Dear Wasim,
Thanks a lot!
2013/5/25 wasim raja Mondal
> Hi aarinas
>
> I donot know about rawdf file. But in the case.almblm file
> I cal help you. After general run of scf , in your working directory just
> type this command:
>
>x lapw2 -almd.
>
> Regards
> was
Hi dear wien2k users
I want to execute “mini.positions” program to obtain the equilibrium
Wyckoff atomic positions (relaxation). I followed the following steps
before executing “mini.positions”:
1- Create case.struct file.
2- Run initialization
3- Run scf in Terminal to evaluate FGL
You should run x pairhess -copy before the min_lapw. Then if you change
something in case.inM (like fixing atomic positions) run x pairhess -copy
again.
On May 25, 2013 7:38 AM, "Seyyed Mojtaba Zareii (Alavi Sadr)" <
smojtaba.zar...@gmail.com> wrote:
> Hi dear wien2k users
> I want to execute “min
In the later versions of Wien2k pairhess is run automatically when
you invoke min_lapw and case.inM is not present.
Update wien2k.
Am 25.05.2013 16:44, schrieb Oliver Albertini:
You should run x pairhess -copy before the min_lapw. Then if you change
something in case.inM (like fixing atomic po
I want to know that what value we should usually select for mixing factor while
making some change in case.inm file during mBJ calculations? the relative line
is given below
0.20mixing FACTOR for BROYD/PRATT scheme
and I used the command runsp_lapw -cc 0.1 -in1new 2 -i 100
but
Dear Prof. Peter Blaha
Thank you for guidance.
True Regards
M. Sajjad
On Sun, May 26, 2013 at 1:24 AM, Peter Blaha
wrote:
> I want to know that what value we should usually select for mixing factor
>> while making some change in case.inm file during mBJ calculations? the
>> relative line is give
Dear Wien2k Members
I am performing optimization of a ternary alloy. I used the values -5, 0
and 5. for the first two values, it runs quite well but occurs in the third
value and it is
*ERROR status in OPT1_vol___5.0
> stop error
XCPOT3 - Error
in cycle 2ETEST: 0 CTEST: 0
MIXER END
CORE
7 matches
Mail list logo
