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ClownJade銀蟲(chóng) (小有名氣)
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[求助]
VASP晶體結(jié)構(gòu)優(yōu)化
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VASP計(jì)算進(jìn)行結(jié)構(gòu)優(yōu)化時(shí)，結(jié)束沒(méi)有提示reached required accuracy - stopping structural energy minimisation.對(duì)計(jì)算結(jié)果有沒(méi)有影響？？請(qǐng)求高手能夠指點(diǎn)。謝謝了！ 下面是INCAR： SYSTEM = 3x3x4TiO2:3Vo Starting parapmeters for this run: NWRITE = 2 ! write-flag PREC = medium ! medium, high low ISTART = 0 ! job : 0-new, 1-cont, 2-samecut ICHARG = 2 ! charge: 0-wave, 1-file, 2-atom, >10-const ISPIN = 2 MAGMOM = 72*2 141*0 AMIX = 0.2 BMIX = 0.0001 ! almost zero, but 0 will crash some versions AMIX_MAG = 0.8 BMIX_MAG = 0.0001 ! almost zero, but 0 will crash some versions Electronic Relaxation: ENCUT = 400 EDIFF = 1E-04 ! energy stopping-criterion for ELM LWAVE = .FALSE. LCHARG = .FALSE. LREAL = Auto Ionic Relaxation: IBRION = 2 ! ionic relaxation: 0-MD, 1-quasi-Newton, 2-CG, 3-Damped MD ISIF = 2 ! relax ions & shape & volume NSW = 100 ! max number of geometry steps EDIFFG = -0.02 ! stopping-criterion for geometry steps ISYM = 2 ! 1-use symmetry, 0-no symmetry POTIM = 0.4 ! initial time step for geo-opt DOS related values: ISMEAR = 0 ! (-1-Fermi, 1-Methfessel/Paxton) SIGMA = 0.2 ! broadening in eV Parallelization flags: NPAR = 1 LPLANE = .TRUE. LDAU parameters: LDAU = .TRUE. LDAUTYUPE = 2 LDAUL = 2 -1 LDAUU = 4 0 LDAUJ = 1 0 LDAUPRINT = 2 LMAXMIX = 4 下面是KPOINTS： K-points ! Comment 0 ! automatic generation of k-points Monkhorst Pack ! M use Monkhorst Pack 2 2 2 ! grid 2x2x2 0 0 0 ! no shift of k-mesh |
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ClownJade2樓2020-12-03 23:03:14
ClownJade
銀蟲(chóng) (小有名氣)
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- 專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)
3樓2020-12-03 23:08:22
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