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Hi,
<div class="">Which version of Quantum Espresso are you using?</div>
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<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 27 Feb 2017, at 16:46, <a href="mailto:a3almuta@uwaterloo.ca" class="">
a3almuta@uwaterloo.ca</a> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">Hello wannier90 developers and users<br class="">
<br class="">
First thanks for the recent update to Wannier90 and introducing the symmetry adoptive feature. However, since I have updated my Wannier90 (including updating the pw2wannier90.x in my QE). I have been having an issue with the software. To try the new version
I tried to do the MoS2 wannierization again this time with the symmetry adaptive option on. This is the input file to the pw2wannier90:<br class="">
<br class="">
&inputpp<br class="">
outdir='./'<br class="">
prefix='MoS2',<br class="">
seedname = 'MoS2'<br class="">
write_unk = .true.<br class="">
reduce_unk = .true.<br class="">
write_amn = .true.<br class="">
write_mmn = .true.<br class="">
write_unkg = .false.<br class="">
write_dmn = .true.<br class="">
/<br class="">
<br class="">
While it was working before the update, now I am getting this error:<br class="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine pw2wannier90 (1):<br class="">
reading inputpp namelist<br class="">
STOP 1<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
so I decided to test the software with the examples provided. I chose the example21 with As_sp. When I ran the pw2wannier90, I got this error during computing DMN:<br class="">
<br class="">
<br class="">
<br class="">
----------------<br class="">
*** Compute DMN<br class="">
----------------<br class="">
<br class="">
Number of symmetry operators = 24<br class="">
1-th symmetry operators is<br class="">
1.0000000 0.0000000 0.0000000<br class="">
0.0000000 1.0000000 0.0000000<br class="">
<br class="">
.<br class="">
.<br class="">
.<br class="">
<br class="">
DMN(d_matrix_wann): nir = 10<br class="">
1 2 3 4 5 6 7 8 9 10<br class="">
DMN(d_matrix_wann) calculated<br class="">
<br class="">
<br class="">
DMN(d_matrix_band): nir = 10<br class="">
1<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
Error in routine gather_grid (1):<br class="">
do not use in serial execution<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br class="">
<br class="">
stopping ...<br class="">
STOP 1<br class="">
<br class="">
<br class="">
so I decided to comment the dmn calculation but I got another error when computing A:<br class="">
<br class="">
---------------<br class="">
*** Compute A<br class="">
---------------<br class="">
<br class="">
AMN: iknum = 64<br class="">
1<br class="">
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br class="">
<br class="">
Backtrace for this error:<br class="">
#0 0x100f9aa69<br class="">
#1 0x100f99e35<br class="">
#2 0x7fff92aa6529<br class="">
#3 0x7fff95a89b06<br class="">
#4 0x10096d4f6<br class="">
#5 0x10096dd6f<br class="">
#6 0x10098478d<br class="">
#7 0x100cb841e<br class="">
<br class="">
<br class="">
I tried the Cu example but I still got the same two errors.<br class="">
<br class="">
I am running it on macbook pro machine (v.10.6)<br class="">
<br class="">
May you please help me fixing this issues, mainly the MoS2 one.<br class="">
<br class="">
thanks,<br class="">
<br class="">
AbdulAziz AlMutairi<br class="">
The University of Waterloo<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
_______________________________________________<br class="">
Wannier mailing list<br class="">
<a href="mailto:Wannier@quantum-espresso.org" class="">Wannier@quantum-espresso.org</a><br class="">
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br class="">
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