[Wien] Query about clean_lapw
fabien.tran at vasp.at
fabien.tran at vasp.at
Fri Jun 2 19:13:38 CEST 2023
Executing clean_lapw is still preferable to avoid a case.scf file that
contains the info about this 1st wrong iteration.
On 02.06.2023 18:18, Peter Blaha wrote:
> Try it out.
>
> Am 02.06.2023 um 14:21 schrieb shamik chakrabarti:
>> Dear Wien2k users,
>>
>> Initially I have forgotten to add -hf in a
>> calculation initialized for running -hf for one cycle. However, I have
>> stopped the calculation after one cycle which contains initialization
>> of -hf which produces lapw0 -grr during one iteration. After that I
>> have run clean_lapw & then start with the attached -hf flag. My query
>> is whether clean_lapw ensures that I do not have any error for
>> continuing with -hf or I may need to start a fresh calculation in a
>> fresh directory?
>>
>> Looking forward to hearing from you.
>>
>> with regards,
>>
>> -- Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
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