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: wangrip...@outlook.com Website: http://www.unist.ac.kr/ ******************************************* ________________________________________ 发件人: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> 代表 pw_forum-requ...@pwscf.org <pw_forum-requ...@pwscf.org> 发送时间: 2016年4月9日 18:00 收件人: pw_forum@pwscf.org 主题: Pw_forum Digest, Vol 105, Issue 9 Send Pw_forum mailing list submissions to pw_forum@pwscf.org 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 pw_forum-requ...@pwscf.org You can reach the person managing the list at pw_forum-ow...@pwscf.org 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 <federico.i...@u-psud.fr> Subject: [Pw_forum] error becsum PAW calculation To: pw_forum@pwscf.org Message-ID: <253198194.532550.1460131099440.javamail.zim...@u-psud.fr> 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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 105, Issue 9 **************************************** _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum