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峰回路转1

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[交流] 最近用高斯计算a-Fe2o3晶体，总是出现l302.exe错误

最近用高斯计算a-Fe2o3晶体，总是出现l302.exe错误。应该是提示内存不够。我是用的是linux系统6G内存的。想问下计算这个构型需要多大的内存。希望不吝赐教！
%chk=/home/zhang/chk/afe2o3.chk
%mem=1500mw
%nprocshared=4
# opt freq b3lyp/6-31g(d) pbc temperature=293 nosymm

Title Card Required

0 1
Fe                0.00000000 0.00000000 4.89319160
O                1.54112420 0.00000000 3.44300000
Fe                0.00000000 0.00000000 1.99280840
Fe                0.00000000 0.00000000 8.87880840
Fe                0.00000000 0.00000000 11.77919160
Fe                2.51900000 1.45434533 9.48385827
Fe                2.51900000 1.45434533 6.58347507
Fe                2.51900000 1.45434533 13.46947507
Fe                2.51900000 1.45434533 2.59785827
Fe                0.00000000 2.90869066 0.30252493
Fe                0.00000000 2.90869066 11.17414173
Fe                0.00000000 2.90869066 4.28814173
Fe                0.00000000 2.90869066 7.18852493
O                -0.77056210 1.33465271 3.44300000
O                1.74843790 3.02838328 3.44300000
O                3.49687580 0.00000000 10.32900000
O                -1.74843790 3.02838328 10.32900000
O                0.77056210 1.33465271 10.32900000
O                4.06012420 1.45434533 8.03366667
O                1.74843790 2.78899804 8.03366667
O                1.74843790 0.11969262 8.03366667
O                0.97787580 1.45434533 1.14766667
O                3.28956210 0.11969262 1.14766667
O                3.28956210 2.78899804 1.14766667
O                1.54112420 2.90869066 12.62433333
O                -0.77056210 4.24334336 12.62433333
O                -0.77056210 1.57403795 12.62433333
O                -1.54112420 2.90869066 5.73833333
O                0.77056210 1.57403795 5.73833333
O                0.77056210 4.24334336 5.73833333
Tv                5.03800000 0.00000000 0.00000000
Tv             -2.51900000 4.36303598 0.00000000
Tv                0.00000000 0.00000000 13.77200000

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1楼 2013-05-14 22:54:54

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峰回路转1

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Symmetry turned off by external request.
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry Fe12O18
Framework group  C1[X(Fe12O18)]
Deg. of freedom 84
Full point group                C1    NOp 1
Standard basis: 6-31G(d) (6D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
702 basis functions,  1752 primitive gaussians, 738 cartesian basis functions
228 alpha electrons    228 beta electrons
   nuclear repulsion energy    11621.5473368838 Hartrees.
NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
FOutLm=  100.00.
Periodicity:                         1             1             1
Max integer dimensions:             13             13             4
PBC vector 1 X=    9.5204 Y= 0.0000 Z= 0.0000
PBC vector 2 X= -4.7602 Y= 8.2449 Z= 0.0000
PBC vector 3 X=    0.0000 Y= 0.0000 Z= 26.0253
  Recp vector 1 X=    0.1050 Y= 0.0606 Z= 0.0000
  Recp vector 2 X=    0.0000 Y= 0.1213 Z= 0.0000
  Recp vector 3 X=    0.0000 Y= 0.0000 Z= 0.0384
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
CountK=T Total number of k points:    0
CountK=T Total number of k points: 3924
Out-of-memory error in routine STVDrv-2 (IEnd= 2166817603 MxCore=    524288000)
Use %mem=2067MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in /home/zhang/g09/l302.exe at Tue May 14 22:46:44 2013.
Job cpu time:  0 days  0 hours  0 minutes 40.7 seconds.
File lengths (MBytes):  RWF=    32 Int=    0 D2E=    0 Chk=    1 Scr=    1

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2楼2013-05-14 22:58:38

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beefly

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小木虫: 金币+0.5, 给个红包，谢谢回帖
峰回路转1: 金币+1 2013-05-15 11:33:58

内存不够。看出错信息

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3楼2013-05-15 00:40:58

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3楼: Originally posted by beefly at 2013-05-15 00:40:58
内存不够。看出错信息

那请问计算晶体是否必须用pbc,好像很费内存嘛？能不能说说主要占内存的地方，希望不吝赐教，谢谢

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4楼2013-05-15 11:35:58

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beefly

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峰回路转1: 金币+1 2013-05-15 21:02:10

