Dear Stefano, 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?
Best Wishes, Aaditya (University of Michigan) Best Regards, Aaditya Hambarde Phone: +91 98923 78138 Skype: aaditya.hambarde Alternate Email: [email protected] On Fri, Sep 22, 2017 at 7:30 PM, <[email protected]> wrote: > Send Pw_forum mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Fwd: phonon calculation (Lorenzo Paulatto) > 2. NMR Gipaw Calculations (Ambrozio) > 3. Help With Bandstructure Calculation (Aaditya Hambarde) > 4. Re: Help With Bandstructure Calculation (Stefano de Gironcoli) > 5. Re: Wannier function (Andrea Ferretti) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 21 Sep 2017 12:08:19 +0200 > From: Lorenzo Paulatto <[email protected]> > Subject: Re: [Pw_forum] Fwd: phonon calculation > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset=utf-8; format=flowed > > On 21/09/17 07:54, Suchitra Kumari wrote: > > I am looking for phonon calculation for silicon nanowire using QE6.0. > > Because of the complex structure and larger number of atoms (64), the > > calculation is taking too much time and not converging till the end. > > Will there be any extra parameters are to be incorporated for phonon > > computations ? > > > Dear Suchitra, > > 1. Do you manage to converge at least one q-point, or not at all? > Because the first q-point Gamma=(0,0,0) is usually faster than the > following ones (if you have any symmetry). If you do not manage to > complete at least Gamma, the other ones will be worst. > > 2. If you do manage to complete one point, it is better to run them > one-by-one, using start_q and last_q. > > 3. Do you really need to save the rotated charge density > (drho_star%open=.true.)? This part can take some time and a lot of > memory, but it is only used by third order calculation. A d3 calculation > is prohibitive with 64 atoms anyway, in any case it is much longer than > the phonon calculation. > > 4. Do you really need 8 q-points (I guess your nanotube is oriented > along z)? You are assuming that there is significant ion-ion interaction > up to 8 unit cells away. An 8x8x1 grid is largely sufficient for > graphene, which only has a much smaller unit cell, with just 2 atoms. > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ------------------------------ > > Message: 2 > Date: Thu, 21 Sep 2017 14:41:20 -0300 > From: Ambrozio <[email protected]> > Subject: [Pw_forum] NMR Gipaw Calculations > To: PWSCF Forum <[email protected]> > Message-ID: > <CAMcjompGa-uF-hK33s-QXNpEOwfxsvmRMX=6ah3er4U0nJwbE > [email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi dear users and developers, > > I have a question regarding the chemical shielding convergence using Gipaw. > As the best of my knowledge, the f-sum rule parameter is an indicative of > the convergence, corresponding to the number of valence electrons. I use a > criterion of 0.01 for the absolute error in the f-sum rule tensor > principal components. I'd like to know if this criterion is correct? I mean > ... should I take the absolute error ? or the relative one? > > Regards, > > Alan, > > Federal University of Espirito Santo, Vitoria, Brazil. > > -- > > Alan J. Romanel Ambrozio > Bacharel em F?sica > Mestre em Eng. de Materiais > Doutorando em F?sica - PPGFis > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170921/ > d2285282/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Fri, 22 Sep 2017 08:37:45 +0930 > From: Aaditya Hambarde <[email protected]> > Subject: [Pw_forum] Help With Bandstructure Calculation > To: [email protected] > Message-ID: > <CAEHGXas=Qb2QFpFR8egOwPHnpAC1mP9_gHrGkNRwwsgB8QnBMw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello, > > I am using QE 5.2.0 in windows 7(64 ) and I can run the the scf and bands > calculations. The commands that I use are: > > *E:* > *cd E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2* > *mpiexec -localonly -np 32 pw < MoS210M_1.scf.inp > MoS210M_1.scf.out* > *::mpiexec -localonly -np 32 pw < MoS210M_1.bands.inp > > MoS210M_1.bands.out* > *pause* > > However, when I run the following command, I get an error. I would > appreciate if you could help me with the error. > > *mpiexec -localonly bands <BandCalc.inp> BandCalc.out * > > The BandCalc.inp file has been copied below: > > *&BANDS* > * prefix='MoS2',* > * outdir = 'E:\Quantum ESPRESSO 64-bit 5.2.0-mpich2\MoS210M_1\outdir'* > * filband= 'MoS210M_1.bands.dat'* > * lsym= .true.,* > *\* > > This file generates the BandCalc.out file and the .dat file (which contains > the bandstructure) is not generated. The error that I get in the > BandCal.out file has been copied below: > > > *Program BANDS v.5.2.0 (svn rev. 11604) starts on 30Aug2017 at 10:26: > 7 * > > * This program is part of the open-source Quantum ESPRESSO suite* > * for quantum simulation of materials; please cite* > * "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);* > * URL http://www.quantum-espresso.org > <http://www.quantum-espresso.org>", * > * in publications or presentations arising from this work. More details > at* > * http://www.quantum-espresso.org/quote > <http://www.quantum-espresso.org/quote>* > > * Parallel version (MPI), running on 32 processors* > * R & G space division: proc/nbgrp/npool/nimage = 32* > **** namelist &inputpp no longer valid: please use &bands instead* > > * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%* > * Error in routine bands (1):* > * reading bands namelist* > * %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%%%%%%%%%%%* > > * stopping ...* > *unable to read the cmd header on the pmi context, Error = -1* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170922/ > 72cfa8d6/attachment-0001.html > > ------------------------------ > > Message: 4 > Date: Fri, 22 Sep 2017 05:13:21 +0200 > From: Stefano de Gironcoli <[email protected]> > Subject: Re: [Pw_forum] Help With Bandstructure Calculation > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > On 22/09/2017 01:07, Aaditya Hambarde wrote: > > > **** namelist &inputpp no longer valid: please use &bands instead* > > some time ago the &inputpp namelist has been renamed &bands > > stefano > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: http://pwscf.org/pipermail/pw_forum/attachments/20170922/ > 53952701/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Fri, 22 Sep 2017 10:29:19 +0200 (CEST) > From: Andrea Ferretti <[email protected]> > Subject: Re: [Pw_forum] Wannier function > To: PWSCF Forum <[email protected]> > Message-ID: <alpine.DEB.2.20.1709221028380.4238@potzie> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > > Dear Mansoureh, > > the conductor.x exectuable of WanT can perform the eigenchannel analysis > of the > transmittance but doesn't print anylonger the orbital-resolved > contribution to > the transmittance. > > In case, it is not too difficult to extract the information from the code: > eg, around line 506 of want/src/transport/conductor.f90 > the variable cond_aux(1:dimC) is filled with the quantities you are > looking for > (I think) > > BTW: want-2.6.0-beta is avaialable via the MaX userportal > http://userportal.max-centre.eu > > hope it helps > Andrea > > > Dear all > > I would like find s, px, py and pz contribution in I-V curve for a > system, > > separately. How can I set wannier function in WanT code? > > Regards > > Mansoureh Pashangpour > > IIAU > > Tehran,Iran > > > > Sent from my iPhone > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Andrea Ferretti, PhD > S3 Center, Istituto Nanoscienze, CNR > via Campi 213/A, 41125, Modena, Italy > Tel: +39 059 2055322; Skype: andrea_ferretti > URL: http://www.nano.cnr.it > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 122, Issue 22 > ***************************************** >
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