 0 -0.02125 + 4 NaCl_1_4e Na2_2_2a1u 2.84731 1 0 0 -0.01911 + 4 NaCl_1_4a1 Na2_2_1a1u 2.84731 1 0 0 -0.00020 + 4 NaCl_1_4a1 Na2_2_1e1g 2.84731 1 0 0 -0.00065 + 4 NaCl_1_4a1 Na2_2_2e1g 2.84731 1 0 0 -0.00027 + 4 NaCl_1_4a1 Na2_2_1e1u 2.84731 1 0 0 -0.00027 + 4 NaCl_1_4a1 Na2_2_2e1u 2.84731 1 0 0 -0.00044 + 4 NaCl_1_4a1 Na2_2_1a1g 2.84731 1 0 0 -0.00037 + 4 NaCl_1_4a1 Na2_2_2a1g 2.84731 1 0 0 -0.00320 + 4 NaCl_1_4a1 Na2_2_2a1u 2.84731 1 0 0 -0.00627 + 5 NaCl_1 Na2_2 2.84731 0 0 1 -0.59758 + 5 NaCl_1_1a1 Na2_2_1a1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1a1 Na2_2_1e1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_2e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1a1 Na2_2_1e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1a1 Na2_2_2e1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1a1 Na2_2_1a1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1a1 Na2_2_2a1g 2.84731 0 0 1 -0.00061 + 5 NaCl_1_1a1 Na2_2_2a1u 2.84731 0 0 1 -0.00088 + 5 NaCl_1_1e Na2_2_1a1u 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_1e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1e Na2_2_2e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1e Na2_2_1e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1e Na2_2_2e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_1e Na2_2_1a1g 2.84731 0 0 1 0.00000 + 5 NaCl_1_1e Na2_2_2a1g 2.84731 0 0 1 -0.00048 + 5 NaCl_1_1e Na2_2_2a1u 2.84731 0 0 1 -0.00066 + 5 NaCl_1_2e Na2_2_1a1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_1e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_2e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_1e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_2e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_1a1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_2e Na2_2_2a1g 2.84731 0 0 1 -0.00002 + 5 NaCl_1_2e Na2_2_2a1u 2.84731 0 0 1 -0.00010 + 5 NaCl_1_2a1 Na2_2_1a1u 2.84731 0 0 1 0.00008 + 5 NaCl_1_2a1 Na2_2_1e1g 2.84731 0 0 1 -0.00001 + 5 NaCl_1_2a1 Na2_2_2e1g 2.84731 0 0 1 0.00007 + 5 NaCl_1_2a1 Na2_2_1e1u 2.84731 0 0 1 0.00010 + 5 NaCl_1_2a1 Na2_2_2e1u 2.84731 0 0 1 -0.00001 + 5 NaCl_1_2a1 Na2_2_1a1g 2.84731 0 0 1 0.00008 + 5 NaCl_1_2a1 Na2_2_2a1g 2.84731 0 0 1 -0.15102 + 5 NaCl_1_2a1 Na2_2_2a1u 2.84731 0 0 1 -0.19081 + 5 NaCl_1_3a1 Na2_2_1a1u 2.84731 0 0 1 -0.00001 + 5 NaCl_1_3a1 Na2_2_1e1g 2.84731 0 0 1 0.00005 + 5 NaCl_1_3a1 Na2_2_2e1g 2.84731 0 0 1 -0.00001 + 5 NaCl_1_3a1 Na2_2_1e1u 2.84731 0 0 1 -0.00001 + 5 NaCl_1_3a1 Na2_2_2e1u 2.84731 0 0 1 0.00006 + 5 NaCl_1_3a1 Na2_2_1a1g 2.84731 0 0 1 -0.00001 + 5 NaCl_1_3a1 Na2_2_2a1g 2.84731 0 0 1 -0.00002 + 5 NaCl_1_3a1 Na2_2_2a1u 2.84731 0 0 1 -0.00006 + 5 NaCl_1_3e Na2_2_1a1u 2.84731 0 0 1 0.00004 + 5 NaCl_1_3e Na2_2_1e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_3e Na2_2_2e1g 2.84731 0 0 1 -0.00006 + 5 NaCl_1_3e Na2_2_1e1u 2.84731 0 0 1 -0.00013 + 5 NaCl_1_3e Na2_2_2e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_3e Na2_2_1a1g 2.84731 0 0 1 0.00018 + 5 NaCl_1_3e Na2_2_2a1g 2.84731 0 0 1 -0.01533 + 5 NaCl_1_3e Na2_2_2a1u 2.84731 0 0 1 -0.02571 + 5 NaCl_1_4e Na2_2_1a1u 2.84731 0 0 1 -0.00015 + 5 NaCl_1_4e Na2_2_1e1g 2.84731 0 0 1 -0.00000 + 5 NaCl_1_4e Na2_2_2e1g 2.84731 0 0 1 -0.00007 + 5 NaCl_1_4e Na2_2_1e1u 2.84731 0 0 1 0.00013 + 5 NaCl_1_4e Na2_2_2e1u 2.84731 0 0 1 -0.00000 + 5 NaCl_1_4e Na2_2_1a1g 2.84731 0 0 1 -0.00020 + 5 NaCl_1_4e Na2_2_2a1g 2.84731 0 0 1 -0.09310 + 5 NaCl_1_4e Na2_2_2a1u 2.84731 0 0 1 -0.10725 + 5 NaCl_1_4a1 Na2_2_1a1u 2.84731 0 0 1 -0.00020 + 5 NaCl_1_4a1 Na2_2_1e1g 2.84731 0 0 1 -0.00065 + 5 NaCl_1_4a1 Na2_2_2e1g 2.84731 0 0 1 -0.00027 + 5 NaCl_1_4a1 Na2_2_1e1u 2.84731 0 0 1 -0.00027 + 5 NaCl_1_4a1 Na2_2_2e1u 2.84731 0 0 1 -0.00044 + 5 NaCl_1_4a1 Na2_2_1a1g 2.84731 0 0 1 -0.00037 + 5 NaCl_1_4a1 Na2_2_2a1g 2.84731 0 0 1 -0.00320 + 5 NaCl_1_4a1 Na2_2_2a1u 2.84731 0 0 1 -0.00627 + 6 NaCl_1 Cl_4 2.84731 0 0 0 -0.59324 + 6 NaCl_1_1a1 Cl_4_3s 2.84731 0 0 0 -0.00000 + 6 NaCl_1_1a1 Cl_4_3p_y 2.84731 0 0 0 0.00016 + 6 NaCl_1_1a1 Cl_4_3p_z 2.84731 0 0 0 -0.00000 + 6 NaCl_1_1a1 Cl_4_3p_x 2.84731 0 0 0 0.00000 + 6 NaCl_1_1e Cl_4_3s 2.84731 0 0 0 0.00003 + 6 NaCl_1_1e Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_1e Cl_4_3p_z 2.84731 0 0 0 0.00013 + 6 NaCl_1_1e Cl_4_3p_x 2.84731 0 0 0 -0.00003 + 6 NaCl_1_2e Cl_4_3s 2.84731 0 0 0 0.00032 + 6 NaCl_1_2e Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_2e Cl_4_3p_z 2.84731 0 0 0 0.00001 + 6 NaCl_1_2e Cl_4_3p_x 2.84731 0 0 0 -0.00035 + 6 NaCl_1_2a1 Cl_4_3s 2.84731 0 0 0 -0.00226 + 6 NaCl_1_2a1 Cl_4_3p_y 2.84731 0 0 0 -0.00403 + 6 NaCl_1_2a1 Cl_4_3p_z 2.84731 0 0 0 -0.00000 + 6 NaCl_1_2a1 Cl_4_3p_x 2.84731 0 0 0 -0.00009 + 6 NaCl_1_3a1 Cl_4_3s 2.84731 0 0 0 0.00033 + 6 NaCl_1_3a1 Cl_4_3p_y 2.84731 0 0 0 0.00002 + 6 NaCl_1_3a1 Cl_4_3p_z 2.84731 0 0 0 -0.00000 + 6 NaCl_1_3a1 Cl_4_3p_x 2.84731 0 0 0 -0.00150 + 6 NaCl_1_3e Cl_4_3s 2.84731 0 0 0 -0.00342 + 6 NaCl_1_3e Cl_4_3p_y 2.84731 0 0 0 0.00008 + 6 NaCl_1_3e Cl_4_3p_z 2.84731 0 0 0 -0.00001 + 6 NaCl_1_3e Cl_4_3p_x 2.84731 0 0 0 0.00009 + 6 NaCl_1_4e Cl_4_3s 2.84731 0 0 0 -0.00069 + 6 NaCl_1_4e Cl_4_3p_y 2.84731 0 0 0 0.00002 + 6 NaCl_1_4e Cl_4_3p_z 2.84731 0 0 0 -0.00005 + 6 NaCl_1_4e Cl_4_3p_x 2.84731 0 0 0 0.00002 + 6 NaCl_1_4a1 Cl_4_3s 2.84731 0 0 0 -0.33895 + 6 NaCl_1_4a1 Cl_4_3p_y 2.84731 0 0 0 0.00000 + 6 NaCl_1_4a1 Cl_4_3p_z 2.84731 0 0 0 -0.00000 + 6 NaCl_1_4a1 Cl_4_3p_x 2.84731 0 0 0 -0.24306 + 7 NaCl_1 Cl_4 2.84731 1 0 0 -0.59326 + 7 NaCl_1_1a1 Cl_4_3s 2.84731 1 0 0 -0.00000 + 7 NaCl_1_1a1 Cl_4_3p_y 2.84731 1 0 0 0.00016 + 7 NaCl_1_1a1 Cl_4_3p_z 2.84731 1 0 0 -0.00000 + 7 NaCl_1_1a1 Cl_4_3p_x 2.84731 1 0 0 0.00000 + 7 NaCl_1_1e Cl_4_3s 2.84731 1 0 0 0.00003 + 7 NaCl_1_1e Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_1e Cl_4_3p_z 2.84731 1 0 0 0.00013 + 7 NaCl_1_1e Cl_4_3p_x 2.84731 1 0 0 -0.00003 + 7 NaCl_1_2e Cl_4_3s 2.84731 1 0 0 0.00032 + 7 NaCl_1_2e Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_2e Cl_4_3p_z 2.84731 1 0 0 0.00001 + 7 NaCl_1_2e Cl_4_3p_x 2.84731 1 0 0 -0.00035 + 7 NaCl_1_2a1 Cl_4_3s 2.84731 1 0 0 -0.00226 + 7 NaCl_1_2a1 Cl_4_3p_y 2.84731 1 0 0 -0.00403 + 7 NaCl_1_2a1 Cl_4_3p_z 2.84731 1 0 0 -0.00000 + 7 NaCl_1_2a1 Cl_4_3p_x 2.84731 1 0 0 -0.00009 + 7 NaCl_1_3a1 Cl_4_3s 2.84731 1 0 0 0.00033 + 7 NaCl_1_3a1 Cl_4_3p_y 2.84731 1 0 0 0.00002 + 7 NaCl_1_3a1 Cl_4_3p_z 2.84731 1 0 0 -0.00000 + 7 NaCl_1_3a1 Cl_4_3p_x 2.84731 1 0 0 -0.00150 + 7 NaCl_1_3e Cl_4_3s 2.84731 1 0 0 -0.00342 + 7 NaCl_1_3e Cl_4_3p_y 2.84731 1 0 0 0.00008 + 7 NaCl_1_3e Cl_4_3p_z 2.84731 1 0 0 -0.00001 + 7 NaCl_1_3e Cl_4_3p_x 2.84731 1 0 0 0.00009 + 7 NaCl_1_4e Cl_4_3s 2.84731 1 0 0 -0.00069 + 7 NaCl_1_4e Cl_4_3p_y 2.84731 1 0 0 0.00002 + 7 NaCl_1_4e Cl_4_3p_z 2.84731 1 0 0 -0.00005 + 7 NaCl_1_4e Cl_4_3p_x 2.84731 1 0 0 0.00002 + 7 NaCl_1_4a1 Cl_4_3s 2.84731 1 0 0 -0.33895 + 7 NaCl_1_4a1 Cl_4_3p_y 2.84731 1 0 0 0.00000 + 7 NaCl_1_4a1 Cl_4_3p_z 2.84731 1 0 0 -0.00000 + 7 NaCl_1_4a1 Cl_4_3p_x 2.84731 1 0 0 -0.24307 + 8 NaCl_1 Cl_5 2.84731 0 0 0 -0.59325 + 8 NaCl_1_1a1 Cl_5_3s 2.84731 0 0 0 -0.00000 + 8 NaCl_1_1a1 Cl_5_3p_y 2.84731 0 0 0 0.00016 + 8 NaCl_1_1a1 Cl_5_3p_z 2.84731 0 0 0 0.00000 + 8 NaCl_1_1a1 Cl_5_3p_x 2.84731 0 0 0 0.00000 + 8 NaCl_1_1e Cl_5_3s 2.84731 0 0 0 0.00032 + 8 NaCl_1_1e Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_1e Cl_5_3p_z 2.84731 0 0 0 -0.00035 + 8 NaCl_1_1e Cl_5_3p_x 2.84731 0 0 0 0.00001 + 8 NaCl_1_2e Cl_5_3s 2.84731 0 0 0 0.00003 + 8 NaCl_1_2e Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_2e Cl_5_3p_z 2.84731 0 0 0 -0.00003 + 8 NaCl_1_2e Cl_5_3p_x 2.84731 0 0 0 0.00013 + 8 NaCl_1_2a1 Cl_5_3s 2.84731 0 0 0 -0.00226 + 8 NaCl_1_2a1 Cl_5_3p_y 2.84731 0 0 0 -0.00403 + 8 NaCl_1_2a1 Cl_5_3p_z 2.84731 0 0 0 -0.00009 + 8 NaCl_1_2a1 Cl_5_3p_x 2.84731 0 0 0 -0.00000 + 8 NaCl_1_3a1 Cl_5_3s 2.84731 0 0 0 0.00033 + 8 NaCl_1_3a1 Cl_5_3p_y 2.84731 0 0 0 0.00002 + 8 NaCl_1_3a1 Cl_5_3p_z 2.84731 0 0 0 -0.00150 + 8 NaCl_1_3a1 Cl_5_3p_x 2.84731 0 0 0 -0.00000 + 8 NaCl_1_3e Cl_5_3s 2.84731 0 0 0 -0.00069 + 8 NaCl_1_3e Cl_5_3p_y 2.84731 0 0 0 0.00002 + 8 NaCl_1_3e Cl_5_3p_z 2.84731 0 0 0 0.00002 + 8 NaCl_1_3e Cl_5_3p_x 2.84731 0 0 0 -0.00005 + 8 NaCl_1_4e Cl_5_3s 2.84731 0 0 0 -0.00342 + 8 NaCl_1_4e Cl_5_3p_y 2.84731 0 0 0 0.00008 + 8 NaCl_1_4e Cl_5_3p_z 2.84731 0 0 0 0.00009 + 8 NaCl_1_4e Cl_5_3p_x 2.84731 0 0 0 -0.00001 + 8 NaCl_1_4a1 Cl_5_3s 2.84731 0 0 0 -0.33895 + 8 NaCl_1_4a1 Cl_5_3p_y 2.84731 0 0 0 0.00000 + 8 NaCl_1_4a1 Cl_5_3p_z 2.84731 0 0 0 -0.24306 + 8 NaCl_1_4a1 Cl_5_3p_x 2.84731 0 0 0 -0.00000 + 9 NaCl_1 Cl_5 2.84731 0 0 1 -0.59325 + 9 NaCl_1_1a1 Cl_5_3s 2.84731 0 0 1 -0.00000 + 9 NaCl_1_1a1 Cl_5_3p_y 2.84731 0 0 1 0.00016 + 9 NaCl_1_1a1 Cl_5_3p_z 2.84731 0 0 1 0.00000 + 9 NaCl_1_1a1 Cl_5_3p_x 2.84731 0 0 1 0.00000 + 9 NaCl_1_1e Cl_5_3s 2.84731 0 0 1 0.00032 + 9 NaCl_1_1e Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_1e Cl_5_3p_z 2.84731 0 0 1 -0.00035 + 9 NaCl_1_1e Cl_5_3p_x 2.84731 0 0 1 0.00001 + 9 NaCl_1_2e Cl_5_3s 2.84731 0 0 1 0.00003 + 9 NaCl_1_2e Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_2e Cl_5_3p_z 2.84731 0 0 1 -0.00003 + 9 NaCl_1_2e Cl_5_3p_x 2.84731 0 0 1 0.00013 + 9 NaCl_1_2a1 Cl_5_3s 2.84731 0 0 1 -0.00226 + 9 NaCl_1_2a1 Cl_5_3p_y 2.84731 0 0 1 -0.00403 + 9 NaCl_1_2a1 Cl_5_3p_z 2.84731 0 0 1 -0.00009 + 9 NaCl_1_2a1 Cl_5_3p_x 2.84731 0 0 1 -0.00000 + 9 NaCl_1_3a1 Cl_5_3s 2.84731 0 0 1 0.00033 + 9 NaCl_1_3a1 Cl_5_3p_y 2.84731 0 0 1 0.00002 + 9 NaCl_1_3a1 Cl_5_3p_z 2.84731 0 0 1 -0.00150 + 9 NaCl_1_3a1 Cl_5_3p_x 2.84731 0 0 1 -0.00000 + 9 NaCl_1_3e Cl_5_3s 2.84731 0 0 1 -0.00069 + 9 NaCl_1_3e Cl_5_3p_y 2.84731 0 0 1 0.00002 + 9 NaCl_1_3e Cl_5_3p_z 2.84731 0 0 1 0.00002 + 9 NaCl_1_3e Cl_5_3p_x 2.84731 0 0 1 -0.00005 + 9 NaCl_1_4e Cl_5_3s 2.84731 0 0 1 -0.00341 + 9 NaCl_1_4e Cl_5_3p_y 2.84731 0 0 1 0.00008 + 9 NaCl_1_4e Cl_5_3p_z 2.84731 0 0 1 0.00009 + 9 NaCl_1_4e Cl_5_3p_x 2.84731 0 0 1 -0.00001 + 9 NaCl_1_4a1 Cl_5_3s 2.84731 0 0 1 -0.33895 + 9 NaCl_1_4a1 Cl_5_3p_y 2.84731 0 0 1 0.00000 + 9 NaCl_1_4a1 Cl_5_3p_z 2.84731 0 0 1 -0.24306 + 9 NaCl_1_4a1 Cl_5_3p_x 2.84731 0 0 1 -0.00000 + 10 Na2_2 Cl_4 2.84731 0 0 0 -0.56849 + 10 Na2_2_1a1u Cl_4_3s 2.84731 0 0 0 -0.00001 + 10 Na2_2_1a1u Cl_4_3p_y 2.84731 0 0 0 -0.00000 + 10 Na2_2_1a1u Cl_4_3p_z 2.84731 0 0 0 0.00002 + 10 Na2_2_1a1u Cl_4_3p_x 2.84731 0 0 0 0.00002 + 10 Na2_2_1e1g Cl_4_3s 2.84731 0 0 0 0.00015 + 10 Na2_2_1e1g Cl_4_3p_y 2.84731 0 0 0 -0.00019 + 10 Na2_2_1e1g Cl_4_3p_z 2.84731 0 0 0 -0.00001 + 10 Na2_2_1e1g Cl_4_3p_x 2.84731 0 0 0 -0.00001 + 10 Na2_2_2e1g Cl_4_3s 2.84731 0 0 0 -0.00000 + 10 Na2_2_2e1g Cl_4_3p_y 2.84731 0 0 0 -0.00000 + 10 Na2_2_2e1g Cl_4_3p_z 2.84731 0 0 0 0.00002 + 10 Na2_2_2e1g Cl_4_3p_x 2.84731 0 0 0 0.00002 + 10 Na2_2_1e1u Cl_4_3s 2.84731 0 0 0 0.00000 + 10 Na2_2_1e1u Cl_4_3p_y 2.84731 0 0 0 -0.00000 + 10 Na2_2_1e1u Cl_4_3p_z 2.84731 0 0 0 0.00004 + 10 Na2_2_1e1u Cl_4_3p_x 2.84731 0 0 0 0.00004 + 10 Na2_2_2e1u Cl_4_3s 2.84731 0 0 0 0.00016 + 10 Na2_2_2e1u Cl_4_3p_y 2.84731 0 0 0 -0.00019 + 10 Na2_2_2e1u Cl_4_3p_z 2.84731 0 0 0 -0.00001 + 10 Na2_2_2e1u Cl_4_3p_x 2.84731 0 0 0 -0.00001 + 10 Na2_2_1a1g Cl_4_3s 2.84731 0 0 0 -0.00001 + 10 Na2_2_1a1g Cl_4_3p_y 2.84731 0 0 0 0.00000 + 10 Na2_2_1a1g Cl_4_3p_z 2.84731 0 0 0 0.00004 + 10 Na2_2_1a1g Cl_4_3p_x 2.84731 0 0 0 0.00004 + 10 Na2_2_2a1g Cl_4_3s 2.84731 0 0 0 -0.13981 + 10 Na2_2_2a1g Cl_4_3p_y 2.84731 0 0 0 -0.13241 + 10 Na2_2_2a1g Cl_4_3p_z 2.84731 0 0 0 -0.00027 + 10 Na2_2_2a1g Cl_4_3p_x 2.84731 0 0 0 -0.00027 + 10 Na2_2_2a1u Cl_4_3s 2.84731 0 0 0 -0.18650 + 10 Na2_2_2a1u Cl_4_3p_y 2.84731 0 0 0 -0.10881 + 10 Na2_2_2a1u Cl_4_3p_z 2.84731 0 0 0 -0.00027 + 10 Na2_2_2a1u Cl_4_3p_x 2.84731 0 0 0 -0.00027 + 11 Na2_2 Cl_4 2.84731 0 1 0 -0.56848 + 11 Na2_2_1a1u Cl_4_3s 2.84731 0 1 0 -0.00001 + 11 Na2_2_1a1u Cl_4_3p_y 2.84731 0 1 0 -0.00000 + 11 Na2_2_1a1u Cl_4_3p_z 2.84731 0 1 0 0.00002 + 11 Na2_2_1a1u Cl_4_3p_x 2.84731 0 1 0 0.00002 + 11 Na2_2_1e1g Cl_4_3s 2.84731 0 1 0 0.00015 + 11 Na2_2_1e1g Cl_4_3p_y 2.84731 0 1 0 -0.00019 + 11 Na2_2_1e1g Cl_4_3p_z 2.84731 0 1 0 -0.00001 + 11 Na2_2_1e1g Cl_4_3p_x 2.84731 0 1 0 -0.00001 + 11 Na2_2_2e1g Cl_4_3s 2.84731 0 1 0 0.00000 + 11 Na2_2_2e1g Cl_4_3p_y 2.84731 0 1 0 -0.00000 + 11 Na2_2_2e1g Cl_4_3p_z 2.84731 0 1 0 0.00002 + 11 Na2_2_2e1g Cl_4_3p_x 2.84731 0 1 0 0.00002 + 11 Na2_2_1e1u Cl_4_3s 2.84731 0 1 0 -0.00000 + 11 Na2_2_1e1u Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1e1u Cl_4_3p_z 2.84731 0 1 0 0.00004 + 11 Na2_2_1e1u Cl_4_3p_x 2.84731 0 1 0 0.00004 + 11 Na2_2_2e1u Cl_4_3s 2.84731 0 1 0 0.00016 + 11 Na2_2_2e1u Cl_4_3p_y 2.84731 0 1 0 -0.00019 + 11 Na2_2_2e1u Cl_4_3p_z 2.84731 0 1 0 -0.00001 + 11 Na2_2_2e1u Cl_4_3p_x 2.84731 0 1 0 -0.00001 + 11 Na2_2_1a1g Cl_4_3s 2.84731 0 1 0 -0.00001 + 11 Na2_2_1a1g Cl_4_3p_y 2.84731 0 1 0 0.00000 + 11 Na2_2_1a1g Cl_4_3p_z 2.84731 0 1 0 0.00004 + 11 Na2_2_1a1g Cl_4_3p_x 2.84731 0 1 0 0.00004 + 11 Na2_2_2a1g Cl_4_3s 2.84731 0 1 0 -0.13981 + 11 Na2_2_2a1g Cl_4_3p_y 2.84731 0 1 0 -0.13241 + 11 Na2_2_2a1g Cl_4_3p_z 2.84731 0 1 0 -0.00027 + 11 Na2_2_2a1g Cl_4_3p_x 2.84731 0 1 0 -0.00027 + 11 Na2_2_2a1u Cl_4_3s 2.84731 0 1 0 -0.18650 + 11 Na2_2_2a1u Cl_4_3p_y 2.84731 0 1 0 -0.10881 + 11 Na2_2_2a1u Cl_4_3p_z 2.84731 0 1 0 -0.00027 + 11 Na2_2_2a1u Cl_4_3p_x 2.84731 0 1 0 -0.00027 + 12 Na2_2 Cl_5 2.84731 0 0 0 -0.56848 + 12 Na2_2_1a1u Cl_5_3s 2.84731 0 0 0 -0.00001 + 12 Na2_2_1a1u Cl_5_3p_y 2.84731 0 0 0 -0.00000 + 12 Na2_2_1a1u Cl_5_3p_z 2.84731 0 0 0 0.00002 + 12 Na2_2_1a1u Cl_5_3p_x 2.84731 0 0 0 0.00002 + 12 Na2_2_1e1g Cl_5_3s 2.84731 0 0 0 0.00015 + 12 Na2_2_1e1g Cl_5_3p_y 2.84731 0 0 0 -0.00019 + 12 Na2_2_1e1g Cl_5_3p_z 2.84731 0 0 0 -0.00001 + 12 Na2_2_1e1g Cl_5_3p_x 2.84731 0 0 0 -0.00001 + 12 Na2_2_2e1g Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_2e1g Cl_5_3p_y 2.84731 0 0 0 -0.00000 + 12 Na2_2_2e1g Cl_5_3p_z 2.84731 0 0 0 0.00002 + 12 Na2_2_2e1g Cl_5_3p_x 2.84731 0 0 0 0.00002 + 12 Na2_2_1e1u Cl_5_3s 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1e1u Cl_5_3p_z 2.84731 0 0 0 0.00004 + 12 Na2_2_1e1u Cl_5_3p_x 2.84731 0 0 0 0.00004 + 12 Na2_2_2e1u Cl_5_3s 2.84731 0 0 0 0.00016 + 12 Na2_2_2e1u Cl_5_3p_y 2.84731 0 0 0 -0.00019 + 12 Na2_2_2e1u Cl_5_3p_z 2.84731 0 0 0 -0.00001 + 12 Na2_2_2e1u Cl_5_3p_x 2.84731 0 0 0 -0.00001 + 12 Na2_2_1a1g Cl_5_3s 