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标题: 关于超导计算遇到的问题 [打印本页]

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Author: linuxprobe 时间: 2016-5-4 21:21
标题: 关于超导计算遇到的问题
sob老师您好，请教一个问题：在做超导计算时，做自洽计算过程中，scf.in输入文件中的K点是如何选取的呢？
给出两个scf.in输入文件：
&control
calculation    = 'scf'
restart_mode  = 'from_scratch',
prefix             = 'aluminum',
pseudo_dir    = './',
outdir             = './',
/
&system
ibrav             =  2,
celldm(1)       = 7.5,
nat                = 1,
ntyp             = 1,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr    =  1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al  26.98 $ps1
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16  0 0 0

第二个输入文件：
&control
calculation='scf',
restart_mode='from_scratch',
prefix='SH3'
pseudo_dir       =       '.',
outdir='./tmp'
tstress=.t.,
tprnfor=.t.,
/
&system
ibrav       =       0,       celldm(1)       =       1.8897268777743552,
nat=       4,       ntyp=2,
ecutwfc=80,       ecutrho=1000
occupations='smearing',smearing='gaussian',       degauss=0.05
la2f=.true.,
/
&electrons
mixing_beta       = 0.7
conv_thr          =  1.0d-8
/
ATOMIC_SPECIES
S       32.06       S.pbe-van_bm.UPF.txt
H       1.008       H.pbe-van_bm.UPF.txt
ATOMIC_POSITIONS       {crystal}
S                0.0000000000000000                0.0000000000000000                0.0000000000000000
H                0.5000000000000000                0.5000000000000000                0.0000000000000000
H                0.0000000000000000                0.5000000000000000                0.5000000000000000
H                0.5000000000000000                0.0000000000000000                0.5000000000000000
K_POINTS       {       automatic       }
32       32       32                                                       0       0       0

这两个一个是16 16 16 一个是32 32 32，请问这样的选取依据是什么呢？谢谢您

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