hi:

I met CONVERGED Problem like this.

In the input file, I define modifystartpotential keywords combined
with SCF options mixing=0.05 and DIIS=1, in order to get the right
state i wanted, while the following converged situation, jumping
between two ErrMat, what should i do to resolve the problem?
 
<Jul18-2004> <06:04:47> 112 ErrMat 0.98160389 MaxEl 0.06235437
<Jul18-2004> <06:08:33> 113 ErrMat 0.98154289 MaxEl 0.06203240
<Jul18-2004> <06:12:19> 114 ErrMat 0.98161011 MaxEl 0.06235660
<Jul18-2004> <06:16:06> 115 ErrMat 0.98154571 MaxEl 0.06203458
<Jul18-2004> <06:19:52> 116 ErrMat 0.98161658 MaxEl 0.06235883
<Jul18-2004> <06:23:38> 117 ErrMat 0.98154893 MaxEl 0.06203674
<Jul18-2004> <06:27:25> 118 ErrMat 0.98162330 MaxEl 0.06236107
<Jul18-2004> <06:31:11> 119 ErrMat 0.98155260 MaxEl 0.06203890
<Jul18-2004> <06:34:58> 120 ErrMat 0.98163027 MaxEl 0.06236333

another similiar CONVERGED Problem?

<Jul18-2004> <06:07:16> 142 ErrMat 3.45173159 MaxEl 0.72352671
<Jul18-2004> <06:09:51> 143 ErrMat 4.87643888 MaxEl -0.78410179
<Jul18-2004> <06:12:25> 144 ErrMat 3.40499670 MaxEl 0.71444555
<Jul18-2004> <06:15:00> 145 ErrMat 5.09141397 MaxEl -0.83101683
<Jul18-2004> <06:17:34> 146 ErrMat 3.43787529 MaxEl 0.72287783
<Jul18-2004> <06:20:09> 147 ErrMat 4.88085305 MaxEl -0.78337852
<Jul18-2004> <06:22:44> 148 ErrMat 3.40548676 MaxEl 0.71405633
<Jul18-2004> <06:25:19> 149 ErrMat 5.11553192 MaxEl -0.83352581
<Jul18-2004> <06:27:53> 150 ErrMat 3.45334744 MaxEl 0.72358815
<Jul18-2004> <06:30:28> 151 ErrMat 4.87632825 MaxEl -0.78407812
<Jul18-2004> <06:33:03> 152 ErrMat 3.40494071 MaxEl 0.71443160
<Jul18-2004> <06:35:38> 153 ErrMat 5.09210983 MaxEl -0.83110320

Sincerely yours.

----
Name: HaiYan wei. 
Peking Unversity, China.
Tel : 8610-62765703 
email: weihy_at_hpsv.pku.edu.cn