<div dir="ltr"><div>Your idea is very correct. Sorry for the bug and thank you for reporting this. Attached, the correct (I hope) version of PP/src/atomic_wfc_nc_proj.f90. In addition to the igk => igk_k change, there is also a similar npw => ngk change<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Apr 27, 2016 at 6:30 PM, MitsuakiKawamura <span dir="ltr"><<a href="mailto:mkawamura@issp.u-tokyo.ac.jp" target="_blank">mkawamura@issp.u-tokyo.ac.jp</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all QE users and developers<br>
<br>
Hello,<br>
<br>
When I was performing the calculation of PDOS by using projwfc.x code, I<br>
found a problem. The calculated system is bcc-Fe with non-colinear<br>
magnetization. Input files for pw.x and projwfc.x are as follows:<br>
$ cat <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
&control<br>
calculation = 'scf'<br>
pseudo_dir = './fe.save',<br>
outdir = './',<br>
prefix = 'fe'<br>
wf_collect = .true.<br>
/<br>
&system<br>
ibrav = 3,<br>
celldm(1) = 5.217,<br>
nat = 1,<br>
ntyp = 1,<br>
ecutwfc = 25.0,<br>
ecutrho = 200.0,<br>
report = 1,<br>
noncolin = .true.<br>
starting_magnetization(1) = 0.5<br>
angle1(1) = 90.0<br>
angle2(1) = 0.0<br>
occupations = 'smearing',<br>
smearing = "m-p"<br>
degauss = 0.05,<br>
/<br>
&electrons<br>
conv_thr = 1.0e-8<br>
mixing_beta = 0.2<br>
/<br>
ATOMIC_SPECIES<br>
Fe 55.847 Fe.pz-nd-rrkjus.UPF<br>
ATOMIC_POSITIONS<br>
Fe 0.0 0.0 0.0<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
<br>
$ cat <a href="http://proj.in" rel="noreferrer" target="_blank">proj.in</a><br>
&PROJWFC<br>
prefix = "fe",<br>
outdir ="./",<br>
emin = 14.0,<br>
emax = 15.0<br>
deltae = 0.2<br>
/<br>
<br>
And I ran pw.x and proj.x compiled with the ifort15.0.3 + openmpi1.8.8<br>
as follows:<br>
mpiexec -np 2 ~/programs/QE/espresso-5.4.0/bin/pw.x -npool 1 -in <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
mpiexec -np 2 ~/programs/QE/espresso-5.4.0/bin/projwfc.x -npool 1 -in<br>
<a href="http://proj.in" rel="noreferrer" target="_blank">proj.in</a><br>
<br>
Although pw.x finished normally, projwfc.x stoped with the following error<br>
SIGSEGV、segmentation fault occurred<br>
Image PC Routine Line<br>
Source<br>
projwfc.x 00000000009E8591 Unknown Unknown Unknown<br>
projwfc.x 00000000009E6CE7 Unknown Unknown Unknown<br>
libmpi_usempif08. 00002B7532D97952 Unknown Unknown Unknown<br>
libmpi_usempif08. 00002B7532D977A6 Unknown Unknown Unknown<br>
libmpi_usempif08. 00002B7532D85FFC Unknown Unknown Unknown<br>
libmpi_usempif08. 00002B7532D67198 Unknown Unknown Unknown<br>
libpthread.so.0 00002B7533AE0340 Unknown Unknown Unknown<br>
projwfc.x 0000000000435B2E atomic_wfc_nc_pro 111<br>
atomic_wfc_nc_proj.f90<br>
projwfc.x 000000000040D483 projwave_nc_ 1000<br>
projwfc.f90<br>
projwfc.x 0000000000407B9B MAIN__ 182<br>
projwfc.f90<br>
projwfc.x 000000000040731E Unknown Unknown Unknown<br>
libc.so.6 00002B7533D0FEC5 Unknown Unknown Unknown<br>
projwfc.x 0000000000407229 Unknown Unknown Unknown<br>
<br>
I also ran pw.x and projwfc.x with single process; this finished<br>
normally but yield PDOS which is different from that of QE5.3.0.<br>
<br>
I think this problem may be traced back to the following thing:<br>
In the change from QE5.3.0 to QE 5.4.0,<br>
the variable "igk" (indices of PW of each k) in PW/src/atomic_wfc.f90<br>
becomes "igk_k". However "igk" in PP/src/atomic_wfc_nc_proj.f90 have not<br>
changed. In fact I can calculate correctly when I apply this kind of<br>
modification to the atomic_wfc_nc_proj.f90 .<br>
Is my idea correct ?<br>
<br>
Best regards,<br>
Mitsuaki<br>
<br>
--<br>
------------------------------------------------------<br>
Dr. Mitsuaki Kawamura<br>
Software Advancement Team<br>
Supercomputer Center<br>
Materials Design and Characterization Laboratory<br>
The Institute for Solid State Physics, Kashiwa, Japan<br>
e-mail : <a href="mailto:mkawamura@issp.u-tokyo.ac.jp">mkawamura@issp.u-tokyo.ac.jp</a><br>
------------------------------------------------------<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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