[Wien] ‘mixer’ crashes when forces too large

[Peter Blaha]

I've never seen this before.

Anyway, I suggest that you resubmit with  runsp -I ...

This will switch in case.in2 from FOR to TOT and thus does not calculate
:FSU   (until the partial forces are converged and you get the converged "total forces").



Am 24.05.2013 16:58, schrieb Elias Assmann:
> A quick follow-up on my last e-mail.
>
> On 05/24/2013 01:12 PM, Elias Assmann wrote:
>> Upon investigation, I found that the cause of the crash was a line
>>
>>     :FSU033:  33.ATOM 120503.840520617-118793.163618910  -4395.235042983
>>   19749.475095455
>>
>> in the ‘scf’ file, which it had tried to read as [scfana.f:365]
>>
>>     READ(MARGN(18:120),*)FHELP(1:4) !READ(MARGN,740) (FHELP(j),j=1,4)
>
>>   * change scfana.f to formatted input,
>>
>>   * change whatever writes this line to list-directed output, or even
>>
>>   * emit an error when the forces are so large (?)
>
> As I said, I changed the ‘scf’ file (essentially the second option above), then ‘x mixer’ ran through.  However, the problem reappeared in the next iteration.
>
>      Elias
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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