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MJFaber铜虫 (初入文坛)
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[求助]
弹性常数计算
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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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2楼2017-11-20 23:04:38
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