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 <degir...@sissa.it
<mailto:degir...@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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