VASP的个人经验手册

1VASP2004E-mail:[e-mail]2004/06/22VASPGroupleader:VASPmanualemailemailVASPemailVASPVASPVASPmanualG.KresseinternetVASPVASPtools(LDA+UGGA+U),Groupleader:VASP4.4.5VASPVASPVASP2VASP4.4.5VASP4.5.5VASP4.6VASP5.01VASPvasp.4.4.5.tar.gzvasp.4.lib.tar.gzLAPACKBLAS()mklintelfotranATLAS()LibGOTO()FortranPGIfortran4.0()Intelifc(8.0ifort,)15ftp2PGIfortanpgf90ATLASVASP4.4.5fortran/home/houzf/VASP_SRCLinux:Redhat9.0a))vasp.4.4.5.tar.gzvasp.4.lib.tar.gztarxzvfvasp.4.4.5.tar.gztarxzvfvasp.4.lib.tar.gzvasp.4.4vasp.4.libvasp.4.4vaspvasp.4.libvaspmakefilefortranmakefilec)vasp.4.libmakefile.linux_pgmakefilemakecdvasp.4.libcpmakefile.linux_pgmakefilemakelibdmy.ad)vasp.4.libvasp.4.4makefile.linux_pgmakefilemakefileLIBATLAS38788#91,9293#LIB=-L../vasp.4.lib-ldmy../vasp.4.lib/linpack_double.o\../vasp.4.lib/lapack_double.o-L/usr/local/lib/usr/local/lib/libblas.a##thefollowinglinesshouldallowyoutolinktoatlasbasedblas#LIB=-L../vasp.4.lib-ldmy../vasp.4.lib/linpack_double.o\#../vasp.4.lib/lapack_double.o-L/usr/local/lib\#-L$(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONTB/-lf77blas–latlas#LIB=-L../vasp.4.lib-ldmy../vasp.4.lib/linpack_double.o\#../vasp.4.lib/lapack_double.o-L/usr/local/lib/usr/local/lib/libblas.a##thefollowinglinesshouldallowyoutolinktoatlasbasedblasLIB=-L../vasp.4.lib-ldmy../vasp.4.lib/linpack_double.o\../vasp.4.lib/lapack_double.o-L/usr/local/lib\-L../Linux_P4SSE2/lib/-lf77blas-latlasmakefilemakevaspcd..cdvasp.4.4cpmakefile.linux_pgmakefilemakefilemakeVASPvaspe)rootVASPvasp/binvaspvasplinuxvaspVASPVASPINCAR,POTCAR,POSCARKPOINTSINCARvaspPOTCARPOSCARKPOINTSkk1INCARvasp4SYSTEMISTART,ICHARG,INIWAVENCUT,ENAUGALGO,IALGO,LDIAGIMIX,AMIX,AMIN,BMIX,AMIX_MAG,BMIX_MAG,WC,INIMIX,MIXPRE,MAXMIXNELM,NELMIN,NELMDL,EDIFFIBRION,NFREE,POTIM,NSWSMASS,TEBEG,TEEND,POMASS,NBLOCK,KBLOCK,PSTRESS:EDIFFG:smearingISMEAR,SIGMA:EMIN,EMAX,NEDOSRWIGS,LORBIT:PREC:ISPIN,MAGMOM,NUPDOWN:GGA,VOSKOWNELF:LELF,LVTOT:ISIFSYSTEM,ENCUT,ISTART,ICHARG,PREC,ISMEAR,SIGMAGeneral:SYSTEM=fccSi!fccSiISTART=0!ICHARG=2!ENCUT=240!ISMEAR=0;SIGMA=0.1!Gaussiansmearing0.1eVPREC=Accurate!52.POTCARUltra-soft(USPP)(PAW)LDAGGA(PW91PBE)A,A_svA_pvENMAXA,A_sA_h?POTCAR:a)ZzcatPOTCAR.Zaab)POTCARcatPOTCARaaPOSCARPOTCAR.Zaac)aa(mvaa/POTCAR).3dPAW(USPP)PW91GGAVOSKOWN=1PAWLDAPBEPAWPAWENCUTPAWB_h700B318B_s250C_h700C400C_s273N_h700N400N_s250O_h700O400O_s250