<div dir="ltr"><div>I think I figured out the origin of the problem. Array "tetra" passed to "qexml_read_occ" in line 2010 of routine PW/src/pw_restart.f90 is not allocated. For obscure reasons, sometimes the code decides that unallocated == not present (tetra is an optional variable) and continues. Tetrahedra are allocated and recomputes later, everything works. Sometimes it tries to write to an unallocated variable and crashes. Workaround for v.6.1 and 6.2: remove "tetra" from the call.<br><br>--- PW/src/pw_restart.f90 2017-11-13 17:54:32.725272296 +0100<br>+++ PW/src/pw_restart.f90.orig 2017-11-13 17:54:09.630884426 +0100<br>@@ -2099,7 +2099,7 @@<br> f_inp( :, :) = 0.0d0<br> !<br> CALL qexml_read_occ( LGAUSS=lgauss, NGAUSS=ngauss, DEGAUSS=degauss, &<br>- LTETRA=ltetra, NTETRA=ntetra,TFIXED_OCC=tfixed_occ, &<br>+ LTETRA=ltetra, NTETRA=ntetra, TETRA=tetra, TFIXED_OCC=tfixed_occ, &<br> NSTATES_UP=nupdwn(1), NSTATES_DW=nupdwn(2), INPUT_OCC=f_inp, IERR=ierr )<br> !<br> ENDIF<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Nov 6, 2017 at 11:22 PM, Andrea Ferretti <span dir="ltr"><<a href="mailto:andrea.ferretti@unimore.it" target="_blank">andrea.ferretti@unimore.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
Quick follow up:<br>
<br>
the fact that QE-6.2 does not show the problem is related to the IO default, using the new xml schema. When forcing the old QEXML format, the problem is reproduced there too.<br>
<br>
Andrea<br>
<br>
<br>
---------- Forwarded message ----------<br>
Date: Mon, 6 Nov 2017 17:32:22 +0100 (CET)<br>
From: Andrea Ferretti <<a href="mailto:andrea.ferretti@unimore.it" target="_blank">andrea.ferretti@unimore.it</a>><br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Subject: Re: [Pw_forum] Problem with tetrahedra method for calculations DOS<br>
<br>
<br>
<br>
I was able to reproduce the problem using QE 6.1 with the attach set of input files.<br>
Bottom line, the variable "tetra" seems not to be properly allocated on read when qexml_read_occ is called (by read_occupations).<br>
<br>
in the tarball I've included a patched version of PW/src/pw_restart.f90 where I have attempted a fix.<br>
<br>
it seems to work (compare the results obtained with and w/o tetrahedra), though I haven't performed extensive testing.<br>
<br>
The fix is quite "quick and dirty" style and a better interface with the ktetra module would be needed (no advanced tetra method possible, no use of tetra_init done). Here I need to refer to someone more expert than me with the tetrahedra impementation.<br>
<br>
The problem is not there in v6.2 (so I don't know how relevant the fix above actually is)<br>
<br>
take care<br>
Andrea<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I cannot reproduce your problem<br>
<br>
Paolo<br>
<br>
On Thu, Nov 2, 2017 at 6:11 PM, Yedu Kondalu <<a href="mailto:nykondalu@gmail.com" target="_blank">nykondalu@gmail.com</a>> wrote:<br>
Dear Users and Experts,<br>
<br>
I am using QE v.6.1. I ran DOS calculation for Silicon using Occupations='fixed' in 'scf' and 'nscf' calculations<br>
and it was finished successfully and dos output file is created. However, when I used occupations='tetrahedra' in nscf<br>
(both scf and nscf), the dos.x calculation was terminated with the following error (I have tried for couple of systems<br>
apart from Si). Now, my question is how to use occupations='tetrahedra' in scf and nscf calculations to compute the DOS<br>
for any system. Input files are attached.<br>
<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source <br>
dos.x 0000000000687DBD qexml_module_mp_q 3753 qexml.f90<br>
dos.x 00000000005270DD pw_restart_mp_rea 2101 pw_restart.f90<br>
dos.x 00000000005239EC pw_restart_mp_pw_ 1057 pw_restart.f90<br>
dos.x 0000000000408A7B read_xml_file_ 98 read_file.f90<br>
dos.x 000000000040432B MAIN__ 95 dos.f90<br>
dos.x 000000000040422C Unknown Unknown Unknown<br>
libc.so.6 00002AF83A1E9EC5 Unknown Unknown Unknown<br>
dos.x 0000000000404129 Unknown Unknown Unknown<br>
<br>
Thank you,<br>
<br>
Regards<br>
N. Yedukondalu,<br>
IICT, Hyderabad<br>
<br>
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<br>
<br><span class="HOEnZb"><font color="#888888">
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
<br>
<br>
<br>
</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Andrea Ferretti, PhD<br>
S3 Center, Istituto Nanoscienze, CNR<br>
via Campi 213/A, 41125, Modena, Italy<br>
Tel: <a href="tel:%2B39%20059%202055322" value="+390592055322" target="_blank">+39 059 2055322</a>; Skype: andrea_ferretti<br>
URL: <a href="http://www.nano.cnr.it" rel="noreferrer" target="_blank">http://www.nano.cnr.it</a></font></span><br>______________________________<wbr>_________________<br>
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