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

Mikhail Nestoklon nestoklon at mail.ru
Mon May 6 17:02:02 CEST 2024


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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>>
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