Re: [Wien] Query about clean_lapw

2023-06-02 Thread shamik chakrabarti
Thank you Prof. Tran On Fri, 2 Jun 2023, 22:43 , wrote: > 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

Re: [Wien] Query about clean_lapw

2023-06-02 Thread fabien . tran
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

Re: [Wien] Query about clean_lapw

2023-06-02 Thread Peter Blaha
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

[Wien] Query about clean_lapw

2023-06-02 Thread 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