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

[BARRETEAU Cyrille]

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



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Cyrille Barreteau                                 phone :      +33 (0)1 69 08 29 51
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==============================================================

________________________________
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
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