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

[Juliana Morbec]

Dear Stefano.

Thank you very much for your help.
I will check the pdos of individual atoms.

Best wishes,

Juliana

On Sat, Oct 3, 2015 at 1:35 PM stefano de gironcoli <degironc at sissa.it>
wrote:

> dear Juliana,
>
> Is the system metallic or does your calculation have a gap?
>
> The charges and magnetization values on different atoms are not exactly
> the same so it seams that they are not in equivalent positions. So they
> could have non equivalent pdos.
> Have you examined pdos of individual atoms ?
>
> The total magnetization comes from the partially filled 4f electrons of Ce.
> If the system has a gap then exactly one f-related band would be fully
> occupied in the up and dw bands and the total magnetization would be 0 even
> if the individual atoms are not
> equivalent. If there is no gap a complete compensation between up and dw
> states is more strange.
>
>
> stefano
>
>
> On 03/10/2015 19:32, Juliana Morbec wrote:
>
> 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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