计算化学公社
标题: 对氧化铜进行结构优化时出现L301错误 [打印本页]
作者Author: biiio 时间: 2024-9-25 09:22
标题: 对氧化铜进行结构优化时出现L301错误
求助：请问在对氧化铜进行结构优化时出现L301错误，之前用单胞可以进行计算，扩胞之后就算不下去了(vasp学校好像用不了，只能用gauss算)
(, 下载次数 Times of downloads: 1)
输入文件如下：
%nprocshared=40
%mem=40GB
%chk=C:\Users\Administrator\Desktop\WJH\CuO-10.chk
#p opt=(gdiis,maxstep=5,notrustupdate) freq genecp pbe1pbe
Molecule Name
0 1
Cu -1 3.06260000 3.03340000 2.58820000
Cu -1 3.01340000 3.03340000 12.94080000
Cu -1 3.03800000 3.03340000 7.76450000
Cu 0 15.36190000 3.03340000 2.58820000
Cu 0 15.36190000 7.07790000 2.58820000
Cu 0 15.31280000 3.03340000 12.94080000
Cu 0 15.31280000 7.07790000 12.94080000
Cu 0 15.33740000 3.03340000 7.76450000
Cu 0 15.33740000 7.07790000 7.76450000
Cu 0 11.26220000 3.03340000 2.58820000
Cu -1 11.26220000 7.07790000 2.58820000
Cu 0 11.21300000 3.03340000 12.94080000
Cu -1 11.21300000 7.07790000 12.94080000
Cu 0 11.23760000 3.03340000 7.76450000
Cu -1 11.23760000 7.07790000 7.76450000
Cu -1 7.16240000 3.03340000 2.58820000
Cu -1 7.16240000 7.07790000 2.58820000
Cu -1 7.11320000 3.03340000 12.94080000
Cu -1 7.11320000 7.07790000 12.94080000
Cu -1 7.13780000 3.03340000 7.76450000
Cu -1 7.13780000 7.07790000 7.76450000
Cu 0 19.43720000 3.03340000 7.76450000
Cu 0 19.43720000 7.07790000 7.76450000
Cu 0 19.46170000 3.03340000 2.58820000
Cu 0 19.46170000 7.07790000 2.58820000
Cu 0 19.41260000 3.03340000 12.94080000
Cu 0 19.41260000 7.07790000 12.94080000
Cu -1 3.02570000 1.01110000 10.35270000
Cu -1 3.05030000 1.01110000 5.17630000
Cu 0 19.42490000 5.05570000 10.35270000
Cu 0 19.44950000 5.05570000 5.17630000
Cu 0 15.32510000 1.01110000 10.35270000
Cu 0 15.32510000 5.05570000 10.35270000
Cu 0 15.34970000 1.01110000 5.17630000
Cu 0 15.34970000 5.05570000 5.17630000
Cu 0 11.22530000 1.01110000 10.35270000
Cu -1 11.22530000 5.05570000 10.35270000
Cu 0 11.24990000 1.01110000 5.17630000
Cu -1 11.24990000 5.05570000 5.17630000
Cu -1 7.12550000 1.01110000 10.35270000
Cu -1 7.12550000 5.05570000 10.35270000
Cu -1 7.15010000 1.01110000 5.17630000
Cu -1 7.15010000 5.05570000 5.17630000
Cu -1 1.01270000 1.01110000 2.58820000
Cu -1 0.96350000 1.01110000 12.94080000
Cu -1 0.98810000 1.01110000 7.76450000
Cu 0 17.41180000 1.01110000 2.58820000
Cu 0 17.41180000 5.05570000 2.58820000
Cu 0 17.36270000 1.01110000 12.94080000
Cu 0 17.36270000 5.05570000 12.94080000
Cu 0 17.38730000 1.01110000 7.76450000
Cu 0 17.38730000 5.05570000 7.76450000
Cu 0 13.31210000 1.01110000 2.58820000
Cu 0 13.31210000 5.05570000 2.58820000
Cu 0 13.26290000 1.01110000 12.94080000
Cu 0 13.26290000 5.05570000 12.94080000
Cu 0 13.28750000 1.01110000 7.76450000
Cu 0 13.28750000 5.05570000 7.76450000
Cu 0 9.21230000 1.01110000 2.58820000
Cu -1 9.21230000 5.05570000 2.58820000
Cu 0 9.16310000 1.01110000 12.94080000
Cu -1 9.16310000 5.05570000 12.94080000
Cu 0 9.18770000 1.01110000 7.76450000
Cu -1 9.18770000 5.05570000 7.76450000
Cu -1 5.11250000 1.01110000 2.58820000
Cu -1 5.11250000 5.05570000 2.58820000
Cu -1 5.06330000 1.01110000 12.94080000
Cu -1 5.06330000 5.05570000 12.94080000
Cu -1 5.08790000 1.01110000 7.76450000
