| 查看: 749 | 回复: 9 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】优化时L302出错
|
|||
|
优化时L302出错。请各位大虾帮忙看看。 输出结果最后一小段如下： (Enter g:\tools\Gaussian 03\l302.exe) FOutLm= 100.00. Periodicity: 1 1 1 Max integer dimensions: 5 5 5 PBC vector 1 X= 20.0878 Y= 0.0000 Z= 0.0000 PBC vector 2 X= 0.0000 Y= 20.0878 Z= 0.0000 PBC vector 3 X= 0.0000 Y= 0.0000 Z= 20.0878 Recp vector 1 X= 0.0498 Y= 0.0000 Z= 0.0000 Recp vector 2 X= 0.0000 Y= 0.0498 Z= 0.0000 Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0498 Generated k point mesh (from -Pi to Pi): K space mesh: X= 14 Y= 14 Z= 14 A half-cell shift: 1 Using k point mesh (from -Pi to Pi): K space mesh: X= 14 Y= 14 Z= 14 A half-cell shift: 1 CountK=T Total number of k points: 0 CountK=T Total number of k points: 1372 NPDir=3 NMtPBC= 1051 NCelOv= 235 NCel= 1051 NClECP= 235 NCelD= 235 NCelK= 1051 NCelE2= 1051 NClLst= 117 CellRange= 100.0. MDV < 1 in IniBc0. Error termination via Lnk1e in g:\tools\Gaussian 03\l302.exe at Wed Nov 19 15:59:16 2008. Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 3362 Int= 0 D2E= 0 Chk= 1 Scr= 1 哪位能帮忙看看啊，在这谢谢了～～！ |
回复此楼» 猜你喜欢
求助Cu2+1O的CIF文件(PDF: 05-0667)
已经有1人回复
-
KAUST（阿卜杜拉国王科技大学）MXene 器件方向博士后招聘
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有217人回复
-
沙特阿拉伯阿卜杜拉国王科技大学（KAUST）电池方向博士后招聘
已经有0人回复
-
福州大学新能源材料与工程研究院招收2026年入学博士
已经有0人回复
-
南通大学电气与自动化学院2026年优秀博士招聘公告
已经有0人回复
-
国家级人才课题组招收2026年入学博士
已经有2人回复
-
【陕西师范大学】催化化学方向招收2026年博士研究生1名（申请-考核）
已经有3人回复
-
中国水产科学研究院黄海水产研究所博士后科研工作站2026年博士后招收公告
已经有0人回复
-
大连海事大学国家级人才团队2026年博士研究生招生启事（氢能）
已经有10人回复
-
海南师范大学2026年博士研究生招收 (在职想提升学历人员可报考) 申请考核制
已经有0人回复
6楼2008-11-21 21:56:05
2楼2008-11-20 18:52:29
3楼2008-11-20 20:17:12
输入文件见此
|
%chk=Dy2O3(I213) #P HF/CEP-4G Opt=Tight Dy2O3(I213) 0 1 Dy 2.65750000 2.65750000 2.65750000 Dy 0.22323000 0.00000000 2.65750000 Dy 5.76146000 0.00000000 2.65750000 O 1.32875000 1.43505000 4.19885000 O 1.06300000 3.80554000 3.96499000 Dy 7.97250000 2.65750000 2.65750000 Dy 2.65750000 7.97250000 2.65750000 Dy 7.97250000 7.97250000 2.65750000 Dy 2.65750000 7.97250000 7.97250000 Dy 7.97250000 7.97250000 7.97250000 Dy 7.97250000 2.65750000 7.97250000 Dy 2.65750000 2.65750000 7.97250000 Dy 10.40677000 5.31500000 2.65750000 Dy 2.65750000 0.22323000 0.00000000 Dy 7.97250000 5.09177000 0.00000000 Dy 2.65750000 10.40677000 5.31500000 Dy 7.97250000 5.53823000 5.31500000 Dy 0.00000000 2.65750000 0.22323000 Dy 0.00000000 7.97250000 5.09177000 Dy 5.31500000 7.97250000 5.53823000 Dy 5.53823000 5.31500000 7.97250000 Dy 5.09177000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 10.40677000 Dy 4.86854000 5.31500000 2.65750000 Dy 2.65750000 5.76146000 0.00000000 Dy 7.97250000 10.18354000 0.00000000 Dy 2.65750000 4.86854000 5.31500000 Dy 7.97250000 0.44646000 5.31500000 Dy 0.00000000 2.65750000 5.76146000 Dy 0.00000000 7.97250000 10.18354000 Dy 5.31500000 7.97250000 0.44646000 Dy 0.44646000 5.31500000 7.97250000 Dy 10.18354000 0.00000000 7.97250000 Dy 5.31500000 2.65750000 4.86854000 O 9.30125000 3.87995000 4.19885000 O 1.32875000 9.19495000 1.11615000 O 9.30125000 6.75005000 1.11615000 O 4.19885000 1.32875000 1.43505000 O 6.43115000 3.98625000 1.43505000 O 4.19885000 9.30125000 3.87995000 O 6.43115000 6.64375000 3.87995000 O 1.43505000 4.19885000 1.32875000 O 1.43505000 6.43115000 3.98625000 O 9.19495000 9.51385000 3.98625000 O 3.87995000 6.43115000 6.64375000 O 6.64375000 6.75005000 9.51385000 O 3.98625000 9.19495000 9.51385000 O 6.64375000 3.87995000 6.43115000 O 3.98625000 1.43505000 6.43115000 O 9.51385000 6.64375000 6.75005000 O 1.11615000 9.30125000 6.75005000 O 9.51385000 3.98625000 9.19495000 O 1.11615000 1.32875000 9.19495000 O 6.75005000 9.51385000 6.64375000 O 6.75005000 1.11615000 9.30125000 O 3.87995000 4.19885000 9.30125000 O 9.19495000 1.11615000 1.32875000 O 9.56700000 1.50946000 3.96499000 O 1.06300000 6.82446000 1.35001000 O 9.56700000 9.12054000 1.35001000 O 3.96499000 1.06300000 3.80554000 O 6.66501000 4.25200000 3.80554000 O 3.96499000 9.56700000 1.50946000 O 6.66501000 6.37800000 1.50946000 O 3.80554000 3.96499000 1.06300000 O 3.80554000 6.66501000 4.25200000 O 6.82446000 9.27999000 4.25200000 O 1.50946000 6.66501000 6.37800000 O 6.37800000 9.12054000 9.27999000 O 4.25200000 6.82446000 9.27999000 O 6.37800000 1.50946000 6.66501000 O 4.25200000 3.80554000 6.66501000 O 9.27999000 6.37800000 9.12054000 O 1.35001000 9.56700000 9.12054000 O 9.27999000 4.25200000 6.82446000 O 1.35001000 1.06300000 6.82446000 O 9.12054000 9.27999000 6.37800000 O 9.12054000 1.35001000 9.56700000 O 1.50946000 3.96499000 9.56700000 O 6.82446000 1.35001000 1.06300000 Tv 10.63000000 0.00000000 0.00000000 Tv 0.00000000 10.63000000 0.00000000 Tv 0.00000000 0.00000000 10.63000000 |
4楼2008-11-21 11:58:13