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各种计算中INCAR设置汇总

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Band

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ICHARG = 11

ENCUT = 600

PREC = Accuracy precision:Medium/High/Low default medium . the same time, ROPT accuracy of approximately 1meV/atom (10e-3). recommend to use PREC Normal for everyday calculations in VASP.4.5

LWAVE = .FALSE.

LCHARG= .FALSE. Band 计算要读取静态(精度提高后比如提高PREC,ENCUT, )的CHGCAR ,除了ICHARG=11以及KPOINTS 改为线性模式以外,其他的设置与静态计算的设置一致。

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bader

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ISTART=1

ICHARG=0

LCHARG= .TURE.

LAECHG=.TURE.

NGX=132

NGY=188

NGZ=268

~

Bader 计算读取优化后或静态(与优化一致)的WAVECAR (ISTART=1), 要保存Bader 计算后的CHGCAR(LCHARG=.TRUE.),要设置LAECHG=.TRUE.,NGX/Y/Z的设置是优化计算中OUTCAR 里面推荐的NGX/Y/Z值的2倍(比如,优化时OUTCAR 中WARNING: aliasing errors must be expected set NGX to 54 to avoid them,此时bader 计算中应设置NGX=108). 其他设置与优化时一致。

------------------------------------------- GGA+U

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LMAXMIX=4! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6

LDAU=.TURE.

LDAUTYPE=2

LDAUU=3 0 0

LDAUL=2 -1 -1

GGA+U设置,可从OUTCAR 中看出,

LDA+U is selected, type is set to LDAUTYPE = 2

angular momentum for each species LDAUL = 2 -1 -1

U (eV) for each species LDAUU = 3.0 0.0 0.0

J (eV) for each species LDAUJ = 0.0 0.0 0.0

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