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soarsun

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虫号: 591792
注册: 2008-09-03

[交流] 【求助】gaussian PBC 计算出错

用PBC计算ilmenite的时候出错，好像是periodic transition的时候出错，详见下面的log文件。谢谢！

==============================================================================
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
588 basis functions,  1446 primitive gaussians, 648 cartesian basis functions
216 alpha electrons    216 beta electrons
   nuclear repulsion energy    10218.2939546590 Hartrees.
NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F
FOutLm=  100.00.
Periodicity:                         1             1             1
Max integer dimensions:             11             11             4
PBC vector 1 X=    9.6157 Y= 0.0000 Z= 0.0000
PBC vector 2 X= -4.8078 Y= 8.3274 Z= 0.0000
PBC vector 3 X=    0.0000 Y= 0.0000 Z= 26.6177
  Recp vector 1 X=    0.1040 Y= 0.0600 Z= 0.0000
  Recp vector 2 X=    0.0000 Y= 0.1201 Z= 0.0000
  Recp vector 3 X=    0.0000 Y= 0.0000 Z= 0.0376
Generated k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 1
Using k point mesh (from -Pi to Pi):
K space mesh: X=    28 Y=    28 Z=    10
A half-cell shift: 1
CountK=T Total number of k points:    0
CountK=T Total number of k points: 3920
STVDrv-2 allocation failure:  iend,mxcore=1480780942  41943040
Error termination via Lnk1e in C:\G03W\l302.exe at Thu Feb 11 14:44:41 2010.
Job cpu time:  0 days  0 hours  1 minutes  9.0 seconds.
File lengths (MBytes):  RWF=    36 Int=    0 D2E=    0 Chk=    1 Scr=    1

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soarsun

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输入文件如下：

%chk=FeTiO3-periodic-2.chk
%mem=40MW
%nproc=1
# opt b3lyp gen pseudo=read

Title Card Required

0 1
Fe                0.00000000 0.00000000 5.00556414
Ti                0.00000000 0.00000000 2.06211720
O                1.55588007 0.10276386 3.45179263
Fe                0.00000000 0.00000000 9.07993586
Fe                2.54420000 1.46889455 9.70073080
Fe                2.54420000 1.46889455 13.77510253
Fe                0.00000000 2.93778911 0.31039747
Fe                0.00000000 2.93778911 4.38476920
Ti                0.00000000 0.00000000 12.02338280
Ti                2.54420000 1.46889455 6.75728387
Ti                2.54420000 1.46889455 2.63304947
Ti                0.00000000 2.93778911 11.45245053
Ti                0.00000000 2.93778911 7.32821613
O                4.22146385 1.29604973 3.45179263
O                1.85525608 3.00787007 3.45179263
O                0.98831993 4.30391980 10.63370737
O                -1.67726385 3.11063393 10.63370737
O                0.68894392 1.39881360 10.63370737
O                4.10008007 1.57165842 8.14695930
O                1.67726385 2.76494429 8.14695930
O                1.85525608 0.07008096 8.14695930
O                0.98831993 1.36613069 1.24337404
O                3.41113615 0.17284482 1.24337404
O                3.23314392 2.86770815 1.24337404
O                1.55588007 3.04055297 12.84212596
O                -0.86693615 4.23383884 12.84212596
O                -0.68894392 1.53897551 12.84212596
O                -1.55588007 2.83502525 5.93854070
O                0.86693615 1.64173938 5.93854070
O                0.68894392 4.33660271 5.93854070
Tv                5.08840000 0.00000000 0.00000000
Tv             -2.54420000 4.40668366 0.00000000
Tv                0.00000000 0.00000000 14.08550000

Fe 0
6-31G(d)
****
O 0
6-31G(d)
****
Ti 0
LanL2DZ
****