[Pw_forum] pdos-up different from pdos-down for AFM systems

[Juliana Morbec]

Dear Stefano.

Thanks for your reply.
I am using wf_collect = .true. and the same number of processors for both
pw.x and projwfc.x calculations:
     Parallel version (MPI), running on    80 processors
     K-points division:     npool     =      10
     R & G space division:  proc/nbgrp/npool/nimage =       8
     wavefunctions fft division:  fft and procs/group =       4      2

I tried versions v.5.2.0 and v.5.1.1. In both cases I got total
magnetization equal to zero:

     Magnetic moment per site:
     atom:    1    charge:    6.0865    magn:   -0.0022    constr:    0.0000
     atom:    2    charge:    6.2503    magn:    0.0063    constr:    0.0000
     atom:    3    charge:    7.1620    magn:    0.9237    constr:    0.0000
     atom:    4    charge:    6.2496    magn:   -0.0045    constr:    0.0000
     atom:    5    charge:    7.1708    magn:   -0.9309    constr:    0.0000

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     2.13 Bohr mag/cell

but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:

# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
-21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
-21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
-21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
-21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
-21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
-21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
-21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
-21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
-21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
...

In the input file I am trying the AFM configuration:

  nspin = 2
  starting_magnetization(1) = 1.0
  starting_magnetization(2) = -1.0

where species 1 and 2 are Ce atoms (Ce1 and Ce2).

As the total_magnetization is equal to zero, I was expecting to obtain
pdos-up = pdos-down. I don't understand what I am doing wrong. I really
appreciate any help you can provide.

Best wishes,

Juliana Morbec

On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli <degironc at sissa.it>
wrote:

> A recent commit on SVN says:
> 'When pw was run with different nproc and twfcollect was not true, the
> code was still running without giving error and was executing wrongly with
> missing data.Thanks to Hande Toffoli for reporting.'
>
> A run time check has been added on the SVN version as of yesterday.
>
> Are you using twfcollect option or are you sure you are using the same
> parallel configuration
> in the pw.x and in the pp.x calculation ?
>
> HTH
>
> stefano
>
>
>
> On 03/10/2015 04:29, Juliana Morbec wrote:
>
> Hello.
>
> I am computing pdos of AFM Ce2O3, and although I obtained total magnetic
> moment equal to zero, the pdos up is different from pdos down. Does anyone
> have any idea why this happens?
>
> I really appreciate any help.
>
> Best,
>
> Juliana Morbec
> Postdoc
> University of Chicago
>
>
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