[Pw_forum] electric field and ferromagnetic system

[Nossa, Javier]

Dear Quantum Espresso users,
I am trying to combine LSDA+U and electric field calculation in parallel.
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 <dappleby at ciw.edu>
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