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vasp.6.1.2 22Jul20 (build Feb 05 2021 00:14:58) complex                        
  
 executed on             LinuxIFC date 2021.02.10  14:16:11
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   48 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 4 - approx SQRT(number of cores).                             |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing!!!!                                                         |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).         

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#!/bin/bash -l
#SBATCH --job-name=VASP_Si
#SBATCH --nodes=1
#SBATCH --tasks-per-node=48
#SBATCH --mem=0
#SBATCH --time=1:00:00

# Load the modules:
module load StdEnv/2020 intel/2020.1.217 openmpi/4.0.3 vasp/6.1.2

# The real work loop  starts here 

rm WAVECAR SUMMARY.fcc

for i in  3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3 ; do
cat >POSCAR <<!
fcc:
   $i
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
 0 0 0
!
echo "a= $i"

srun -n 48 vasp_std

E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E  >>SUMMARY.fcc
done

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3.5
3.6
3.7
3.8 1 F= -.48645041E+01 E0= -.48630063E+01 d E =-.299563E-02
3.9 1 F= -.48773847E+01 E0= -.48758538E+01 d E =-.306175E-02
4.0 1 F= -.48487436E+01 E0= -.48481092E+01 d E =-.126876E-02
4.1
4.2
4.3 1 F= -.45831166E+01 E0= -.45811836E+01 d E =-.386594E-02

Code: Select all

 vasp.6.1.2 22Jul20 (build Feb 05 2021 00:14:58) complex

 executed on             LinuxIFC date 2021.02.20  08:12:57
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups

and SUMMARY.fcc is:
3.5 1 F= -.44190139E+01 E0= -.44166572E+01 d E =-.471331E-02
3.6 1 F= -.46466840E+01 E0= -.46445590E+01 d E =-.424999E-02
3.7 1 F= -.47521909E+01 E0= -.47509426E+01 d E =-.249669E-02
3.8 1 F= -.47936586E+01 E0= -.47923103E+01 d E =-.269665E-02
3.9 1 F= -.47743538E+01 E0= -.47725494E+01 d E =-.360878E-02
4.0 1 F= -.47074598E+01 E0= -.47057908E+01 d E =-.333808E-02
4.1 1 F= -.46065980E+01 E0= -.46013301E+01 d E =-.105359E-01
4.2 1 F= -.45108123E+01 E0= -.45059370E+01 d E =-.975067E-02
4.3 1 F= -.44175090E+01 E0= -.44133512E+01 d E =-.831553E-02