2.84731 0 0 0 -0.00001 + 12 Na2_2_1a1g Cl_5_3p_y 2.84731 0 0 0 0.00000 + 12 Na2_2_1a1g Cl_5_3p_z 2.84731 0 0 0 0.00004 + 12 Na2_2_1a1g Cl_5_3p_x 2.84731 0 0 0 0.00004 + 12 Na2_2_2a1g Cl_5_3s 2.84731 0 0 0 -0.13981 + 12 Na2_2_2a1g Cl_5_3p_y 2.84731 0 0 0 -0.13241 + 12 Na2_2_2a1g Cl_5_3p_z 2.84731 0 0 0 -0.00027 + 12 Na2_2_2a1g Cl_5_3p_x 2.84731 0 0 0 -0.00027 + 12 Na2_2_2a1u Cl_5_3s 2.84731 0 0 0 -0.18650 + 12 Na2_2_2a1u Cl_5_3p_y 2.84731 0 0 0 -0.10881 + 12 Na2_2_2a1u Cl_5_3p_z 2.84731 0 0 0 -0.00027 + 12 Na2_2_2a1u Cl_5_3p_x 2.84731 0 0 0 -0.00027 + 13 Na2_2 Cl_5 2.84731 0 1 0 -0.56849 + 13 Na2_2_1a1u Cl_5_3s 2.84731 0 1 0 -0.00001 + 13 Na2_2_1a1u Cl_5_3p_y 2.84731 0 1 0 -0.00000 + 13 Na2_2_1a1u Cl_5_3p_z 2.84731 0 1 0 0.00002 + 13 Na2_2_1a1u Cl_5_3p_x 2.84731 0 1 0 0.00002 + 13 Na2_2_1e1g Cl_5_3s 2.84731 0 1 0 0.00015 + 13 Na2_2_1e1g Cl_5_3p_y 2.84731 0 1 0 -0.00019 + 13 Na2_2_1e1g Cl_5_3p_z 2.84731 0 1 0 -0.00001 + 13 Na2_2_1e1g Cl_5_3p_x 2.84731 0 1 0 -0.00001 + 13 Na2_2_2e1g Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_2e1g Cl_5_3p_y 2.84731 0 1 0 -0.00000 + 13 Na2_2_2e1g Cl_5_3p_z 2.84731 0 1 0 0.00002 + 13 Na2_2_2e1g Cl_5_3p_x 2.84731 0 1 0 0.00002 + 13 Na2_2_1e1u Cl_5_3s 2.84731 0 1 0 0.00000 + 13 Na2_2_1e1u Cl_5_3p_y 2.84731 0 1 0 -0.00000 + 13 Na2_2_1e1u Cl_5_3p_z 2.84731 0 1 0 0.00004 + 13 Na2_2_1e1u Cl_5_3p_x 2.84731 0 1 0 0.00004 + 13 Na2_2_2e1u Cl_5_3s 2.84731 0 1 0 0.00016 + 13 Na2_2_2e1u Cl_5_3p_y 2.84731 0 1 0 -0.00019 + 13 Na2_2_2e1u Cl_5_3p_z 2.84731 0 1 0 -0.00001 + 13 Na2_2_2e1u Cl_5_3p_x 2.84731 0 1 0 -0.00001 + 13 Na2_2_1a1g Cl_5_3s 2.84731 0 1 0 -0.00001 + 13 Na2_2_1a1g Cl_5_3p_y 2.84731 0 1 0 0.00000 + 13 Na2_2_1a1g Cl_5_3p_z 2.84731 0 1 0 0.00004 + 13 Na2_2_1a1g Cl_5_3p_x 2.84731 0 1 0 0.00004 + 13 Na2_2_2a1g Cl_5_3s 2.84731 0 1 0 -0.13981 + 13 Na2_2_2a1g Cl_5_3p_y 2.84731 0 1 0 -0.13241 + 13 Na2_2_2a1g Cl_5_3p_z 2.84731 0 1 0 -0.00027 + 13 Na2_2_2a1g Cl_5_3p_x 2.84731 0 1 0 -0.00027 + 13 Na2_2_2a1u Cl_5_3s 2.84731 0 1 0 -0.18650 + 13 Na2_2_2a1u Cl_5_3p_y 2.84731 0 1 0 -0.10881 + 13 Na2_2_2a1u Cl_5_3p_z 2.84731 0 1 0 -0.00027 + 13 Na2_2_2a1u Cl_5_3p_x 2.84731 0 1 0 -0.00027 + 14 Na2_2 Cl_6 2.84731 0 0 0 -1.13002 + 14 Na2_2_1a1u Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1u Cl_6_3p_y 2.84731 0 0 0 -0.00000 + 14 Na2_2_1a1u Cl_6_3p_z 2.84731 0 0 0 -0.00009 + 14 Na2_2_1a1u Cl_6_3p_x 2.84731 0 0 0 -0.00009 + 14 Na2_2_1e1g Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1g Cl_6_3p_z 2.84731 0 0 0 -0.00000 + 14 Na2_2_1e1g Cl_6_3p_x 2.84731 0 0 0 -0.00000 + 14 Na2_2_2e1g Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1g Cl_6_3p_z 2.84731 0 0 0 0.00022 + 14 Na2_2_2e1g Cl_6_3p_x 2.84731 0 0 0 0.00022 + 14 Na2_2_1e1u Cl_6_3s 2.84731 0 0 0 0.00034 + 14 Na2_2_1e1u Cl_6_3p_y 2.84731 0 0 0 0.00000 + 14 Na2_2_1e1u Cl_6_3p_z 2.84731 0 0 0 -0.00034 + 14 Na2_2_1e1u Cl_6_3p_x 2.84731 0 0 0 -0.00034 + 14 Na2_2_2e1u Cl_6_3s 2.84731 0 0 0 0.00000 + 14 Na2_2_2e1u Cl_6_3p_y 2.84731 0 0 0 0.00028 + 14 Na2_2_2e1u Cl_6_3p_z 2.84731 0 0 0 -0.00000 + 14 Na2_2_2e1u Cl_6_3p_x 2.84731 0 0 0 0.00000 + 14 Na2_2_1a1g Cl_6_3s 2.84731 0 0 0 0.00025 + 14 Na2_2_1a1g Cl_6_3p_y 2.84731 0 0 0 -0.00000 + 14 Na2_2_1a1g Cl_6_3p_z 2.84731 0 0 0 -0.00011 + 14 Na2_2_1a1g Cl_6_3p_x 2.84731 0 0 0 -0.00011 + 14 Na2_2_2a1g Cl_6_3s 2.84731 0 0 0 -0.64912 + 14 Na2_2_2a1g Cl_6_3p_y 2.84731 0 0 0 -0.00000 + 14 Na2_2_2a1g Cl_6_3p_z 2.84731 0 0 0 -0.11999 + 14 Na2_2_2a1g Cl_6_3p_x 2.84731 0 0 0 -0.11999 + 14 Na2_2_2a1u Cl_6_3s 2.84731 0 0 0 -0.00000 + 14 Na2_2_2a1u Cl_6_3p_y 2.84731 0 0 0 -0.00000 + 14 Na2_2_2a1u Cl_6_3p_z 2.84731 0 0 0 -0.12057 + 14 Na2_2_2a1u Cl_6_3p_x 2.84731 0 0 0 -0.12057 + 15 Na2_2 Cl_6 2.84731 1 0 0 -0.56691 + 15 Na2_2_1a1u Cl_6_3s 2.84731 1 0 0 0.00008 + 15 Na2_2_1a1u Cl_6_3p_y 2.84731 1 0 0 -0.00000 + 15 Na2_2_1a1u Cl_6_3p_z 2.84731 1 0 0 0.00002 + 15 Na2_2_1a1u Cl_6_3p_x 2.84731 1 0 0 -0.00013 + 15 Na2_2_1e1g Cl_6_3s 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3p_y 2.84731 1 0 0 0.00007 + 15 Na2_2_1e1g Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1g Cl_6_3p_x 2.84731 1 0 0 -0.00000 + 15 Na2_2_2e1g Cl_6_3s 2.84731 1 0 0 0.00008 + 15 Na2_2_2e1g Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1g Cl_6_3p_z 2.84731 1 0 0 0.00002 + 15 Na2_2_2e1g Cl_6_3p_x 2.84731 1 0 0 -0.00015 + 15 Na2_2_1e1u Cl_6_3s 2.84731 1 0 0 0.00009 + 15 Na2_2_1e1u Cl_6_3p_y 2.84731 1 0 0 0.00000 + 15 Na2_2_1e1u Cl_6_3p_z 2.84731 1 0 0 0.00005 + 15 Na2_2_1e1u Cl_6_3p_x 2.84731 1 0 0 -0.00004 + 15 Na2_2_2e1u Cl_6_3s 2.84731 1 0 0 -0.00000 + 15 Na2_2_2e1u Cl_6_3p_y 2.84731 1 0 0 0.00007 + 15 Na2_2_2e1u Cl_6_3p_z 2.84731 1 0 0 0.00000 + 15 Na2_2_2e1u Cl_6_3p_x 2.84731 1 0 0 -0.00000 + 15 Na2_2_1a1g Cl_6_3s 2.84731 1 0 0 0.00009 + 15 Na2_2_1a1g Cl_6_3p_y 2.84731 1 0 0 -0.00000 + 15 Na2_2_1a1g Cl_6_3p_z 2.84731 1 0 0 0.00004 + 15 Na2_2_1a1g Cl_6_3p_x 2.84731 1 0 0 -0.00007 + 15 Na2_2_2a1g Cl_6_3s 2.84731 1 0 0 -0.14448 + 15 Na2_2_2a1g Cl_6_3p_y 2.84731 1 0 0 -0.00000 + 15 Na2_2_2a1g Cl_6_3p_z 2.84731 1 0 0 -0.00014 + 15 Na2_2_2a1g Cl_6_3p_x 2.84731 1 0 0 -0.10833 + 15 Na2_2_2a1u Cl_6_3s 2.84731 1 0 0 -0.18115 + 15 Na2_2_2a1u Cl_6_3p_y 2.84731 1 0 0 -0.00000 + 15 Na2_2_2a1u Cl_6_3p_z 2.84731 1 0 0 -0.00014 + 15 Na2_2_2a1u Cl_6_3p_x 2.84731 1 0 0 -0.13288 + 16 Na2_2 Cl_6 2.84731 0 0 1 -0.56691 + 16 Na2_2_1a1u Cl_6_3s 2.84731 0 0 1 0.00008 + 16 Na2_2_1a1u Cl_6_3p_y 2.84731 0 0 1 -0.00000 + 16 Na2_2_1a1u Cl_6_3p_z 2.84731 0 0 1 -0.00013 + 16 Na2_2_1a1u Cl_6_3p_x 2.84731 0 0 1 0.00002 + 16 Na2_2_1e1g Cl_6_3s 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3p_y 2.84731 0 0 1 0.00007 + 16 Na2_2_1e1g Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1g Cl_6_3p_x 2.84731 0 0 1 -0.00000 + 16 Na2_2_2e1g Cl_6_3s 2.84731 0 0 1 0.00008 + 16 Na2_2_2e1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1g Cl_6_3p_z 2.84731 0 0 1 -0.00015 + 16 Na2_2_2e1g Cl_6_3p_x 2.84731 0 0 1 0.00002 + 16 Na2_2_1e1u Cl_6_3s 2.84731 0 0 1 0.00009 + 16 Na2_2_1e1u Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1e1u Cl_6_3p_z 2.84731 0 0 1 -0.00004 + 16 Na2_2_1e1u Cl_6_3p_x 2.84731 0 0 1 0.00005 + 16 Na2_2_2e1u Cl_6_3s 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3p_y 2.84731 0 0 1 0.00007 + 16 Na2_2_2e1u Cl_6_3p_z 2.84731 0 0 1 0.00000 + 16 Na2_2_2e1u Cl_6_3p_x 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1g Cl_6_3s 2.84731 0 0 1 0.00009 + 16 Na2_2_1a1g Cl_6_3p_y 2.84731 0 0 1 0.00000 + 16 Na2_2_1a1g Cl_6_3p_z 2.84731 0 0 1 -0.00007 + 16 Na2_2_1a1g Cl_6_3p_x 2.84731 0 0 1 0.00004 + 16 Na2_2_2a1g Cl_6_3s 2.84731 0 0 1 -0.14449 + 16 Na2_2_2a1g Cl_6_3p_y 2.84731 0 0 1 -0.00000 + 16 Na2_2_2a1g Cl_6_3p_z 2.84731 0 0 1 -0.10833 + 16 Na2_2_2a1g Cl_6_3p_x 2.84731 0 0 1 -0.00014 + 16 Na2_2_2a1u Cl_6_3s 2.84731 0 0 1 -0.18115 + 16 Na2_2_2a1u Cl_6_3p_y 2.84731 0 0 1 -0.00000 + 16 Na2_2_2a1u Cl_6_3p_z 2.84731 0 0 1 -0.13288 + 16 Na2_2_2a1u Cl_6_3p_x 2.84731 0 0 1 -0.00014 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.lobster b/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.lobster new file mode 100755 index 00000000..39855102 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/ICOHPLIST.lobster @@ -0,0 +1,410 @@ + COHP# atomMU atomNU distance translation ICOHP (at) eF + for spin 1 + 1 Na1 Cl5 2.84731 0 -1 0 -0.56501 + 1 Na1_3s Cl5_3s 2.84731 0 -1 0 -0.32461 + 1 Na1_3s Cl5_3p_y 2.84731 0 -1 0 -0.24065 + 1 Na1_3s Cl5_3p_z 2.84731 0 -1 0 -0.00000 + 1 Na1_3s Cl5_3p_x 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_y Cl5_3s 2.84731 0 -1 0 0.00034 + 1 Na1_2p_y Cl5_3p_y 2.84731 0 -1 0 -0.00038 + 1 Na1_2p_y Cl5_3p_z 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_y Cl5_3p_x 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_z Cl5_3s 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_z Cl5_3p_y 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_z Cl5_3p_z 2.84731 0 -1 0 0.00014 + 1 Na1_2p_z Cl5_3p_x 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3s 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3p_y 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3p_x 2.84731 0 -1 0 0.00014 + 2 Na1 Cl5 2.84731 0 0 0 -0.56501 + 2 Na1_3s Cl5_3s 2.84731 0 0 0 -0.32460 + 2 Na1_3s Cl5_3p_y 2.84731 0 0 0 -0.24064 + 2 Na1_3s Cl5_3p_z 2.84731 0 0 0 -0.00000 + 2 Na1_3s Cl5_3p_x 2.84731 0 0 0 -0.00000 + 2 Na1_2p_y Cl5_3s 2.84731 0 0 0 0.00034 + 2 Na1_2p_y Cl5_3p_y 2.84731 0 0 0 -0.00038 + 2 Na1_2p_y Cl5_3p_z 2.84731 0 0 0 -0.00000 + 2 Na1_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3s 2.84731 0 0 0 -0.00000 + 2 Na1_2p_z Cl5_3p_y 2.84731 0 0 0 -0.00000 + 2 Na1_2p_z Cl5_3p_z 2.84731 0 0 0 0.00014 + 2 Na1_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3s 2.84731 0 0 0 -0.00000 + 2 Na1_2p_x Cl5_3p_y 2.84731 0 0 0 -0.00000 + 2 Na1_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 2 Na1_2p_x Cl5_3p_x 2.84731 0 0 0 0.00014 + 3 Na1 Cl6 2.84731 0 0 0 -0.56500 + 3 Na1_3s Cl6_3s 2.84731 0 0 0 -0.32460 + 3 Na1_3s Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_3s Cl6_3p_z 2.84731 0 0 0 -0.00000 + 3 Na1_3s Cl6_3p_x 2.84731 0 0 0 -0.24064 + 3 Na1_2p_y Cl6_3s 2.84731 0 0 0 -0.00000 + 3 Na1_2p_y Cl6_3p_y 2.84731 0 0 0 0.00014 + 3 Na1_2p_y Cl6_3p_z 2.84731 0 0 0 -0.00000 + 3 Na1_2p_y Cl6_3p_x 2.84731 0 0 0 -0.00000 + 3 Na1_2p_z Cl6_3s 2.84731 0 0 0 -0.00000 + 3 Na1_2p_z Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_2p_z Cl6_3p_z 2.84731 0 0 0 0.00014 + 3 Na1_2p_z Cl6_3p_x 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3s 2.84731 0 0 0 0.00034 + 3 Na1_2p_x Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3p_z 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3p_x 2.84731 0 0 0 -0.00038 + 4 Na1 Cl6 2.84731 1 0 0 -0.56502 + 4 Na1_3s Cl6_3s 2.84731 1 0 0 -0.32461 + 4 Na1_3s Cl6_3p_y 2.84731 1 0 0 -0.00000 + 4 Na1_3s Cl6_3p_z 2.84731 1 0 0 -0.00000 + 4 Na1_3s Cl6_3p_x 2.84731 1 0 0 -0.24065 + 4 Na1_2p_y Cl6_3s 2.84731 1 0 0 -0.00000 + 4 Na1_2p_y Cl6_3p_y 2.84731 1 0 0 0.00014 + 4 Na1_2p_y Cl6_3p_z 2.84731 1 0 0 -0.00000 + 4 Na1_2p_y Cl6_3p_x 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3s 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3p_y 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3p_z 2.84731 1 0 0 0.00014 + 4 Na1_2p_z Cl6_3p_x 2.84731 1 0 0 -0.00000 + 4 Na1_2p_x Cl6_3s 2.84731 1 0 0 0.00034 + 4 Na1_2p_x Cl6_3p_y 2.84731 1 0 0 -0.00000 + 4 Na1_2p_x Cl6_3p_z 2.84731 1 0 0 -0.00000 + 4 Na1_2p_x Cl6_3p_x 2.84731 1 0 0 -0.00038 + 5 Na1 Cl7 2.84731 0 0 0 -0.56501 + 5 Na1_3s Cl7_3s 2.84731 0 0 0 -0.32460 + 5 Na1_3s Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_3s Cl7_3p_z 2.84731 0 0 0 -0.24064 + 5 Na1_3s Cl7_3p_x 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3s 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3p_y 2.84731 0 0 0 0.00014 + 5 Na1_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3p_x 2.84731 0 0 0 -0.00000 + 5 Na1_2p_z Cl7_3s 2.84731 0 0 0 0.00034 + 5 Na1_2p_z Cl7_3p_y 2.84731 0 0 0 -0.00000 + 5 Na1_2p_z Cl7_3p_z 2.84731 0 0 0 -0.00038 + 5 Na1_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3s 2.84731 0 0 0 -0.00000 + 5 Na1_2p_x Cl7_3p_y 2.84731 0 0 0 -0.00000 + 5 Na1_2p_x Cl7_3p_z 2.84731 0 0 0 -0.00000 + 5 Na1_2p_x Cl7_3p_x 2.84731 0 0 0 0.00014 + 6 Na1 Cl7 2.84731 0 0 1 -0.56501 + 6 Na1_3s Cl7_3s 2.84731 0 0 1 -0.32460 + 6 Na1_3s Cl7_3p_y 2.84731 0 0 1 -0.00000 + 6 Na1_3s Cl7_3p_z 2.84731 0 0 1 -0.24064 + 6 Na1_3s Cl7_3p_x 2.84731 0 0 1 -0.00000 + 6 Na1_2p_y Cl7_3s 2.84731 0 0 1 -0.00000 + 6 Na1_2p_y Cl7_3p_y 2.84731 0 0 1 0.00014 + 6 Na1_2p_y Cl7_3p_z 2.84731 0 0 1 -0.00000 + 6 Na1_2p_y Cl7_3p_x 2.84731 0 0 1 -0.00000 + 6 Na1_2p_z Cl7_3s 2.84731 0 0 1 0.00034 + 6 Na1_2p_z Cl7_3p_y 2.84731 0 0 1 -0.00000 + 6 Na1_2p_z Cl7_3p_z 2.84731 0 0 1 -0.00038 + 6 Na1_2p_z Cl7_3p_x 2.84731 0 0 1 -0.00000 + 6 Na1_2p_x Cl7_3s 2.84731 0 0 1 -0.00000 + 6 Na1_2p_x Cl7_3p_y 2.84731 0 0 1 -0.00000 + 6 Na1_2p_x Cl7_3p_z 2.84731 0 0 1 -0.00000 + 6 Na1_2p_x Cl7_3p_x 2.84731 0 0 1 0.00014 + 7 Na2 Cl5 2.84731 -1 0 0 -0.56501 + 7 Na2_3s Cl5_3s 2.84731 -1 0 0 -0.32461 + 7 Na2_3s Cl5_3p_y 2.84731 -1 0 0 -0.00000 + 7 Na2_3s Cl5_3p_z 2.84731 -1 0 0 -0.00000 + 7 Na2_3s Cl5_3p_x 2.84731 -1 0 0 -0.24065 + 7 Na2_2p_y Cl5_3s 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_y Cl5_3p_y 2.84731 -1 0 0 0.00014 + 7 Na2_2p_y Cl5_3p_z 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_y Cl5_3p_x 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_z Cl5_3s 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_z Cl5_3p_y 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_z Cl5_3p_z 2.84731 -1 0 0 0.00014 + 7 Na2_2p_z Cl5_3p_x 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3s 2.84731 -1 0 0 0.00034 + 7 Na2_2p_x Cl5_3p_y 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_x Cl5_3p_z 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_x Cl5_3p_x 2.84731 -1 0 0 -0.00038 + 8 Na2 Cl5 2.84731 0 0 0 -0.56501 + 8 Na2_3s Cl5_3s 2.84731 0 0 0 -0.32461 + 8 Na2_3s Cl5_3p_y 2.84731 0 0 0 -0.00000 + 8 Na2_3s Cl5_3p_z 2.84731 0 0 0 -0.00000 + 8 Na2_3s Cl5_3p_x 2.84731 0 0 0 -0.24064 + 8 Na2_2p_y Cl5_3s 2.84731 0 0 0 -0.00000 + 8 Na2_2p_y Cl5_3p_y 2.84731 0 0 0 0.00014 + 8 Na2_2p_y Cl5_3p_z 2.84731 0 0 0 -0.00000 + 8 Na2_2p_y Cl5_3p_x 2.84731 0 0 0 -0.00000 + 8 Na2_2p_z Cl5_3s 2.84731 0 0 0 -0.00000 + 8 Na2_2p_z Cl5_3p_y 2.84731 0 0 0 -0.00000 + 8 Na2_2p_z Cl5_3p_z 2.84731 0 0 0 0.00014 + 8 Na2_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3s 2.84731 0 0 0 0.00034 + 8 Na2_2p_x Cl5_3p_y 2.84731 0 0 0 -0.00000 + 8 Na2_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 8 Na2_2p_x Cl5_3p_x 2.84731 0 0 0 -0.00038 + 9 Na2 Cl6 2.84731 0 0 0 -0.56501 + 9 Na2_3s Cl6_3s 2.84731 0 0 0 -0.32460 + 9 Na2_3s Cl6_3p_y 2.84731 0 0 0 -0.24065 + 9 Na2_3s Cl6_3p_z 2.84731 0 0 0 -0.00000 + 9 Na2_3s Cl6_3p_x 2.84731 0 0 0 -0.00000 + 9 Na2_2p_y Cl6_3s 2.84731 0 0 0 0.00034 + 9 Na2_2p_y Cl6_3p_y 2.84731 0 0 0 -0.00038 + 9 Na2_2p_y Cl6_3p_z 2.84731 0 0 0 -0.00000 + 9 Na2_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_z Cl6_3s 2.84731 0 0 0 -0.00000 + 9 Na2_2p_z Cl6_3p_y 2.84731 0 0 0 -0.00000 + 9 Na2_2p_z Cl6_3p_z 2.84731 0 0 0 0.00014 + 9 Na2_2p_z Cl6_3p_x 2.84731 0 0 0 -0.00000 + 9 Na2_2p_x Cl6_3s 2.84731 0 0 0 -0.00000 + 9 Na2_2p_x Cl6_3p_y 2.84731 0 0 0 -0.00000 + 9 Na2_2p_x Cl6_3p_z 