<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">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>
<fieldset></fieldset>
<br>
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