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zhenfeili

铁虫 (小有名气)

应助: 0 (幼儿园)
金币: 73.6
散金: 1
帖子: 144
在线: 57.8小时
虫号: 922736
注册: 2009-12-08
专业: 生物电子学与生物信息处理

[交流] 【求助】错误提示已有1人参与

向linux提交作业，一会就算完了，
出现如下提示：
ERROR in cell_check_keywords: Exactly one of LATTICE_CART|LATTICE_ABC must be given

哪位兄台帮忙看看怎么回事？

.cell原文件为：
%BLOCK LATTICE_CART
   8.199999999999999    0.000000000000000    0.000000000000000
   0.000000000000000    8.199999999999999    0.000000000000000
   0.000000000000000    0.000000000000000    8.199999999999999
%ENDBLOCK LATTICE_CART

%BLOCK POSITIONS_FRAC
  N 0.2500000000000000  -0.0000000000000000  -0.0000000000000000
  N 0.2500000000000000 0.2500000000000000 0.2500000000000000
  N  -0.0000000000000000  -0.0000000000000000 0.2500000000000000
  N  -0.0000000000000000 0.2500000000000000  -0.0000000000000000
  N 0.7500000000000000  -0.0000000000000000  -0.0000000000000000
  N 0.7500000000000000 0.2500000000000000 0.2500000000000000
  N 0.5000000000000000  -0.0000000000000000 0.2500000000000000
  N 0.5000000000000000 0.2500000000000000  -0.0000000000000000
  N 0.2500000000000000 0.4999999999999999  -0.0000000000000000
  N 0.2500000000000000 0.7499999999999999 0.2500000000000000
  N  -0.0000000000000000 0.4999999999999999 0.2500000000000000
  N  -0.0000000000000000 0.7499999999999999  -0.0000000000000000
  N 0.7500000000000000 0.4999999999999999  -0.0000000000000000
  N 0.7500000000000000 0.7499999999999999 0.2500000000000000
  N 0.5000000000000000 0.4999999999999999 0.2500000000000000
  N 0.5000000000000000 0.7499999999999999  -0.0000000000000000
  N 0.2500000000000000  -0.0000000000000000 0.4999999999999999
  N 0.2500000000000000 0.2500000000000000 0.7499999999999999
  N  -0.0000000000000000  -0.0000000000000000 0.7499999999999999
  N  -0.0000000000000000 0.2500000000000000 0.4999999999999999
  N 0.7500000000000000  -0.0000000000000000 0.4999999999999999
  N 0.7500000000000000 0.2500000000000000 0.7499999999999999
  N 0.5000000000000000  -0.0000000000000000 0.7499999999999999
  N 0.5000000000000000 0.2500000000000000 0.4999999999999999
  N 0.2500000000000000 0.4999999999999999 0.4999999999999999
  N 0.2500000000000000 0.7499999999999999 0.7499999999999999
  N  -0.0000000000000000 0.4999999999999999 0.7499999999999999
  N  -0.0000000000000000 0.7499999999999999 0.4999999999999999
  N 0.7500000000000000 0.4999999999999999 0.4999999999999999
  N 0.7500000000000000 0.7499999999999999 0.7499999999999999
  N 0.5000000000000000 0.4999999999999999 0.7499999999999999
  N 0.5000000000000000 0.7499999999999999 0.4999999999999999
Cr 0.5000000000000000 0.4999999999999999 0.4999999999999999
Ga  -0.0000000000000000  -0.0000000000000000  -0.0000000000000000
Ga  -0.0000000000000000 0.2500000000000000 0.2500000000000000
Ga 0.2500000000000000  -0.0000000000000000 0.2500000000000000
Ga 0.2500000000000000 0.2500000000000000  -0.0000000000000000
Ga 0.5000000000000000  -0.0000000000000000  -0.0000000000000000
Ga 0.5000000000000000 0.2500000000000000 0.2500000000000000
Ga 0.7500000000000000  -0.0000000000000000 0.2500000000000000
Ga 0.7500000000000000 0.2500000000000000  -0.0000000000000000
Ga  -0.0000000000000000 0.4999999999999999  -0.0000000000000000
Ga  -0.0000000000000000 0.7499999999999999 0.2500000000000000
Ga 0.2500000000000000 0.4999999999999999 0.2500000000000000
Ga 0.2500000000000000 0.7499999999999999  -0.0000000000000000
Ga 0.5000000000000000 0.4999999999999999  -0.0000000000000000
Ga 0.5000000000000000 0.7499999999999999 0.2500000000000000
Ga 0.7500000000000000 0.4999999999999999 0.2500000000000000
Ga 0.7500000000000000 0.7499999999999999  -0.0000000000000000
Ga  -0.0000000000000000  -0.0000000000000000 0.4999999999999999
Ga  -0.0000000000000000 0.2500000000000000 0.7499999999999999
Ga 0.2500000000000000  -0.0000000000000000 0.7499999999999999
Ga 0.2500000000000000 0.2500000000000000 0.4999999999999999
Ga 0.5000000000000000  -0.0000000000000000 0.4999999999999999
Ga 0.5000000000000000 0.2500000000000000 0.7499999999999999
Ga 0.7500000000000000  -0.0000000000000000 0.7499999999999999
Ga 0.7500000000000000 0.2500000000000000 0.4999999999999999
Ga  -0.0000000000000000 0.4999999999999999 0.4999999999999999
Ga  -0.0000000000000000 0.7499999999999999 0.7499999999999999
Ga 0.2500000000000000 0.4999999999999999 0.7499999999999999
Ga 0.2500000000000000 0.7499999999999999 0.4999999999999999
Ga 0.5000000000000000 0.7499999999999999 0.7499999999999999
Ga 0.7500000000000000 0.4999999999999999 0.7499999999999999
Ga 0.7500000000000000 0.7499999999999999 0.4999999999999999
%ENDBLOCK POSITIONS_FRAC