2.84731 0 0 0 -0.00000 + 9 Na2_2p_x Cl6_3p_x 2.84731 0 0 0 0.00014 + 10 Na2 Cl6 2.84731 0 1 0 -0.56501 + 10 Na2_3s Cl6_3s 2.84731 0 1 0 -0.32460 + 10 Na2_3s Cl6_3p_y 2.84731 0 1 0 -0.24064 + 10 Na2_3s Cl6_3p_z 2.84731 0 1 0 -0.00000 + 10 Na2_3s Cl6_3p_x 2.84731 0 1 0 -0.00000 + 10 Na2_2p_y Cl6_3s 2.84731 0 1 0 0.00034 + 10 Na2_2p_y Cl6_3p_y 2.84731 0 1 0 -0.00038 + 10 Na2_2p_y Cl6_3p_z 2.84731 0 1 0 -0.00000 + 10 Na2_2p_y Cl6_3p_x 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3s 2.84731 0 1 0 -0.00000 + 10 Na2_2p_z Cl6_3p_y 2.84731 0 1 0 -0.00000 + 10 Na2_2p_z Cl6_3p_z 2.84731 0 1 0 0.00014 + 10 Na2_2p_z Cl6_3p_x 2.84731 0 1 0 -0.00000 + 10 Na2_2p_x Cl6_3s 2.84731 0 1 0 -0.00000 + 10 Na2_2p_x Cl6_3p_y 2.84731 0 1 0 -0.00000 + 10 Na2_2p_x Cl6_3p_z 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_x 2.84731 0 1 0 0.00014 + 11 Na2 Cl8 2.84731 0 0 0 -0.56501 + 11 Na2_3s Cl8_3s 2.84731 0 0 0 -0.32460 + 11 Na2_3s Cl8_3p_y 2.84731 0 0 0 -0.00000 + 11 Na2_3s Cl8_3p_z 2.84731 0 0 0 -0.24065 + 11 Na2_3s Cl8_3p_x 2.84731 0 0 0 -0.00000 + 11 Na2_2p_y Cl8_3s 2.84731 0 0 0 -0.00000 + 11 Na2_2p_y Cl8_3p_y 2.84731 0 0 0 0.00014 + 11 Na2_2p_y Cl8_3p_z 2.84731 0 0 0 -0.00000 + 11 Na2_2p_y Cl8_3p_x 2.84731 0 0 0 -0.00000 + 11 Na2_2p_z Cl8_3s 2.84731 0 0 0 0.00034 + 11 Na2_2p_z Cl8_3p_y 2.84731 0 0 0 -0.00000 + 11 Na2_2p_z Cl8_3p_z 2.84731 0 0 0 -0.00038 + 11 Na2_2p_z Cl8_3p_x 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3s 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3p_y 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3p_z 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3p_x 2.84731 0 0 0 0.00014 + 12 Na2 Cl8 2.84731 0 0 1 -0.56501 + 12 Na2_3s Cl8_3s 2.84731 0 0 1 -0.32460 + 12 Na2_3s Cl8_3p_y 2.84731 0 0 1 -0.00000 + 12 Na2_3s Cl8_3p_z 2.84731 0 0 1 -0.24065 + 12 Na2_3s Cl8_3p_x 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3s 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3p_y 2.84731 0 0 1 0.00014 + 12 Na2_2p_y Cl8_3p_z 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3p_x 2.84731 0 0 1 -0.00000 + 12 Na2_2p_z Cl8_3s 2.84731 0 0 1 0.00034 + 12 Na2_2p_z Cl8_3p_y 2.84731 0 0 1 -0.00000 + 12 Na2_2p_z Cl8_3p_z 2.84731 0 0 1 -0.00038 + 12 Na2_2p_z Cl8_3p_x 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3s 2.84731 0 0 1 -0.00000 + 12 Na2_2p_x Cl8_3p_y 2.84731 0 0 1 -0.00000 + 12 Na2_2p_x Cl8_3p_z 2.84731 0 0 1 -0.00000 + 12 Na2_2p_x Cl8_3p_x 2.84731 0 0 1 0.00014 + 13 Na3 Cl5 2.84731 0 0 -1 -0.56501 + 13 Na3_3s Cl5_3s 2.84731 0 0 -1 -0.32460 + 13 Na3_3s Cl5_3p_y 2.84731 0 0 -1 -0.00000 + 13 Na3_3s Cl5_3p_z 2.84731 0 0 -1 -0.24065 + 13 Na3_3s Cl5_3p_x 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_y Cl5_3s 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_y Cl5_3p_y 2.84731 0 0 -1 0.00014 + 13 Na3_2p_y Cl5_3p_z 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_y Cl5_3p_x 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_z Cl5_3s 2.84731 0 0 -1 0.00034 + 13 Na3_2p_z Cl5_3p_y 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_z Cl5_3p_z 2.84731 0 0 -1 -0.00038 + 13 Na3_2p_z Cl5_3p_x 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_x Cl5_3s 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_x Cl5_3p_y 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_x Cl5_3p_z 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_x Cl5_3p_x 2.84731 0 0 -1 0.00014 + 14 Na3 Cl5 2.84731 0 0 0 -0.56501 + 14 Na3_3s Cl5_3s 2.84731 0 0 0 -0.32460 + 14 Na3_3s Cl5_3p_y 2.84731 0 0 0 -0.00000 + 14 Na3_3s Cl5_3p_z 2.84731 0 0 0 -0.24065 + 14 Na3_3s Cl5_3p_x 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3s 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3p_y 2.84731 0 0 0 0.00014 + 14 Na3_2p_y Cl5_3p_z 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3p_x 2.84731 0 0 0 -0.00000 + 14 Na3_2p_z Cl5_3s 2.84731 0 0 0 0.00034 + 14 Na3_2p_z Cl5_3p_y 2.84731 0 0 0 -0.00000 + 14 Na3_2p_z Cl5_3p_z 2.84731 0 0 0 -0.00038 + 14 Na3_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 14 Na3_2p_x Cl5_3s 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_y 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_x 2.84731 0 0 0 0.00014 + 15 Na3 Cl7 2.84731 0 0 0 -0.56501 + 15 Na3_3s Cl7_3s 2.84731 0 0 0 -0.32460 + 15 Na3_3s Cl7_3p_y 2.84731 0 0 0 -0.24064 + 15 Na3_3s Cl7_3p_z 2.84731 0 0 0 -0.00000 + 15 Na3_3s Cl7_3p_x 2.84731 0 0 0 -0.00000 + 15 Na3_2p_y Cl7_3s 2.84731 0 0 0 0.00034 + 15 Na3_2p_y Cl7_3p_y 2.84731 0 0 0 -0.00038 + 15 Na3_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 15 Na3_2p_y Cl7_3p_x 2.84731 0 0 0 -0.00000 + 15 Na3_2p_z Cl7_3s 2.84731 0 0 0 -0.00000 + 15 Na3_2p_z Cl7_3p_y 2.84731 0 0 0 -0.00000 + 15 Na3_2p_z Cl7_3p_z 2.84731 0 0 0 0.00014 + 15 Na3_2p_z Cl7_3p_x 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3s 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3p_y 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3p_z 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3p_x 2.84731 0 0 0 0.00014 + 16 Na3 Cl7 2.84731 0 1 0 -0.56501 + 16 Na3_3s Cl7_3s 2.84731 0 1 0 -0.32460 + 16 Na3_3s Cl7_3p_y 2.84731 0 1 0 -0.24065 + 16 Na3_3s Cl7_3p_z 2.84731 0 1 0 -0.00000 + 16 Na3_3s Cl7_3p_x 2.84731 0 1 0 -0.00000 + 16 Na3_2p_y Cl7_3s 2.84731 0 1 0 0.00034 + 16 Na3_2p_y Cl7_3p_y 2.84731 0 1 0 -0.00038 + 16 Na3_2p_y Cl7_3p_z 2.84731 0 1 0 -0.00000 + 16 Na3_2p_y Cl7_3p_x 2.84731 0 1 0 -0.00000 + 16 Na3_2p_z Cl7_3s 2.84731 0 1 0 -0.00000 + 16 Na3_2p_z Cl7_3p_y 2.84731 0 1 0 0.00000 + 16 Na3_2p_z Cl7_3p_z 2.84731 0 1 0 0.00014 + 16 Na3_2p_z Cl7_3p_x 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3s 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3p_y 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3p_z 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3p_x 2.84731 0 1 0 0.00014 + 17 Na3 Cl8 2.84731 0 0 0 -0.56501 + 17 Na3_3s Cl8_3s 2.84731 0 0 0 -0.32461 + 17 Na3_3s Cl8_3p_y 2.84731 0 0 0 -0.00000 + 17 Na3_3s Cl8_3p_z 2.84731 0 0 0 -0.00000 + 17 Na3_3s Cl8_3p_x 2.84731 0 0 0 -0.24064 + 17 Na3_2p_y Cl8_3s 2.84731 0 0 0 -0.00000 + 17 Na3_2p_y Cl8_3p_y 2.84731 0 0 0 0.00014 + 17 Na3_2p_y Cl8_3p_z 2.84731 0 0 0 -0.00000 + 17 Na3_2p_y Cl8_3p_x 2.84731 0 0 0 -0.00000 + 17 Na3_2p_z Cl8_3s 2.84731 0 0 0 -0.00000 + 17 Na3_2p_z Cl8_3p_y 2.84731 0 0 0 -0.00000 + 17 Na3_2p_z Cl8_3p_z 2.84731 0 0 0 0.00014 + 17 Na3_2p_z Cl8_3p_x 2.84731 0 0 0 -0.00000 + 17 Na3_2p_x Cl8_3s 2.84731 0 0 0 0.00034 + 17 Na3_2p_x Cl8_3p_y 2.84731 0 0 0 -0.00000 + 17 Na3_2p_x Cl8_3p_z 2.84731 0 0 0 -0.00000 + 17 Na3_2p_x Cl8_3p_x 2.84731 0 0 0 -0.00038 + 18 Na3 Cl8 2.84731 1 0 0 -0.56501 + 18 Na3_3s Cl8_3s 2.84731 1 0 0 -0.32461 + 18 Na3_3s Cl8_3p_y 2.84731 1 0 0 -0.00000 + 18 Na3_3s Cl8_3p_z 2.84731 1 0 0 -0.00000 + 18 Na3_3s Cl8_3p_x 2.84731 1 0 0 -0.24064 + 18 Na3_2p_y Cl8_3s 2.84731 1 0 0 -0.00000 + 18 Na3_2p_y Cl8_3p_y 2.84731 1 0 0 0.00014 + 18 Na3_2p_y Cl8_3p_z 2.84731 1 0 0 -0.00000 + 18 Na3_2p_y Cl8_3p_x 2.84731 1 0 0 -0.00000 + 18 Na3_2p_z Cl8_3s 2.84731 1 0 0 -0.00000 + 18 Na3_2p_z Cl8_3p_y 2.84731 1 0 0 -0.00000 + 18 Na3_2p_z Cl8_3p_z 2.84731 1 0 0 0.00014 + 18 Na3_2p_z Cl8_3p_x 2.84731 1 0 0 -0.00000 + 18 Na3_2p_x Cl8_3s 2.84731 1 0 0 0.00034 + 18 Na3_2p_x Cl8_3p_y 2.84731 1 0 0 -0.00000 + 18 Na3_2p_x Cl8_3p_z 2.84731 1 0 0 -0.00000 + 18 Na3_2p_x Cl8_3p_x 2.84731 1 0 0 -0.00038 + 19 Na4 Cl6 2.84731 0 0 -1 -0.56501 + 19 Na4_3s Cl6_3s 2.84731 0 0 -1 -0.32461 + 19 Na4_3s Cl6_3p_y 2.84731 0 0 -1 -0.00000 + 19 Na4_3s Cl6_3p_z 2.84731 0 0 -1 -0.24064 + 19 Na4_3s Cl6_3p_x 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_y Cl6_3s 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_y Cl6_3p_y 2.84731 0 0 -1 0.00014 + 19 Na4_2p_y Cl6_3p_z 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_y Cl6_3p_x 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_z Cl6_3s 2.84731 0 0 -1 0.00034 + 19 Na4_2p_z Cl6_3p_y 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_z Cl6_3p_z 2.84731 0 0 -1 -0.00038 + 19 Na4_2p_z Cl6_3p_x 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3s 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3p_y 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3p_z 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3p_x 2.84731 0 0 -1 0.00014 + 20 Na4 Cl6 2.84731 0 0 0 -0.56501 + 20 Na4_3s Cl6_3s 2.84731 0 0 0 -0.32461 + 20 Na4_3s Cl6_3p_y 2.84731 0 0 0 -0.00000 + 20 Na4_3s Cl6_3p_z 2.84731 0 0 0 -0.24064 + 20 Na4_3s Cl6_3p_x 2.84731 0 0 0 -0.00000 + 20 Na4_2p_y Cl6_3s 2.84731 0 0 0 -0.00000 + 20 Na4_2p_y Cl6_3p_y 2.84731 0 0 0 0.00014 + 20 Na4_2p_y Cl6_3p_z 2.84731 0 0 0 -0.00000 + 20 Na4_2p_y Cl6_3p_x 2.84731 0 0 0 -0.00000 + 20 Na4_2p_z Cl6_3s 2.84731 0 0 0 0.00034 + 20 Na4_2p_z Cl6_3p_y 2.84731 0 0 0 -0.00000 + 20 Na4_2p_z Cl6_3p_z 2.84731 0 0 0 -0.00038 + 20 Na4_2p_z Cl6_3p_x 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3s 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3p_y 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3p_z 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3p_x 2.84731 0 0 0 0.00014 + 21 Na4 Cl7 2.84731 -1 0 0 -0.56501 + 21 Na4_3s Cl7_3s 2.84731 -1 0 0 -0.32460 + 21 Na4_3s Cl7_3p_y 2.84731 -1 0 0 -0.00000 + 21 Na4_3s Cl7_3p_z 2.84731 -1 0 0 -0.00000 + 21 Na4_3s Cl7_3p_x 2.84731 -1 0 0 -0.24065 + 21 Na4_2p_y Cl7_3s 2.84731 -1 0 0 0.00000 + 21 Na4_2p_y Cl7_3p_y 2.84731 -1 0 0 0.00014 + 21 Na4_2p_y Cl7_3p_z 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_y Cl7_3p_x 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_z Cl7_3s 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_z Cl7_3p_y 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_z Cl7_3p_z 2.84731 -1 0 0 0.00014 + 21 Na4_2p_z Cl7_3p_x 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_x Cl7_3s 2.84731 -1 0 0 0.00034 + 21 Na4_2p_x Cl7_3p_y 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_x Cl7_3p_z 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_x Cl7_3p_x 2.84731 -1 0 0 -0.00038 + 22 Na4 Cl7 2.84731 0 0 0 -0.56501 + 22 Na4_3s Cl7_3s 2.84731 0 0 0 -0.32461 + 22 Na4_3s Cl7_3p_y 2.84731 0 0 0 -0.00000 + 22 Na4_3s Cl7_3p_z 2.84731 0 0 0 -0.00000 + 22 Na4_3s Cl7_3p_x 2.84731 0 0 0 -0.24064 + 22 Na4_2p_y Cl7_3s 2.84731 0 0 0 -0.00000 + 22 Na4_2p_y Cl7_3p_y 2.84731 0 0 0 0.00014 + 22 Na4_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 22 Na4_2p_y Cl7_3p_x 2.84731 0 0 0 -0.00000 + 22 Na4_2p_z Cl7_3s 2.84731 0 0 0 -0.00000 + 22 Na4_2p_z Cl7_3p_y 2.84731 0 0 0 -0.00000 + 22 Na4_2p_z Cl7_3p_z 2.84731 0 0 0 0.00014 + 22 Na4_2p_z Cl7_3p_x 2.84731 0 0 0 -0.00000 + 22 Na4_2p_x Cl7_3s 2.84731 0 0 0 0.00034 + 22 Na4_2p_x Cl7_3p_y 2.84731 0 0 0 -0.00000 + 22 Na4_2p_x Cl7_3p_z 2.84731 0 0 0 -0.00000 + 22 Na4_2p_x Cl7_3p_x 2.84731 0 0 0 -0.00038 + 23 Na4 Cl8 2.84731 0 -1 0 -0.56501 + 23 Na4_3s Cl8_3s 2.84731 0 -1 0 -0.32460 + 23 Na4_3s Cl8_3p_y 2.84731 0 -1 0 -0.24064 + 23 Na4_3s Cl8_3p_z 2.84731 0 -1 0 -0.00000 + 23 Na4_3s Cl8_3p_x 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_y Cl8_3s 2.84731 0 -1 0 0.00034 + 23 Na4_2p_y Cl8_3p_y 2.84731 0 -1 0 -0.00038 + 23 Na4_2p_y Cl8_3p_z 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_y Cl8_3p_x 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_z Cl8_3s 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_z Cl8_3p_y 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_z Cl8_3p_z 2.84731 0 -1 0 0.00014 + 23 Na4_2p_z Cl8_3p_x 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_x Cl8_3s 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_x Cl8_3p_y 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_x Cl8_3p_z 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_x Cl8_3p_x 2.84731 0 -1 0 0.00014 + 24 Na4 Cl8 2.84731 0 0 0 -0.56501 + 24 Na4_3s Cl8_3s 2.84731 0 0 0 -0.32461 + 24 Na4_3s Cl8_3p_y 2.84731 0 0 0 -0.24064 + 24 Na4_3s Cl8_3p_z 2.84731 0 0 0 -0.00000 + 24 Na4_3s Cl8_3p_x 2.84731 0 0 0 -0.00000 + 24 Na4_2p_y Cl8_3s 2.84731 0 0 0 0.00034 + 24 Na4_2p_y Cl8_3p_y 2.84731 0 0 0 -0.00038 + 24 Na4_2p_y Cl8_3p_z 2.84731 0 0 0 -0.00000 + 24 Na4_2p_y Cl8_3p_x 2.84731 0 0 0 -0.00000 + 24 Na4_2p_z Cl8_3s 2.84731 0 0 0 -0.00000 + 24 Na4_2p_z Cl8_3p_y 2.84731 0 0 0 -0.00000 + 24 Na4_2p_z Cl8_3p_z 2.84731 0 0 0 0.00014 + 24 Na4_2p_z Cl8_3p_x 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3s 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_y 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_z 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_x 2.84731 0 0 0 0.00014 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/ICOOPLIST.lobster b/tests/files/lobster/vasp_lobster_output_v51/ICOOPLIST.lobster new file mode 100755 index 00000000..85920c74 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/ICOOPLIST.lobster @@ -0,0 +1,410 @@ + COOP# atomMU atomNU distance translation ICOOP (at) eF + for spin 1 + 1 Na1 Cl5 2.84731 0 -1 0 0.02823 + 1 Na1_3s Cl5_3s 2.84731 0 -1 0 0.00771 + 1 Na1_3s Cl5_3p_y 2.84731 0 -1 0 0.02264 + 1 Na1_3s Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_3s Cl5_3p_x 2.84731 0 -1 0 0.00000 + 1 Na1_2p_y Cl5_3s 2.84731 0 -1 0 -0.00024 + 1 Na1_2p_y Cl5_3p_y 2.84731 0 -1 0 -0.00174 + 1 Na1_2p_y Cl5_3p_z 2.84731 0 -1 0 0.00000 + 1 Na1_2p_y Cl5_3p_x 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_z Cl5_3s 2.84731 0 -1 0 0.00000 + 1 Na1_2p_z Cl5_3p_y 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_z Cl5_3p_z 2.84731 0 -1 0 -0.00007 + 1 Na1_2p_z Cl5_3p_x 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3s 2.84731 0 -1 0 0.00000 + 1 Na1_2p_x Cl5_3p_y 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3p_z 2.84731 0 -1 0 -0.00000 + 1 Na1_2p_x Cl5_3p_x 2.84731 0 -1 0 -0.00007 + 2 Na1 Cl5 2.84731 0 0 0 0.02823 + 2 Na1_3s Cl5_3s 2.84731 0 0 0 0.00771 + 2 Na1_3s Cl5_3p_y 2.84731 0 0 0 0.02263 + 2 Na1_3s Cl5_3p_z 2.84731 0 0 0 0.00000 + 2 Na1_3s Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_y Cl5_3s 2.84731 0 0 0 -0.00024 + 2 Na1_2p_y Cl5_3p_y 2.84731 0 0 0 -0.00174 + 2 Na1_2p_y Cl5_3p_z 2.84731 0 0 0 0.00000 + 2 Na1_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3s 2.84731 0 0 0 -0.00000 + 2 Na1_2p_z Cl5_3p_y 2.84731 0 0 0 0.00000 + 2 Na1_2p_z Cl5_3p_z 2.84731 0 0 0 -0.00007 + 2 Na1_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3s 2.84731 0 0 0 -0.00000 + 2 Na1_2p_x Cl5_3p_y 2.84731 0 0 0 0.00000 + 2 