[Wien] Summary NFS bug

[Peter Blaha]

Ok, I agree. When using -in1new in a spin-polarized case this could lead 
to some problems.
I'll consider to save/restore also case.scf2*


Javad hashemifar schrieb:
>> If you observe such large :DIS we need to find out why it happens. I
>> cannot imagine that save/restore of vsp helps.
> 
> Although I am not as expert as you, but let me to explain some cases
> in which after rerunning a converged results, large :DIS occurs.
> According to my experience this problem occur in spin polarized cases and its
> due to different linearization parameters for up and dn spins. by using in1new
> switch the program (after specified iteration) linearize the case.in1
> files in each cycle
> for up and down spins separately as follows:
> 1. lapw0
> 2. write_in1_lapw -up
> 3. cp case.in1new case.in1
> 4. lapw1 -up
> 5. write_in1_lapw -dn
> 6. cp case.in1new case.in1
> 7. lapw1 -dn
> 
> therefor after achieving convergency, case.in1 files contains only the
> linearization
> parameters of down spin electrons and hence when you rerun a converged
> case by another
> runsp_lapw the :DIS jumps ( because at the first iteration lapw1 -up
> uses the linearization parameter of down spins). To prevent this jump
> the linearization
> process after rerunning a case that is converged by using in1new
> switch should be start at the first iteration (-in1new 1).
> Since the automatic linearization needs to scf2 files, hence in order
> to start linearization from the first iteration, the scf2up and scf2dn
> files should exist. Therefore I suggest to add these two scf files as
> well as in1 file to the list of files that is saved by save_lapw.
> 
> Best regards
> Javad Hashemifar
> 
> ======================================
> Seyed Javad  Hashemifar,    Ph.D.
> [current:]
> Tel:+49-203-3794743        Fax:+49-203-3794742
> Fachbereich Physik, Universitat Duisburg-Essen
> 47048 Dusiburg, Germany
> [permanent:]
> Tel:  +98-311-3912375       Fax: +98-311-3912376
> Physics Department, Isfahan University of Technology
> 84156 Isfahan, Iran
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