F_h700F400F_s250Al240Al_h295Si245Si_h380P270P_h390S280S_h402Cl280Cl_h409Ga134Ga_d282Ga_h404Ge173Ge_d287Ge_h410As208Se211Br216In95In_d239Sn103Sn_d241Sb172Te174I175Tl95Pb98Bi1056Tl_d239Pb_d237Bi_d242X_ddX_dX_hSi_hSiH250H_h700Li140Li_sv271Be300Be_sv308Na81Na_pv300Na_sv700Mg210Mg_pv265K_pv150K_sv259Ca_pv150Ca_sv290Rb_pv121Rb_sv220Sr_sv226Cs_sv220Ba_sv187FX_svsX_pvpSc_sv222Ti178Ti_pv222V192V_pv263Cr227Cr_pv265Mn269Mn_pv269Y_sv211Zr_sv229Nb_pv207Mo224Mo_pv224Tc228Tc_pv228Hf220Hf_pv220Ta223Ta_pv223W223W_pv223Re226Re_pv226Fe267Fe_pv293Co267Ni269Ni_pv367Cu273Cu_pv368Zn276Ru213Ru_pv230Rh228Rh_pv271Pd250Pd_pv350Ag249Cd274Os228Os_pv228Ir210Pt230Au229Hg2337X_pvX_svX3dX_pvX4dX_svX_pv5d5pHfXtestCe300Pr252Nd253Pm258Sm225Eu249Gd256Tm257Yb291Lu255La219La_s136Ac169Ac_s119Th247Th_s169Pa252Pa_s193U252U_s209Np254Np_s210Pu254Pu_s211fitinerantfNiO,V2O3FeO3.POSCAR,():Si-fcc!5.43!,0.000.500.50!0.500.000.500.500.500.002!Direct!.0.000.000.00!0.250.250.25CSi-fcc!5.43!,0.000.500.50!0.500.000.500.500.500.002!8Carti!.0.000.000.00!0.250.250.254.KPOINTSkka)kk:k-pointsalonghighsymmetrylines!11!G-X11kReciprocal!k0.000.000.001.00!k0.050.000.051.00…….0.500.000.501.00b)Line-mode(4.6),:k-pointsalonghighsymmetrylines!10!G-X10kLine-mode!kkReciprocal!k0.000.000.00!Gamma0.500.000.50!XkCartesian(c)c)kAutomaticgeneration!0!k0Monhkorst-Pack!Monhkorst-Packk999!0.00.00.0!()kGamma:Gammacentered:Automaticgeneration!0!k0Gamma!Gamma,M-Pk99790.00.00.0VASPVASPOUTCAR,CHG,CHGCAR,WAVECAR,DOSCAR,EIGENVAL,OSZICAR,CONTCAR,PCDAT,IBZKPT,XDATCAR1OUTCAROUTCARvaspOUTCARa)grep‘volume’OUTCARvolume/ioninA,a.u.=32.92222.17volumeofcell:65.84Å3/atom,a.u.3/atomÅ3/unitcellb)ISMEAR=-5FreeenergyTOTENenergywithoutentropygrep‘TOTEN’OUTCARfreeenergyTOTEN=-7.910804eVISMEARFreeenergyTOTENenergywithoutentropygrep‘entropy=’OUTCARenergywithoutentropy=-7.910804energy(sigma-0)=-7.910804energywithoutentropyc)grep'Fermi'OUTCAR|tail-1BZINTS:Fermienergy:6.171330;20.000000electrons10VASPd)viOUTCARg/reciprocallatticevectorsg/recipe)viOUTCARg/TOTAL-FORCEeV/angstrom2CHGCHGCARCHGCARAu-Zn_zig1.0000000000000015.0000000.0000000.0000000.00000015.0000000.0000000.0000000.0000006.60000011Direct0.0000000.0000000.0000000.0000000.0000790.500000160160720.18441120499E+050.17909524567E+050.16406959292E+050.14179806898E+050.11554638997E+050.88581841033E+040.63620171557E+040.42583169365E+040.2653