Na1_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 2 Na1_2p_x Cl5_3p_x 2.84731 0 0 0 -0.00007 + 3 Na1 Cl6 2.84731 0 0 0 0.02823 + 3 Na1_3s Cl6_3s 2.84731 0 0 0 0.00771 + 3 Na1_3s Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_3s Cl6_3p_z 2.84731 0 0 0 0.00000 + 3 Na1_3s Cl6_3p_x 2.84731 0 0 0 0.02263 + 3 Na1_2p_y Cl6_3s 2.84731 0 0 0 -0.00000 + 3 Na1_2p_y Cl6_3p_y 2.84731 0 0 0 -0.00007 + 3 Na1_2p_y Cl6_3p_z 2.84731 0 0 0 -0.00000 + 3 Na1_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 3 Na1_2p_z Cl6_3s 2.84731 0 0 0 0.00000 + 3 Na1_2p_z Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_2p_z Cl6_3p_z 2.84731 0 0 0 -0.00007 + 3 Na1_2p_z Cl6_3p_x 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3s 2.84731 0 0 0 -0.00024 + 3 Na1_2p_x Cl6_3p_y 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3p_z 2.84731 0 0 0 -0.00000 + 3 Na1_2p_x Cl6_3p_x 2.84731 0 0 0 -0.00174 + 4 Na1 Cl6 2.84731 1 0 0 0.02823 + 4 Na1_3s Cl6_3s 2.84731 1 0 0 0.00771 + 4 Na1_3s Cl6_3p_y 2.84731 1 0 0 -0.00000 + 4 Na1_3s Cl6_3p_z 2.84731 1 0 0 0.00000 + 4 Na1_3s Cl6_3p_x 2.84731 1 0 0 0.02264 + 4 Na1_2p_y Cl6_3s 2.84731 1 0 0 -0.00000 + 4 Na1_2p_y Cl6_3p_y 2.84731 1 0 0 -0.00007 + 4 Na1_2p_y Cl6_3p_z 2.84731 1 0 0 -0.00000 + 4 Na1_2p_y Cl6_3p_x 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3s 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3p_y 2.84731 1 0 0 -0.00000 + 4 Na1_2p_z Cl6_3p_z 2.84731 1 0 0 -0.00007 + 4 Na1_2p_z Cl6_3p_x 2.84731 1 0 0 0.00000 + 4 Na1_2p_x Cl6_3s 2.84731 1 0 0 -0.00024 + 4 Na1_2p_x Cl6_3p_y 2.84731 1 0 0 0.00000 + 4 Na1_2p_x Cl6_3p_z 2.84731 1 0 0 -0.00000 + 4 Na1_2p_x Cl6_3p_x 2.84731 1 0 0 -0.00174 + 5 Na1 Cl7 2.84731 0 0 0 0.02823 + 5 Na1_3s Cl7_3s 2.84731 0 0 0 0.00771 + 5 Na1_3s Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_3s Cl7_3p_z 2.84731 0 0 0 0.02263 + 5 Na1_3s Cl7_3p_x 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3s 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3p_y 2.84731 0 0 0 -0.00007 + 5 Na1_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 5 Na1_2p_y Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_z Cl7_3s 2.84731 0 0 0 -0.00024 + 5 Na1_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_2p_z Cl7_3p_z 2.84731 0 0 0 -0.00174 + 5 Na1_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3s 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 5 Na1_2p_x Cl7_3p_x 2.84731 0 0 0 -0.00007 + 6 Na1 Cl7 2.84731 0 0 1 0.02823 + 6 Na1_3s Cl7_3s 2.84731 0 0 1 0.00771 + 6 Na1_3s Cl7_3p_y 2.84731 0 0 1 -0.00000 + 6 Na1_3s Cl7_3p_z 2.84731 0 0 1 0.02263 + 6 Na1_3s Cl7_3p_x 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3s 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3p_y 2.84731 0 0 1 -0.00007 + 6 Na1_2p_y Cl7_3p_z 2.84731 0 0 1 0.00000 + 6 Na1_2p_y Cl7_3p_x 2.84731 0 0 1 0.00000 + 6 Na1_2p_z Cl7_3s 2.84731 0 0 1 -0.00024 + 6 Na1_2p_z Cl7_3p_y 2.84731 0 0 1 -0.00000 + 6 Na1_2p_z Cl7_3p_z 2.84731 0 0 1 -0.00174 + 6 Na1_2p_z Cl7_3p_x 2.84731 0 0 1 -0.00000 + 6 Na1_2p_x Cl7_3s 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_y 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_z 2.84731 0 0 1 0.00000 + 6 Na1_2p_x Cl7_3p_x 2.84731 0 0 1 -0.00007 + 7 Na2 Cl5 2.84731 -1 0 0 0.02823 + 7 Na2_3s Cl5_3s 2.84731 -1 0 0 0.00771 + 7 Na2_3s Cl5_3p_y 2.84731 -1 0 0 -0.00000 + 7 Na2_3s Cl5_3p_z 2.84731 -1 0 0 -0.00000 + 7 Na2_3s Cl5_3p_x 2.84731 -1 0 0 0.02264 + 7 Na2_2p_y Cl5_3s 2.84731 -1 0 0 0.00000 + 7 Na2_2p_y Cl5_3p_y 2.84731 -1 0 0 -0.00007 + 7 Na2_2p_y Cl5_3p_z 2.84731 -1 0 0 0.00000 + 7 Na2_2p_y Cl5_3p_x 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_z Cl5_3s 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_z Cl5_3p_y 2.84731 -1 0 0 0.00000 + 7 Na2_2p_z Cl5_3p_z 2.84731 -1 0 0 -0.00007 + 7 Na2_2p_z Cl5_3p_x 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3s 2.84731 -1 0 0 -0.00024 + 7 Na2_2p_x Cl5_3p_y 2.84731 -1 0 0 0.00000 + 7 Na2_2p_x Cl5_3p_z 2.84731 -1 0 0 -0.00000 + 7 Na2_2p_x Cl5_3p_x 2.84731 -1 0 0 -0.00174 + 8 Na2 Cl5 2.84731 0 0 0 0.02823 + 8 Na2_3s Cl5_3s 2.84731 0 0 0 0.00771 + 8 Na2_3s Cl5_3p_y 2.84731 0 0 0 -0.00000 + 8 Na2_3s Cl5_3p_z 2.84731 0 0 0 -0.00000 + 8 Na2_3s Cl5_3p_x 2.84731 0 0 0 0.02263 + 8 Na2_2p_y Cl5_3s 2.84731 0 0 0 0.00000 + 8 Na2_2p_y Cl5_3p_y 2.84731 0 0 0 -0.00007 + 8 Na2_2p_y Cl5_3p_z 2.84731 0 0 0 0.00000 + 8 Na2_2p_y Cl5_3p_x 2.84731 0 0 0 -0.00000 + 8 Na2_2p_z Cl5_3s 2.84731 0 0 0 0.00000 + 8 Na2_2p_z Cl5_3p_y 2.84731 0 0 0 -0.00000 + 8 Na2_2p_z Cl5_3p_z 2.84731 0 0 0 -0.00007 + 8 Na2_2p_z Cl5_3p_x 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3s 2.84731 0 0 0 -0.00024 + 8 Na2_2p_x Cl5_3p_y 2.84731 0 0 0 0.00000 + 8 Na2_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 8 Na2_2p_x Cl5_3p_x 2.84731 0 0 0 -0.00174 + 9 Na2 Cl6 2.84731 0 0 0 0.02823 + 9 Na2_3s Cl6_3s 2.84731 0 0 0 0.00771 + 9 Na2_3s Cl6_3p_y 2.84731 0 0 0 0.02264 + 9 Na2_3s Cl6_3p_z 2.84731 0 0 0 0.00000 + 9 Na2_3s Cl6_3p_x 2.84731 0 0 0 -0.00000 + 9 Na2_2p_y Cl6_3s 2.84731 0 0 0 -0.00024 + 9 Na2_2p_y Cl6_3p_y 2.84731 0 0 0 -0.00174 + 9 Na2_2p_y Cl6_3p_z 2.84731 0 0 0 -0.00000 + 9 Na2_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_z Cl6_3s 2.84731 0 0 0 -0.00000 + 9 Na2_2p_z Cl6_3p_y 2.84731 0 0 0 -0.00000 + 9 Na2_2p_z Cl6_3p_z 2.84731 0 0 0 -0.00007 + 9 Na2_2p_z Cl6_3p_x 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3s 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_y 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_z 2.84731 0 0 0 0.00000 + 9 Na2_2p_x Cl6_3p_x 2.84731 0 0 0 -0.00007 + 10 Na2 Cl6 2.84731 0 1 0 0.02823 + 10 Na2_3s Cl6_3s 2.84731 0 1 0 0.00771 + 10 Na2_3s Cl6_3p_y 2.84731 0 1 0 0.02263 + 10 Na2_3s Cl6_3p_z 2.84731 0 1 0 -0.00000 + 10 Na2_3s Cl6_3p_x 2.84731 0 1 0 -0.00000 + 10 Na2_2p_y Cl6_3s 2.84731 0 1 0 -0.00024 + 10 Na2_2p_y Cl6_3p_y 2.84731 0 1 0 -0.00174 + 10 Na2_2p_y Cl6_3p_z 2.84731 0 1 0 0.00000 + 10 Na2_2p_y Cl6_3p_x 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3s 2.84731 0 1 0 0.00000 + 10 Na2_2p_z Cl6_3p_y 2.84731 0 1 0 -0.00000 + 10 Na2_2p_z Cl6_3p_z 2.84731 0 1 0 -0.00007 + 10 Na2_2p_z Cl6_3p_x 2.84731 0 1 0 -0.00000 + 10 Na2_2p_x Cl6_3s 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_y 2.84731 0 1 0 0.00000 + 10 Na2_2p_x Cl6_3p_z 2.84731 0 1 0 -0.00000 + 10 Na2_2p_x Cl6_3p_x 2.84731 0 1 0 -0.00007 + 11 Na2 Cl8 2.84731 0 0 0 0.02823 + 11 Na2_3s Cl8_3s 2.84731 0 0 0 0.00771 + 11 Na2_3s Cl8_3p_y 2.84731 0 0 0 -0.00000 + 11 Na2_3s Cl8_3p_z 2.84731 0 0 0 0.02263 + 11 Na2_3s Cl8_3p_x 2.84731 0 0 0 0.00000 + 11 Na2_2p_y Cl8_3s 2.84731 0 0 0 0.00000 + 11 Na2_2p_y Cl8_3p_y 2.84731 0 0 0 -0.00007 + 11 Na2_2p_y Cl8_3p_z 2.84731 0 0 0 -0.00000 + 11 Na2_2p_y Cl8_3p_x 2.84731 0 0 0 -0.00000 + 11 Na2_2p_z Cl8_3s 2.84731 0 0 0 -0.00024 + 11 Na2_2p_z Cl8_3p_y 2.84731 0 0 0 0.00000 + 11 Na2_2p_z Cl8_3p_z 2.84731 0 0 0 -0.00174 + 11 Na2_2p_z Cl8_3p_x 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3s 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3p_y 2.84731 0 0 0 0.00000 + 11 Na2_2p_x Cl8_3p_z 2.84731 0 0 0 -0.00000 + 11 Na2_2p_x Cl8_3p_x 2.84731 0 0 0 -0.00007 + 12 Na2 Cl8 2.84731 0 0 1 0.02823 + 12 Na2_3s Cl8_3s 2.84731 0 0 1 0.00771 + 12 Na2_3s Cl8_3p_y 2.84731 0 0 1 -0.00000 + 12 Na2_3s Cl8_3p_z 2.84731 0 0 1 0.02264 + 12 Na2_3s Cl8_3p_x 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3s 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3p_y 2.84731 0 0 1 -0.00007 + 12 Na2_2p_y Cl8_3p_z 2.84731 0 0 1 -0.00000 + 12 Na2_2p_y Cl8_3p_x 2.84731 0 0 1 -0.00000 + 12 Na2_2p_z Cl8_3s 2.84731 0 0 1 -0.00024 + 12 Na2_2p_z Cl8_3p_y 2.84731 0 0 1 -0.00000 + 12 Na2_2p_z Cl8_3p_z 2.84731 0 0 1 -0.00174 + 12 Na2_2p_z Cl8_3p_x 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3s 2.84731 0 0 1 -0.00000 + 12 Na2_2p_x Cl8_3p_y 2.84731 0 0 1 0.00000 + 12 Na2_2p_x Cl8_3p_z 2.84731 0 0 1 -0.00000 + 12 Na2_2p_x Cl8_3p_x 2.84731 0 0 1 -0.00007 + 13 Na3 Cl5 2.84731 0 0 -1 0.02823 + 13 Na3_3s Cl5_3s 2.84731 0 0 -1 0.00771 + 13 Na3_3s Cl5_3p_y 2.84731 0 0 -1 -0.00000 + 13 Na3_3s Cl5_3p_z 2.84731 0 0 -1 0.02263 + 13 Na3_3s Cl5_3p_x 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_y Cl5_3s 2.84731 0 0 -1 0.00000 + 13 Na3_2p_y Cl5_3p_y 2.84731 0 0 -1 -0.00007 + 13 Na3_2p_y Cl5_3p_z 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_y Cl5_3p_x 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_z Cl5_3s 2.84731 0 0 -1 -0.00024 + 13 Na3_2p_z Cl5_3p_y 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_z Cl5_3p_z 2.84731 0 0 -1 -0.00174 + 13 Na3_2p_z Cl5_3p_x 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3s 2.84731 0 0 -1 -0.00000 + 13 Na3_2p_x Cl5_3p_y 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3p_z 2.84731 0 0 -1 0.00000 + 13 Na3_2p_x Cl5_3p_x 2.84731 0 0 -1 -0.00007 + 14 Na3 Cl5 2.84731 0 0 0 0.02823 + 14 Na3_3s Cl5_3s 2.84731 0 0 0 0.00771 + 14 Na3_3s Cl5_3p_y 2.84731 0 0 0 -0.00000 + 14 Na3_3s Cl5_3p_z 2.84731 0 0 0 0.02264 + 14 Na3_3s Cl5_3p_x 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3s 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3p_y 2.84731 0 0 0 -0.00007 + 14 Na3_2p_y Cl5_3p_z 2.84731 0 0 0 -0.00000 + 14 Na3_2p_y Cl5_3p_x 2.84731 0 0 0 0.00000 + 14 Na3_2p_z Cl5_3s 2.84731 0 0 0 -0.00024 + 14 Na3_2p_z Cl5_3p_y 2.84731 0 0 0 0.00000 + 14 Na3_2p_z Cl5_3p_z 2.84731 0 0 0 -0.00174 + 14 Na3_2p_z Cl5_3p_x 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3s 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_y 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_z 2.84731 0 0 0 -0.00000 + 14 Na3_2p_x Cl5_3p_x 2.84731 0 0 0 -0.00007 + 15 Na3 Cl7 2.84731 0 0 0 0.02823 + 15 Na3_3s Cl7_3s 2.84731 0 0 0 0.00771 + 15 Na3_3s Cl7_3p_y 2.84731 0 0 0 0.02263 + 15 Na3_3s Cl7_3p_z 2.84731 0 0 0 0.00000 + 15 Na3_3s Cl7_3p_x 2.84731 0 0 0 -0.00000 + 15 Na3_2p_y Cl7_3s 2.84731 0 0 0 -0.00024 + 15 Na3_2p_y Cl7_3p_y 2.84731 0 0 0 -0.00174 + 15 Na3_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 15 Na3_2p_y Cl7_3p_x 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3s 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 15 Na3_2p_z Cl7_3p_z 2.84731 0 0 0 -0.00007 + 15 Na3_2p_z Cl7_3p_x 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3s 2.84731 0 0 0 -0.00000 + 15 Na3_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 15 Na3_2p_x Cl7_3p_x 2.84731 0 0 0 -0.00007 + 16 Na3 Cl7 2.84731 0 1 0 0.02823 + 16 Na3_3s Cl7_3s 2.84731 0 1 0 0.00771 + 16 Na3_3s Cl7_3p_y 2.84731 0 1 0 0.02263 + 16 Na3_3s Cl7_3p_z 2.84731 0 1 0 0.00000 + 16 Na3_3s Cl7_3p_x 2.84731 0 1 0 0.00000 + 16 Na3_2p_y Cl7_3s 2.84731 0 1 0 -0.00024 + 16 Na3_2p_y Cl7_3p_y 2.84731 0 1 0 -0.00174 + 16 Na3_2p_y Cl7_3p_z 2.84731 0 1 0 -0.00000 + 16 Na3_2p_y Cl7_3p_x 2.84731 0 1 0 -0.00000 + 16 Na3_2p_z Cl7_3s 2.84731 0 1 0 -0.00000 + 16 Na3_2p_z Cl7_3p_y 2.84731 0 1 0 0.00000 + 16 Na3_2p_z Cl7_3p_z 2.84731 0 1 0 -0.00007 + 16 Na3_2p_z Cl7_3p_x 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3s 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3p_y 2.84731 0 1 0 -0.00000 + 16 Na3_2p_x Cl7_3p_z 2.84731 0 1 0 0.00000 + 16 Na3_2p_x Cl7_3p_x 2.84731 0 1 0 -0.00007 + 17 Na3 Cl8 2.84731 0 0 0 0.02823 + 17 Na3_3s Cl8_3s 2.84731 0 0 0 0.00771 + 17 Na3_3s Cl8_3p_y 2.84731 0 0 0 0.00000 + 17 Na3_3s Cl8_3p_z 2.84731 0 0 0 -0.00000 + 17 Na3_3s Cl8_3p_x 2.84731 0 0 0 0.02263 + 17 Na3_2p_y Cl8_3s 2.84731 0 0 0 0.00000 + 17 Na3_2p_y Cl8_3p_y 2.84731 0 0 0 -0.00007 + 17 Na3_2p_y Cl8_3p_z 2.84731 0 0 0 0.00000 + 17 Na3_2p_y Cl8_3p_x 2.84731 0 0 0 0.00000 + 17 Na3_2p_z Cl8_3s 2.84731 0 0 0 -0.00000 + 17 Na3_2p_z Cl8_3p_y 2.84731 0 0 0 0.00000 + 17 Na3_2p_z Cl8_3p_z 2.84731 0 0 0 -0.00007 + 17 Na3_2p_z Cl8_3p_x 2.84731 0 0 0 -0.00000 + 17 Na3_2p_x Cl8_3s 2.84731 0 0 0 -0.00024 + 17 Na3_2p_x Cl8_3p_y 2.84731 0 0 0 -0.00000 + 17 Na3_2p_x Cl8_3p_z 2.84731 0 0 0 0.00000 + 17 Na3_2p_x Cl8_3p_x 2.84731 0 0 0 -0.00174 + 18 Na3 Cl8 2.84731 1 0 0 0.02823 + 18 Na3_3s Cl8_3s 2.84731 1 0 0 0.00771 + 18 Na3_3s Cl8_3p_y 2.84731 1 0 0 0.00000 + 18 Na3_3s Cl8_3p_z 2.84731 1 0 0 -0.00000 + 18 Na3_3s Cl8_3p_x 2.84731 1 0 0 0.02263 + 18 Na3_2p_y Cl8_3s 2.84731 1 0 0 -0.00000 + 18 Na3_2p_y Cl8_3p_y 2.84731 1 0 0 -0.00007 + 18 Na3_2p_y Cl8_3p_z 2.84731 1 0 0 0.00000 + 18 Na3_2p_y Cl8_3p_x 2.84731 1 0 0 -0.00000 + 18 Na3_2p_z Cl8_3s 2.84731 1 0 0 0.00000 + 18 Na3_2p_z Cl8_3p_y 2.84731 1 0 0 -0.00000 + 18 Na3_2p_z Cl8_3p_z 2.84731 1 0 0 -0.00007 + 18 Na3_2p_z Cl8_3p_x 2.84731 1 0 0 0.00000 + 18 Na3_2p_x Cl8_3s 2.84731 1 0 0 -0.00024 + 18 Na3_2p_x Cl8_3p_y 2.84731 1 0 0 0.00000 + 18 Na3_2p_x Cl8_3p_z 2.84731 1 0 0 -0.00000 + 18 Na3_2p_x Cl8_3p_x 2.84731 1 0 0 -0.00174 + 19 Na4 Cl6 2.84731 0 0 -1 0.02823 + 19 Na4_3s Cl6_3s 2.84731 0 0 -1 0.00771 + 19 Na4_3s Cl6_3p_y 2.84731 0 0 -1 -0.00000 + 19 Na4_3s Cl6_3p_z 2.84731 0 0 -1 0.02263 + 19 Na4_3s Cl6_3p_x 2.84731 0 0 -1 0.00000 + 19 Na4_2p_y Cl6_3s 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_y Cl6_3p_y 2.84731 0 0 -1 -0.00007 + 19 Na4_2p_y Cl6_3p_z 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_y Cl6_3p_x 2.84731 0 0 -1 0.00000 + 19 Na4_2p_z Cl6_3s 2.84731 0 0 -1 -0.00024 + 19 Na4_2p_z Cl6_3p_y 2.84731 0 0 -1 0.00000 + 19 Na4_2p_z Cl6_3p_z 2.84731 0 0 -1 -0.00174 + 19 Na4_2p_z Cl6_3p_x 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3s 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3p_y 2.84731 0 0 -1 -0.00000 + 19 Na4_2p_x Cl6_3p_z 2.84731 0 0 -1 0.00000 + 19 Na4_2p_x Cl6_3p_x 2.84731 0 0 -1 -0.00007 + 20 Na4 Cl6 2.84731 0 0 0 0.02823 + 20 Na4_3s Cl6_3s 2.84731 0 0 0 0.00771 + 20 Na4_3s Cl6_3p_y 2.84731 0 0 0 -0.00000 + 20 Na4_3s Cl6_3p_z 2.84731 0 0 0 0.02263 + 20 Na4_3s Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3s 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3p_y 2.84731 0 0 0 -0.00007 + 20 Na4_2p_y Cl6_3p_z 2.84731 0 0 0 0.00000 + 20 Na4_2p_y Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_z Cl6_3s 2.84731 0 0 0 -0.00024 + 20 Na4_2p_z Cl6_3p_y 2.84731 0 0 0 0.00000 + 20 Na4_2p_z Cl6_3p_z 2.84731 0 0 0 -0.00174 + 20 Na4_2p_z Cl6_3p_x 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3s 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3p_y 2.84731 0 0 0 0.00000 + 20 Na4_2p_x Cl6_3p_z 2.84731 0 0 0 -0.00000 + 20 Na4_2p_x Cl6_3p_x 2.84731 0 0 0 -0.00007 + 21 Na4 Cl7 2.84731 -1 0 0 0.02823 + 21 Na4_3s Cl7_3s 