[Pw_forum] Fwd: pwscf: energy convergence of noncollinear with spin-orbit calculations, withdraw question

[Gabriele Sclauzero]

Il giorno 08/giu/2011, alle ore 09.55, Gabriele Sclauzero ha scritto:

> Hello German,
> 
> Il giorno 01/giu/2011, alle ore 23.02, German Samolyuk ha scritto:
> 
>> I withdraw my question. It works with nosym=true.
>> German
>> 
>> 
>> ---------- Forwarded message ----------
>> From: German Samolyuk <samolyuk at gmail.com>
>> Date: Wed, May 18, 2011 at 10:25 AM
>> Subject: pwscf: energy convergence of noncollinear with spin-orbit calculations
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> 
>> 
>> Dear qe users,
>> 
>> I'm trying to calculate total energy of artificial FCC PtFe compound
>> with magnetic moment (MM) along z- and x-directionsi (MAE).
>> 
>> In order to supress oscillation of moment direction I used for MM||z calculation
>> input instructions
>> 
>>  constrained_magnetization = 'total direction' ,
>>   fixed_magnetization(1) = 0.0,
>>   fixed_magnetization(2) = 0.0,
>>   fixed_magnetization(3) = 1.0,
>> 
> 
> If it is v.>4.2, then a


Sorry, this line slipped in the reply from a previous edit. Just ignore it...

GS

§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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