[Pw_forum] Transport Properties (Amreen Bano)

Sat Aug 22 13:25:12 CEST 2015

Dear Amreen, 

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: 

> $ ./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 
> 
> $ ./kmesh.pl 4 4 4 wannier #this generates the list of k-points for a 4x4x4 k-grid in the wannier format

Hope that helps! 

Regards, 
---

BANG C. HUYNH
Peterhouse
University of Cambridge
CB2 1RD
The United Kingdom

On 22-08-2015 12:00, pw_forum-request at pwscf.org wrote: 

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> Today's Topics:
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> 1. Transport Properties (Amreen Bano)
> 2. segmentation fault (Vishal Gupta)
> 3. Re: segmentation fault (Bahad?r salmankurt)
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Fri, 21 Aug 2015 15:33:42 +0530
> From: Amreen Bano <banoamreen.7 at gmail.com>
> Subject: [Pw_forum] Transport Properties
> To: pw_forum at pwscf.org
> Message-ID:
> <CA+VtDcN-khFxjL+FxV-64OURtGRDz9zQB=hpAUzFoyzJ8HFE-g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> 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
> banoamreen.7 at gmail.com
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> Message: 2
> Date: Fri, 21 Aug 2015 23:13:16 +0530
> From: Vishal Gupta <vishal.gupta at iitrpr.ac.in>
> Subject: [Pw_forum] segmentation fault
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CANAZiL_Qi1F=O6+1mGx8mDfttL_ai5oNaGhh+8E1yKss0+XXsg at mail.gmail.com>
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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 :- vishal.gupta at iitrpr.ac.in
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> ------------------------------
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> Message: 3
> Date: Fri, 21 Aug 2015 21:10:42 +0300
> From: Bahad?r salmankurt <bsalmankurt at gmail.com>
> Subject: Re: [Pw_forum] segmentation fault
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CADT9cuu+hTusNYPvq6+7mHqDEPtaWTydf2_EUme9Zeq9AWhpQw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
> 
> 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 <vishal.gupta at iitrpr.ac.in>:
> 
>> 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 :- vishal.gupta at iitrpr.ac.in
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