标题: 求助，请大神帮我看看这是优化出了什么错误，做了三年计算了从来没见过？ [打印本页] 作者Author: 风影月瞳 时间: 2016-1-14 10:30 标题: 求助，请大神帮我看看这是优化出了什么错误，做了三年计算了从来没见过？ 这是文件末尾的输出信息：请大家帮我看看是什么错误，该如何解决，谢谢！
Generating guess from densities on rwf.
Convergence on wavefunction: 0.000001000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-06 SkipCon=T Conv= 1.00D-06.
Max sub-space: 200 roots to seek: 5 dimension of matrix: 100214
Iteration 1 Dimension 10 NMult 10
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 10.
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10.
FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 0 IOpCl= 0
NMat0= 10 NMatS0= 10 NMatT0= 0 NMatD0= 10 NMtDS0= 0 NMtDT0= 0
I1Cent= 0 NGrid= 0.
Symmetry not used in FoFCou.
FMM levels: 10 Number of levels for PrismC: 9
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 10.
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10.
New state 1 was old state 5
New state 3 was old state 1
New state 4 was old state 3
New state 5 was old state 4
Excitation Energies [eV] at current iteration:
Root 1 : 3.391675267138262
Root 2 : 3.560713144477984
Root 3 : 3.907240971991109
Root 4 : 3.925184626782006
Root 5 : 3.938889842855014
Iteration 2 Dimension 20 NMult 20
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX: IP= 1 NPass= 1 NMax= 10.
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10.
Erroneous write. Write -1 instead of 3808800.
fd = 4
orig len = 3808800 left = 3808800
g_write 作者Author: 幻七熏 时间: 2016-1-14 10:37
见此贴：http://bbs.keinsci.com/forum.php?mod=viewthread&tid=2517作者Author: liyuanhe211 时间: 2016-1-14 11:15 本帖最后由 liyuanhe211 于 2016-1-14 12:22 编辑