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Dear Muhammad,<br>
I compiled qe-5.3 with gfortran-4.8, mpich-3.04, gcc-4.8, and
fftw-3.3.4<br>
<br>
I was able to run your script without problem.<br>
My suspect is that you've some problems with fft interface.<br>
Did you specify -D__FFTW3 in the DFLAGS?<br>
How do you link the fftw library?<br>
<br>
Nicola<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 01/31/2016 04:35 PM, Muhammad Zafar
wrote:<br>
</div>
<blockquote
cite="mid:1492758281.2814353.1454254519548.JavaMail.yahoo@mail.yahoo.com"
type="cite">
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charset=windows-1252">
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font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, sans-serif;font-size:13px">
<div id="yui_3_16_0_1_1454253132236_6306"><span></span></div>
<div id="yui_3_16_0_1_1454253132236_6307">
<div id="yui_3_16_0_1_1454253132236_6423">Dear all</div>
<div dir="ltr" id="yui_3_16_0_1_1454253132236_6424">I am
facing some strange problem about all versions from 5.0 to
5.3.0 of Quantum Espresso. I serached archievs at pwscf
forum but could not solve this problem.<br>
</div>
<div dir="ltr" id="yui_3_16_0_1_1454253132236_6448">I am using
Fedora GNU Fortran (GCC) 4.8.3 20140911 (Red Hat
4.8.3-7).This error also appears for parallel and serial
executions.<br class="" id="yui_3_16_0_1_1454253132236_6468">
The error is </div>
<div id="yui_3_16_0_1_1454253132236_6557" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1454253132236_6555" dir="ltr">
iteration # 1 ecut= 30.00 Ry beta=0.30<br
class="" id="yui_3_16_0_1_1454253132236_6500">
Davidson diagonalization with overlap<br class=""
id="yui_3_16_0_1_1454253132236_6502">
ethr = 1.00E-02, avg # of iterations = 3.3<br
class="" id="yui_3_16_0_1_1454253132236_6504">
<br class="" id="yui_3_16_0_1_1454253132236_6506">
Program received signal SIGSEGV: Segmentation fault -
invalid memory reference.<br class=""
id="yui_3_16_0_1_1454253132236_6508">
<br class="" id="yui_3_16_0_1_1454253132236_6510">
Backtrace for this error:<br class=""
id="yui_3_16_0_1_1454253132236_6512">
#0 0x411ECDD3<br class=""
id="yui_3_16_0_1_1454253132236_6514">
#1 0x411ED498<br class=""
id="yui_3_16_0_1_1454253132236_6516">
#2 0x400003FF<br class=""
id="yui_3_16_0_1_1454253132236_6518">
#3 0x410C39A9<br class=""
id="yui_3_16_0_1_1454253132236_6520">
#4 0x4101A844<br class=""
id="yui_3_16_0_1_1454253132236_6522">
#5 0x4101A964<br class=""
id="yui_3_16_0_1_1454253132236_6524">
#6 0x41018163<br class=""
id="yui_3_16_0_1_1454253132236_6526">
#7 0x4101D7CA<br class=""
id="yui_3_16_0_1_1454253132236_6528">
#8 0x4101D283<br class=""
id="yui_3_16_0_1_1454253132236_6530">
#9 0x4101D7CA<br class=""
id="yui_3_16_0_1_1454253132236_6532">
#10 0x4101D283<br class=""
id="yui_3_16_0_1_1454253132236_6534">
#11 0x410BDCBB<br class=""
id="yui_3_16_0_1_1454253132236_6536">
#12 0x823ED22 in __fft_scalar_MOD_cfft3d at
fft_scalar.f90:1280<br class=""
id="yui_3_16_0_1_1454253132236_6538">
#13 0x823CA91 in fwfft_x_ at fft_interfaces.f90:222<br
class="" id="yui_3_16_0_1_1454253132236_6540">
#14 0x81E5CE3 in interpolate_ at interpolate.f90:75<br
class="" id="yui_3_16_0_1_1454253132236_6542">
#15 0x815372B in sum_band_ at sum_band.f90:142<br class=""
id="yui_3_16_0_1_1454253132236_6544">
#16 0x8088D55 in electrons_scf_ at electrons.f90:486<br
class="" id="yui_3_16_0_1_1454253132236_6546">
#17 0x808E586 in electrons_ at electrons.f90:132<br
class="" id="yui_3_16_0_1_1454253132236_6548">
#18 0x804D804 in run_pwscf_ at run_pwscf.f90:90<br class=""
id="yui_3_16_0_1_1454253132236_6550">
#19 0x804D537 in pwscf at pwscf.f90:30<br class=""
id="yui_3_16_0_1_1454253132236_6552">
#20 0x48ED8962<br class=""
id="yui_3_16_0_1_1454253132236_6554">
<font size="3"><b><br>
</b></font></div>
<div id="yui_3_16_0_1_1454253132236_6425"><font
id="yui_3_16_0_1_1454253132236_6843" size="3"><b
id="yui_3_16_0_1_1454253132236_6842">I perform
calculations for different lattice constants from
10.1170 to 11.7170 with difference of 0.1 ( i.e 10.2170
10.3170 10.4170 10.5170 10.6170 10.7170...and so on).
