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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 第一性原理 » MS » 【求助】錯誤提示
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zhenfeili鐵蟲 (小有名氣)
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[交流]
【求助】錯誤提示 已有1人參與
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向linux提交作業(yè)，一會就算完了， 出現(xiàn)如下提示： ERROR in cell_check_keywords: Exactly one of LATTICE_CART|LATTICE_ABC must be given 哪位兄臺幫忙看看怎么回事？ .cell原文件為： %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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