vasp软件包使用入门指南1

1、VASP? ?H?()E ?nX?2005 c 11 28 F? ?=?2005c12 3F?4F3 ?i? VASP ? ?u? ?J?S?J?3? ? L?X? ? /?VASP =?email5? ?X? ?, /?I?VASP =?manual!G. Kresse? ?U ?email? ? w?9lp? ?8 ? ?:3u?VASP? ?0 ?kVASP?1?15 n?:?gC? ?z?8?1 VASP?2?02VASP?S334?SC2.12.2?I ? . . . . . . . . . . . . . . . . . . . . . . . .

2、 . . . . . . . . . . . . . . .?SC? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .5678103VASP?S?3.4INCAR? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .POTCAR? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

3、. .POSCAR? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .KPOINTS? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .4VASP?S?111113144.4OUTCAR? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .CHG?CHGCAR? . . . .

4、 . . . . . . . . . . . . . . . . . . . . . . . . . . . . .DOSCAR?EIGENVAL? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .15 ? ?J E|141416161616161719?6.16.2ENCUT . . . . . . .

5、 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .PREC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .EDIFF?EDIFFG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .ISTART?ICHARG . . . . . . . . . . . . . . . . . . . . . . .

6、. . . . . . . . . . . .GGA?VOSKOWN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .ISIF . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .ISMEAR?SIGMA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .RWIGS . . . . . . . .

7、. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .k:?8?k-mesh?z . . . . . . . . . . . . . . . . . . . . . . . . . . . . .620202222232526262829303131313233? 5? O? fO? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .( ? f? z . . . . . . . . . . . . . . . . . .

8、 . ..26.2.3? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .?E,?g.z? ?z . . . . . . . . . . . . . . . . . . . . . . . . . . . . .(?U . . . . . . . . . . . . . . . . . . . . . . . .

9、. . . . . . . . . . . . . . . . . .gU ? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .U?(f? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .? 55?O? . . . . . . . .

10、. . . . . . . . . . . . . . . . . . . . . . . . . .L?NXO? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ...4O? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .E . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .? N5?slab.L?NX ( z

11、. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .L?NX5? O? . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .7tools?S?3333343murn.f . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .gk.f?pbnd.f . . . . . . . . . . . . . . . . . . . . . .

12、. . . . . . . . . . . . . . . . .split dos?vp . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .1VASP?0VASP?Vienna Ab-inito Simulation Package?u?n?e?|?1l?f?1?nf(O?8c?O?61?Car-Parrinello ?f?(MD)?3z?MD?m?S?(?)NX?3?(O?f?NXA?f?1?lf?df?m?p?2Vanderbilt?(ultra-soft Vanderbilt pse

13、udopotentials, US-PP)?M?K?(projector- augmented wave method, PAW)5?d3?n?L?7?L?1?NX?U?O?I?8?f(O?k?:3u?J? ?L?A ? ? ? ?Lc5?p ?k?yz?(RMM-DISS, blocked Davidson? ?F?)?p?5?,vk?/.? ? ?|?O?(?!O?8+!?I?O?O?)?2?A3?ke(IntelPentiumX!AthlonX?k?p $1 ?CPU!DECAlpha?)O?VASP?kr?O?U?V)/?k?e?U?5.?(?.)?nf!?f!?q!B?(?+)!O?

14、5? ?9L?NX!? NX? N?!?N!(?(?,?,?f?)? .?O?G?5?(N5?5?)?O?f(U?!?!U?!f?ELF)?O?z?A ?l?f? ?O? 1?!?5? ?-u(GWO?f?)?5?8c3mu?O?8cVASP?3?I/?n?i()?XJs?VASP?XT?i2VASP?S?SCe?VASP4.6?0?G1?1?SC2.1 ?I? VASP?vasp.4.6.tar.gz?vasp.4.lib.tar.gz ?LAPACK?BLAS (/)?mkl(?intelfotran?

15、)?ATLAS (/)?Lib GOTO (/users/flame/goto/)3 Fortran?PGI fortran ?4.0?(/)?Intelifc (8.0?ifort, /software/products/compilers/flin/)2.2 ?SC?VASP?makefile5?1?XJ?Linux?SC?G?k3Intelnet?google5|?c/makefile linux ?)

