<div dir="ltr"><div class="gmail_default" style="font-family:trebuchet ms,sans-serif;font-size:small">Dear Stefano, <br><br>We have used &BANDS in the BandCal.inp file as mentioned in the email. I resimulated using QE 5.3 and was able to do the scf calculations but could not proceed further with generating the bandstructure. What could be the reason? <br><br>Best Wishes,<br>Aaditya (University of Michigan)</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="color:rgb(0,0,0);font-family:tahoma,sans-serif;font-size:small">Best Regards, </span><br></div><div><font size="2" color="#000000" face="tahoma, sans-serif">Aaditya Hambarde</font></div><div><font size="2" color="#000000" face="tahoma, sans-serif">Phone: +91 98923 78138<br>Skype: aaditya.hambarde </font></div><div><font size="2" color="#000000" face="tahoma, sans-serif">Alternate Email: <a href="mailto:hambarde@umich.edu" target="_blank">hambarde@umich.edu</a> </font></div><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Sep 22, 2017 at 7:30 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Fwd: phonon calculation (Lorenzo Paulatto)<br>
2. NMR Gipaw Calculations (Ambrozio)<br>
3. Help With Bandstructure Calculation (Aaditya Hambarde)<br>
4. Re: Help With Bandstructure Calculation (Stefano de Gironcoli)<br>
5. Re: Wannier function (Andrea Ferretti)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Thu, 21 Sep 2017 12:08:19 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.<wbr>fr</a>><br>
Subject: Re: [Pw_forum] Fwd: phonon calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:9def3181-d613-6f36-d3e5-0750f0a9b8ea@impmc.upmc.fr">9def3181-d613-6f36-d3e5-<wbr>0750f0a9b8ea@impmc.upmc.fr</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
On 21/09/17 07:54, Suchitra Kumari wrote:<br>
> I am looking for phonon calculation for silicon nanowire using QE6.0.<br>
> Because of the complex structure and larger number of atoms (64), the<br>
> calculation is taking too much time and not converging till the end.<br>
> Will there be any extra parameters are to be incorporated for phonon<br>
> computations ?<br>
<br>
<br>
Dear Suchitra,<br>
<br>
1. Do you manage to converge at least one q-point, or not at all?<br>
Because the first q-point Gamma=(0,0,0) is usually faster than the<br>
following ones (if you have any symmetry). If you do not manage to<br>
complete at least Gamma, the other ones will be worst.<br>
<br>
2. If you do manage to complete one point, it is better to run them<br>
one-by-one, using start_q and last_q.<br>
<br>
3. Do you really need to save the rotated charge density<br>
(drho_star%open=.true.)? This part can take some time and a lot of<br>
memory, but it is only used by third order calculation. A d3 calculation<br>
is prohibitive with 64 atoms anyway, in any case it is much longer than<br>
the phonon calculation.<br>
<br>
4. Do you really need 8 q-points (I guess your nanotube is oriented<br>
along z)? You are assuming that there is significant ion-ion interaction<br>
up to 8 unit cells away. An 8x8x1 grid is largely sufficient for<br>
graphene, which only has a much smaller unit cell, with just 2 atoms.<br>
<br>
<br>
<br>
--<br>
Dr. Lorenzo Paulatto<br>
IdR @ IMPMC -- CNRS & Universit? Paris 6<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" rel="noreferrer" target="_blank">http://www-int.impmc.upmc.fr/~<wbr>paulatto/</a><br>
mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 21 Sep 2017 14:41:20 -0300<br>
From: Ambrozio <<a href="mailto:alan.physic@gmail.com">alan.physic@gmail.com</a>><br>
Subject: [Pw_forum] NMR Gipaw Calculations<br>
To: PWSCF Forum <<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAMcjompGa-uF-hK33s-<wbr>QXNpEOwfxsvmRMX=<a href="mailto:6ah3er4U0nJwbEA@mail.gmail.com">6ah3er4U0nJwbE<wbr>A@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi dear users and developers,<br>
<br>
I have a question regarding the chemical shielding convergence using Gipaw.<br>
As the best of my knowledge, the f-sum rule parameter is an indicative of<br>
the convergence, corresponding to the number of valence electrons. I use a<br>
criterion of 0.01 for the absolute error in the f-sum rule tensor<br>
principal components. I'd like to know if this criterion is correct? I mean<br>
... should I take the absolute error ? or the relative one?<br>
<br>
Regards,<br>
<br>
Alan,<br>
<br>
Federal University of Espirito Santo, Vitoria, Brazil.<br>
<br>
--<br>
<br>
Alan J. Romanel Ambrozio<br>
Bacharel em F?sica<br>
Mestre em Eng. de Materiais<br>
Doutorando em F?sica - PPGFis<br>
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Message: 3<br>
Date: Fri, 22 Sep 2017 08:37:45 +0930<br>
From: Aaditya Hambarde <<a href="mailto:hambarde.aditya@gmail.com">hambarde.aditya@gmail.com</a>><br>
