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

[Andrea Dal Corso]

On Thu, 2012-07-05 at 14:27 +0300, Thaneshwor Kaloni wrote:
> 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

This option is not implemented. You cannot do a finite electric field
calculation with spin-orbit coupling.  

HTH

Andrea


> 
> 
> 
> 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
>         KSA, Saudi Arabia
> 
> 
> 
> 
> -- 
> Best regards, Kaloni
> Web page:
> http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
> 
> 
> 
> 
> 
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it