16、”5?SNe?PGI fortan?pgf90!ATLAS?VASP4.6?1?pb?SC?fortran?k?3/home/xxxx/VASP SRC8?e?LinuxRedhat9.0?X?e1atlas3.6.0 Linux P4SSE2.tar.gz?Xe?-)?tar xzvf atlas3.6.0_Linux_P4SSE2.tar.gz?8?Linux P4SSE2?3d8?ek?libf8?Tlibf8?)?libatlas.a, libcblas.a, libf77blas.a, liblapack.a, ?vasp?I?Xe?-)?vasp.4.6.tar.gz?vasp.4

17、.lib.tar.gz?tar xzvf vasp.4.6.tar.gz tar xzvf vasp.4.lib.tar.gz)?O8?vasp.4.6?vasp.4.lib?8?vasp.4.6?vasp?vasp.4.lib?vasp?I?A?S?3?8?k?makefile? ?fortran?J?Amakefile?vasp.4.lib8?Jmakefile.linux pg?r?makefile?,?make?-m? ?-Xe?cd vasp.4.libcp makefile.linux_pg makefile make?libdmy.a?4?vasp.4.lib8?vasp.4.6

18、8?Jmakefile.linux pg?r?makefile?6makefile?L?U311291?ATLASHOMEC?D? ?Linux P4SSE2?38?(/home/xxxx/VASP SRC/Linux P4SSE2)?Uc?c?)SN?:# Atlas based librariesATLASHOME= $(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/BLAS=-L$(ATLASHOME) -lf77blas -latlas?U SN?# Atlas based librariesATLASHOME= $(HOM

19、E)/VASP_SRC/Linux_P4SSE2/lib/BLAS=-L$(ATLASHOME) -lf77blas -latlas makefile?make?-m?vasp?U?-?cd cd cp.vasp.4.6makefile.linux_pg makefile?6?Umakefile?make?VASP? G1?1?vasp?XJ?makeparam?(?VASP?)?$1make makeparam?-5?root?r?VASPvasp?/bin8?e?K?r?vaspd?vasp?u?linux?-5?2I?rvaspcO?8?e3VASP?S?VASP?S?kINCAR, P

20、OTCAR, POSCAR?KPOINTSINCAR? vasp?1?5?O?POTCAR?NX?a?POSCAR?O?NX?)? f?&E?KPOINTS?p?k:?=k:?53.1 INCAR?d?vasp?1?5?O?9?O?c?XeAa?O?NX?15?SYSTEM?X?E? ?ISTART, ICHARG, INIWAV?fz?U?M?ENCUT, ENAUGf?z?ALGO, IALGO, LDIAG?IMIX, AMIX, AMIN, BMIX, AMIX MAG, BMIX MAG, WC, INIMIX, MIXPRE, MAXMIXgUS?IO?NELM, NELMIN,

21、NELMDL, EDIFF?lf?fz?f?z?!? ?IBRION, NFREE, POTIM, NSW?f?SMASS, TEBEG, TEEND, POMASS,NBLOCK, PSTRESSlf?IO:EDIFFGKBLOCK,?:smearing?ISMEAR, SIGMAO?U?:?:EMIN, EMAX, NEDOSO? ?RWIGS, LORBIT?O?:PREC5O?:ISPIN, MAGMOM, NUPDOWN?:GGA, VOSKOWNO?ELF?o?:LELF, LVTOTz?:ISIF?VASP=?manual(?c?SYSTEM, ENCUT, ISTART, IC

22、HARG, PREC, ISMEAR, SIGMA5?2,O?A?c?O?f?6General: SYSTEM = fcc Si ISTART = 0ICHARG = 2ENCUT = 240ISMEAR = 0; SIGMA = 0.1PREC = Accurate!gUO?fcc(!m?# O?Si!l f ?U E?!?U!?Gaussian smearing?0.1eV!O?3.2 POTCAR? ? ? ?1Xe?a?kUltra-soft?(USPP)?KM?(PAW)? ?kLDA?GGA(q?2?PW91?PBE)?n?kA, A sv?A pv?ENMAX?kA, A s?A

23、 h?pA? ? ? X?O ?XJaa?)?POTCAR?-:cat POTCAR aa?k?af?UPOSCAR?afS?g?-?r?AfPOTCAR.Z? ,raa?aa?O?8?(mv aa O?8?/POTCAR).5?3?n5?O?NX?kw7?!w?7?!?L?3dL?!JX?X?PAW?O?kJp3?(USPP)?PW91GGA?VOSKOWN = 13?PAW?LDA?PBE e?PAW?a.PAW?9ENCUT?L?J?e?A?L? NL?3?e?a.PAW?L?iL?U?SN?G.Kressew?SN?5?X dL?df?5?n?pO?X d?X hL?T?M?U?k?a

