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骑英奔腾

铜虫 (小有名气)

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帖子: 149
在线: 60.9小时
虫号: 2060971
注册: 2012-10-14
性别: GG
专业: 理论和计算化学

[求助] 做scf运算时遇到的问题

我现在在做一个加入范德华力作用的的scf运算，遇到错误。输入文件如下
&control
prefix='Au54Pdcor',
calculation = "scf",
   restart_mode='from_scratch',
pseudo_dir='//home_soft/home/caodp/pseudo',
outdir='/lustre/caodp/tmp',
tefield=.true.,
dipfield=.true.,
/
&system
ibrav=0,
nat=55,
ntyp=2,
ecutwfc = 40,
ecutrho = 400,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.002,
nspin = 2,
starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
edir=3,
eamp=0.d0,
london=.true.
london_rcut = 200,
london_s6 = 0.75,
/
&electrons
conv_thr = 1.0e-6,
mixing_mode='local-TF',
mixing_beta = 0.1D0,
/
CELL_PARAMETERS cubic
30.0  0.0  0.0
0.0 30.0  0.0
0.0  0.0 30.0
ATOMIC_SPECIES
Pd 106.42 Pd.pbe-nd-rrkjus.UPF
Au 197.00 Au.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Pd    0.071938538 0.249588674 0.059640896
Au    0.142030819 0.147095835 2.819787017
Au    0.902827800  -2.132527222 1.181622376
Au    -1.870324383  -1.276880907 1.292327500
Au    -1.913611132 1.624077362 1.399459874
Au    0.838577133 2.558631380 1.364434032
Au    2.572685565 0.241266780 1.231194752
Au    -0.687174135  -2.059737239  -1.245227610
Au    -2.430386747 0.262853998  -1.105814573
Au    -0.751095121 2.634056866  -1.065125330
Au    2.016358754 1.777601843  -1.172184728
Au    2.057059794  -1.117457847  -1.286433398
Au    -0.004788534 0.358651017  -2.700465652
Au    0.988721404  -2.317741092 4.059133484
Au    -1.858929265  -1.436334237 4.175205214
Au    -1.904784850 1.559273027 4.285307246
Au    0.931814757 2.525083346 4.250080238
Au    2.723186127 0.128787271 4.109646149
Au    3.504492311  -2.209711501 2.428288322
Au    -1.070388858  -3.784652050 2.483790309
Au    -3.976367188 0.093963314 2.713531903
Au    -1.180627606 4.044094162 2.788058809
Au    3.439762010 2.619311123 2.610892965
Au    2.978622004  -3.609179024  -0.169511975
Au    0.148176812  -4.592625901  -0.127145943
Au    -2.712483671  -3.704113916  -0.017371550
Au    -4.513651439  -1.306220561 0.130033657
Au    -4.556458532 1.685489941 0.233597877
Au    -2.813156583 4.127550718 0.279568327
Au    0.017557753 5.093758575 0.242991080
Au    2.867482995 4.206505343 0.137509887
Au    4.654600305 1.820794553  -0.001285061
Au    4.700181920  -1.160309030  -0.123119668
Au    1.333947495  -3.540644212  -2.674838894
Au    -3.289350566  -2.115537419  -2.485979736
Au    -3.351001763 2.722394505  -2.307816747
Au    1.229528679 4.281749293  -2.370655823
Au    4.113051359 0.414679210  -2.607094249
Au    -0.781600435  -2.022335910  -4.130611850
Au    -2.588824110 0.369442621  -3.985621823
Au    -0.856948728 2.824235835  -3.944324224
Au    1.993333583 1.942436540  -4.057769281
Au    2.035693932  -1.046619664  -4.177310419
Au    0.212654970 0.042911602 5.553626561
Au    1.731309909  -4.486635005 2.288315572
Au    -3.790099816  -2.793243076 2.508810482
Au    -3.877098215 2.991878248 2.716455351
Au    1.595686428 4.846223422 2.653576458
Au    5.051867128 0.232555525 2.385037603
Au    -1.441321363  -4.347188799  -2.529723464
Au    -4.906958897 0.279468667  -2.261225216
Au    -1.559661948 4.996801635  -2.177465106
Au    3.945026950 3.288231391  -2.388093725
Au    4.020644612  -2.470935566  -2.614290522
Au    -0.091011964 0.473241556  -5.435772372
K_POINTS gamma

crash的内容

   task #       0
   from  init_london  : error #       2
   atom Au  not found
向各位请教，谢谢！！

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