Above error appear for 10.5170, 106170, 10.8170, and
upto 11.2170 ) the rest values executes without any
error.</b></font></div>
<div id="yui_3_16_0_1_1454253132236_6747"> The input file is <br>
</div>
<div id="yui_3_16_0_1_1454253132236_6841"><br>
</div>
<div id="yui_3_16_0_1_1454253132236_6918" dir="ltr"> &CONTROL<br
class="" id="yui_3_16_0_1_1454253132236_6863">
calculation='scf',<br class=""
id="yui_3_16_0_1_1454253132236_6865">
prefix ='VSe'<br class=""
id="yui_3_16_0_1_1454253132236_6867">
tstress=.t.,tprnfor=.t.,<br class=""
id="yui_3_16_0_1_1454253132236_6869">
outdir='/home/zafar/Pwscf/scratch',<br class=""
id="yui_3_16_0_1_1454253132236_6871">
pseudo_dir='/home/zafar/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS'<br
class="" id="yui_3_16_0_1_1454253132236_6873">
verbosity='high'<br class=""
id="yui_3_16_0_1_1454253132236_6875">
/<br class="" id="yui_3_16_0_1_1454253132236_6877">
&SYSTEM<br class="" id="yui_3_16_0_1_1454253132236_6879">
ibrav= 2 ,<br class=""
id="yui_3_16_0_1_1454253132236_6881">
celldm(1)= 10.5170,<br class=""
id="yui_3_16_0_1_1454253132236_6883">
nat= 2, ntyp= 2,<br class=""
id="yui_3_16_0_1_1454253132236_6885">
ecutwfc=30.0, <br class=""
id="yui_3_16_0_1_1454253132236_6887">
ecutrho = 200.0 <br class=""
id="yui_3_16_0_1_1454253132236_6889">
/<br class="" id="yui_3_16_0_1_1454253132236_6891">
&ELECTRONS<br class=""
id="yui_3_16_0_1_1454253132236_6893">
mixing_mode = 'plain' <br class=""
id="yui_3_16_0_1_1454253132236_6895">
diagonalization='david'<br class=""
id="yui_3_16_0_1_1454253132236_6897">
mixing_beta = 0.3<br class=""
id="yui_3_16_0_1_1454253132236_6899">
conv_thr = 1.0d-8 <br class=""
id="yui_3_16_0_1_1454253132236_6901">
/<br class="" id="yui_3_16_0_1_1454253132236_6903">
ATOMIC_SPECIES<br class=""
id="yui_3_16_0_1_1454253132236_6905">
Zn 65.409 Zn.pbe-nc.UPF<br class=""
id="yui_3_16_0_1_1454253132236_6907">
Se 78.960 Se.pbe-n-nc.UPF <br class=""
id="yui_3_16_0_1_1454253132236_6909">
ATOMIC_POSITIONS crystal<br class=""
id="yui_3_16_0_1_1454253132236_6911">
Zn 0.000 0.000 0.000 <br class=""
id="yui_3_16_0_1_1454253132236_6913">
Se 0.250 0.250 0.250<br class=""
id="yui_3_16_0_1_1454253132236_6915">
K_POINTS {automatic}<br class=""
id="yui_3_16_0_1_1454253132236_6917">
9 9 9 0 0 0 <br>
</div>
<div id="yui_3_16_0_1_1454253132236_6748"><br>
</div>
<div id="yui_3_16_0_1_1454253132236_6750">Hope that some one
will help me..</div>
<div><br>
</div>
</div>
<div id="yui_3_16_0_1_1454253132236_6308" class="signature">Muhammad
Zafar <br>
PhD Scholar <br>
Department of Physics <br>
The Islamia University of Bahawalpur,Pakistan</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Nicola Varini, PhD
Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
ME B2 464 (Bātiment ME)
Station 1
CH-1015 Lausanne
+41 21 69 31332
<a class="moz-txt-link-freetext" href="http://scitas.epfl.ch">http://scitas.epfl.ch</a>
Nicola Varini </pre>
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