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zjy1818

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专业: 凝聚态物性 II ：电子结构

[交流] [求助]：晶体能量计算出错！！！

我用高斯03计算GaAs晶体，晶体是用高斯view间的，可算Energy时报错#2070，
我把Tv（这个我不知代表什莫意思？）去了，可以算，算就没有晶体结构了，这是怎莫回事？
为什莫报错？Tv是什莫？算energy时时要把Tv去掉吗？

[ Last edited by zzgyb on 2008-2-3 at 10:46 ]

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1楼 2008-02-02 19:55:44

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zzgyb

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Tv是晶体结构的关键词
你去掉了，就是去了晶体结构
所以可以计算，但是你结算的不是晶体结构

最好把你错误的输出内容贴出来
因为2070
有很多方面可以导致这个错误

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2楼2008-02-03 10:58:06

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zjy1818

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zzgyb(金币+0,VIP+0):最好附件的信息直接贴出来,这样大家直接看到信息,知道的就可以直接帮你,因为别人看附件是要花金币的.春节快乐!

附件中是出错时高斯03中所有的信息，及出错提示
我看了一下，link302 die掉，诚心希望大牛帮助一下我这个菜鸟！
%chk=zjy.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route:  MaxDisk=2000MB
-------------
# b3lyp/6-31g
-------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Ga                   0.       0.       0.
Ga                   0.       0.       4.
Ga                   0.       4.       0.
Ga                   0.       4.       4.
Ga                   4.       0.       0.
Ga                   4.       0.       4.
Ga                   4.       4.       0.
Ga                   4.       4.       4.
Ga                   0.       2.       2.
Ga                   4.       2.       2.
Ga                   2.       2.       0.
Ga                   2.       2.       4.
Ga                   2.       0.       2.
Ga                   2.       4.       2.
As                   1.       1.       1.
As                   3.       3.       1.
As                   1.       3.       3.
As                   3.       1.       3.
Tv                   4.       0.       0.
Tv                   0.       4.       0.
Tv                   0.       0.       4.

