<div dir="ltr">Dear Stefano.<div><br></div><div>Thank you very much for your help. </div><div>I will check the pdos of individual atoms.</div><div><br></div><div>Best wishes,</div><div><br></div><div>Juliana</div></div><br><div class="gmail_quote"><div dir="ltr">On Sat, Oct 3, 2015 at 1:35 PM stefano de gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>dear Juliana,<br>
<br>
Is the system metallic or does your calculation have a gap?<br>
<br>
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.<br>
Have you examined pdos of individual atoms ? <br>
<br>
The total magnetization comes from the partially filled 4f
electrons of Ce.<br>
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 <br>
equivalent. If there is no gap a complete compensation between up
and dw states is more strange.</div></div><div text="#000000" bgcolor="#FFFFFF"><div><br>
<br>
stefano</div></div><div text="#000000" bgcolor="#FFFFFF"><div><br>
<br>
On 03/10/2015 19:32, Juliana Morbec wrote:<br>
</div></div><div text="#000000" bgcolor="#FFFFFF">
<blockquote type="cite">
<div dir="ltr">Dear Stefano.
<div><br>
</div>
<div>Thanks for your reply. </div>
<div>I am using wf_collect = .true. and the same number of
processors for both pw.x and projwfc.x calculations: </div>
<div>
<div> Parallel version (MPI), running on 80 processors</div>
<div> K-points division: npool = 10</div>
<div> R & G space division: proc/nbgrp/npool/nimage =
8</div>
<div> wavefunctions fft division: fft and procs/group =
4 2</div>
</div>
<div><br>
</div>
<div>I tried versions v.5.2.0 and v.5.1.1. In both cases I got
total magnetization equal to zero:</div>
<div><br>
</div>
<div>
<div> Magnetic moment per site:</div>
<div> atom: 1 charge: 6.0865 magn: -0.0022
constr: 0.0000</div>
<div> atom: 2 charge: 6.2503 magn: 0.0063
constr: 0.0000</div>
<div> atom: 3 charge: 7.1620 magn: 0.9237
constr: 0.0000</div>
<div> atom: 4 charge: 6.2496 magn: -0.0045
constr: 0.0000</div>
<div> atom: 5 charge: 7.1708 magn: -0.9309
constr: 0.0000</div>
</div>
<div><br>
</div>
<div>
<div> total magnetization = 0.00 Bohr mag/cell</div>
<div> absolute magnetization = 2.13 Bohr mag/cell</div>
</div>
<div><br>
</div>
<div>but in the pdos.dat.pdos_tot pdos-up is different from
pdos-down:</div>
<div><br>
</div>
<div>
<div># E (eV) dosup(E) dosdw(E) pdosup(E) pdosdw(E)</div>
<div>-21.980 0.181E-04 0.835E-05 0.181E-04 0.835E-05</div>
<div>-21.930 0.128E-02 0.689E-03 0.128E-02 0.689E-03</div>
<div>-21.880 0.342E-01 0.212E-01 0.342E-01 0.212E-01</div>
<div>-21.830 0.361E+00 0.256E+00 0.361E+00 0.256E+00</div>
<div>-21.780 0.170E+01 0.135E+01 0.170E+01 0.135E+01</div>
<div>-21.730 0.434E+01 0.374E+01 0.434E+01 0.374E+01</div>
<div>-21.680 0.658E+01 0.627E+01 0.658E+01 0.627E+01</div>
<div>-21.630 0.509E+01 0.570E+01 0.509E+01 0.570E+01</div>
<div>-21.580 0.167E+01 0.228E+01 0.167E+01 0.228E+01</div>
<div>-21.530 0.210E+00 0.355E+00 0.210E+00 0.355E+00</div>
</div>
<div>...</div>
<div><br>
</div>
<div>In the input file I am trying the AFM configuration:</div>
<div><br>
</div>
<div>
<div> nspin = 2</div>
<div> starting_magnetization(1) = 1.0</div>
<div> starting_magnetization(2) = -1.0</div>
</div>
<div><br>
</div>
<div>where species 1 and 2 are Ce atoms (Ce1 and Ce2). </div>
<div><br>
</div>
<div>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.</div>
<div><br>
</div>
<div>Best wishes,</div>
<div><br>
</div>
<div>Juliana Morbec</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Sat, Oct 3, 2015 at 1:39 AM stefano de
gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div>A recent commit on SVN says:<br>
'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.'<br>
<br>
A run time check has been added on the SVN version as of
yesterday.<br>
<br>
Are you using twfcollect option or are you sure you are
using the same parallel configuration<br>
in the pw.x and in the pp.x calculation ?<br>
<br>
HTH<br>
<br>
stefano</div>
</div>
<div text="#000000" bgcolor="#FFFFFF">
<div><br>
<br>
<br>
On 03/10/2015 04:29, Juliana Morbec wrote:<br>
</div>
</div>
<div text="#000000" bgcolor="#FFFFFF">
<blockquote type="cite">
<div dir="ltr">Hello.
<div><br>
</div>
<div>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? </div>
<div><br>
</div>
<div>I really appreciate any help.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Juliana Morbec</div>
<div>Postdoc</div>
<div>University of Chicago </div>
</div>
<br>
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