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ytzhjx

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 294.9
散金: 12
帖子: 52
在线: 38.2小时
虫号: 621386
注册: 2008-10-09
专业: 实验地球化学和计算地球化

[求助] 大家看看我这个结构，有什么问题

%nprocs=8
%mem=3000MB
%chk=chalcopyrite_6311g(d)_Cu-center_3x106_2x107
# B3LYP/6-311g(d) opt=(Z-matrix,maxcycle=1000,loose) scf=xqc  charge  nosymm  test

ccChalco_106_107

-30 2
Cu                7.92844500 7.92844500 15.62875500
S                3.97955083 3.96422250 16.93115125
S                6.60703750 3.94889417 19.53594375
S                9.23452417 3.96422250 11.72156625
S                9.26518083 3.96422250 16.93115125
S                6.60703750 3.97955083 14.32635875
S                11.89266750 3.97955083 14.32635875
S                3.94889417 9.24985250 11.72156625
S                3.96422250 6.62236583 19.53594375
S                3.97955083 9.24985250 16.93115125
S                3.96422250 6.59170917 14.32635875
S                3.96422250 11.87733917 14.32635875
Fe                5.28563000 5.28563000 15.62875500
Fe                5.28563000 10.57126000 15.62875500
Fe             10.57126000 5.28563000 15.62875500
Fe             10.57126000 10.57126000 15.62875500
S                6.62236583 6.60703750 11.72156625
S                6.62236583 11.89266750 11.72156625
S                11.90799583 6.60703750 11.72156625
Cu                5.28563000 7.92844500 13.02396250
Cu             10.57126000 7.92844500 13.02396250
Cu                7.92844500 5.28563000 18.23354750
Cu                7.92844500 10.57126000 18.23354750
Fe                5.28563000 7.92844500 18.23354750
Fe             10.57126000 7.92844500 18.23354750
Fe                7.92844500 5.28563000 13.02396250
Fe                7.92844500 10.57126000 13.02396250
S                6.60703750 9.23452417 19.53594375
S                11.89266750 9.23452417 19.53594375
S                9.23452417 9.24985250 11.72156625
S                9.24985250 6.62236583 19.53594375
S                9.24985250 11.90799583 19.53594375
S                9.26518083 9.24985250 16.93115125
S                9.24985250 6.59170917 14.32635875
S                9.24985250 11.87733917 14.32635875
S                6.59170917 6.60703750 16.93115125
S                6.59170917 11.89266750 16.93115125
S                11.87733917 6.60703750 16.93115125
S                11.87733917 11.89266750 16.93115125
S                6.60703750 9.26518083 14.32635875
S                11.89266750 9.26518083 14.32635875

12.80200910 3.78024476 14.83328572    0.5    0.0
11.39487705 3.06641154 14.12146538    0.5    0.0
12.09844307 4.48183047 13.41587999    0.5    0.0
10.14563104 3.76250548 12.22435299    0.5    0.0
8.73019444 3.05286041 11.52491767    0.5    0.0
9.43791274 4.45997490 10.80698293    0.5    0.0
12.81675381 6.41242505 12.23135535    0.5    0.0
11.41232518 5.69177151 11.52106993    0.5    0.0
12.11453950 7.10439023 10.80856024    0.5    0.0
7.12669555 12.10250162 10.81314940    0.5    0.0
5.71125895 11.39285655 11.51258472    0.5    0.0
6.41897726 12.79997104 12.23051946    0.5    0.0
4.46201295 12.08481025 13.41380167    0.5    0.0
3.05488090 11.37097703 14.12562201    0.5    0.0
3.75844693 12.78639596 14.83120740    0.5    0.0
4.44456482 9.46359052 10.80930167    0.5    0.0
3.04013619 8.74293698 11.51958708    0.5    0.0
3.74235050 10.15555571 12.23209677    0.5    0.0
10.16038565 12.10503281 19.03027013    0.5    0.0
8.74766982 12.82145889 19.72829185    0.5    0.0
9.45402773 11.41712680 20.45298250    0.5    0.0
12.78844604 12.09438452 16.42836451    0.5    0.0
11.37300944 12.80402959 17.12779983    0.5    0.0
12.08072774 11.39691510 17.84573457    0.5    0.0
12.80200910 9.43383024 19.02901678    0.5    0.0
11.39487705 10.14766346 19.74083712    0.5    0.0
12.09844307 8.73224453 20.44642251    0.5    0.0
7.10922017 3.73284381 20.44409286    0.5    0.0
5.69650435 4.44926989 19.74607114    0.5    0.0
6.40286227 3.04493780 19.02138049    0.5    0.0
4.48388055 3.75438838 17.83956810    0.5    0.0
3.06844395 4.46403345 17.14013278    0.5    0.0
3.77616226 3.05691896 16.42219804    0.5    0.0
4.46201295 6.41489475 20.44850083    0.5    0.0
3.05488090 7.12872797 19.73668049    0.5    0.0
3.75844693 5.71330904 19.03109510    0.5    0.0
9.86653930 6.00804539 20.15820398    0.5    0.0
8.62829424 7.24629045 20.14363067    0.5    0.0
12.49424981 7.22073359 16.30849695    0.5    0.0
12.49424981 5.99334141 17.55380555    0.5    0.0
12.50468021 9.88251354 13.70246712    0.5    0.0
12.51889179 8.65737794 14.94548619    0.5    0.0
9.84884461 9.86653930 11.09930602    0.5    0.0
8.61059955 8.62829424 11.11387933    0.5    0.0
7.24629045 7.22859576 11.11387933    0.5    0.0
6.00804539 5.99035070 11.09930602    0.5    0.0
3.33799821 7.19951206 14.94548619    0.5    0.0
3.35220979 5.97437646 13.70246712    0.5    0.0
7.22073359 3.36264019 14.94901305    0.5    0.0
5.99334141 3.36264019 13.70370445    0.5    0.0
9.88251354 3.35220979 17.55504288    0.5    0.0
8.65737794 3.33799821 16.31202381    0.5    0.0
7.19951206 12.51889179 16.31202381    0.5    0.0
5.97437646 12.50468021 17.55504288    0.5    0.0
7.22859576 8.61059955 20.14363067    0.5    0.0
5.99035070 9.84884461 20.15820398    0.5    0.0
3.36264019 9.86354859 17.55380555    0.5    0.0
3.36264019 8.63615641 16.30849695    0.5    0.0
9.86354859 12.49424981 13.70370445    0.5    0.0
8.63615641 12.49424981 14.94901305    0.5    0.0

