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Tom_LXD

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专业: 材料化学

[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～～！

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1楼 2008-11-19 16:02:11

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Tom_LXD

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晕啊～～怎么没人回复啊～～

谁能帮帮我啊，我算的是重原子氧化物。晶体数据直接从数据库里导出的
使用HF从头算法和CEP-4G基组 Opt=Tight……

谁帮帮我啊～～～！

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2楼2008-11-20 18:52:29

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jghe

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应助: 10 (幼儿园)
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性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 量子化学

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zzgyb(金币+2,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

从这个输出文件看不出来问题，看看你的输入文件

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3楼2008-11-20 20:17:12

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Tom_LXD

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专业: 材料化学

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

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4楼2008-11-21 11:58:13

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jghe

金虫 (著名写手)

应助: 10 (幼儿园)
贵宾: 0.225
金币: 112.2
散金: 5
红花: 3
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性别: GG
专业: 凝聚态物性 II ：电子结构
管辖: 量子化学

★ ★ ★ ★ ★
Tom_LXD(金币+3,VIP+0):很认真，很热心，谢谢～～！
lei0736(金币+2,VIP+0):谢谢

怎么O 也用CEP-4G  基组, Dy用Gaussain 很难算阿。你还是周期体系阿，你的计算机有多大内存？
我帮你重写一下吧
%chk=Dy2O3(I213)
#P HF/gen Opt  pseudo=read

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

Dy 0
CEP-4G
****
O 0
6-31G
****

Dy 0
CEP-4G

如果还不行，就先把周期体系条件去掉，看看会不会出错？

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5楼2008-11-21 20:49:13

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Tom_LXD

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专业: 材料化学

谢谢

谢谢了
O貌似是不能用ECP做。
我内存2G，勉强能跑动
这就运行下。
先谢谢了

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6楼2008-11-21 21:56:05

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Tom_LXD

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还是不行……

引用回帖:

Originally posted by jghe at 2008-11-21 20:49:
怎么O 也用CEP-4G  基组, Dy用Gaussain 很难算阿。你还是周期体系阿，你的计算机有多大内存？
我帮你重写一下吧
%chk=Dy2O3(I213)
#P HF/gen Opt  pseudo=read

Dy2O3(I213)

0 1
Dy                2. ...

还是不行啊～～～～

(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 Fri Nov 21 22:03:41 2008.
Job cpu time:  0 days  0 hours  5 minutes  5.0 seconds.
File lengths (MBytes):  RWF= 2699 Int=    0 D2E=    0 Chk=    1 Scr=    1

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7楼2008-11-21 22:04:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