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hy1987007

木虫 (著名写手)

应助: 12 (小学生)
金币: 20203.7
散金: 2
红花: 2
帖子: 2555
在线: 459小时
虫号: 1560286
注册: 2012-01-02
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 截断能测试

测试截断能，发些到90Ry都没有收敛
32  total energy             = -525.63704651 Ry
34  total energy             = -526.31383806 Ry
36  total energy             = -526.88757969 Ry
38  total energy             = -527.38765500 Ry
40  total energy             = -527.83299363 Ry
42  total energy             = -528.22002913 Ry
44  total energy             = -528.57466912 Ry
46  total energy             = -528.88604075 Ry
48  total energy             = -529.16455667 Ry
60  total energy             = -530.29438591 Ry
70  total energy             = -530.74965918 Ry
80  total energy             = -530.99867823 Ry
90  total energy             = -531.11640615 Ry

可别人VASP里面的到38Ry就收敛了
我用的是norm-conserving pseudopotentials，换了其他的赝势也要超过100Ry才收敛
这么大的差别正常吗，还是有的参数弄错了？请多多指教！

&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = './',
outdir    = './'
wfcdir    = './'
prefix='a',
nstep = 200,
verbosity = 'high'
wf_collect = .true.
/
&system
ibrav = 0,
nat= 50, ntyp= 6,
ecutwfc = 38
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
diagonalization = 'david'
/
CELL_PARAMETERS {angstrom}
18.58 0    0
0       6.267  0
0       0    6.466
ATOMIC_SPECIES
  Pb 207.2  Pb.rel-pbe-n-nc.UPF
  I  126.9  I.rel-pbe-n-nc.UPF
  S  32.065 S.rel-pbe-n-nc.UPF
  C  12.017 C.rel-pbe-nc.UPF
  N  14.006 N.rel-pbe-nc.UPF
  H  1.007  H.rel-pbe-n-nc.UPF
ATOMIC_POSITIONS {crystal}
Pb    0.500000000 0.394727599 0.217545602
Pb    -0.000000000 0.605272431 0.717545631
I       0.500000000 0.884561011 0.296939592
I       0.000000000 0.115438989 0.796939592
I       0.500000000 0.344483771 0.733856670
I    -0.000000000 0.655516259 0.233856640
S       0.343479961 0.321804295 0.220015148
S       0.156520039 0.678195675 0.720015133
S       0.843479931 0.678195675 0.720015133
S       0.656520069 0.321804295 0.220015148
C       0.311365212 0.561857292 0.267952701
C       0.188634788 0.438142708 0.767952701
C       0.811365242 0.438142708 0.767952701
C       0.688634758 0.561857292 0.267952701
C       0.358918877 0.845233902 0.813741632
C       0.141081123 0.154766083 0.313741632
C       0.858918877 0.154766083 0.313741632
C       0.641081123 0.845233902 0.813741632
N       0.287089254 0.737337360 0.302407531
N       0.212910746 0.262662640 0.802407561
N       0.787089284 0.262662640 0.802407561
N       0.712910716 0.737337360 0.302407531
N       0.335805706 0.010666556 0.649089402
N       0.164194294 0.989333448 0.149089402
N       0.835805706 0.989333448 0.149089402
N       0.664194294 0.010666556 0.649089402
H       0.292551441 0.107328769 0.703937407
H       0.207448559 0.892671261 0.203937407
H       0.792551411 0.892671261 0.203937407
H       0.707448589 0.107328769 0.703937407
H       0.318986940 0.929479720 0.512734746
H       0.181013060 0.070520276 0.012734746
H       0.818986940 0.070520276 0.012734746
H       0.681013060 0.929479720 0.512734746
H       0.379460721 0.111293329 0.612489917
H       0.120539279 0.888706679 0.112489917
H       0.879460691 0.888706679 0.112489917
H       0.620539309 0.111293329 0.612489917
H       0.379992995 0.930697521 0.949130018
H       0.120007005 0.069302501 0.449130018
H       0.879992965 0.069302501 0.449130018
H       0.620007035 0.930697521 0.949130018
H       0.401037203 0.743481616 0.746125985
H       0.098962797 0.256518369 0.246125985
H       0.901037233 0.256518369 0.246125985
H       0.598962767 0.743481616 0.746125985
H       0.311406405 0.750091955 0.855379639
H       0.188593595 0.249908060 0.355379639
H       0.811406405 0.249908060 0.355379639
H       0.688593595 0.750091955 0.855379639
K_POINTS {automatic}
1 4 4 0 0 0

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