24、fz?O?JpO?Si h?3?Si?Jz?AO?K5?r?XF?(?O?5?X svL?rsf?n?X pv?rpf?5?n7L 1L 25?J?X pv!X sv?X?3?J?5?O?k?,?3d?X pv? ?X?U?n(J4d?k?K?r?X sv?X pv?5d?du5pf?z?r?lHf?m?X?1?e?,?5?XJff?itinerant?r ?r?A?O?yV2O3?FeO? ? ?NXXJff?5 z? XNiO,?K?n?K?L?7?3.3 POSCAR?O?NX?,f?9?f?9?f?O?f8H250H h700Li140Li sv271Be300Be sv308Na81

25、Na pv300Na sv700Mg210Mg pv265B h700B318B s250C h700C400C s273N h700N400N s250O h700O400O s250F h700F400F s250Al240Al h295Si245Si h380P270P h390S280S h402Cl280Cl h409Ga134Ga d282Ga h404Ge173Ge d287Ge h410As208Se211Br216In95In d239Sn103Sn d241Sb172Te174I175Tl95Tl d239Pb98Pb d237Bi105Bi d242L 3L 4f?Si-

26、fcc 5.430.000.500.502Direct 0.000.25!5?1?NX!? ?X?,?!?X? ?1 ?0.500.000.500.500.500.00! f?!L?f ?I?u? .0.000.250.000.25! f?1?1?Ci1m?KL?e?I?k(?IX5?f?I?11?X?I?X?f?e?9Ce300Pr252Nd253Pm258Sm225Eu249Gd256Tm257Yb291Lu255La219La s136Ac169Ac s119Th247Th s169Pa252Pa s193U252U s209Np254Np s210Pu254Pu s211Sc sv22

27、2Ti178Ti pv222V192V pv263Cr227Cr pv265Mn269Mn pv269Y sv211Zr sv229Nb pv207Mo224Mo pv224Tc228Tc pv228Hf220Hf pv220Ta223Ta pv223W223W pv223Re226Re pv226Fe267Fe pv293Co267Ni269Ni pv367Cu273Cu pv368Zn276Ru213Ru pv230Rh228Rh pv271Pd250Pd pv350Ag249Cd274Os228Os pv228Ir210Pt230Au229Hg233Si-fcc 5.430.000.50

28、0.502Carti 0.000.25!5?1?NX!? ?X?,?!?X? ?1 ?0.500.000.500.500.500.00! f?!L?! ff ?I?k( ?IX? ?I.?0.000.250.000.253.4KPOINTS?p?k:?U?(O?p?k:?=g?k:?3?U?(f:?I?3U?O?O?0X?O?k:?e?k-points along high symmetry lines 11Reciprocal!5?1?AO ?!?G-XA?:?m11?k:!?k:?u ?f?50.000.05,. 0.500.000.000.000.051.001.00!k: ?I?A?0

29、.000.501.00Line-mode?3O?U?(4.6? ?|?)f?k-points along high symmetry lines !5?1?AO ?10!?G-XA?:?m )10?k:!?Sg? )A?k:m k:!?k:?u ?f?5!Gamma!XLine-mode Reciprocal0.000.500.000.000.000.50J?XJk:?uk(c?)?IX?K1o1U?Cartesian(?i1cm?10?Sg?)k:?f?Automatic generation 0Monhkorst-Pack!5?1!g? )k:?17L ?0!Monhkorst-Pack?

30、 )k:!3? :?!? ?:?9? (?p?)90.0990.00.0)k:?Gamma:?%J? ?5 ? ?8 ?X:?Gamma centered?f:?Automatic generation 0Gamma 9 9 70.0 0.0 0.0!5?1!g? )k:?17L ?0!?(?Gamma:?%,?M-P? )k:4VASP?S?VASP?kOUTCAR, CHG, CHGCAR, WAVECAR, DOSCAR, EIGENVAL,OSZICAR, CONTCAR, PCDAT, IBZKPT, XDATCAR4.1 OUTCAR?OUTCAR? X?lOUTCAR?vaspO

31、?k&E?(J?z?S?e?0 w?O?NXN?e?-:grep -volume.OUTCARXeaq (Jvolume/ion in A,a.u. volume of cell :=32.92222.1765.84111?1?NXN?O?A3/atom?a.u.3/atom?11?NXN?A3/unit cell?w?O?NXoU?e?-:ISMEAR = -5?Free energy TOTEN?energy without entropy?K:grep-TOTEN. OUTCARXeaq (Jfree energyTOTEN =-7.910804 eVISMEAR?Ku?Free ene

