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<p>Dear Amreen,</p>
<p>I'm not sure what could have gone wrong but I *suppose* that perhaps the k-grid generated by pwscf is slightly inconsistent with that required by Wannier... I think what you can do is that you can use a utility provided in the Wannier90 package, found at wannier-folder/utility/kmesh.pl to generate your required 4x4x4 k-grid that is both compatible with pwscf and Wannier90. Just change your root folder to the utility folder and type the following into the terminal:</p>
<blockquote type="cite" style="padding-left:5px; border-left:#1010ff 2px solid; margin-left:5px">
<p>$ ./kmesh.pl 4 4 4 #this generates the list of k-points for a 4x4x4 k-grid in the pwscf format; you should get 64 points in total</p>
<p>$ <span>./kmesh.pl 4 4 4 wannier <span>#this generates the list of k-points for a 4x4x4 k-grid in the wannier format</span></span></p>
</blockquote>
<p><span style="font-size: 10pt;">Hope that helps!</span></p>
<p> </p>
<p>Regards,</p>
<div>---<br />
<pre><strong>Bang C. Huynh<br /></strong>Peterhouse<br />University of Cambridge<br />CB2 1RD<br />The United Kingdom</pre>
</div>
<p>On 22-08-2015 12:00, pw_forum-request@pwscf.org wrote:</p>
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Today's Topics:
1. Transport Properties (Amreen Bano)
2. segmentation fault (Vishal Gupta)
3. Re: segmentation fault (Bahad?r salmankurt)
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Message: 1
Date: Fri, 21 Aug 2015 15:33:42 +0530
From: Amreen Bano <<a href="mailto:banoamreen.7@gmail.com">banoamreen.7@gmail.com</a>>
Subject: [Pw_forum] Transport Properties
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>
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Dear all,
I am working on transport properties using wannier package. I have
performed its example of BaTiO3 successfully. But when I move onto my
material, scf and nscf run easily in which i have taken 4 4 4 k-point grid
in scf and the k points generated in scf output i put then in nscf input.
the same k points i put in xxx.win input and when i use wannie90.x -pp it
says non-syemmetric k-points neighbors. Can anyone help me a solution for
this.
Thanks in advance
--
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-7805081167
<a href="mailto:banoamreen.7@gmail.com">banoamreen.7@gmail.com</a>
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Message: 2
Date: Fri, 21 Aug 2015 23:13:16 +0530
From: Vishal Gupta <<a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a>>
Subject: [Pw_forum] segmentation fault
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>
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I've been running an SCF calculation for a fee Ni system on High
performance cluster.
This system consists of 76 Ni atoms. The job runs fine with processors 7 or
less but it always leads to segmentation fault if the no of processors
exceeds 7.
I asked this doubt last week too and it was suggested that there might be
something wrong either with the input file or the cluster.
So, I ran an input file having single Ni atom. It worked fine with 1
processor;
it gave some errors when run on 7 or more processors(like smearing charge
or G vectors) but it never gave any error concerning "segmentation fault"
or memory leak, no matter how high the no of processors was.
So does this confirm there is something wrong with the 76 atom input file ?
If yes what could it possibly be or how can I rectify it ?
Thank You for hearing my problem.
Vishal Gupta
B.Tech. 3rd year Mechanical
Indian Institute of Technology Ropar
Rupnagar (140001), Punjab, India.
Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a>
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Message: 3
Date: Fri, 21 Aug 2015 21:10:42 +0300
From: Bahad?r salmankurt <<a href="mailto:bsalmankurt@gmail.com">bsalmankurt@gmail.com</a>>
Subject: Re: [Pw_forum] segmentation fault
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>>
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Dear Vishal Gupta
what is QE version? the same error occured when I was computing band
structure in qe 5.2.0 not 5.1.1.
maybe a older version can solve the problem.
bests
2015-08-21 20:43 GMT+03:00 Vishal Gupta <<a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a>>:</pre>
<blockquote type="cite" style="padding-left:5px; border-left:#1010ff 2px solid; margin-left:5px">I've been running an SCF calculation for a fee Ni system on High performance cluster. This system consists of 76 Ni atoms. The job runs fine with processors 7 or less but it always leads to segmentation fault if the no of processors exceeds 7. I asked this doubt last week too and it was suggested that there might be something wrong either with the input file or the cluster. So, I ran an input file having single Ni atom. It worked fine with 1 processor; it gave some errors when run on 7 or more processors(like smearing charge or G vectors) but it never gave any error concerning "segmentation fault" or memory leak, no matter how high the no of processors was. So does this confirm there is something wrong with the 76 atom input file ? If yes what could it possibly be or how can I rectify it ? Thank You for hearing my problem. Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- <a href="mailto:vishal.gupta@iitrpr.ac.in">vishal.gupta@iitrpr.ac.in</a> _______________________________________________ Pw_forum mailing list <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></blockquote>
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