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[求助]： 晶体能量计算出错！！！
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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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5楼2008-02-12 12:39:01
zzgyb
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2楼2008-02-03 10:58:06
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!
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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 ] |
3楼2008-02-03 15:36:54
zzgyb
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4楼2008-02-12 12:19:54
