[Wien] Infinity cycle in LAPWSO

[Oleg Artamonov]

Dear Peter,
         Thank you very much for your reply.
            Oleg.

----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, July 13, 2008 10:36 AM
Subject: Re: [Wien] Infinity cycle in LAPWSO


> Please change your input file and define some direction of magnetization.
>    0.  0.  1.       direction of magnetization (lattice vectors)
>
>
> Oleg Artamonov schrieb:
>> Dear Wien team,
>>
>> I have some troubles with my compilation of Wien2k_08. For this reason I
>> started, as a test, the calculation of W with SO using downloaded
>> "Wien2k-executable".
>> The calculation without SO is OK. Then I started initiso and LAPWSO. In 
>> the
>> first SCF-cycle LAPW0 and LAPW1 are OK, but LAPWSO starts Infinity cycle, 
>> in
>> my opinion. I have input  in the case.inso  various energy of RLO but 
>> every
>> time the computer starts infinity loop. I have been waiting for 30 
>> minutes,
>> but no changes has been obtained.
>>
>> Computer - CoreDuo, OS - Fedora fc8.
>>
>> Thanks in advance,
>>                                     Oleg Artamonov.
>> ---------------------------------------------------
>> File case.inso
>>
>> WFFIL
>>  4  1  0                      llmax,ipr,kpot
>>  -10.0000   10.0000           emin,emax (output energy window)
>>    0.  0.  0.                 direction of magnetization (lattice 
>> vectors)
>>  1                           number of atoms for which RLO is added
>>  1   -5.50      0.005          atom number,e-lo,de (case.in1), repeat NX
>> times
>>  0 0 0 0 0                    number of atoms for which SO is switch off;
>> atoms
>> -------------------------------------------------- 
>>
>>
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>
> -- 
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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