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【求助】gaussian PBC 计算出错
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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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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 **** |
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