32、rgy TOTEN?energy without entropy?grep-entropy=. OUTCARXeaq (Jenergy without entropy=-7.910804 energy(sigma-$0) =-7.9108043O?NX(?U?NXoU?energy without entropy?X?O?NX(?U?3?0?U?e?-:w?O?NXgrepFermiOUTCAR | tail -1Xeaq(J?12BZINTS: Fermi energy: 6.171330; 20.000000 electrons?1?1?NX ?U?1 ?NX odf?5?NNX?VASP

33、d?U?y7?5NX?U?TNX ?k?n? ?U?w?O?NX?f?3?vi?OUTCAR?6?e?-5?g/reciprocal lattice vectors ? g/recipw?O?NX?f?3?vi?OUTCAR?6?e?-5?g/TOTAL-FORCEf?eVangstrom4.2CHG?CHGCAR? NX ? SN? ?c? ?e?CHGCAR?f?$?Au-Zn_zig 1.0000000000000015.0000000.0000000.0000000.0000006.6000000.0000000.000000115.0000000.0000001Direct0.000

34、0000.0000000.0000000.0000000.0000790.500000160 160720+05 0+05 0.16406959292E+05 0+05 0.11554638997E+050.88581841033E+04 0.63620171557E+04 0.42583169365E+04 0.26537018923E+04 0+04.d?91?NX?POSCAR?SN?3111?n?O?NGX, NGY, NGZ?L?3n?O?1?NGX* NGY * NGZ?:?O?

35、 ?n?A(NGX, NGY, NGZ)5?13?3z?S?L?#?3INCAR?k?ICHGAR=11?12?gUCHG?CHGCAR?5x? X?3?LS?0?3?U?(?CHG?CHGCAR7L?LS?gU?4.3DOSCAR?EIGENVAL?DOSCAR?O?NXf?EIGENVAL?O?NX?U? ? ?U?:?4.4 ?WAVECAR?O?NX f? ?6OSZICARzgS?lf?oCONTCAR?lf?1?zg? 3?NX?1?f?O?1 ? O?NX?POSCARSN?CONTCAR?POSCAR?PCDAT?XDATCAR?(J?Xpair correlation ?k?

36、f?IBZKPT?p?k: ?I5? ?JE|e?c?1?5.1ENCUT?U?%?3?5?O?c?1ENCUT?O?dd5(?U?,?/?e?7f?(Si?USPP!LDA?1?POSCAR?Si-Diamond 5.4300.00.50.520.50.00.0Direct 0.00.250.00.250.00.2514?KPOINTS?Automatic generation 0Monhkorst-Pack9990.0 0.0 0.05?1O? shell ?S?#!/bin/sh rm WAVECARfor i in 150 docat INCAR commentdon

37、eawk printf %12.6f n, $5 comment?3z?ENCUT?O?O?AoUSNXe?150200250300350400-11.900655-11.938864-11.944599-11.945248-11.945503-11.945622oUCz30.001eV?m?v3?f?d?JENCUT = 250 eV5?1?POTCAR?ENMAX(XJk?ENMAX?K?)?m?50 eV,3?NXCN?(z?yENCUT?ENMAX1.3?B?vd?ENCUT?n? ?Lz155.2 PRECPREC?O?ENCUT!FFT?!?ROPT%?U?Low, Medium,

38、 High, Normal, Accurate (?U34.5?)3?O?4.5?Normal?4.4?Medium ?Jp?StresstensorO?High?Accurate?ENCUT?5.3EDIFF?EDIFFGEDIFF?f(?gUS? ?gU?g?c?gS?Cz?uEDIFF?Kf(?S?XJEDIFF = 0?K?oU?1NELM?S?S?%?1E-4?vk7?EDIFFG?lf? lf?3?c?oUCzuEDIFFG?Klf?%?EDIFF*105?kEDIFFG?K?5?lf?lf?f?EDIFFG?0?KL?lf?NSW?EDIFFG3?f?5.4ISTART?ICHARG?c?O?X?!?g?VASPmanual?p?3?1U?(!f?5?O? ?ISTART = 1, ICHARG = 11?0, ICHARG = 2XJdu?S?$1?ISTART =?q?XO?d?3INCAR?ISTART = 1?ICHARG = 1?C?5.5GGA?VOSKOWNGGA?cL?2?F?CqGGA = 91?L?Perdew -Wang 91? GGA = PE?L?Perdew-Burke-Ernzerhof?U34.5?GGA?J?a.?3