[Pw_forum] electric field and ferromagnetic system

[Paolo Giannozzi]

On Tue, 2014-07-22 at 14:46 -0400, Nossa, Javier wrote:

> I am trying to combine LSDA+U and electric field calculation in
> parallel.

I am not sure that LSDA+U and electric field are supposed to work
together (parallel execution shouldn't be an issue). In any case, 
even without U, calculations under electric fields may be difficult
to converge. In the provided example, one performs first a calculation
at zero field, followed by one at finite field restarting from data 
of the previous one

P.

> I am getting the following error:
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%
>      Error in routine c_phase_field (9):
>      error in zgetrf
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> 
> 
>      stopping ...
> 
> 
> 
> 
> I do not know what it means.
> I did the LSDA+U without problem, so I wonder if PWSCF has the
> capability to do LSDA+U + Electric field in parallel or not.
> 
> 
> Here is a my input file:
> 
> 
> &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     prefix='NiO2',
>     lelfield=.true.,
>     nberrycyc=10
>  /
> &system
>     ibrav= 0, 
>     celldm(1)=5.60, 
>     nat=  2, ntyp= 2,
>     ecutwfc = 50.0,
>     occupations='fixed',
>     degauss = 0.00
>     nspin=2, 
>     tot_magnetization= 2.0,
>     lda_plus_u = .true.,
>     Hubbard_U(1)=8
> /
> &electrons
>     diagonalization='david',
>     conv_thr =  1.0d-8,
>     mixing_beta = 0.5,
>     efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
> /
> CELL_PARAMETERS cubic 
>  1.0 0.0 0.0
>  0.0 1.0 0.0
>  0.0 0.0 1.0
> ATOMIC_SPECIES
>  Ni  58.6934 Ni.pbe-n-kjpaw_psl.0.1.UPF
>   O  15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
> ATOMIC_POSITIONS {crystal}
> Ni  0 0 0
> O   0.5 0.5 0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0
> 
> 
> 
> 
> Please find attached the output error file
> 
> 
> 
> 
> 
> 
> Thank you very much for your help.
> 
> 
> 
> 
> -- 
> With best regards,
> Javier Francisco Nossa
> 
> 
> Postdoc at Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Road, N.W.
> Washington, DC 20015-1305
> Tel.: 1.240.476.3993
> E-mail: jnossa at carnegiescience.edu
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