因为用了杂化泛函，即使换成平面波程序也非常耗时。用纯GGA+密度拟合可以降低计算量，但是纯GGA计算3d金属不可靠。不如改用LDA+U方法。

[ Last edited by beefly on 2013-5-16 at 00:48 ]

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5楼2013-05-15 20:09:33

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峰回路转1

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引用回帖:

5楼: Originally posted by beefly at 2013-05-15 20:09:33
因为用了杂化泛函，即换成平面波程序也非常耗时。用纯GGA+密度拟合可以降低计算量，但是纯GGA计算3d金属不可靠。不如改用LDA+U方法。

请问计算aFe2O3晶体真的这么耗内存吗？之前看过别人又算68个原子的。我这个才30个。而且1500MW已经不小吧？
还有下面的错误，希望帮帮忙！！
%chk=/home/zhang/chk/afe2o3.chk
%mem=1500mw
%nprocshared=4
# opt freq b3lyp/6-31g nosymm pbc

Title Card Required

0 1
Fe                0.00000000 0.00000000 4.89319160
O                1.54112420 0.00000000 3.44300000
Fe                0.00000000 0.00000000 1.99280840
Fe                0.00000000 0.00000000 8.87880840
Fe                0.00000000 0.00000000 11.77919160
Fe                2.51900000 1.45434533 9.48385827
Fe                2.51900000 1.45434533 6.58347507
Fe                2.51900000 1.45434533 13.46947507
Fe                2.51900000 1.45434533 2.59785827
Fe                0.00000000 2.90869066 0.30252493
Fe                0.00000000 2.90869066 11.17414173
Fe                0.00000000 2.90869066 4.28814173
Fe                0.00000000 2.90869066 7.18852493
O                -0.77056210 1.33465271 3.44300000
O                1.74843790 3.02838328 3.44300000
O                3.49687580 0.00000000 10.32900000
O                -1.74843790 3.02838328 10.32900000
O                0.77056210 1.33465271 10.32900000
O                4.06012420 1.45434533 8.03366667
O                1.74843790 2.78899804 8.03366667
O                1.74843790 0.11969262 8.03366667
O                0.97787580 1.45434533 1.14766667
O                3.28956210 0.11969262 1.14766667
O                3.28956210 2.78899804 1.14766667
O                1.54112420 2.90869066 12.62433333
O                -0.77056210 4.24334336 12.62433333
O                -0.77056210 1.57403795 12.62433333
O                -1.54112420 2.90869066 5.73833333
O                0.77056210 1.57403795 5.73833333
O                0.77056210 4.24334336 5.73833333
Tv                5.03800000 0.00000000 0.00000000
Tv             -2.51900000 4.36303598 0.00000000
Tv                0.00000000 0.00000000 13.77200000
输出如下
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry Fe12O18
Framework group  C1[X(Fe12O18)]
Deg. of freedom 84
Full point group                C1    NOp 1
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
510 basis functions,  1524 primitive gaussians, 510 cartesian basis functions
228 alpha electrons    228 beta electrons
   nuclear repulsion energy    11621.5473368838 Hartrees.
NAtoms= 30 NActive= 30 NUniq= 30 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
FOutLm=  100.00.
Periodicity:                         1             1             1
Max integer dimensions:             13             13             4
PBC vector 1 X=    9.5204 Y= 0.0000 Z= 0.0000
PBC vector 2 X= -4.7602 Y= 8.2449 Z= 0.0000
PBC vector 3 X=    0.0000 Y= 0.0000 Z= 26.0253
  Recp vector 1 X=    0.1050 Y= 0.0606 Z= 0.0000
  Recp vector 2 X=    0.0000 Y= 0.1213 Z= 0.0000
  Recp vector 3 X=    0.0000 Y= 0.0000 Z= 0.0384
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 0
CountK=T Total number of k points:    0
CountK=T Total number of k points: 3924
One-electron integrals computed using PRISM.
NBasis= 510 RedAO= T  NBF= 510
NBsUse= 509 1.00D-06 NBFU= 509
Not enough memory for dipole integrals, short by  3078358905 words.
Harris functional with IExCor=  205 diagonalized for initial guess.
RepCel:  MaxNCR= 1543 NClRep= 1543 NMtPBC= 3973.
HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=       0 IDoV= 2
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Dimensions of /B2/ exceeded in AtP2B2.
Error termination via Lnk1e in /home/zhang/g09/l401.exe at Tue May 14 09:35:29 2013.
Job cpu time:  2 days 16 hours 34 minutes 50.7 seconds.
File lengths (MBytes):  RWF=  43483 Int=    0 D2E=    0 Chk=    1 Scr=    1
没有查到过类似的错误，急呀！！

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6楼2013-05-15 21:01:40

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