From 60d506c46bba32382b49752a76d7ff2fe45352eb Mon Sep 17 00:00:00 2001 From: Lionel Date: Tue, 3 Dec 2024 19:02:37 +0100 Subject: [PATCH] correction test for spin-pol and EXX --- .../Conquest_out.ref | 30 ++++++++++--------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref index 925d49ea4..9c105ade5 100644 --- a/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref +++ b/testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref @@ -30,9 +30,9 @@ Default k-point sampling of Gamma point only - This job was run on 2024/12/03 at 17:02 +0100 - Code was compiled on 2024/12/03 at 14:46 +0100 - Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-256-gfe08b5ca + This job was run on 2024/12/03 at 18:59 +0100 + Code was compiled on 2024/12/03 at 18:05 +0100 + Version comment: Git Branch: f-exx-opt; tag, hash: v1.3-266-g018f6d62 Job title: isolated CH with PBE0 Job to be run: static calculation @@ -55,24 +55,26 @@ The calculation will be performed on 1 process - The calculation will be performed on 1 thread + The calculation will be performed on 2 threads Using the default matrix multiplication kernel The functional used will be hyb PBE0 - PulayMixSC: Reached SCF tolerance of 0.46530E-04 after 7 iterations - | Number of electrons (u/d)= 3.000003 2.000002 - |* Harris-Foulkes energy = -6.193030183966469 Ha + PulayMixSC: Reached SCF tolerance of 0.57025E-03 after 4 iterations + | Number of electrons (u/d)= 3.000002 2.000002 + |* Harris-Foulkes energy = -6.192977992070597 Ha + + WARNING: For hybrid PBE0 forces are not consistent! force: Forces on atoms (Ha/a0) force: Atom X Y Z - force: 1 0.0000000000 -0.0000000000 0.1191612244 - force: 2 0.0000000000 0.0000000000 -0.1206586929 + force: 1 0.0000000000 0.0000000000 0.1280359876 + force: 2 0.0000000000 0.0000000000 -0.1224210376 - force: Maximum force : 0.12065869(Ha/a0) on atom 2 in z direction - force: Force Residual: 0.11991230 Ha/a0 - force: Total stress: 0.00023111 0.00023129 -0.13944795 GPa + force: Maximum force : 0.12803599(Ha/a0) on atom 1 in z direction + force: Force Residual: 0.12525998 Ha/a0 + force: Total stress: -0.00069579 -0.00069579 -0.14086907 GPa BIBLIOGRAPHY: Please consider citing the following references in the conquest.bib file @@ -84,6 +86,6 @@ Warnings written to file Conquest_warnings; please check - Max total mem use is 1984.749 MB + Max total mem use is 1981.173 MB - Total run time was: 68.902 seconds + Total run time was: 48.339 seconds