2.84731 -1 0 0 0.00771 + 21 Na4_3s Cl7_3p_y 2.84731 -1 0 0 0.00000 + 21 Na4_3s Cl7_3p_z 2.84731 -1 0 0 0.00000 + 21 Na4_3s Cl7_3p_x 2.84731 -1 0 0 0.02264 + 21 Na4_2p_y Cl7_3s 2.84731 -1 0 0 0.00000 + 21 Na4_2p_y Cl7_3p_y 2.84731 -1 0 0 -0.00007 + 21 Na4_2p_y Cl7_3p_z 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_y Cl7_3p_x 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_z Cl7_3s 2.84731 -1 0 0 0.00000 + 21 Na4_2p_z Cl7_3p_y 2.84731 -1 0 0 -0.00000 + 21 Na4_2p_z Cl7_3p_z 2.84731 -1 0 0 -0.00007 + 21 Na4_2p_z Cl7_3p_x 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3s 2.84731 -1 0 0 -0.00024 + 21 Na4_2p_x Cl7_3p_y 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3p_z 2.84731 -1 0 0 0.00000 + 21 Na4_2p_x Cl7_3p_x 2.84731 -1 0 0 -0.00174 + 22 Na4 Cl7 2.84731 0 0 0 0.02823 + 22 Na4_3s Cl7_3s 2.84731 0 0 0 0.00771 + 22 Na4_3s Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_3s Cl7_3p_z 2.84731 0 0 0 0.00000 + 22 Na4_3s Cl7_3p_x 2.84731 0 0 0 0.02263 + 22 Na4_2p_y Cl7_3s 2.84731 0 0 0 -0.00000 + 22 Na4_2p_y Cl7_3p_y 2.84731 0 0 0 -0.00007 + 22 Na4_2p_y Cl7_3p_z 2.84731 0 0 0 -0.00000 + 22 Na4_2p_y Cl7_3p_x 2.84731 0 0 0 -0.00000 + 22 Na4_2p_z Cl7_3s 2.84731 0 0 0 -0.00000 + 22 Na4_2p_z Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_2p_z Cl7_3p_z 2.84731 0 0 0 -0.00007 + 22 Na4_2p_z Cl7_3p_x 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3s 2.84731 0 0 0 -0.00024 + 22 Na4_2p_x Cl7_3p_y 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3p_z 2.84731 0 0 0 0.00000 + 22 Na4_2p_x Cl7_3p_x 2.84731 0 0 0 -0.00174 + 23 Na4 Cl8 2.84731 0 -1 0 0.02823 + 23 Na4_3s Cl8_3s 2.84731 0 -1 0 0.00771 + 23 Na4_3s Cl8_3p_y 2.84731 0 -1 0 0.02263 + 23 Na4_3s Cl8_3p_z 2.84731 0 -1 0 -0.00000 + 23 Na4_3s Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_y Cl8_3s 2.84731 0 -1 0 -0.00024 + 23 Na4_2p_y Cl8_3p_y 2.84731 0 -1 0 -0.00174 + 23 Na4_2p_y Cl8_3p_z 2.84731 0 -1 0 0.00000 + 23 Na4_2p_y Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_z Cl8_3s 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_z Cl8_3p_y 2.84731 0 -1 0 0.00000 + 23 Na4_2p_z Cl8_3p_z 2.84731 0 -1 0 -0.00007 + 23 Na4_2p_z Cl8_3p_x 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3s 2.84731 0 -1 0 -0.00000 + 23 Na4_2p_x Cl8_3p_y 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3p_z 2.84731 0 -1 0 0.00000 + 23 Na4_2p_x Cl8_3p_x 2.84731 0 -1 0 -0.00007 + 24 Na4 Cl8 2.84731 0 0 0 0.02823 + 24 Na4_3s Cl8_3s 2.84731 0 0 0 0.00771 + 24 Na4_3s Cl8_3p_y 2.84731 0 0 0 0.02263 + 24 Na4_3s Cl8_3p_z 2.84731 0 0 0 -0.00000 + 24 Na4_3s Cl8_3p_x 2.84731 0 0 0 0.00000 + 24 Na4_2p_y Cl8_3s 2.84731 0 0 0 -0.00024 + 24 Na4_2p_y Cl8_3p_y 2.84731 0 0 0 -0.00174 + 24 Na4_2p_y Cl8_3p_z 2.84731 0 0 0 0.00000 + 24 Na4_2p_y Cl8_3p_x 2.84731 0 0 0 -0.00000 + 24 Na4_2p_z Cl8_3s 2.84731 0 0 0 0.00000 + 24 Na4_2p_z Cl8_3p_y 2.84731 0 0 0 -0.00000 + 24 Na4_2p_z Cl8_3p_z 2.84731 0 0 0 -0.00007 + 24 Na4_2p_z Cl8_3p_x 2.84731 0 0 0 0.00000 + 24 Na4_2p_x Cl8_3s 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_y 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_z 2.84731 0 0 0 -0.00000 + 24 Na4_2p_x Cl8_3p_x 2.84731 0 0 0 -0.00007 \ No newline at end of file diff --git a/tests/files/lobster/vasp_lobster_output_v51/IMOFELIST.lobster b/tests/files/lobster/vasp_lobster_output_v51/IMOFELIST.lobster new file mode 100755 index 00000000..3a8ffb3e --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/IMOFELIST.lobster @@ -0,0 +1,25 @@ +IMOFE matrix for molecule orbital basis +AOs in rows, MOs in columns +IMOFE matrix for molecule NaCl_1 on coordinates 0.50000 0.25000 0.50000 for spin 1 + NaCl_1_1a1 NaCl_1_1e NaCl_1_2e NaCl_1_2a1 NaCl_1_3a1 NaCl_1_3e NaCl_1_4e NaCl_1_4a1 + Energy (eV) -20.86623 -20.85616 -20.85616 -11.22262 -0.64779 -0.48878 -0.48878 5.84164 + Na1_3s 5.47057 -0.00010 -0.00000 -0.00000 -0.38136 -0.30581 -0.00000 -0.00000 0.09957 + Na1_2p_y -20.85602 -0.02042 -0.00000 -0.00000 0.00119 0.01835 0.00000 0.00000 0.00007 + Na1_2p_z -20.85602 -0.00000 -0.00026 -0.00002 0.00000 0.00000 0.00005 0.00023 0.00000 + Na1_2p_x -20.85602 -0.00000 -0.00002 -0.00026 0.00000 0.00000 0.00023 0.00005 0.00000 + Cl5_3s -11.02064 -0.00118 -0.00000 -0.00000 -0.37800 0.01602 0.00000 0.00000 0.05351 + Cl5_3p_y -0.48892 -0.01935 -0.00000 -0.00000 -0.00217 -0.30349 0.00000 0.00000 0.04613 + Cl5_3p_z -0.48892 -0.00000 -0.00026 -0.00002 -0.00000 -0.00000 0.00004 0.00023 0.00000 + Cl5_3p_x -0.48892 -0.00000 -0.00002 -0.00026 -0.00000 -0.00000 0.00023 0.00005 0.00000 + +IMOFE matrix for molecule Na2_2 on coordinates 0.25000 0.50000 0.25000 for spin 1 + Na2_2_1a1u Na2_2_1e1g Na2_2_2e1g Na2_2_1e1u Na2_2_2e1u Na2_2_1a1g Na2_2_2a1g Na2_2_2a1u + Energy (eV) -20.86256 -20.85887 -20.85740 -20.85463 -20.85316 -20.85272 4.89672 6.04766 + Na2_3s 5.47057 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 -0.10737 0.08221 + Na2_2p_y -20.85602 -0.00000 -0.00285 -0.00000 0.00000 0.00285 0.00000 0.00000 0.00000 + Na2_2p_z -20.85602 -0.00327 -0.00000 -0.00069 0.00069 0.00000 0.00165 0.00016 0.00011 + Na2_2p_x -20.85602 -0.00327 -0.00000 -0.00069 0.00069 0.00000 0.00165 0.00016 0.00011 + Na3_3s 5.47057 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 -0.10737 0.08221 + Na3_2p_y -20.85602 -0.00000 -0.00285 -0.00000 0.00000 0.00285 0.00000 0.00000 0.00000 + Na3_2p_z -20.85602 -0.00327 -0.00000 -0.00069 0.00069 0.00000 0.00165 0.00016 0.00011 + Na3_2p_x -20.85602 -0.00327 -0.00000 -0.00069 0.00069 0.00000 0.00165 0.00016 0.00011 diff --git a/tests/files/lobster/vasp_lobster_output_v51/INCAR b/tests/files/lobster/vasp_lobster_output_v51/INCAR new file mode 100755 index 00000000..52371b28 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/INCAR @@ -0,0 +1,31 @@ + NWRITE = 1 + LPETIM = F + PREC = Accurate + ISPIN = 1 + ENCUT = 500 + NPAR = 4 + ADDGRID = .TRUE. + NBANDS = 32 + + LWAVE = .TRUE. + EDIFF = 1E-08 + LREAL = .FALSE. + ALGO = Normal + + NELMIN = 4 + NELM = 200 + LCHARG = .FALSE. + + EDIFFG = 1E-06 + NSW = 0 + IBRION = 2 + ISIF = 3 + + ISYM = -1 + POTIM = 0.5 + + EMIN = 10.0 + EMAX = -10.0 + ISMEAR = -5 + SIGMA = 0.05 + diff --git a/tests/files/lobster/vasp_lobster_output_v51/KPOINTS b/tests/files/lobster/vasp_lobster_output_v51/KPOINTS new file mode 100755 index 00000000..db9347b3 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/KPOINTS @@ -0,0 +1,5 @@ +4x8x8 +0 +Monkhorst +5 5 5 +0 0 0 diff --git a/tests/files/lobster/vasp_lobster_output_v51/LCFO_Fragments.lobster b/tests/files/lobster/vasp_lobster_output_v51/LCFO_Fragments.lobster new file mode 100755 index 00000000..4479cb10 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/LCFO_Fragments.lobster @@ -0,0 +1,15 @@ +Molecule fragments used by LOBSTER +Atoms forming fragment 1 on 0.500 0.250 0.500 with point group Cuv +Na_1 0.500 0.000 0.500 +Cl_5 0.500 0.500 0.500 +Atoms forming fragment 2 on 0.250 0.500 0.250 with point group Duh +Na_2 0.000 0.500 0.500 +Na_3 0.500 0.500 0.000 +Atoms forming fragment 3 on 0.000 0.000 0.000 +Na_4 0.000 0.000 0.000 +Atoms forming fragment 4 on 0.000 0.000 0.500 +Cl_6 0.000 0.000 0.500 +Atoms forming fragment 5 on 0.500 0.000 0.000 +Cl_7 0.500 0.000 0.000 +Atoms forming fragment 6 on 0.000 0.500 0.000 +Cl_8 0.000 0.500 0.000 diff --git a/tests/files/lobster/vasp_lobster_output_v51/MOFECAR.lobster b/tests/files/lobster/vasp_lobster_output_v51/MOFECAR.lobster new file mode 100755 index 00000000..d382acaf --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/MOFECAR.lobster @@ -0,0 +1,161 @@ +ESCALE ; MOFE file generated by LOBSTER. Energy is shifted such that the Fermi level lies at 0 eV. + 148 1 11 -4.44444e+00 4.44444e+00 -8.92304e-01 +No.1:NaCl_1->Na1 +No.1:NaCl_1[1a1]->Na1[3s] +No.1:NaCl_1[1a1]->Na1[2p_y] +No.1:NaCl_1[1a1]->Na1[2p_z] +No.1:NaCl_1[1a1]->Na1[2p_x] +No.1:NaCl_1[1e]->Na1[3s] +No.1:NaCl_1[1e]->Na1[2p_y] +No.1:NaCl_1[1e]->Na1[2p_z] +No.1:NaCl_1[1e]->Na1[2p_x] +No.1:NaCl_1[2e]->Na1[3s] +No.1:NaCl_1[2e]->Na1[2p_y] +No.1:NaCl_1[2e]->Na1[2p_z] +No.1:NaCl_1[2e]->Na1[2p_x] +No.1:NaCl_1[2a1]->Na1[3s] +No.1:NaCl_1[2a1]->Na1[2p_y] +No.1:NaCl_1[2a1]->Na1[2p_z] +No.1:NaCl_1[2a1]->Na1[2p_x] +No.1:NaCl_1[3a1]->Na1[3s] +No.1:NaCl_1[3a1]->Na1[2p_y] +No.1:NaCl_1[3a1]->Na1[2p_z] +No.1:NaCl_1[3a1]->Na1[2p_x] +No.1:NaCl_1[3e]->Na1[3s] +No.1:NaCl_1[3e]->Na1[2p_y] +No.1:NaCl_1[3e]->Na1[2p_z] +No.1:NaCl_1[3e]->Na1[2p_x] +No.1:NaCl_1[4e]->Na1[3s] +No.1:NaCl_1[4e]->Na1[2p_y] +No.1:NaCl_1[4e]->Na1[2p_z] +No.1:NaCl_1[4e]->Na1[2p_x] +No.1:NaCl_1[4a1]->Na1[3s] +No.1:NaCl_1[4a1]->Na1[2p_y] +No.1:NaCl_1[4a1]->Na1[2p_z] +No.1:NaCl_1[4a1]->Na1[2p_x] +No.1:NaCl_1->Na1[3s] +No.1:NaCl_1->Na1[2p_y] +No.1:NaCl_1->Na1[2p_z] +No.1:NaCl_1->Na1[2p_x] +No.1:NaCl_1->Cl5 +No.1:NaCl_1[1a1]->Cl5[3s] +No.1:NaCl_1[1a1]->Cl5[3p_y] +No.1:NaCl_1[1a1]->Cl5[3p_z] +No.1:NaCl_1[1a1]->Cl5[3p_x] +No.1:NaCl_1[1e]->Cl5[3s] +No.1:NaCl_1[1e]->Cl5[3p_y] +No.1:NaCl_1[1e]->Cl5[3p_z] +No.1:NaCl_1[1e]->Cl5[3p_x] +No.1:NaCl_1[2e]->Cl5[3s] +No.1:NaCl_1[2e]->Cl5[3p_y] +No.1:NaCl_1[2e]->Cl5[3p_z] +No.1:NaCl_1[2e]->Cl5[3p_x] +No.1:NaCl_1[2a1]->Cl5[3s] +No.1:NaCl_1[2a1]->Cl5[3p_y] +No.1:NaCl_1[2a1]->Cl5[3p_z] +No.1:NaCl_1[2a1]->Cl5[3p_x] +No.1:NaCl_1[3a1]->Cl5[3s] +No.1:NaCl_1[3a1]->Cl5[3p_y] +No.1:NaCl_1[3a1]->Cl5[3p_z] +No.1:NaCl_1[3a1]->Cl5[3p_x] +No.1:NaCl_1[3e]->Cl5[3s] +No.1:NaCl_1[3e]->Cl5[3p_y] +No.1:NaCl_1[3e]->Cl5[3p_z] +No.1:NaCl_1[3e]->Cl5[3p_x] +No.1:NaCl_1[4e]->Cl5[3s] +No.1:NaCl_1[4e]->Cl5[3p_y] +No.1:NaCl_1[4e]->Cl5[3p_z] +No.1:NaCl_1[4e]->Cl5[3p_x] +No.1:NaCl_1[4a1]->Cl5[3s] +No.1:NaCl_1[4a1]->Cl5[3p_y] +No.1:NaCl_1[4a1]->Cl5[3p_z] +No.1:NaCl_1[4a1]->Cl5[3p_x] +No.1:NaCl_1->Cl5[3s] +No.1:NaCl_1->Cl5[3p_y] +No.1:NaCl_1->Cl5[3p_z] +No.1:NaCl_1->Cl5[3p_x] +No.2:Na2_2->Na2 +No.2:Na2_2[1a1u]->Na2[3s] +No.2:Na2_2[1a1u]->Na2[2p_y] +No.2:Na2_2[1a1u]->Na2[2p_z] +No.2:Na2_2[1a1u]->Na2[2p_x] +No.2:Na2_2[1e1g]->Na2[3s] +No.2:Na2_2[1e1g]->Na2[2p_y] +No.2:Na2_2[1e1g]->Na2[2p_z] +No.2:Na2_2[1e1g]->Na2[2p_x] +No.2:Na2_2[2e1g]->Na2[3s] +No.2:Na2_2[2e1g]->Na2[2p_y] +No.2:Na2_2[2e1g]->Na2[2p_z] +No.2:Na2_2[2e1g]->Na2[2p_x] +No.2:Na2_2[1e1u]->Na2[3s] +No.2:Na2_2[1e1u]->Na2[2p_y] +No.2:Na2_2[1e1u]->Na2[2p_z] +No.2:Na2_2[1e1u]->Na2[2p_x] +No.2:Na2_2[2e1u]->Na2[3s] +No.2:Na2_2[2e1u]->Na2[2p_y] +No.2:Na2_2[2e1u]->Na2[2p_z] +No.2:Na2_2[2e1u]->Na2[2p_x] +No.2:Na2_2[1a1g]->Na2[3s] +No.2:Na2_2[1a1g]->Na2[2p_y] +No.2:Na2_2[1a1g]->Na2[2p_z] +No.2:Na2_2[1a1g]->Na2[2p_x] +No.2:Na2_2[2a1g]->Na2[3s] +No.2:Na2_2[2a1g]->Na2[2p_y] +No.2:Na2_2[2a1g]->Na2[2p_z] +No.2:Na2_2[2a1g]->Na2[2p_x] +No.2:Na2_2[2a1u]->Na2[3s] 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Energy Energy + Parameter (Mulliken) (Loewdin) + 3.14 -21.73 -15.94 diff --git a/tests/files/lobster/vasp_lobster_output_v51/OSZICAR b/tests/files/lobster/vasp_lobster_output_v51/OSZICAR new file mode 100755 index 00000000..fc5d7515 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/OSZICAR @@ -0,0 +1,19 @@ + N E dE d eps ncg rms rms(c) +DAV: 1 0.602427679537E+03 0.60243E+03 -0.27071E+04 8216 0.176E+03 +DAV: 2 0.461621571473E+02 -0.55627E+03 -0.54970E+03 9600 0.461E+02 +DAV: 3 -0.250458786270E+02 -0.71208E+02 -0.70971E+02 9080 0.163E+02 +DAV: 4 -0.278467051172E+02 -0.28008E+01 -0.27962E+01 9664 0.342E+01 +DAV: 5 -0.279239977345E+02 -0.77293E-01 -0.77254E-01 10744 0.576E+00 0.430E+00 +DAV: 6 -0.271362351256E+02 0.78776E+00 -0.18299E+00 9928 0.575E+00 0.334E+00 +DAV: 7 -0.270853354886E+02 0.50900E-01 -0.42910E-01 10680 0.281E+00 0.216E+00 +DAV: 8 -0.271096402227E+02 -0.24305E-01 -0.40829E-02 9320 0.140E+00 0.348E-01 +DAV: 9 -0.271098171679E+02 -0.17695E-03 -0.13275E-03 10792 0.271E-01 0.161E-01 +DAV: 10 -0.271109506655E+02 -0.11335E-02 -0.21858E-03 9360 0.249E-01 0.601E-02 +DAV: 11 -0.271108981500E+02 0.52516E-04 -0.19039E-04 9776 0.701E-02 0.513E-03 +DAV: 12 -0.271108997516E+02 -0.16016E-05 -0.57017E-06 10976 0.151E-02 0.736E-03 +DAV: 13 -0.271109012640E+02 -0.15125E-05 -0.18386E-06 9088 0.671E-03 0.919E-04 +DAV: 14 -0.271109012401E+02 0.23975E-07 -0.37687E-08 7888 0.148E-03 0.446E-04 +DAV: 15 -0.271109012270E+02 0.13109E-07 -0.48612E-09 6224 0.564E-04 0.272E-04 +DAV: 16 -0.271109012573E+02 -0.30362E-07 -0.25114E-09 6096 0.442E-04 0.649E-05 +DAV: 17 -0.271109012532E+02 0.41318E-08 -0.55173E-10 5664 0.287E-04 + 1 F= -.27110901E+02 E0= -.27110901E+02 d E =0.000000E+00 diff --git a/tests/files/lobster/vasp_lobster_output_v51/OUTCAR b/tests/files/lobster/vasp_lobster_output_v51/OUTCAR new file mode 100755 index 00000000..233ed3ca --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/OUTCAR @@ -0,0 +1,6347 @@ + vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Apr 25 2017 15:45:40) complex + + executed on LinuxIFC date 2018.09.03 10:20:03 + running on 48 total cores + distrk: each k-point on 48 cores, 1 groups + distr: one band on NCORES_PER_BAND= 12 cores, 4 groups + + +-------------------------------------------------------------------------------------------------------- + + + INCAR: + POTCAR: PAW_PBE Na_pv 19Sep2006 + POTCAR: PAW_PBE Cl 06Sep2000 + POTCAR: PAW_PBE Na_pv 19Sep2006 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE Cl 06Sep2000 + local pseudopotential read in + partial core-charges read in + partial kinetic energy density read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + PAW_PBE Na_pv 19Sep2006 : + energy of atom 1 EATOM= -766.0439 + kinetic energy error for atom= 0.0021 (will be added to EATOM!!) + PAW_PBE Cl 06Sep2000 : + energy of atom 2 EATOM= -409.7259 + kinetic energy error for atom= 0.0030 (will be added to EATOM!!) + + + POSCAR: Achtung: Title of Simulation + positions in direct lattice + velocities in cartesian coordinates + exchange correlation table for LEXCH = 8 + RHO(1)= 0.500 N(1) = 2000 + RHO(2)= 100.500 N(2) = 4000 + + + +-------------------------------------------------------------------------------------------------------- + + + ion position nearest neighbor table + 1 0.500 0.000 0.500- + 2 0.000 0.500 0.500- + 3 0.500 0.500 0.000- + 4 0.000 0.000 0.000- + 5 0.500 0.500 0.500- + 6 0.000 0.000 0.500- + 7 0.500 0.000 0.000- + 8 0.000 0.500 0.000- + + +IMPORTANT INFORMATION: All symmetrisations will be switched off! +NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. + + + + KPOINTS: 4x8x8 + +Automatic generation of k-mesh. +Space group operators: + irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z + 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + + Subroutine IBZKPT returns following result: + =========================================== + + Found 125 irreducible k-points: + + Following reciprocal 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+-------------------------------------------------------------------------------------------------------- + + + + + Dimension of arrays: + k-points NKPTS = 125 k-points in BZ NKDIM = 125 number of bands NBANDS= 32 + number of dos NEDOS = 301 number of ions NIONS = 8 + non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 + total plane-waves NPLWV = 74088 + max r-space proj IRMAX = 1 max aug-charges IRDMAX= 92455 + dimension x,y,z NGX = 42 NGY = 42 NGZ = 42 + dimension x,y,z NGXF= 84 NGYF= 84 NGZF= 84 + support grid NGXF= 168 NGYF= 168 NGZF= 168 + ions per type = 4 4 + NGX,Y,Z is equivalent to a cutoff of 12.26, 12.26, 12.26 a.u. + NGXF,Y,Z is equivalent to a cutoff of 24.52, 24.52, 24.52 a.u. + + SYSTEM = LOBSTER + POSCAR = Achtung: Title of Simulation + + Startparameter for this run: + NWRITE = 1 write-flag & timer + PREC = accura normal or accurate (medium, high low for compatibility) + ISTART = 0 job : 0-new 1-cont 2-samecut + ICHARG = 2 charge: 1-file 2-atom 10-const + ISPIN = 1 spin polarized calculation? + LNONCOLLINEAR = F non collinear calculations + LSORBIT = F spin-orbit coupling + INIWAV = 1 electr: 0-lowe 1-rand 2-diag + LASPH = F aspherical Exc in radial PAW + METAGGA= F non-selfconsistent MetaGGA calc. + + Electronic Relaxation 1 + ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 10.38 10.38 10.38*2*pi/ulx,y,z + ENINI = 500.0 initial cutoff + ENAUG = 368.1 eV augmentation charge cutoff + NELM = 200; NELMIN= 4; NELMDL= -5 # of ELM steps + EDIFF = 0.1E-07 stopping-criterion for ELM + LREAL = F real-space projection + NLSPLINE = F spline interpolate recip. space projectors + LCOMPAT= F compatible to vasp.4.4 + GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 + LMAXPAW = -100 max onsite density + LMAXMIX = 2 max onsite mixed and CHGCAR + VOSKOWN= 0 Vosko Wilk Nusair interpolation + ROPT = 0.00000 0.00000 + Ionic relaxation + EDIFFG = 0.1E-05 stopping-criterion for IOM + NSW = 0 number of steps for IOM + NBLOCK = 1; KBLOCK = 1 inner block; outer block + IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG + NFREE = 1 steps in history (QN), initial steepest desc. (CG) + ISIF = 3 stress and relaxation + IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb + ISYM = -1 0-nonsym 1-usesym 2-fastsym + LCORR = T Harris-Foulkes like correction to forces + + POTIM = 0.5000 time-step for ionic-motion + TEIN = 0.0 initial temperature + TEBEG = 0.0; TEEND = 0.0 temperature during run + SMASS = -3.00 Nose mass-parameter (am) + estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.741E-27a.u. + SCALEE = 1.0000 scale energy and forces + NPACO = 256; APACO = 16.0 distance and # of slots for P.C. + PSTRESS= 0.0 pullay stress + + Mass of Ions in am + POMASS = 22.99 35.45 + Ionic Valenz + ZVAL = 7.00 7.00 + Atomic Wigner-Seitz radii + RWIGS = -1.00 -1.00 + virtual crystal weights + VCA = 1.00 1.00 + NELECT = 56.0000 total number of electrons + NUPDOWN= -1.0000 fix difference up-down + + DOS related values: + EMIN = 10.00; EMAX =-10.00 energy-range for DOS + EFERMI = 0.00 + ISMEAR = -5; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus + + Electronic relaxation 2 (details) + IALGO = 38 algorithm + LDIAG = T sub-space diagonalisation (order eigenvalues) + LSUBROT= F optimize rotation matrix (better conditioning) + TURBO = 0 0=normal 1=particle mesh + IRESTART = 0 0=no restart 2=restart with 2 vectors + NREBOOT = 0 no. of reboots + NMIN = 0 reboot dimension + EREF = 0.00 reference energy to select bands + IMIX = 4 mixing-type and parameters + AMIX = 0.40; BMIX = 1.00 + AMIX_MAG = 1.60; BMIX_MAG = 1.00 + AMIN = 0.10 + WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 + + Intra band minimization: + WEIMIN = 0.0000 energy-eigenvalue tresh-hold + EBREAK = 0.78E-10 absolut break condition + DEPER = 0.30 relativ break condition + + TIME = 0.40 timestep for ELM + + volume/ion in A,a.u. = 23.08 155.78 + Fermi-wavevector in a.u.,A,eV,Ry = 1.099864 2.078442 16.458983 1.209701 + Thomas-Fermi vector in A = 2.236266 + + Write flags + LWAVE = T write WAVECAR + LDOWNSAMPLE = F k-point downsampling of WAVECAR + LCHARG = F write CHGCAR + LVTOT = F write LOCPOT, total local potential + LVHAR = F write LOCPOT, Hartree potential only + LELF = F write electronic localiz. function (ELF) + LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes + + + Dipole corrections + LMONO = F monopole corrections only (constant potential shift) + LDIPOL = F correct potential (dipole corrections) + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + EPSILON= 1.0000000 bulk dielectric constant + + Exchange correlation treatment: + GGA = -- GGA type + LEXCH = 8 internal setting for exchange type + VOSKOWN= 0 Vosko Wilk Nusair interpolation + LHFCALC = F Hartree Fock is set to + LHFONE = F Hartree Fock one center treatment + AEXX = 0.0000 exact exchange contribution + + Linear response parameters + LEPSILON= F determine dielectric tensor + LRPA = F only Hartree local field effects (RPA) + LNABLA = F use nabla operator in PAW spheres + LVEL = F velocity operator in full k-point grid + LINTERFAST= F fast interpolation + KINTER = 0 interpolate to denser k-point grid + CSHIFT =0.1000 complex shift for real part using Kramers Kronig + OMEGAMAX= -1.0 maximum frequency + DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate + RTIME = -0.100 relaxation time in fs + (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) + DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time + + Orbital magnetization related: + ORBITALMAG= F switch on orbital magnetization + LCHIMAG = F perturbation theory with respect to B field + DQ = 0.001000 dq finite difference perturbation B field + LLRAUG = F two centre corrections for induced B field + + + +-------------------------------------------------------------------------------------------------------- + + + Static calculation + charge density and potential will be updated during run + non-spin polarized calculation + Variant of blocked Davidson + Davidson routine will perform the subspace rotation + perform sub-space diagonalisation + after 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waves: 4697 + k-point 83 : 0.4000 0.2000-0.4000 plane waves: 4677 + k-point 84 : -0.4000 0.2000-0.4000 plane waves: 4677 + k-point 85 : -0.2000 0.2000-0.4000 plane waves: 4697 + k-point 86 : 0.0000 0.4000-0.4000 plane waves: 4686 + k-point 87 : 0.2000 0.4000-0.4000 plane waves: 4677 + k-point 88 : 0.4000 0.4000-0.4000 plane waves: 4683 + k-point 89 : -0.4000 0.4000-0.4000 plane waves: 4683 + k-point 90 : -0.2000 0.4000-0.4000 plane waves: 4677 + k-point 91 : 0.0000-0.4000-0.4000 plane waves: 4686 + k-point 92 : 0.2000-0.4000-0.4000 plane waves: 4677 + k-point 93 : 0.4000-0.4000-0.4000 plane waves: 4683 + k-point 94 : -0.4000-0.4000-0.4000 plane waves: 4683 + k-point 95 : -0.2000-0.4000-0.4000 plane waves: 4677 + k-point 96 : 0.0000-0.2000-0.4000 plane waves: 4696 + k-point 97 : 0.2000-0.2000-0.4000 plane waves: 4697 + k-point 98 : 0.4000-0.2000-0.4000 plane waves: 4677 + k-point 99 : -0.4000-0.2000-0.4000 plane waves: 4677 + k-point ** : -0.2000-0.2000-0.4000 plane waves: 4697 + k-point ** : 0.0000 0.0000-0.2000 plane waves: 4701 + k-point ** : 0.2000 0.0000-0.2000 plane waves: 4673 + k-point ** : 0.4000 0.0000-0.2000 plane waves: 4696 + k-point ** : -0.4000 0.0000-0.2000 plane waves: 4696 + k-point ** : -0.2000 0.0000-0.2000 plane waves: 4673 + k-point ** : 0.0000 0.2000-0.2000 plane waves: 4673 + k-point ** : 0.2000 0.2000-0.2000 plane waves: 4701 + k-point ** : 0.4000 0.2000-0.2000 plane waves: 4697 + k-point ** : -0.4000 0.2000-0.2000 plane waves: 4697 + k-point ** : -0.2000 0.2000-0.2000 plane waves: 4701 + k-point ** : 0.0000 0.4000-0.2000 plane waves: 4696 + k-point ** : 0.2000 0.4000-0.2000 plane waves: 4697 + k-point ** : 0.4000 0.4000-0.2000 plane waves: 4677 + k-point ** : -0.4000 0.4000-0.2000 plane waves: 4677 + k-point ** : -0.2000 0.4000-0.2000 plane waves: 4697 + k-point ** : 0.0000-0.4000-0.2000 plane waves: 4696 + k-point ** : 0.2000-0.4000-0.2000 plane waves: 4697 + k-point ** : 0.4000-0.4000-0.2000 plane waves: 4677 + k-point ** : -0.4000-0.4000-0.2000 plane waves: 4677 + k-point ** : -0.2000-0.4000-0.2000 plane waves: 4697 + k-point ** : 0.0000-0.2000-0.2000 plane waves: 4673 + k-point ** : 0.2000-0.2000-0.2000 plane waves: 4701 + k-point ** : 0.4000-0.2000-0.2000 plane waves: 4697 + k-point ** : -0.4000-0.2000-0.2000 plane waves: 4697 + k-point ** : -0.2000-0.2000-0.2000 plane waves: 4701 + + maximum and minimum number of plane-waves per node : 412 367 + + maximum number of plane-waves: 4701 + maximum index in each direction: + IXMAX= 10 IYMAX= 10 IZMAX= 10 + IXMIN= -10 IYMIN= -10 IZMIN= -10 + + + parallel 3D FFT for wavefunctions: + minimum data exchange during FFTs selected (reduces bandwidth) + parallel 3D FFT for charge: + minimum data exchange during FFTs selected (reduces bandwidth) + + + total amount of memory used by VASP MPI-rank0 46548. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 6580. kBytes + fftplans : 2221. kBytes + grid : 1088. kBytes + one-center: 3. kBytes + wavefun : 6656. kBytes + + INWAV: cpu time 0.0000: real time 0.0000 + Broyden mixing: mesh for mixing (old mesh) + NGX = 21 NGY = 21 NGZ = 21 + (NGX = 84 NGY = 84 NGZ = 84) + gives a total of 9261 points + + initial charge density was supplied: + charge density of overlapping atoms calculated + number of electron 56.0000000 magnetization + keeping initial charge density in first step + + +-------------------------------------------------------------------------------------------------------- + + + Maximum index for augmentation-charges 3026 (set IRDMAX) + + +-------------------------------------------------------------------------------------------------------- + + + First call to EWALD: gamma= 0.311 + Maximum number of real-space cells 3x 3x 3 + Maximum number of reciprocal cells 3x 3x 3 + + FEWALD: cpu time 0.0022: real time 0.0022 + + +--------------------------------------- Iteration 1( 1) --------------------------------------- + + + POTLOK: cpu time 0.0364: real time 0.0839 + SETDIJ: cpu time 0.0279: real time 0.0279 + EDDAV: cpu time 4.2980: real time 4.3201 + BZINTS: Fermi energy: 18.168557; 56.000000 electrons + Band energy: -52.475711; BLOECHL correction: -0.301343 + DOS: cpu time 0.0500: real time 0.0501 + -------------------------------------------- + LOOP: cpu time 4.4124: real time 4.4820 + + eigenvalue-minimisations : 8216 + total energy-change (2. order) : 0.6024277E+03 (-0.2707123E+04) + number of electron 56.0000000 magnetization + augmentation part 56.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1149.38059566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 178.97156158 + PAW double counting = 3310.49366381 -3665.24001416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -52.47571107 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 602.42767954 eV + + energy without entropy = 602.42767954 energy(sigma->0) = 602.42767954 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 2) --------------------------------------- + + + EDDAV: cpu time 4.7113: real time 4.7121 + BZINTS: Fermi energy: 6.339645; 56.000000 electrons + Band energy:-608.741233; BLOECHL correction: -0.132879 + DOS: cpu time 0.0459: real time 0.0459 + -------------------------------------------- + LOOP: cpu time 4.7573: real time 4.7581 + + eigenvalue-minimisations : 9600 + total energy-change (2. order) :-0.5562655E+03 (-0.5496953E+03) + number of electron 56.0000000 magnetization + augmentation part 56.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1149.38059566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 178.97156158 + PAW double counting = 3310.49366381 -3665.24001416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -608.74123346 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = 46.16215715 eV + + energy without entropy = 46.16215715 energy(sigma->0) = 46.16215715 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 3) --------------------------------------- + + + EDDAV: cpu time 4.5809: real time 4.5811 + BZINTS: Fermi energy: -0.986737; 56.000000 electrons + Band energy:-679.949269; BLOECHL correction: 0.000000 + DOS: cpu time 0.0136: real time 0.0136 + -------------------------------------------- + LOOP: cpu time 4.5945: real time 4.5947 + + eigenvalue-minimisations : 9080 + total energy-change (2. order) :-0.7120804E+02 (-0.7097128E+02) + number of electron 56.0000000 magnetization + augmentation part 56.