Subject: [Pw_forum] Help With Bandstructure Calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CAEHGXas=<a href="mailto:Qb2QFpFR8egOwPHnpAC1mP9_gHrGkNRwwsgB8QnBMw@mail.gmail.com">Qb2QFpFR8egOwPHnpAC1<wbr>mP9_gHrGkNRwwsgB8QnBMw@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello,<br>
<br>
I am using QE 5.2.0 in windows 7(64 ) and I can run the the scf and bands<br>
calculations. The commands that I use are:<br>
<br>
*E:*<br>
*cd E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2*<br>
*mpiexec -localonly -np 32 pw < MoS210M_1.scf.inp > MoS210M_1.scf.out*<br>
*::mpiexec -localonly -np 32 pw < MoS210M_1.bands.inp > MoS210M_1.bands.out*<br>
*pause*<br>
<br>
However, when I run the following command, I get an error. I would<br>
appreciate if you could help me with the error.<br>
<br>
*mpiexec -localonly bands <BandCalc.inp> BandCalc.out *<br>
<br>
The BandCalc.inp file has been copied below:<br>
<br>
*&BANDS*<br>
* prefix='MoS2',*<br>
* outdir = 'E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2\MoS210M_1\outdir'<wbr>*<br>
* filband= 'MoS210M_1.bands.dat'*<br>
* lsym= .true.,*<br>
*\*<br>
<br>
This file generates the BandCalc.out file and the .dat file (which contains<br>
the bandstructure) is not generated. The error that I get in the<br>
BandCal.out file has been copied below:<br>
<br>
<br>
*Program BANDS v.5.2.0 (svn rev. 11604) starts on 30Aug2017 at 10:26:<br>
7 *<br>
<br>
* This program is part of the open-source Quantum ESPRESSO suite*<br>
* for quantum simulation of materials; please cite*<br>
* "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);*<br>
* URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a><br>
<<a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org</a>>", *<br>
* in publications or presentations arising from this work. More details<br>
at*<br>
* <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a><br>
<<a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.<wbr>org/quote</a>>*<br>
<br>
* Parallel version (MPI), running on 32 processors*<br>
* R & G space division: proc/nbgrp/npool/nimage = 32*<br>
**** namelist &inputpp no longer valid: please use &bands instead*<br>
<br>
* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%*<br>
* Error in routine bands (1):*<br>
* reading bands namelist*<br>
* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%*<br>
<br>
* stopping ...*<br>
*unable to read the cmd header on the pmi context, Error = -1*<br>
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<br>
Message: 4<br>
Date: Fri, 22 Sep 2017 05:13:21 +0200<br>
From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] Help With Bandstructure Calculation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:61de32c6-670c-477a-41ab-dfa0accd8d63@sissa.it">61de32c6-670c-477a-41ab-<wbr>dfa0accd8d63@sissa.it</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On 22/09/2017 01:07, Aaditya Hambarde wrote:<br>
<br>
> **** namelist &inputpp no longer valid: please use &bands instead*<br>
<br>
some time ago the &inputpp namelist has been renamed &bands<br>
<br>
stefano<br>
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<br>
Message: 5<br>
Date: Fri, 22 Sep 2017 10:29:19 +0200 (CEST)<br>
From: Andrea Ferretti <<a href="mailto:andrea.ferretti@unimore.it">andrea.ferretti@unimore.it</a>><br>
Subject: Re: [Pw_forum] Wannier function<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <alpine.DEB.2.20.<wbr>1709221028380.4238@potzie><br>
Content-Type: text/plain; charset=US-ASCII; format=flowed<br>
<br>
<br>
<br>
Dear Mansoureh,<br>
<br>
the conductor.x exectuable of WanT can perform the eigenchannel analysis of the<br>
transmittance but doesn't print anylonger the orbital-resolved contribution to<br>
the transmittance.<br>
<br>
In case, it is not too difficult to extract the information from the code:<br>
eg, around line 506 of want/src/transport/conductor.<wbr>f90<br>
the variable cond_aux(1:dimC) is filled with the quantities you are looking for<br>
(I think)<br>
<br>
BTW: want-2.6.0-beta is avaialable via the MaX userportal<br>
<a href="http://userportal.max-centre.eu" rel="noreferrer" target="_blank">http://userportal.max-centre.<wbr>eu</a><br>
<br>
hope it helps<br>
Andrea<br>
<br>
> Dear all<br>
> I would like find s, px, py and pz contribution in I-V curve for a system,<br>
> separately. How can I set wannier function in WanT code?<br>
> Regards<br>
> Mansoureh Pashangpour<br>
> IIAU<br>
> Tehran,Iran<br>
><br>
> Sent from my iPhone<br>
> ______________________________<wbr>_________________<br>
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<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">+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><br>
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