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MJFaber

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注册: 2015-03-27
专业: 力学中的基本问题和方法

[求助] 弹性常数计算

最近在学习VASP计算弹性常数，所以试算了一下Pd的弹性常数与文献里面计算的做对比。
但是结果差距好大，不知道是什么原因。请大神指导啊

下面是结果和我的计算脚本。

         C11             C12                C44
文献 274.3          146.3             71.4
自己 204.7          150.8             57.8

#!/bin/bash -l
#SBATCH -t 20:00:00
#SBATCH -p node
#SBATCH -n 2
#SBATCH -J test-1
{
echo "Cluster: " $NSC_RESOURCE_NAME
echo "Running on: "$SLURM_NODELIST
echo "Job ID: "$SLURM_JOBID
} > vasp.log

module load vasp
module load intel/17.1
module load openmpi/2.0.2

cat /home/POTCARs/PBE/2015-09-21/Pd/POTCAR > POTCAR

cwd=`pwd`

#####结构优化
cat >INCAR <<!
PREC = Accurate
ENCUT = 350
ISTART = 0
ICHARG = 2
EDIFF = 1E-8
EDIFFG = -0.001
GGA=PE
#NPAR=4
#### parallel part
LREAL=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.
### Relaxation
ISMEAR = 1
SIGMA = 0.1
POTIM = 0.1
NSW = 100
IBRION = 2
ISIF = 3
!

cat >POSCAR <<!
Pd-fcc
1.0
      3.8900001049       0.0000000000       0.0000000000
      0.0000000000       3.8900001049       0.0000000000
      0.0000000000       0.0000000000       3.8900001049
Pd
4
Direct
   0.000000000       0.000000000       0.000000000
   0.500000000       0.500000000       0.000000000
   0.000000000       0.500000000       0.500000000
   0.500000000       0.000000000       0.500000000
!

cat >KPOINTS <<!
Automatic
0
Monkhorst Pack
20 20 20
0 0 0
!

mpirun /sw/apps/vasp/5.4.1_rackham_openmpi_intelmkl/vasp >> vasp1.log 2>&1
cp CONTCAR POSCAR

#####静态计算

cat >INCAR <<!
PREC = Accurate
ENCUT = 350
ISTART = 0
ICHARG = 2
EDIFF = 1E-8
EDIFFG = -0.001
GGA=PE
#NPAR=4
#### parallel part
LREAL=.FALSE.
LWAVE=.TURE.
LCHARG=.TURE.
### Relaxation
ISMEAR = 1
NSW = 0
IBRION = -1
ISIF = 2
!
mpirun /sw/apps/vasp/5.4.1_rackham_openmpi_intelmkl/vasp >> vasp2.log 2>&1
cp CONTCAR POSCAR

####计算弹性常数
cat >INCAR <<!
System =Pd-fcc
ISTART = 0
ICHARG = 2
ENCUT = 500
PREC = Accurate
GGA=PE
ISMEAR = 1
SIGMA = 0.1
POTIM = 0.015
NSW = 1
IBRION = 6
ISIF = 3
NFREE=4
EDIFF = 1E-8
EDIFFG = -0.001
SYMPREC=1E-10
LREAL=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.
!

cat >KPOINTS <<!
Automatic
0
Monkhorst Pack
40 40 40
0 0 0
!

mpirun /sw/apps/vasp/5.4.1_rackham_openmpi_intelmkl/vasp >> vasp3.log 2>&1
cp OUTCAR OUTCAR_3

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