Skip to content

Commit

Permalink
correction test for spin-pol and EXX
Browse files Browse the repository at this point in the history
  • Loading branch information
@lionelalexandre
lionelalexandre committed Dec 3, 2024
1 parent 5ef7ea2 commit 60d506c
Showing 1 changed file with 16 additions and 14 deletions.
30 changes: 16 additions & 14 deletions testsuite/test_007_isol_CH_spinpol_1proc_PBE0CRI/Conquest_out.ref
View file
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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

Expand All @@ -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

0 comments on commit 60d506c

Please sign in to comment.