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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » MS » 【求助】错误提示
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zhenfeili

铁虫 (小有名气)

[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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