[Pw_forum] Pw_forum Digest, Vol 122, Issue 22

Fri Sep 22 14:42:46 CEST 2017

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: hambarde at umich.edu

On Fri, Sep 22, 2017 at 7:30 PM, <pw_forum-request at pwscf.org> wrote:

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> 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 <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] Fwd: phonon calculation
> To: pw_forum at pwscf.org
> Message-ID: <9def3181-d613-6f36-d3e5-0750f0a9b8ea at impmc.upmc.fr>
> 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 <alan.physic at gmail.com>
> Subject: [Pw_forum] NMR Gipaw Calculations
> To: PWSCF Forum <Pw_forum at pwscf.org>
> Message-ID:
>         <CAMcjompGa-uF-hK33s-QXNpEOwfxsvmRMX=6ah3er4U0nJwbE
> A at mail.gmail.com>
> 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
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> ------------------------------
>
> Message: 3
> Date: Fri, 22 Sep 2017 08:37:45 +0930
> From: Aaditya Hambarde <hambarde.aditya at gmail.com>
> Subject: [Pw_forum] Help With Bandstructure Calculation
> To: pw_forum at pwscf.org
> Message-ID:
>         <CAEHGXas=Qb2QFpFR8egOwPHnpAC1mP9_gHrGkNRwwsgB8QnBMw at 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*
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> ------------------------------
>
> Message: 4
> Date: Fri, 22 Sep 2017 05:13:21 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> Subject: Re: [Pw_forum] Help With Bandstructure Calculation
> To: pw_forum at pwscf.org
> Message-ID: <61de32c6-670c-477a-41ab-dfa0accd8d63 at sissa.it>
> 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
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> ------------------------------
>
> Message: 5
> Date: Fri, 22 Sep 2017 10:29:19 +0200 (CEST)
> From: Andrea Ferretti <andrea.ferretti at unimore.it>
> Subject: Re: [Pw_forum] Wannier function
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.DEB.2.20.1709221028380.4238 at 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
> > Pw_forum at pwscf.org
> > 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
>
>
>
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>
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> End of Pw_forum Digest, Vol 122, Issue 22
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