Dear Mr. Riping WANG, to obtain wannier_bands.dat file one should set plot_bands = .true. in the input file for wannier_ham.x
2016-04-11 13:00 GMT+05:00 Wang Riping <[email protected]>: > Dear all, > > > When I set form=amulet in wannier input, the calculation provide hamilto.am > and system.am bot it did not provide wannier_bands.dat and > original_bands.dat. How to get wannier_bands.dat and original_bands.dat? > > Thank you very much. > Riping Wang > 2016.4.11 > > > ******************************************* > Mr. Riping WANG > Postdoc > Center for Superfunctional Materials, > Advanced Material Research Building(Office-114), > Ulsan National Institute of Science and Technology, > UNIST-gil 50, Ulsan 44919, Republic of Korea. > Tel:(+86) 13693675973 > Email: [email protected] > Website: http://www.unist.ac.kr/ > ******************************************* > > ________________________________________ > 发件人: [email protected] <[email protected]> 代表 > [email protected] <[email protected]> > 发送时间: 2016年4月9日 18:00 > 收件人: [email protected] > 主题: Pw_forum Digest, Vol 105, Issue 9 > > 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. error becsum PAW calculation (Federico Iori) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 8 Apr 2016 17:58:19 +0200 (CEST) > From: Federico Iori <[email protected]> > Subject: [Pw_forum] error becsum PAW calculation > To: [email protected] > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi all. > > I am doing a calculation on GaAs with PAW pseudo: > > Ga.pbe-dn-kjpaw_psl.0.2.UPF > As.pbe-n-kjpaw_psl.0.2.UPF > > and when doing a NSCF run and therefore when QE is supposed to read the .save > repository I got this error: > > Error in routine read_rho_general (1): > Reading PAW becsum > > I tried with QE 5.2.0 and QE 5.3.0 but with alway the same result. > >From the source code it seems to me an error in reading the xml files > >contained in the .save directory.... > but I do not have any idea how to fix it.... > > any suggestions? > Thanks in advance. > > ***** > Here the input I am using > &control > calculation = 'nscf' > restart_mode='from_scratch', > prefix='gaas', > pseudo_dir = '/home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE' > outdir='./' > wf_collect=.true. > / > &system > ibrav= 2 > celldm(1) = 10.8828 > nat= 2 > ntyp= 2 > ecutwfc = 50 > nbnd=20 > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF > As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF > ATOMIC_POSITIONS {crystal} > Ga 0.00 0.00 0.00 > As 0.25 0.25 0.25 > K_POINTS {automatic} > 24 24 24 0 0 0 > > > > > Federico IORI > Marie Curie Fellow > Laboratoire de Physique des Solides > B?timent 510 - Rue Andr? Rivi?re > 91400 Orsay > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20160408/53806a9e/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 105, Issue 9 > **************************************** > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- С уважением, Дмитрий Коротин Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620990 Yekaterinburg Russia _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
