[Pw_forum] vdW-DF + starting_magnetization

[Mohamad Moadeli]

Dear all,

I am trying to use input_dft='vdw-df2-c09' for an antiferromagnetic system.

====================================================

&control
    calculation= 'relax',
    restart_mode= 'from_scratch' ,
    pseudo_dir = '~/pseudo/' ,
    outdir= 'tmp' ,
    prefix= 'vdW-afm-NiCu'
    verbosity='high' ,
    tstress= .TRUE.
    tprnfor= .TRUE.
    nstep=200 ,
/
&system
    ibrav = 4,
    celldm(1)= 4.639055, celldm(3)= 12.00000,
    nat =9 , ntyp =3,
    nspin =2, starting_magnetization(1)=0.7, starting_magnetization(2)=-0.7,
    ecutwfc = 65, ecutrho = 450,
    occupations = 'smearing',smearing='mp',degauss=0.01,
    input_dft='vdw-df2-c09' ,
/
&electrons
    conv_thr = 1.0d-6,
    mixing_mode = 'plain',
    mixing_beta = 0.3 ,
    diagonalization = 'david',
    electron_maxstep =400,
/
&IONS
    ion_dynamics= 'bfgs',
/
ATOMIC_SPECIES
    Ni   58.6934   Ni.pbe-n-rrkjus_psl.0.1.UPF
    Cu   63.546    Cu.pbe-dn-rrkjus_psl.0.2.UPF
    C    12.0107   C.pbe-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS (crystal)
Ni       *    0   0   0
Ni       *
Ni       *
Ni       *
Ni      *
Ni       *
Cu       *
C       *
C        *

K_POINTS automatic
    24 24 1   0 0 0
==============================================

I got the following error:

===============================================

     Program PWSCF v.5.2.0 starts on 24Sep2015 at 12:35: 4

     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/quote

     Parallel version (MPI), running on    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Waiting for input...
     Reading input from standard input
...
...
...
...
     Check: negative/imaginary core charge=   -0.000006    0.000000

     Initial potential from superposition of free atoms

     starting charge   78.99818, renormalised to   79.00000

     negative rho (up, down):  2.400E-05 8.455E-06

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine gcx_spin (16):
     not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine gcx_spin (16):
     not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

==================================================

It seems that running such an input is not implemented. I was wondering if
there is a solution to this problem.

Any help will be greatly appreciated.

Mohammad Moaddeli,

Shahid Chamran University of Ahvaz
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