老是出现下面的内容，就是不收敛
LinEq1:  Iter= 59 NonCon= 1 RMS=4.51D-09 Max=4.09D-07
LinEq1:  Iter= 60 NonCon= 1 RMS=2.69D-09 Max=3.03D-07
LinEq1:  Iter= 61 NonCon= 1 RMS=1.62D-09 Max=1.68D-07
LinEq1:  Iter= 62 NonCon= 0 RMS=9.67D-10 Max=8.87D-08
Linear equations converged to 1.170D-08 1.170D-07 after  62 iterations.
LinEq1:  Iter=  0 NonCon= 1 RMS=4.62D-08 Max=1.61D-05
LinEq1:  Iter=  1 NonCon= 1 RMS=1.89D-07 Max=8.16D-05
LinEq1:  Iter=  2 NonCon= 1 RMS=1.16D-07 Max=2.92D-05
LinEq1:  Iter=  3 NonCon= 1 RMS=2.04D-07 Max=4.47D-05
LinEq1:  Iter=  4 NonCon= 1 RMS=3.37D-07 Max=6.03D-05
LinEq1:  Iter=  5 NonCon= 1 RMS=5.85D-07 Max=8.77D-05
LinEq1:  Iter=  6 NonCon= 1 RMS=1.31D-06 Max=2.50D-04
LinEq1:  Iter=  7 NonCon= 1 RMS=2.28D-06 Max=3.87D-04
LinEq1:  Iter=  8 NonCon= 1 RMS=5.16D-06 Max=1.43D-03
LinEq1:  Iter=  9 NonCon= 1 RMS=6.81D-06 Max=1.75D-03
LinEq1:  Iter= 10 NonCon= 1 RMS=1.18D-05 Max=2.16D-03
LinEq1:  Iter= 11 NonCon= 1 RMS=2.51D-05 Max=5.64D-03
LinEq1:  Iter= 12 NonCon= 1 RMS=4.65D-05 Max=7.66D-03
LinEq1:  Iter= 13 NonCon= 1 RMS=7.45D-05 Max=1.31D-02
LinEq1:  Iter= 14 NonCon= 1 RMS=1.86D-04 Max=6.01D-02
LinEq1:  Iter= 15 NonCon= 1 RMS=3.60D-04 Max=8.00D-02
LinEq1:  Iter= 16 NonCon= 1 RMS=4.92D-04 Max=8.96D-02
LinEq1:  Iter= 17 NonCon= 1 RMS=7.06D-04 Max=1.20D-01
LinEq1:  Iter= 18 NonCon= 1 RMS=1.53D-03 Max=2.27D-01
LinEq1:  Iter= 19 NonCon= 1 RMS=1.71D-03 Max=3.23D-01
LinEq1:  Iter= 20 NonCon= 1 RMS=2.66D-03 Max=4.49D-01
LinEq1:  Iter= 21 NonCon= 1 RMS=3.80D-03 Max=5.30D-01
LinEq1:  Iter= 22 NonCon= 1 RMS=3.41D-03 Max=4.14D-01
LinEq1:  Iter= 23 NonCon= 1 RMS=4.94D-03 Max=5.56D-01
LinEq1:  Iter= 24 NonCon= 1 RMS=6.96D-03 Max=7.64D-01
LinEq1:  Iter= 25 NonCon= 1 RMS=4.78D-03 Max=5.10D-01
LinEq1:  Iter= 26 NonCon= 1 RMS=3.88D-03 Max=5.36D-01
LinEq1:  Iter= 27 NonCon= 1 RMS=5.24D-03 Max=6.23D-01
LinEq1:  Iter= 28 NonCon= 1 RMS=8.60D-03 Max=1.32D+00
LinEq1:  Iter= 29 NonCon= 1 RMS=7.39D-03 Max=1.01D+00
LinEq1:  Iter= 30 NonCon= 1 RMS=5.74D-03 Max=7.56D-01

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