                        Before rotation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       31          0       0.000000 0.000000 0.000000
2       31          0       0.000000 0.000000 4.000000
3       31          0       0.000000 4.000000 0.000000
4       31          0       0.000000 4.000000 4.000000
5       31          0       4.000000 0.000000 0.000000
6       31          0       4.000000 0.000000 4.000000
7       31          0       4.000000 4.000000 0.000000
8       31          0       4.000000 4.000000 4.000000
9       31          0       0.000000 2.000000 2.000000
10       31          0       4.000000 2.000000 2.000000
11       31          0       2.000000 2.000000 0.000000
12       31          0       2.000000 2.000000 4.000000
13       31          0       2.000000 0.000000 2.000000
14       31          0       2.000000 4.000000 2.000000
15       33          0       1.000000 1.000000 1.000000
16       33          0       3.000000 3.000000 1.000000
17       33          0       1.000000 3.000000 3.000000
18       33          0       3.000000 1.000000 3.000000
19       -2          0       4.000000 0.000000 0.000000
20       -2          0       0.000000 4.000000 0.000000
21       -2          0       0.000000 0.000000 4.000000
---------------------------------------------------------------------
Lengths of translation vectors:    4.000000 4.000000 4.000000
  Angles of translation vectors:    90.000000 90.000000 90.000000
---------------------------------------------------------------------
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       31          0    -2.000000 -2.000000 -2.000000
2       31          0    -2.000000 -2.000000 2.000000
3       31          0    -2.000000 2.000000 -2.000000
4       31          0    -2.000000 2.000000 2.000000
5       31          0       2.000000 -2.000000 -2.000000
6       31          0       2.000000 -2.000000 2.000000
7       31          0       2.000000 2.000000 -2.000000
8       31          0       2.000000 2.000000 2.000000
9       31          0    -2.000000 0.000000 0.000000
10       31          0       2.000000 0.000000 0.000000
11       31          0       0.000000 0.000000 -2.000000
12       31          0       0.000000 0.000000 2.000000
13       31          0       0.000000 -2.000000 0.000000
14       31          0       0.000000 2.000000 0.000000
15       33          0    -1.000000 -1.000000 -1.000000
16       33          0       1.000000 1.000000 -1.000000
17       33          0    -1.000000 1.000000 1.000000
18       33          0       1.000000 -1.000000 1.000000
19       -2          0       4.000000 0.000000 0.000000
20       -2          0       0.000000 4.000000 0.000000
21       -2          0       0.000000 0.000000 4.000000
---------------------------------------------------------------------
Lengths of translation vectors:    4.000000 4.000000 4.000000
  Angles of translation vectors:    90.000000 90.000000 90.000000
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Ga 0.000000
   2  Ga 4.000000 0.000000
   3  Ga 4.000000 5.656854 0.000000
   4  Ga 5.656854 4.000000 4.000000 0.000000
   5  Ga 4.000000 5.656854 5.656854 6.928203 0.000000
   6  Ga 5.656854 4.000000 6.928203 5.656854 4.000000
   7  Ga 5.656854 6.928203 4.000000 5.656854 4.000000
   8  Ga 6.928203 5.656854 5.656854 4.000000 5.656854
   9  Ga 2.828427 2.828427 2.828427 2.828427 4.898979
10  Ga 4.898979 4.898979 4.898979 4.898979 2.828427
11  Ga 2.828427 4.898979 2.828427 4.898979 2.828427
12  Ga 4.898979 2.828427 4.898979 2.828427 4.898979
13  Ga 2.828427 2.828427 4.898979 4.898979 2.828427
14  Ga 4.898979 4.898979 2.828427 2.828427 4.898979
15  As 1.732051 3.316625 3.316625 4.358899 3.316625
16  As 4.358899 5.196152 3.316625 4.358899 3.316625
17  As 4.358899 3.316625 3.316625 1.732051 5.196152
18  As 4.358899 3.316625 5.196152 4.358899 3.316625
19  TV 6.633250 6.633250 6.633250 6.633250 3.464102
20  TV 6.633250 6.633250 3.464102 3.464102 6.633250
21  TV 6.633250 3.464102 6.633250 3.464102 6.633250
                  6       7       8       9       10
   6  Ga 0.000000
   7  Ga 5.656854 0.000000
   8  Ga 4.000000 4.000000 0.000000
   9  Ga 4.898979 4.898979 4.898979 0.000000
10  Ga 2.828427 2.828427 2.828427 4.000000 0.000000
11  Ga 4.898979 2.828427 4.898979 2.828427 2.828427
12  Ga 2.828427 4.898979 2.828427 2.828427 2.828427
13  Ga 2.828427 4.898979 4.898979 2.828427 2.828427
14  Ga 4.898979 2.828427 2.828427 2.828427 2.828427
15  As 4.358899 4.358899 5.196152 1.732051 3.316625
16  As 4.358899 1.732051 3.316625 3.316625 1.732051
17  As 4.358899 4.358899 3.316625 1.732051 3.316625
18  As 1.732051 4.358899 3.316625 3.316625 1.732051
19  TV 3.464102 3.464102 3.464102 6.000000 2.000000
20  TV 6.633250 3.464102 3.464102 4.472136 4.472136
21  TV 3.464102 6.633250 3.464102 4.472136 4.472136
               11       12       13       14       15
11  Ga 0.000000
12  Ga 4.000000 0.000000
13  Ga 2.828427 2.828427 0.000000
14  Ga 2.828427 2.828427 4.000000 0.000000
15  As 1.732051 3.316625 1.732051 3.316625 0.000000
16  As 1.732051 3.316625 3.316625 1.732051 2.828427
17  As 3.316625 1.732051 3.316625 1.732051 2.828427
18  As 3.316625 1.732051 1.732051 3.316625 2.828427
19  TV 4.472136 4.472136 4.472136 4.472136 5.196152
20  TV 4.472136 4.472136 6.000000 2.000000 5.196152
21  TV 6.000000 2.000000 4.472136 4.472136 5.196152
               16       17       18       19       20
16  As 0.000000
17  As 2.828427 0.000000
18  As 2.828427 2.828427 0.000000
19  TV 3.316625 5.196152 3.316625 0.000000
20  TV 3.316625 3.316625 5.196152 5.656854 0.000000
21  TV 5.196152 3.316625 3.316625 5.656854 5.656854
               21
21  TV 0.000000
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry As4Ga14
Framework group  C1[X(As4Ga14)]
Deg. of freedom 48
Full point group                C1    NOp 1
Standard basis: 6-31G (6D, 7F)
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
432 basis functions,  1386 primitive gaussians, 432 cartesian basis functions
283 alpha electrons    283 beta electrons
   nuclear repulsion energy    24290.9969492089 Hartrees.
NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F

[ Last edited by zzgyb on 2008-2-12 at 12:12 ]

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3楼2008-02-03 15:36:54

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