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1149.38059566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 178.97156158 + PAW double counting = 3310.49366381 -3665.24001416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -679.94926923 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -25.04587863 eV + + energy without entropy = -25.04587863 energy(sigma->0) = -25.04587863 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 4) --------------------------------------- + + + EDDAV: cpu time 4.7351: real time 4.7352 + BZINTS: Fermi energy: -1.874356; 56.000000 electrons + Band energy:-682.750096; BLOECHL correction: 0.000000 + DOS: cpu time 0.0091: real time 0.0091 + -------------------------------------------- + LOOP: cpu time 4.7442: real time 4.7443 + + eigenvalue-minimisations : 9664 + total energy-change (2. order) :-0.2800826E+01 (-0.2796227E+01) + number of electron 56.0000000 magnetization + augmentation part 56.0000000 magnetization + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1149.38059566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 178.97156158 + PAW double counting = 3310.49366381 -3665.24001416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -682.75009572 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.84670512 eV + + energy without entropy = -27.84670512 energy(sigma->0) = -27.84670512 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 5) --------------------------------------- + + + EDDAV: cpu time 5.1130: real time 5.1132 + BZINTS: Fermi energy: -1.862850; 56.000000 electrons + Band energy:-682.827388; BLOECHL correction: 0.000000 + DOS: cpu time 0.0090: real time 0.0090 + CHARGE: cpu time 0.2292: real time 0.2316 + MIXING: cpu time 0.0014: real time 0.0014 + -------------------------------------------- + LOOP: cpu time 5.3527: real time 5.3553 + + eigenvalue-minimisations : 10744 + total energy-change (2. order) :-0.7729262E-01 (-0.7725365E-01) + number of electron 56.0000003 magnetization + augmentation part 13.9820582 magnetization + + Broyden mixing: + rms(total) = 0.43002E+00 rms(broyden)= 0.43000E+00 + rms(prec ) = 0.93812E+00 + weight for this iteration 100.00 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1149.38059566 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 178.97156158 + PAW double counting = 3310.49366381 -3665.24001416 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -682.82738834 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.92399773 eV + + energy without entropy = -27.92399773 energy(sigma->0) = -27.92399773 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 6) --------------------------------------- + + + POTLOK: cpu time 0.0299: real time 0.0318 + SETDIJ: cpu time 0.0277: real time 0.0276 + EDDAV: cpu time 4.9790: real time 4.9793 + BZINTS: Fermi energy: -1.245402; 56.000000 electrons + Band energy:-671.836195; BLOECHL correction: 0.000000 + DOS: cpu time 0.0092: real time 0.0092 + CHARGE: cpu time 0.2587: real time 0.2587 + MIXING: cpu time 0.0013: real time 0.0044 + -------------------------------------------- + LOOP: cpu time 5.3057: real time 5.3112 + + eigenvalue-minimisations : 9928 + total energy-change (2. order) : 0.7877626E+00 (-0.1829863E+00) + number of electron 56.0000003 magnetization + augmentation part 14.0854623 magnetization + + Broyden mixing: + rms(total) = 0.33368E+00 rms(broyden)= 0.33368E+00 + rms(prec ) = 0.48034E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 0.9472 + 0.9472 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1161.26041386 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 180.41609727 + PAW double counting = 3426.43485672 -3780.94935578 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -671.83619451 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.13623513 eV + + energy without entropy = -27.13623513 energy(sigma->0) = -27.13623513 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 7) --------------------------------------- + + + POTLOK: cpu time 0.0284: real time 0.0297 + SETDIJ: cpu time 0.0275: real time 0.0275 + EDDAV: cpu time 5.1089: real time 5.1093 + BZINTS: Fermi energy: -0.947211; 56.000000 electrons + Band energy:-667.501088; BLOECHL correction: 0.000000 + DOS: cpu time 0.0077: real time 0.0077 + CHARGE: cpu time 0.2406: real time 0.2407 + MIXING: cpu time 0.0010: real time 0.0010 + -------------------------------------------- + LOOP: cpu time 5.4140: real time 5.4157 + + eigenvalue-minimisations : 10680 + total energy-change (2. order) : 0.5089964E-01 (-0.4290964E-01) + number of electron 56.0000003 magnetization + augmentation part 14.1345074 magnetization + + Broyden mixing: + rms(total) = 0.21624E+00 rms(broyden)= 0.21624E+00 + rms(prec ) = 0.25361E+00 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9737 + 1.4670 2.4803 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1165.96753633 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.26429147 + PAW double counting = 3594.60597486 -3949.54575280 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -667.50108773 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.08533549 eV + + energy without entropy = -27.08533549 energy(sigma->0) = -27.08533549 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 8) --------------------------------------- + + + POTLOK: cpu time 0.0302: real time 0.0303 + SETDIJ: cpu time 0.0266: real time 0.0266 + EDDAV: cpu time 4.6437: real time 4.6440 + BZINTS: Fermi energy: -0.919295; 56.000000 electrons + Band energy:-668.442259; BLOECHL correction: 0.000000 + DOS: cpu time 0.0110: real time 0.0112 + CHARGE: cpu time 0.2241: real time 0.2241 + MIXING: cpu time 0.0011: real time 0.0011 + -------------------------------------------- + LOOP: cpu time 4.9366: real time 4.9373 + + eigenvalue-minimisations : 9320 + total energy-change (2. order) :-0.2430473E-01 (-0.4082930E-02) + number of electron 56.0000003 magnetization + augmentation part 14.1310341 magnetization + + Broyden mixing: + rms(total) = 0.34755E-01 rms(broyden)= 0.34755E-01 + rms(prec ) = 0.40557E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.5720 + 2.3166 1.0220 1.3774 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1164.59361497 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.59147777 + PAW double counting = 3782.41327673 -4138.13729532 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -668.44225948 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.10964022 eV + + energy without entropy = -27.10964022 energy(sigma->0) = -27.10964022 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 9) --------------------------------------- + + + POTLOK: cpu time 0.0263: real time 0.0263 + SETDIJ: cpu time 0.0270: real time 0.0270 + EDDAV: cpu time 5.1824: real time 5.1826 + BZINTS: Fermi energy: -0.863810; 56.000000 electrons + Band energy:-668.223763; BLOECHL correction: 0.000000 + DOS: cpu time 0.0091: real time 0.0091 + CHARGE: cpu time 0.2320: real time 0.2320 + MIXING: cpu time 0.0009: real time 0.0009 + -------------------------------------------- + LOOP: cpu time 5.4777: real time 5.4779 + + eigenvalue-minimisations : 10792 + total energy-change (2. order) :-0.1769452E-03 (-0.1327523E-03) + number of electron 56.0000003 magnetization + augmentation part 14.1342004 magnetization + + Broyden mixing: + rms(total) = 0.16100E-01 rms(broyden)= 0.16100E-01 + rms(prec ) = 0.20420E-01 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.9677 + 1.0233 1.4035 2.9721 2.4720 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1164.88617630 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.61876858 + PAW double counting = 3767.14770802 -4122.82512982 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -668.22376269 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.10981717 eV + + energy without entropy = -27.10981717 energy(sigma->0) = -27.10981717 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 10) --------------------------------------- + + + POTLOK: cpu time 0.0294: real time 0.0294 + SETDIJ: cpu time 0.0269: real time 0.0270 + EDDAV: cpu time 4.6763: real time 4.6765 + BZINTS: Fermi energy: -0.872830; 56.000000 electrons + Band energy:-668.169392; BLOECHL correction: 0.000000 + DOS: cpu time 0.0077: real time 0.0077 + CHARGE: cpu time 0.2138: real time 0.2138 + MIXING: cpu time 0.0018: real time 0.0018 + -------------------------------------------- + LOOP: cpu time 4.9559: real time 4.9561 + + eigenvalue-minimisations : 9360 + total energy-change (2. order) :-0.1133498E-02 (-0.2185792E-03) + number of electron 56.0000003 magnetization + augmentation part 14.1365584 magnetization + + Broyden mixing: + rms(total) = 0.60098E-02 rms(broyden)= 0.60098E-02 + rms(prec ) = 0.81987E-02 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7608 + 2.9771 2.4530 1.1975 1.1975 0.9789 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1164.92124075 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.65801745 + PAW double counting = 3747.52341365 -4103.26052371 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -668.16939235 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.11095067 eV + + energy without entropy = -27.11095067 energy(sigma->0) = -27.11095067 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 11) --------------------------------------- + + + POTLOK: cpu time 0.0288: real time 0.0288 + SETDIJ: cpu time 0.0261: real time 0.0261 + EDDAV: cpu time 4.8937: real time 4.8979 + BZINTS: Fermi energy: -0.843816; 56.000000 electrons + Band energy:-668.285925; BLOECHL correction: 0.000000 + DOS: cpu time 0.0091: real time 0.0092 + CHARGE: cpu time 0.2451: real time 0.2451 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 5.2045: real time 5.2088 + + eigenvalue-minimisations : 9776 + total energy-change (2. order) : 0.5251553E-04 (-0.1903934E-04) + number of electron 56.0000003 magnetization + augmentation part 14.1354534 magnetization + + Broyden mixing: + rms(total) = 0.51342E-03 rms(broyden)= 0.51335E-03 + rms(prec ) = 0.62867E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.7023 + 2.9388 2.3597 1.3886 1.3886 1.0691 1.0691 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1164.78022375 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.64673491 + PAW double counting = 3749.83561855 -4105.58587757 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -668.28592532 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.11089815 eV + + energy without entropy = -27.11089815 energy(sigma->0) = -27.11089815 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 12) --------------------------------------- + + + POTLOK: cpu time 0.0305: real time 0.0318 + SETDIJ: cpu time 0.0275: real time 0.0275 + EDDAV: cpu time 5.3098: real time 5.3101 + BZINTS: Fermi energy: -0.881054; 56.000000 electrons + Band energy:-668.282391; BLOECHL correction: 0.000000 + DOS: cpu time 0.0091: real time 0.0091 + CHARGE: cpu time 0.2526: real time 0.2527 + MIXING: cpu time 0.0016: real time 0.0016 + -------------------------------------------- + LOOP: cpu time 5.6312: real time 5.6329 + + eigenvalue-minimisations : 10976 + total energy-change (2. order) :-0.1601559E-05 (-0.5701736E-06) + number of electron 56.0000003 magnetization + augmentation part 14.1352860 magnetization + + Broyden mixing: + rms(total) = 0.73563E-03 rms(broyden)= 0.73563E-03 + rms(prec ) = 0.84075E-03 + weight for this iteration 100.00 + + eigenvalues of (default mixing * dielectric matrix) + average eigenvalue GAMMA= 1.8000 + 2.9308 2.9308 2.4737 1.1763 1.1763 1.0804 0.8314 + + Free energy of the ion-electron system (eV) + --------------------------------------------------- + alpha Z PSCENC = 89.43110960 + Ewald energy TEWEN = -2812.43111888 + -Hartree energ DENC = -1164.78327760 + -exchange EXHF = 0.00000000 + -V(xc)+E(xc) XCENC = 181.64627078 + PAW double counting = 3750.64599913 -4106.39627615 + entropy T*S EENTRO = 0.00000000 + eigenvalues EBANDS = -668.28239094 + atomic energy EATOM = 4703.05878431 + Solvation Ediel_sol = 0.00000000 + --------------------------------------------------- + free energy TOTEN = -27.11089975 eV + + energy without entropy = -27.11089975 energy(sigma->0) = -27.11089975 + + +-------------------------------------------------------------------------------------------------------- + + + + +--------------------------------------- Iteration 1( 13) --------------------------------------- + + + POTLOK: cpu time 0.0292: real time 0.0305 + SETDIJ: cpu time 0.0270: real time 0.0270 + EDDAV: cpu time 4.7602: real time 4.7654 + BZINTS: Fermi energy: -0.874164; 56.000000 electrons + Band energy:-668.271179; BLOECHL correction: 0.000000 + DOS: cpu time 0.0109: real time 0.0109 + CHARGE: cpu time 0.2451: real time 0.2451 + MIXING: cpu time 0.0015: real time 0.0015 + -------------------------------------------- + LOOP: cpu time 5.0739: real time 5.0805 + + eigenvalue-minimisations : 9088 + total energy-change (2. order) 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POSITION TOTAL-FORCE (eV/Angst) + ----------------------------------------------------------------------------------- + 2.84731 0.00000 2.84731 -0.000000 -0.000000 0.000000 + 0.00000 2.84731 2.84731 -0.000000 -0.000000 0.000000 + 2.84731 2.84731 0.00000 -0.000000 -0.000000 0.000000 + 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 + 2.84731 2.84731 2.84731 -0.000000 -0.000001 0.000001 + 0.00000 0.00000 2.84731 0.000002 0.000001 -0.000001 + 2.84731 0.00000 0.00000 -0.000000 0.000000 -0.000000 + 0.00000 2.84731 0.00000 -0.000000 0.000000 0.000000 + ----------------------------------------------------------------------------------- + total drift: 0.000002 0.000002 -0.000001 + + +-------------------------------------------------------------------------------------------------------- + + + + FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) + --------------------------------------------------- + free energy TOTEN = -27.11090125 eV + + energy without entropy= -27.11090125 energy(sigma->0) = -27.11090125 + + + +-------------------------------------------------------------------------------------------------------- + + + POTLOK: cpu time 0.0496: real time 0.0496 + + +-------------------------------------------------------------------------------------------------------- + + + writing wavefunctions + LOOP+: cpu time 87.5508: real time 88.0840 + 4ORBIT: cpu time 0.0000: real time 0.0000 + BZINTS: Fermi energy: -0.892304; 56.000000 electrons + Band energy:-668.270637; BLOECHL correction: 0.000000 + + total amount of memory used by VASP MPI-rank0 46548. kBytes +======================================================================= + + base : 30000. kBytes + nonl-proj : 6580. kBytes + fftplans : 2221. kBytes + grid : 1088. kBytes + one-center: 3. kBytes + wavefun : 6656. kBytes + + + + General timing and accounting informations for this job: + ======================================================== + + Total CPU time used (sec): 92.855 + User time (sec): 91.956 + System time (sec): 0.898 + Elapsed time (sec): 93.923 + + Maximum memory used (kb): 109548. + Average memory used (kb): 0. + + Minor page faults: 124825 + Major page faults: 32 + Voluntary context switches: 3008 diff --git a/tests/files/lobster/vasp_lobster_output_v51/PCDAT b/tests/files/lobster/vasp_lobster_output_v51/PCDAT new file mode 100755 index 00000000..99fdb977 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/PCDAT @@ -0,0 +1,11 @@ + 1 8 1 0 0.2308370E+02 0.1000000E-03 + CAR + LOBSTER + 0 0 0 + 1 1 + 256 256 256 + 256 + 0.1000000E-09 + 0.6250000E-11 + 0 + 0.5000000E-15 0.5694625E-09 0.5694625E-09 0.5694625E-09 diff --git