Cu -1 5.08790000 5.05570000 7.76450000
Cu 0 17.37500000 3.03340000 10.35270000
Cu 0 17.37500000 7.07790000 10.35270000
Cu 0 17.39960000 3.03340000 5.17630000
Cu 0 17.39960000 7.07790000 5.17630000
Cu 0 13.27520000 3.03340000 10.35270000
Cu -1 13.27520000 7.07790000 10.35270000
Cu 0 13.29980000 3.03340000 5.17630000
Cu -1 13.29980000 7.07790000 5.17630000
Cu -1 9.17540000 3.03340000 10.35270000
Cu -1 9.17540000 7.07790000 10.35270000
Cu -1 9.20000000 3.03340000 5.17630000
Cu -1 9.20000000 7.07790000 5.17630000
Cu -1 5.07560000 3.03340000 10.35270000
Cu -1 5.10020000 3.03340000 5.17630000
O -1 2.03150000 4.03840000 3.88230000
O -1 1.98230000 4.03840000 14.23490000
O -1 2.00690000 4.03840000 9.05860000
O 0 18.43070000 4.03840000 3.88230000
O 0 18.43070000 8.08290000 3.88230000
O 0 18.38150000 4.03840000 14.23490000
O 0 18.38150000 8.08290000 14.23490000
O 0 18.40610000 4.03840000 9.05860000
O 0 18.40610000 8.08290000 9.05860000
O 0 14.33090000 4.03840000 3.88230000
O -1 14.33090000 8.08290000 3.88230000
O 0 14.28170000 4.03840000 14.23490000
O -1 14.28170000 8.08290000 14.23490000
O 0 14.30630000 4.03840000 9.05860000
O -1 14.30630000 8.08290000 9.05860000
O -1 10.23110000 4.03840000 3.88230000
O -1 10.23110000 8.08290000 3.88230000
O -1 10.18190000 4.03840000 14.23490000
O -1 10.18190000 8.08290000 14.23490000
O -1 10.20650000 4.03840000 9.05860000
O -1 10.20650000 8.08290000 9.05860000
O -1 6.13130000 4.03840000 3.88230000
O -1 6.13130000 8.08290000 3.88230000
O -1 6.08210000 4.03840000 14.23490000
O -1 6.08210000 8.08290000 14.23490000
O -1 6.10670000 4.03840000 9.05860000
O -1 6.10670000 8.08290000 9.05860000
O -1 2.04380000 0.00620000 1.29410000
O -1 2.04380000 4.05070000 1.29410000
O -1 1.99460000 0.00620000 11.64680000
O -1 1.99460000 4.05070000 11.64680000
O -1 2.01920000 0.00620000 6.47040000
O -1 2.01920000 4.05070000 6.47040000
O 0 18.44290000 4.05070000 1.29410000
O 0 18.39380000 4.05070000 11.64680000
O 0 18.41840000 0.00620000 6.47040000
O 0 18.41840000 4.05070000 6.47040000
O 0 14.34310000 0.00620000 1.29410000
O 0 14.34310000 4.05070000 1.29410000
O 0 14.29400000 0.00620000 11.64680000
O 0 14.29400000 4.05070000 11.64680000
O 0 14.31860000 0.00620000 6.47040000
O 0 14.31860000 4.05070000 6.47040000
O 0 10.24330000 0.00620000 1.29410000
O -1 10.24330000 4.05070000 1.29410000
O 0 10.19420000 0.00620000 11.64680000
O -1 10.19420000 4.05070000 11.64680000
O 0 10.21880000 0.00620000 6.47040000
O -1 10.21880000 4.05070000 6.47040000
O -1 6.14360000 0.00620000 1.29410000
O -1 6.14360000 4.05070000 1.29410000
O -1 6.09440000 0.00620000 11.64680000
O -1 6.09440000 4.05070000 11.64680000
O -1 6.11900000 0.00620000 6.47040000
O -1 6.11900000 4.05070000 6.47040000
O -1 -0.01840000 2.01610000 3.88230000
O -1 -0.06760000 2.01610000 14.23490000
O -1 -0.04300000 2.01610000 9.05860000
O 0 16.38080000 2.01610000 3.88230000
O 0 16.38080000 6.06070000 3.88230000
O 0 16.33160000 2.01610000 14.23490000
O 0 16.33160000 6.06070000 14.23490000
O 0 16.35620000 2.01610000 9.05860000
O 0 16.35620000 6.06070000 9.05860000
