24小时热门版块排行榜

返回列表

当前主题已经存档。

huabangou

应助: (幼儿园)
在线:
虫号: 665627

[交流] 【求助】求助输出文件的意思

对LaPO4进行优化,4个La原子,5个P原子,16个O原子,对称性是C2.输入文件:
%chk=25conventional
%mem=200MW
%nproc=1
# B3LYP/sdd opt test

Title Card Required

0 1
La                0.00000000 6.46932505 6.38058750
La                0.00000000 1.49648495 2.12686250
La                3.93761000 5.47938995 2.12686250
La                3.93761000 2.48642005 6.38058750
P                1.34539573 3.98290500 4.25372500
P                5.28300573 0.00000000 4.25372500
P                5.28300573 7.96581000 4.25372500
P                6.52982427 3.98290500 8.50745000
P                6.52982427 3.98290500 0.00000000
O                0.47592026 2.75509384 4.03856895
O                0.47592026 5.21071616 4.46888105
O                2.21588310 4.18761771 3.01245189
O                2.21588310 3.77819229 5.49499811
O                5.65933690 4.18761771 1.24127311
O                5.65933690 3.77819229 7.26617689
O                3.46168974 1.22781116 8.29229395
O                3.46168974 6.73799884 0.21515605
O                1.72172690 0.20471271 1.24127311
O                1.72172690 7.76109729 7.26617689
O                4.41353026 1.22781116 4.46888105
O                4.41353026 6.73799884 4.03856895
O                7.39929974 5.21071616 8.29229395
O                7.39929974 2.75509384 0.21515605
O                6.15349318 7.76109729 5.49499811
O                6.15349318 0.20471271 3.01245189
Tv                7.87522000 0.00000000 0.00000000
Tv                0.00000000 7.96581000 0.00000000
Tv                0.00000000 0.00000000 8.50745000
计算失败,输出文件的信息很少,最后是:
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
这是什么意思呢?

[ Last edited by huabangou on 2009-6-23 at 09:15 ]

回复此楼