[Pw_forum] RE : error with spin polarized calculation with SOC

[Thaneshwor Kaloni]

Dear Professor Cyrille,

Thank you very much for your prompt and kind reply.
But still I am getting following kind of error with inclusion of nspin=4

 from iosys : error #         1
     LSDA not available with electric field


On Thu, Jul 5, 2012 at 2:18 PM, BARRETEAU Cyrille
<cyrille.barreteau at cea.fr>wrote:

>  If you want to use SOC or do non-collinear caculation you should take
> nspin=4
> (If you do not define nspin it will be automatically be set to 4)
>
>   Cyrille
>
>
>  ============================================================
> Cyrille Barreteau                                 phone :      +33 (0)1 69 08 29 51
> CEA Saclay                                       cellphone:   +33 (0)6 47 53 66 52
> IRAMIS, SPCSI,  Bat. 462                fax :            +33 (0)1 69 08 84 46
> 91191 Gif sur Yvette Cedex               email:            cyrille.barreteau at cea.fr
> FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ==============================================================
>
>   ------------------------------
> *De :* pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part
> de Thaneshwor Kaloni [tkaloni at gmail.com]
> *Date d'envoi :* jeudi 5 juillet 2012 12:47
> *À :* pw_forum
> *Objet :* [Pw_forum] error with spin polarized calculation with SOC
>
>   Dear QE Users,
>
>  I would like to perform spin polarized calculations with SOC.
> I am receiving following errors. Could anyone please assist me?
>
>
>  **************************************
> INPUT
> ***************************************
>  &control
>     calculation='scf',
>     restart_mode='from_scratch',
>     prefix='C',
>     pseudo_dir = '/home/kalonitp/code/pseudo/',
>     outdir='t/',
>     tefield = .true.
>     dipfield = .true.
> /
>  &system
>     ibrav = 4, a=3.86, b=3.86,
>     c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
>     nat=2, ntyp=1, nbnd=10,
>     ecutwfc =60,
>     occupations='smearing',smearing='gaussian', degauss=0.05,
>     lspinorb=.true.
>     noncolin=.true.
>     nspin=2,
>     starting_magnetization=0.7
>     london=.true.
>     edir = 3
>     eamp = 0.001
>     emaxpos = 0.5
>     eopreg = 0.1
> /
>  &ELECTRONS
>     mixing_beta=0.7,
>     conv_thr = 1.0D-6,
> /
> ATOMIC_SPECIES
> Si    28.0855     Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS (crystal)
> Si      -0.001668875  -0.003337750   0.007491059
> Si       0.331668875   0.663337750   0.037508941
> K_POINTS {automatic}
> 8 8 1 0 0 0
>
>  ******************************************************
> OUTPUT
> *************************************************************
>      Program PWSCF v.4.3.1      starts on  5Jul2012 at 11:13:34
>
>       This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>
>       Parallel version (MPI), running on    10 processors
>      R & G space division:  proc/pool =   10
>
>       Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>      Presently no symmetry can be used with electric field
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from iosys : error #         1
>      noncolin .and. nspin==2 are conflicting flags
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>       stopping ...
>
>  Best, Kaloni
>  *King Abdullah University of Science and Technology<http://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&ved=0CE4QFjAA&url=http%3A%2F%2Fwww.kaust.edu.sa%2F&ei=onD1T-nUMY-EhQfu3MznBg&usg=AFQjCNHJzMdOUU1yTNpoXW5ZvxZP5_Xh4g&sig2=lyRtZOfF3o4sI2zekG6QnQ>
> * KSA, Saudi Arabia
>



-- 
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
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