[Wien] a question seems strange
yxl@email.jlu.edu.cn
yxl at email.jlu.edu.cn
Tue May 22 08:14:53 CEST 2007
Thank you for your suggestions, following them i got
number of electrons wrong (check :NEC01 in case.scf)?
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89137 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89213 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89590 1.00010
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89441 1.00010
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89390 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89449 1.00010
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89407 1.00010
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89398 1.00010
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89332 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89325 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89326 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89331 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89336 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89338 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89330 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89323 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89322 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89323 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89323 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89325 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89327 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89325 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89323 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89322 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89302 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89302 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89303 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89305 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89299 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89299 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89305 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89307 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89303 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89302 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89302 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89302 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89303 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89305 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89308 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89331 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89343 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89330 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89360 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89352 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.88515 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89359 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89346 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89327 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89316 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89319 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89327 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89327 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89330 1.00011
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 1010.000001009.89330 1.00011
diverging scf cycle ? (check :DIS )
:DIS : CHARGE DISTANCE 1.0057930
:DIS : CHARGE DISTANCE 0.9350595
:DIS : CHARGE DISTANCE 0.5961054
:DIS : CHARGE DISTANCE 0.5704603
:DIS : CHARGE DISTANCE 0.5011455
:DIS : CHARGE DISTANCE 0.4160947
:DIS : CHARGE DISTANCE 0.3630102
:DIS : CHARGE DISTANCE 0.2311560
:DIS : CHARGE DISTANCE 0.1424601
:DIS : CHARGE DISTANCE 0.1566204
:DIS : CHARGE DISTANCE 0.1204052
:DIS : CHARGE DISTANCE 0.1086198
:DIS : CHARGE DISTANCE 0.0929802
:DIS : CHARGE DISTANCE 0.0990600
:DIS : CHARGE DISTANCE 0.1002281
:DIS : CHARGE DISTANCE 0.0904340
:DIS : CHARGE DISTANCE 0.0969985
:DIS : CHARGE DISTANCE 0.1031740
:DIS : CHARGE DISTANCE 0.1046994
:DIS : CHARGE DISTANCE 0.1036600
:DIS : CHARGE DISTANCE 0.1052109
:DIS : CHARGE DISTANCE 0.0978128
:DIS : CHARGE DISTANCE 0.0942357
:DIS : CHARGE DISTANCE 0.0921655
:DIS : CHARGE DISTANCE 0.0725166
:DIS : CHARGE DISTANCE 0.0680969
:DIS : CHARGE DISTANCE 0.0667894
:DIS : CHARGE DISTANCE 0.0667389
:DIS : CHARGE DISTANCE 0.0678422
:DIS : CHARGE DISTANCE 0.0682989
:DIS : CHARGE DISTANCE 0.0661483
:DIS : CHARGE DISTANCE 0.0660366
:DIS : CHARGE DISTANCE 0.0654254
:DIS : CHARGE DISTANCE 0.0654258
:DIS : CHARGE DISTANCE 0.0673465
:DIS : CHARGE DISTANCE 0.0665590
:DIS : CHARGE DISTANCE 0.0667274
:DIS : CHARGE DISTANCE 0.0651923
:DIS : CHARGE DISTANCE 0.0649965
:DIS : CHARGE DISTANCE 0.0650147
:DIS : CHARGE DISTANCE 0.0649872
:DIS : CHARGE DISTANCE 0.0625498
:DIS : CHARGE DISTANCE 0.0628716
:DIS : CHARGE DISTANCE 0.0653369
:DIS : CHARGE DISTANCE 0.0692958
:DIS : CHARGE DISTANCE 0.0849074
:DIS : CHARGE DISTANCE 0.0760355
:DIS : CHARGE DISTANCE 0.0655497
:DIS : CHARGE DISTANCE 0.0533900
:DIS : CHARGE DISTANCE 0.0567652
:DIS : CHARGE DISTANCE 0.0360051
:DIS : CHARGE DISTANCE 0.0237752
:DIS : CHARGE DISTANCE 0.0194607
:DIS : CHARGE DISTANCE 0.0117767
:DIS : CHARGE DISTANCE 0.0051120
:DIS : CHARGE DISTANCE 0.0045718
:DIS : CHARGE DISTANCE 0.0035019
:DIS : CHARGE DISTANCE 0.0047418
:DIS : CHARGE DISTANCE 0.0051893
The struct file i used is from position minimization. The different input files from minimization is case.klist(increased). This can result in this error?
What is 'real' error? I don't know how to check it.
yours sincerely,
hongxia
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