%BLOCK KPOINTS_LIST
0.3333333333333333 0.3333333333333333 0.3333333333333334    0.074074074074074
0.3333333333333333 0.3333333333333333 0.0000000000000000    0.074074074074074
0.3333333333333333 0.3333333333333333  -0.3333333333333333    0.074074074074074
0.3333333333333333 0.0000000000000000 0.3333333333333334    0.074074074074074
0.3333333333333333 0.0000000000000000 0.0000000000000000    0.074074074074074
0.3333333333333333 0.0000000000000000  -0.3333333333333333    0.074074074074074
0.3333333333333333  -0.3333333333333333 0.3333333333333334    0.074074074074074
0.3333333333333333  -0.3333333333333333 0.0000000000000000    0.074074074074074
0.3333333333333333  -0.3333333333333333  -0.3333333333333333    0.074074074074074
0.0000000000000000 0.3333333333333333 0.3333333333333334    0.074074074074074
0.0000000000000000 0.3333333333333333 0.0000000000000000    0.074074074074074
0.0000000000000000 0.3333333333333333  -0.3333333333333333    0.074074074074074
0.0000000000000000 0.0000000000000000 0.3333333333333334    0.074074074074074
0.0000000000000000 0.0000000000000000 0.0000000000000000    0.037037037037037
%ENDBLOCK KPOINTS_LIST

%BLOCK CELL_CONSTRAINTS
   1    2    3
   4    5    6
%ENDBLOCK CELL_CONSTRAINTS

FIX_COM : false
%BLOCK IONIC_CONSTRAINTS
%ENDBLOCK IONIC_CONSTRAINTS

%BLOCK EXTERNAL_PRESSURE
0.0000000000 0.0000000000 0.0000000000
                  0.0000000000 0.0000000000
                                 0.0000000000
%ENDBLOCK EXTERNAL_PRESSURE

%BLOCK SPECIES_MASS
   N    14.0069999695
   Cr    51.9959983826
   Ga    69.7350006104
%ENDBLOCK SPECIES_MASS

%BLOCK SPECIES_POT
   N  N_00PBE.usp
   Cr  Cr_00PBE.usp
   Ga  Ga_00PBE.usp
%ENDBLOCK SPECIES_POT

%BLOCK SPECIES_LCAO_STATES
   N       2
   Cr       5
   Ga       4
%ENDBLOCK SPECIES_LCAO_STATES

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1楼 2011-01-20 10:20:39

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zzy870720z

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