[Pw_forum] vdW-DF + starting_magnetization

[Mohamad Moadeli]

Dear Giuseppe,

I tried the 5.3.0 version. It worked.

Thank you in advance,

Mohammad,

SCU

On Fri, Apr 22, 2016 at 6:28 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> 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
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
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>
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