O 0 12.28100000 2.01610000 3.88230000
O -1 12.28100000 6.06070000 3.88230000
O 0 12.23180000 2.01610000 14.23490000
O -1 12.23180000 6.06070000 14.23490000
O 0 12.25640000 2.01610000 9.05860000
O -1 12.25640000 6.06070000 9.05860000
O -1 8.18120000 2.01610000 3.88230000
O -1 8.18120000 6.06070000 3.88230000
O -1 8.13200000 2.01610000 14.23490000
O -1 8.13200000 6.06070000 14.23490000
O -1 8.15660000 2.01610000 9.05860000
O -1 8.15660000 6.06070000 9.05860000
O -1 4.08140000 2.01610000 3.88230000
O -1 4.08140000 6.06070000 3.88230000
O -1 4.03220000 2.01610000 14.23490000
O -1 4.03220000 6.06070000 14.23490000
O -1 4.05680000 2.01610000 9.05860000
O -1 4.05680000 6.06070000 9.05860000
O -1 -0.00610000 2.02840000 1.29410000
O -1 -0.05530000 2.02840000 11.64680000
O -1 -0.03070000 2.02840000 6.47040000
O 0 16.39300000 2.02840000 1.29410000
O 0 16.39300000 6.07300000 1.29410000
O 0 16.34390000 2.02840000 11.64680000
O 0 16.34390000 6.07300000 11.64680000
O 0 16.36850000 2.02840000 6.47040000
O 0 16.36850000 6.07300000 6.47040000
O 0 12.29320000 2.02840000 1.29410000
O -1 12.29320000 6.07300000 1.29410000
O 0 12.24410000 2.02840000 11.64680000
O -1 12.24410000 6.07300000 11.64680000
O 0 12.26870000 2.02840000 6.47040000
O -1 12.26870000 6.07300000 6.47040000
O -1 8.19340000 2.02840000 1.29410000
O -1 8.19340000 6.07300000 1.29410000
O -1 8.14430000 2.02840000 11.64680000
O -1 8.14430000 6.07300000 11.64680000
O -1 8.16890000 2.02840000 6.47040000
O -1 8.16890000 6.07300000 6.47040000
O -1 4.09370000 2.02840000 1.29410000
O -1 4.09370000 6.07300000 1.29410000
O -1 4.04450000 2.02840000 11.64680000
O -1 4.04450000 6.07300000 11.64680000
O -1 4.06910000 2.02840000 6.47040000
O -1 4.06910000 6.07300000 6.47040000
O 0 18.38722853 0.01264368 9.03462909
Cu 0
S 3 1.00
8.176 -0.4210260
2.568 0.7385924
0.9587 0.5525692
S 4 1.00
8.176 0.1787665
2.568 -0.3592273
0.9587 -0.4704825
0.1153 1.0807407
S 1 1.00
0.0396 1.0000000
P 3 1.00
25.63 -0.0489173
3.166 0.6272854
1.023 0.4716188
P 1 1.00
0.086 1.0000000
P 1 1.00
0.024 1.0000000
D 4 1.00
41.34 0.0465424
11.42 0.2227824
3.839 0.4539059
1.23 0.5314769
D 1 1.00
0.3102 1.0000000
****
Cu 0
Lanl2DZ
****
O 0
6-31g(d)
****
Cu 0
Lanl2
报错：
Rotational constants (GHZ) 0.0035842 0.0021286 0.0016260
Leave Link 202 at Wed Sep 25 085037 2024, MaxMem= 5368709120 cpu 0.0
(Enter EGaussianG09Wl301.exe)
General basis read from cards (5D, 7F)
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
Wanted an integer as input.
Found a floating point number as input.
2.568 0.7385924
Error termination via Lnk1e in EGaussianG09Wl301.exe at Wed Sep 25 085037 2024.
作者Author: sobereva 时间: 2024-9-25 22:12
拿Gaussian算这个完全是胡搞，194个重原子完全算不动，还不考虑周期边界条件根本毫无意义
用免费又极快的CP2K算，结合Multiwfn创建CP2K输入文件（http://sobereva.com/587）和北京科音CP2K第一性原理计算培训班（http://www.keinsci.com/workshop/KFP_content.html）很容易上手
CP2K在本论坛的流行度已经超过了VASP，是非常流行的程序，见
2024年计算化学公社举办的计算化学程序和DFT泛函的流行程度投票结果
http://sobereva.com/706（http://bbs.keinsci.com/thread-45272-1-1.html）
作者Author: biiio 时间: 2024-10-7 15:28
好的，谢谢社长
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