[Pw_forum] vdW-DF + starting_magnetization

[Giuseppe Mattioli]

Dear Mohammad
If I remember well the new formulation of open-shell vdwdf has been implemented in the 5.2.1.or 5.3.0 version. I've performed satisfactory 
calculations with vdw-df-c09 (but I've not tested vdw-df2-c09) on an open shell molecule. It seems that you are using the 5.2.0 version. You may try 
to switch to a newer version.
HTH
Giuseppe

On Friday, April 22, 2016 06:08:23 PM Mohamad Moadeli wrote:
> 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
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