[Wien] Fe and Ni volume optimization

[swati chaudhury]

Hi Shamik,
    You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)  in optimize.job script. It will work.
best wishes.
swati

--- On Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com> wrote:

From: shamik chakrabarti <shamikphy at gmail.com>
Subject: [Wien] Fe and Ni volume optimization
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Tuesday, 20 April, 2010, 1:20 PM

Dear Wien2k users,

                                     I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).  After calculation of scf for -5% structure when it started  scf for  -3%  structure  it shows  error  in  the first cycle as  "error  in  LAPW0" and would not run further.  This  happen for  both  the cases. Now when I  removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance.


with regards,
Shamik Chakrabarti


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