vasp几个计算实例

1、VASP。在这一节中用VASP计算H原子的能量。INCARNELMDL =make five delays till charge ISMEAR 采用如下的0; use smearing SK而在单原子计算中并不需要。所只需要一个K点MonkhorstPack0Monkhorst VASP。在这一节中用VASP计算H原子的能量。INCARNELMDL =make five delays till charge ISMEAR 采用如下的0; use smearing SK而在单原子计算中并不需要。所只需要一个K点MonkhorstPack0Monkhorst atom 1CAR000采用标准的H

2、k-band 12341 band -。system Free energy the ion-alpha Z Ewald -1/2 -=-PAW double entropy T*S atomicenergyfree -energy -entropy -energy(sigma-0) 。LSDAINCARISPIN=2tag，k-band 123451 band -free -energy -entropy -energy(sigma-0) 。LSDAINCARISPIN=2tag，k-band 123451 band -component k-band 123451 band -the io

3、n-system alpha Z Ewald -1/2 -=-PAW double entropy T*S atomicenergyfree =-energy -entropy -energy(sigma-0) LDAVASPPdPdVASPPdPOTCARINCARSCARtcshscriptSMonkhorstPack0MonkhorstPack 11 11 11INCARSYSTEM =Pdbulkcalculation Startparameter for this run:=LDAVASPPdPdVASPPdPOTCARINCARSCARtcshscriptSMonkhorstPac

4、k0MonkhorstPack 11 11 11INCARSYSTEM =Pdbulkcalculation Startparameter for this run:=021: 0-2-atom 10-const charge:1-file spin Relaxation 0.1E-criterion for real-space Ionic =0.1E-022-criterionforIOM of steps for IOMrelax: 0-MD 1-quasi-New 2-stress and =time-stepforionic-motion initial temperature0.0

5、 temperature during DOSrelated ISMEAR =0 ;gaussian Electronic relaxation 2 Writeflags LCHARG =writeWAVECAR write CHGCARCARPBS scriptcsh #PBS -/bin/sh #PBS -l nodes=4:athlon:ppn=2 #PBS -cput=384:00:00 -m ae #PBS -o output -e #set parameter EXEC = vasp set SRC = #change working directory cd #copy fres

6、h executable from itory cp -$SRC/$EXEC #execute mpi program foreach (3.3 3.4 Writeflags LCHARG =writeWAVECAR write CHGCARCARPBS scriptcsh #PBS -/bin/sh #PBS -l nodes=4:athlon:ppn=2 #PBS -cput=384:00:00 -m ae #PBS -o output -e #set parameter EXEC = vasp set SRC = #change working directory cd #copy fr

7、esh executable from itory cp -$SRC/$EXEC #execute mpi program foreach (3.3 3.4 cat 2CAR ! cubic 0.00.00.25 0.25 !mpiexec -nostdin set E=tail -2 OSZICAR echo $E end # remove executable rm -f PBS script，latticecsh foreach a (3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2) echo a= cat 1CAR thissimpleprogramtogetthepr

8、imitivevectorsafterC strain, in order to calculate the independent Celasticofsolids.usage:prepare the CAR defvector.x defvector.x create CAR in file program real*8privect,strvect,delta,strten,strain, , character*10 bravlat, title, i,j,k,ntype,natomi,nn C% the undeformed primitive vector line of , pl

9、ease add the of the type of atoms after the read(7,*)title,ntype read(7,*) alatread(7,*) write(*,*)(privect(i,j),j=1,3) read(7,*) =1, ntype read(7,*) =1, read(7,*) (C%Readtheamtiread(7,*) =1, ntype read(7,*) =1, read(7,*) (C%Readtheamtiofstrain% read(*,*) deltaC%Definethestrain% C% Define the ensor

10、C%Transformtheprimitivevectortothenewvectorunder Cdo do j=1,3C% Write the new vector under C% Create CAR for total calculation write(3,(10I4)(natomi(i),i=1,ntype) write(3,(A6) Direct=1, write(3,100)C% Write the new vector under C% Create CAR for total calculation write(3,(10I4)(natomi(i),i=1,ntype)

11、write(3,(A6) Direct=1, write(3,100)( 0cmwidth 0.8pt height 0.25cm depth 0cmnatomi(10)以及输出时 write(3,(10I4) (natomi(i), i=1,ntype)的格式10I4。g77 -o defector.x defector.fdefvector.x。 towidth0.8ptheight0cmdepth0.25cmwidth1.025height0cmdepth 0.8ptwidth 0.8pt height 0cm depth 0.25cm 1.0SYSTEM=AlNENCUT=400IST

12、ART=0ICHARG=2ISMEAR=0;=0.2NSW=60;IBRION=2EDIFF=1E-5EDIFFG=-1E-2ISIF=2= 0.2 PREC = WAVE = 0cmwidth 0.8pt height 0.25cm depth 0cmic，towidth0.8ptheight0cmdepth0.25cmwidth1.025height0cmdepth 0.8ptwidth 0.8pt height 0cm depth 0.25cm 1.0SYSTEM=AlNENCUT=400ISTART=0ICHARG=2ISMEAR=-5=ic，towidth0.8ptheight0cmdepth0.25cmwidth1.025height0cmdepth 0.8ptwidth 0.8pt height 0cm depth 0.25cm 1.0SYSTEM=AlNENCUT=400ISTART=0ICHARG=2ISMEAR=-5=1E-5 PREC = WAVE = 0cmwidth 0.8pt height 0.25cm depth 0cmCARCARdefvector.xeV。1 = 160.2 GPatowidth0.8ptheight0cmdepth0.25cmwidth1.025height0cmdepth 0.8ptwidth 0.8pt heigh