a/tests/files/lobster/vasp_lobster_output_v51/POLARIZATION.lobster b/tests/files/lobster/vasp_lobster_output_v51/POLARIZATION.lobster new file mode 100755 index 00000000..cce3829e --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/POLARIZATION.lobster @@ -0,0 +1,9 @@ +Polarization file from LOBSTER. +Units are μC/cm2 + + Rel. Mulliken pol. vector Rel. Loewdin pol. vector + x 0.00 0.00 + y 0.00 0.00 + z 0.00 0.00 +abs 0.00 0.00 + unit: μC/cm2 unit: μC/cm2 diff --git a/tests/files/lobster/vasp_lobster_output_v51/POSCAR b/tests/files/lobster/vasp_lobster_output_v51/POSCAR new file mode 100755 index 00000000..30485ae3 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/POSCAR @@ -0,0 +1,25 @@ +Achtung: Title of Simulation + 1.00000000000000 + 5.6946250825713518 0.0000000000000000 0.0000000000000000 + 0.0000000000000000 5.6946250825713518 0.0000000000000000 + -0.0000000000000000 -0.0000000000000000 5.6946250825713518 + Na Cl + 4 4 +Direct + 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 0.5000000000000000 0.5000000000000000 -0.0000000000000000 + -0.0000000000000000 0.0000000000000000 -0.0000000000000000 + 0.5000000000000000 0.5000000000000000 0.5000000000000000 + -0.0000000000000000 -0.0000000000000000 0.5000000000000000 + 0.5000000000000000 0.0000000000000000 0.0000000000000000 + -0.0000000000000000 0.5000000000000000 0.0000000000000000 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/tests/files/lobster/vasp_lobster_output_v51/POSCAR.lobster.vasp b/tests/files/lobster/vasp_lobster_output_v51/POSCAR.lobster.vasp new file mode 100755 index 00000000..31be75cf --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/POSCAR.lobster.vasp @@ -0,0 +1,16 @@ +Na4Cl4 +1.0 + 5.6946251 0.0000000 0.0000000 + 0.0000000 5.6946251 0.0000000 + 0.0000000 0.0000000 5.6946251 + Na Cl + 4 4 +Direct + 0.5000000 0.0000000 0.5000000 + 0.0000000 0.5000000 0.5000000 + 0.5000000 0.5000000 0.0000000 + 0.0000000 0.0000000 0.0000000 + 0.5000000 0.5000000 0.5000000 + 0.0000000 0.0000000 0.5000000 + 0.5000000 0.0000000 0.0000000 + 0.0000000 0.5000000 0.0000000 diff --git a/tests/files/lobster/vasp_lobster_output_v51/POTCAR b/tests/files/lobster/vasp_lobster_output_v51/POTCAR new file mode 100755 index 00000000..957a1d97 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/POTCAR @@ -0,0 +1,2 @@ +Na_pv +Cl diff --git a/tests/files/lobster/vasp_lobster_output_v51/PROCAR b/tests/files/lobster/vasp_lobster_output_v51/PROCAR new file mode 100644 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/REPORT b/tests/files/lobster/vasp_lobster_output_v51/REPORT new file mode 100755 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/SitePotentials.lobster b/tests/files/lobster/vasp_lobster_output_v51/SitePotentials.lobster new file mode 100755 index 00000000..4b0069c8 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/SitePotentials.lobster @@ -0,0 +1,15 @@ +Electrostatic site potentials (in V) using Ewald splitting parameter 3.14 +This first parameter is a default value that was determined by LOBSTER + + atom# atom Potential Potential + (Mulliken) (Loewdin) + 1 Na -6.93 -5.93 + 2 Na -6.93 -5.93 + 3 Na -6.93 -5.93 + 4 Na -6.93 -5.93 + 5 Cl 6.93 5.93 + 6 Cl 6.93 5.93 + 7 Cl 6.93 5.93 + 8 Cl 6.93 5.93 + +Madelung Energy (eV) -21.73 -15.94 diff --git a/tests/files/lobster/vasp_lobster_output_v51/WAVECAR b/tests/files/lobster/vasp_lobster_output_v51/WAVECAR new file mode 100644 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/XDATCAR b/tests/files/lobster/vasp_lobster_output_v51/XDATCAR new file mode 100755 index 00000000..120b912c --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/XDATCAR @@ -0,0 +1,16 @@ +LOBSTER + 1 + 5.694625 0.000000 0.000000 + 0.000000 5.694625 0.000000 + 0.000000 0.000000 5.694625 + Na Cl + 4 4 +Direct configuration= 1 + 0.50000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.00000000 diff --git a/tests/files/lobster/vasp_lobster_output_v51/custodian.json b/tests/files/lobster/vasp_lobster_output_v51/custodian.json new file mode 100644 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/lobster.out b/tests/files/lobster/vasp_lobster_output_v51/lobster.out new file mode 100755 index 00000000..324380f5 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/lobster.out @@ -0,0 +1,65 @@ +LOBSTER v5.1.1 (g++ 9.3.0) +Copyright (C) 2024 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen. +All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, M. Pauls, L. Sann, D. Schnieders, A. L. Tchougreeff, and R. Dronskowski +starting on host VDI0120.zit.bam.de on 2024-09-30 at 10:54:36 CEST using 8 threads +detecting used PAW program... VASP +initializing PW system... +initializing Augmentations... +recommended basis functions: +Cl 3p 3s +Na 2p 3s +initializing LCAO system... +setting up local basis functions... +Cl (bunge) 3s 3p_y 3p_z 3p_x +Na (bunge) 3s 2p_y 2p_z 2p_x +setting up CO interactions... found 48 interactions. +projecting... +calculating overlaps... +post-processing projection... +abs. charge spilling: 0.30% + +NOTE: The spilling is a measure for the relocation, *not* the absence of electrons. +number of electrons recovered by projection: 56.0000 of 56 + +calculating pDOS... +writing DOSCAR.lobster... +writing COOPCAR.lobster... +Writing ICOOPLIST.lobster +calculating pCOHPs... +writing COHPCAR.lobster... +Writing ICOHPLIST.lobster +writing COBICAR.lobster... +Writing ICOBILIST.lobster +writing CHARGE.lobster and GROSSPOP.lobster... +writing polarization to POLARIZATION.lobster... +calculating Madelung energies... +writing SitePotentials.lobster and MadelungEnergies.lobster... +Setting up molecule fragments... found 2 manually defined molecule fragments... +INFO: No errors detected in LCFO definition... +automatically searching point group for molecule NaCl +point group of molecule NaCl is Cuv +automatically searching point group for molecule Na2 +point group of molecule Na2 is Duh +INFO: Some atoms were missing in the LCFO basis you defined. +INFO: In order to avoid problems with matrix handling later, +INFO: I added each remaining atom as a new fragment. +INFO: This is NOT an error. +Transforming AO basis to MO basis... +Writing fragment molecular orbitals +INFO: You did not specify a value for the point density +INFO: using the gridDensityForPrinting keyword. +INFO: Therefore, I will use the default value of 0.05. +INFO: You did not specify a value for the point density +INFO: using the gridBufferForPrinting keyword. +INFO: Therefore, I will use the default value of 2.00 Angstroms. +Setting up molecular interactions... found 32 interactions. +calculating pMODOS... +writing DOSCAR.LCFO.lobster... +writing COHPCAR.LCFO.lobster... +writing ICOHPLIST.LCFO.lobster... +writing COBICAR.LCFO.lobster... +writing ICOBILIST.LCFO.lobster... +Writing MOFECAR.lobster and IMOFELIST.lobster... +finished in 0 h 3 min 3 s 415 ms of wall time + 0 h 14 min 2 s 50 ms of user time + 0 h 0 min 4 s 90 ms of sys time diff --git a/tests/files/lobster/vasp_lobster_output_v51/lobsterin b/tests/files/lobster/vasp_lobster_output_v51/lobsterin new file mode 100755 index 00000000..9dc1d36c --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/lobsterin @@ -0,0 +1,12 @@ +COHPstartEnergy -4 +COHPendEnergy 4 +cohpsteps 10 +basisSet Bunge +basisfunctions Na 3s 2p +basisfunctions Cl 3s 3p +writeGrossPopulation +cohpbetween atom 1 and atom 6 +cohpGenerator from 0.1 to 4.0 orbitalwise +printMofeAtomWise +BWDF +BWDFCOHP diff --git a/tests/files/lobster/vasp_lobster_output_v51/lobsterout b/tests/files/lobster/vasp_lobster_output_v51/lobsterout new file mode 100755 index 00000000..324380f5 --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/lobsterout @@ -0,0 +1,65 @@ +LOBSTER v5.1.1 (g++ 9.3.0) +Copyright (C) 2024 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen. +All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, P. C. Mueller, M. Pauls, L. Sann, D. Schnieders, A. L. Tchougreeff, and R. Dronskowski +starting on host VDI0120.zit.bam.de on 2024-09-30 at 10:54:36 CEST using 8 threads +detecting used PAW program... VASP +initializing PW system... +initializing Augmentations... +recommended basis functions: +Cl 3p 3s +Na 2p 3s +initializing LCAO system... +setting up local basis functions... +Cl (bunge) 3s 3p_y 3p_z 3p_x +Na (bunge) 3s 2p_y 2p_z 2p_x +setting up CO interactions... found 48 interactions. +projecting... +calculating overlaps... +post-processing projection... +abs. charge spilling: 0.30% + +NOTE: The spilling is a measure for the relocation, *not* the absence of electrons. +number of electrons recovered by projection: 56.0000 of 56 + +calculating pDOS... +writing DOSCAR.lobster... +writing COOPCAR.lobster... +Writing ICOOPLIST.lobster +calculating pCOHPs... +writing COHPCAR.lobster... +Writing ICOHPLIST.lobster +writing COBICAR.lobster... +Writing ICOBILIST.lobster +writing CHARGE.lobster and GROSSPOP.lobster... +writing polarization to POLARIZATION.lobster... +calculating Madelung energies... +writing SitePotentials.lobster and MadelungEnergies.lobster... +Setting up molecule fragments... found 2 manually defined molecule fragments... +INFO: No errors detected in LCFO definition... +automatically searching point group for molecule NaCl +point group of molecule NaCl is Cuv +automatically searching point group for molecule Na2 +point group of molecule Na2 is Duh +INFO: Some atoms were missing in the LCFO basis you defined. +INFO: In order to avoid problems with matrix handling later, +INFO: I added each remaining atom as a new fragment. +INFO: This is NOT an error. +Transforming AO basis to MO basis... +Writing fragment molecular orbitals +INFO: You did not specify a value for the point density +INFO: using the gridDensityForPrinting keyword. +INFO: Therefore, I will use the default value of 0.05. +INFO: You did not specify a value for the point density +INFO: using the gridBufferForPrinting keyword. +INFO: Therefore, I will use the default value of 2.00 Angstroms. +Setting up molecular interactions... found 32 interactions. +calculating pMODOS... +writing DOSCAR.LCFO.lobster... +writing COHPCAR.LCFO.lobster... +writing ICOHPLIST.LCFO.lobster... +writing COBICAR.LCFO.lobster... +writing ICOBILIST.LCFO.lobster... +Writing MOFECAR.lobster and IMOFELIST.lobster... +finished in 0 h 3 min 3 s 415 ms of wall time + 0 h 14 min 2 s 50 ms of user time + 0 h 0 min 4 s 90 ms of sys time diff --git a/tests/files/lobster/vasp_lobster_output_v51/projectionData.lobster b/tests/files/lobster/vasp_lobster_output_v51/projectionData.lobster new file mode 100644 index 00000000..e69de29b diff --git a/tests/files/lobster/vasp_lobster_output_v51/vasprun.xml b/tests/files/lobster/vasp_lobster_output_v51/vasprun.xml new file mode 100755 index 00000000..71630dec --- /dev/null +++ b/tests/files/lobster/vasp_lobster_output_v51/vasprun.xml @@ -0,0 +1,6274 @@ + + + + vasp + 5.4.4.18Apr17-6-g9f103f2a35 + (build Apr 25 2017 15:45:40) complex parallel + LinuxIFC + 2018 09 03 + 10:20:03 + + + LOBSTER + accurate + Normal + T + 1 + 200 + 4 + 2 + 0.00000001 + 0.00000100 + 0 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0.00000000 0.00000000 + 0.00000000 0.17560419 0.00000000 + 0.00000000 0.00000000 0.17560419 + + + + 0.50000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0.50000000 0.50000000 0.50000000 + 0.00000000 0.00000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.00000000 0.50000000 0.00000000 + + + From 91bbf5cf258927044894f8aec3bccd0b4f8183d0 Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Sun, 17 Nov 2024 13:42:47 +0100 Subject: [PATCH 7/8] add tests for v51 files --- tests/lobster/test_jobs.py | 22 +++++++++++++++++++++- 1 file changed, 21 insertions(+), 1 deletion(-) diff --git a/tests/lobster/test_jobs.py b/tests/lobster/test_jobs.py index 63598dd2..e886c3ff 100644 --- a/tests/lobster/test_jobs.py +++ b/tests/lobster/test_jobs.py @@ -4,11 +4,12 @@ from monty.os import cd from monty.tempfile import ScratchDir -from custodian.lobster.jobs import LobsterJob +from custodian.lobster.jobs import LOBSTEROUTPUT_FILES, LobsterJob from tests.conftest import TEST_FILES test_files_lobster2 = f"{TEST_FILES}/lobster/lobsterins" test_files_lobster3 = f"{TEST_FILES}/lobster/vasp_lobster_output" +test_files_lobster4 = f"{TEST_FILES}/lobster/vasp_lobster_output_v51" VASP_OUTPUT_FILES = ( "OUTCAR", @@ -95,3 +96,22 @@ def test_postprocess(self) -> None: v.postprocess() for file in (*VASP_OUTPUT_FILES, *LOBSTER_FILES, *FW_FILES): assert os.path.isfile(file) + + def test_postprocess_v51(self) -> None: + # test gzipped and zipping of additional files for lobster v5.1 + with cd(os.path.join(test_files_lobster4)): + with ScratchDir(".", copy_from_current_on_enter=True): + shutil.copy("lobsterin", "lobsterin.orig") + v = LobsterJob("hello", gzipped=True, add_files_to_gzip=VASP_OUTPUT_FILES) + v.postprocess() + for file in (*VASP_OUTPUT_FILES, *LOBSTEROUTPUT_FILES, *FW_FILES): + if file not in ("POSCAR.lobster", "bandOverlaps.lobster"): # these files are not in the directory + assert os.path.isfile(f"{file}.gz") + + with ScratchDir(".", copy_from_current_on_enter=True): + shutil.copy("lobsterin", "lobsterin.orig") + v = LobsterJob("hello", gzipped=False, add_files_to_gzip=VASP_OUTPUT_FILES) + v.postprocess() + for file in (*VASP_OUTPUT_FILES, *LOBSTEROUTPUT_FILES, *FW_FILES): + if file not in ("POSCAR.lobster", "bandOverlaps.lobster"): # these files are not in the directory + assert os.path.isfile(file) From ea8fa8def7bcea37258d8de8791fbfa973d593cf Mon Sep 17 00:00:00 2001 From: naik-aakash Date: Sun, 17 Nov 2024 13:43:17 +0100 Subject: [PATCH 8/8] remove file names which are not generated --- src/custodian/lobster/jobs.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/custodian/lobster/jobs.py b/src/custodian/lobster/jobs.py index 58282eb3..76f43d95 100644 --- a/src/custodian/lobster/jobs.py +++ b/src/custodian/lobster/jobs.py @@ -29,7 +29,6 @@ "COHPCAR.lobster", "COHPCAR.LCFO.lobster", "COOPCAR.lobster", - "COOPCAR.LCFO.lobster", "DOSCAR.lobster", "DOSCAR.LCFO.lobster", "DOSCAR.LSO.lobster", @@ -40,7 +39,6 @@ "ICOHPLIST.lobster", "ICOHPLIST.LCFO.lobster", "ICOOPLIST.lobster", - "ICOOPLIST.LCFO.lobster", "IMOFELIST.lobster", "LCFO_Fragments.lobster", "lobsterout",