Re: [Wien] Confusion on starting prec 2 after prec 1 on the same struct file.

2024-05-06 Thread Peter Blaha 
Actually, it is strongly recommended to use the previously converged 
density  (init -prec 2 -nodstart), except when RMTs were .gt. 2.3 bohr.


In this case the RMTs get reduced to 2.3 and the old clmsum files cannot 
be used.


I'll probably modify init_lapw such that the reduction of the RMTs can 
be avoided (the HDLOs usually do a good job in reducing a possible 
linearization error).


Am 06.05.2024 um 17:02 schrieb Mikhail Nestoklon via Wien:

Dear Pranjal,
it was discussed in mailing list, -prec 2/3 may change some settings 
which does not allow to reuse previous calculations.

Sincerely,
M.

Dear All,

Hello.

Version 23.2

Suppose if I do a calculation with prec 1 and then I save
everything that I need (save_lapw). On the same structure I
would like to do the same calculations BUT this time with prec 2.

In this case, when I run SCF, do I need to delete the old scf
files or can I keep continuing from the old ones (in w2web when
you click on Run SCF, they give you the option to save/delete or
continue from the previous data)?

I would like to kindly confirm what is the correct way to do (to
optimise time).

Kindly let me know.

Thank you.

With warm regards,

Pranjal



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Re: [Wien] Confusion on starting prec 2 after prec 1 on the same struct file.

2024-05-06 Thread Mikhail Nestoklon via Wien 

Dear Pranjal,
it was discussed in mailing list, -prec 2/3 may change some settings which does 
not allow to reuse previous calculations.
 
Sincerely,
M.
 
> 
>>Dear All,
>> 
>>Hello.
>> 
>>Version 23.2
>> 
>>Suppose if I do a calculation with prec 1 and then I save everything that I 
>>need (save_lapw). On the same structure I would like to do the same 
>>calculations BUT this time with prec 2.
>> 
>>In this case, when I run SCF, do I need to delete the old scf files or can I 
>>keep continuing from the old ones (in w2web when you click on Run SCF, they 
>>give you the option to save/delete or continue from the previous data)?
>> 
>>I would like to kindly confirm what is the correct way to do (to optimise 
>>time).
>> 
>>Kindly let me know.
>> 
>>Thank you.
>> 
>>With warm regards,
>>Pranjal
>> 
>> 
>>
>>Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir 
>>informació confidencial o protegida legalment i s’adreça exclusivament a la 
>>persona o entitat destinatària. Si no consteu com a destinatari final o no 
>>teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, 
>>modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu 
>>rebut per error, informeu-ne el remitent i elimineu del sistema tant el 
>>missatge com els fitxers adjunts que hi pugui haver.
>>
>>Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener 
>>información confidencial o legalmente protegida y está exclusivamente 
>>dirigido a la persona o entidad destinataria. Si usted no consta como 
>>destinatario final ni es la persona encargada de recibirlo, no está 
>>autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a 
>>revelar su contenido. Si lo ha recibido por error, informe de ello al 
>>remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos 
>>que pueda contener.
>>
>>This email message and any attachments it carries may contain confidential or 
>>legally protected material and are intended solely for the individual or 
>>organization to whom they are addressed. If you are not the intended 
>>recipient of this message or the person responsible for processing it, then 
>>you are not authorized to read, save, modify, send, copy or disclose any part 
>>of it. If you have received the message by mistake, please inform the sender 
>>of this and eliminate the message and any attachments it carries from your 
>>account.
>> 
>>___
>>Wien mailing list
>>Wien@zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>SEARCH the MAILING-LIST at:  
>>http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> ___
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