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huabangou

应助: (幼儿园)
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虫号: 665627

[交流] 【求助】求助输出文件的意思

输入文件:
%chk=13 chu TV
%mem=200MW
%nproc=1

# opt b3lyp/gen guess=indo SCF=Sleazy test

0 2
La                   1.05217 1.05217 2.12686
La                   4.54857 4.54857 6.38059
P                   1.84354 3.7572 0.
P                   3.7572 1.84354 4.25373
O                   1.3684 4.52021 1.24127
O                   1.59863 2.27557 0.21516
O                   2.27557 1.59863 4.03857
O                   4.52021 1.3684 3.01245
O                   4.00211 3.32517 4.46888
O                   4.23234 1.08053 5.495
O                   3.32517 4.00211 8.29229
O                   1.08053 4.23234 7.26618
P                   1.84354 3.7572 8.50745
Tv                   5.60074 0.       0.
Tv                   0.       5.60074 0.
Tv                   0.       0.       8.50745
部分输出文件:
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.

Generated k point mesh (from -Pi to Pi):
K space mesh: X=    24 Y=    24 Z=    16
A half-cell shift: 1
Using k point mesh (from -Pi to Pi):
K space mesh: X=    24 Y=    24 Z=    16
A half-cell shift: 1
CountK=T Total number of k points:    0
CountK=T Total number of k points: 4608
STVDrv-2 allocation failure:  iend,mxcore= 922279408 209715200

计算失败N多次了,但是从来没见过这种信息,大家能不能帮着分析下

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