[Wien] A problem in running SCF

[Peter Blaha]

The attached struct file looks completely wrong.

atom 29 ????   Z=0 ??

The sphere sizes (and probably the distances between atoms) are all impossible.


Am 20.06.2011 07:18, schrieb leila moazzami:
> Dear Peter Blaha ,WIEN users
>
> I did all part of *_initialize calc _*with *Rk*max=2.7 and *KPt=15 *for attached structure(57 atoms) . Also I ran *SCF , *But it took long time and passed 28 cycle with
> unimaginable fiuctuation as fallowing.
>
> Cycle ETEST , CTEST
>
> 2 20.85 ,0 .156
>
> 3 9.74 ,0.185
>
> 4 23.04,0.179
>
> 5 8.356,0.164
>
> 6 5.96,0.170
>
> 7 6.722,0.201
>
> 8 5.844,0.164
>
> 9 4.786,0..163
>
> 10 0.7082,0.165
>
> 11 2.219,0.172
>
> 12 */_54.76_/* ,0.22
>
> 13 _*/134.14/*_*/,/*0.312
>
> 14 79.95,0.145
>
> 15 71.48,0.164
>
> 16 31.42,0.163
>
> 17 15.840,0.17
>
> 18 5.612,0.163
>
> 19 5.814,0.162
>
> 20 4.285,0.1663
>
> 21 2.814,0.1662
>
> 22 2.166,0.162
>
> 23 1.694,0.165
>
> 24 */_229.758_/*,0327
>
> 25 114.431, 0.169
>
> 26 127.58 ,0.153
>
> 27 */_183.26_/* , 0.43
>
> 28 102.81,0.134
>
> And stopped with this error *“L 2 main-QTL-B Error*
>
> *Cp: can not stat ‘.in.tmp’: No such file or directory*
>
> *Rm: can not remove’.in.tmp’: No such file or directory*
>
> *Rm: can not remove’.in.tmp1’: No such file or directory*
>
> *Stop error”*
>
> Even I changed _mixing factor_ 0.2 to 0.5 but it doesn’t work any more.
>
> Thank you for answering all question patiently.
>
> With the best regards
>
> L . Moazzami
>
> **
>
> **
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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