No. Even their (amass) absence in Ali's input file for phonons , I think, can not cause this error, they are read from a database.
Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ________________________________ From: Vasse chis <[email protected]> To: pw_forum at pwscf.org Sent: Thu, November 18, 2010 3:34:50 PM Subject: Re: [Pw_forum] Error in phonon calculation Dear Ali, I've noticed that where you are supposed to write the atomic mass you've written the atomic number, i.e. instead of / ATOMIC_SPECIES La 57 La.UPF Fe 26 Fe.UPF O 8 O.UPF As 33 As.UPF It should read, / ATOMIC_SPECIES La 138.9055 La.UPF Fe 55.845 Fe.UPF O 15.9994 O.UPF As 74.9216 As.UPF This correction might help? Bests, Vasse ________________________________ From: [email protected] Date: Thu, 18 Nov 2010 16:32:37 +0330 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Error in phonon calculation Yes, I am using 4.2.1 These are my input files: ====================================================== &control calculation='scf' restart_mode='from_scratch', prefix='La', pseudo_dir = './', outdir='./tmp' / &system ibrav=6, celldm(1) =7.616, celldm(3) =2.168, nat=8, ntyp=4, nspin = 1, ecutwfc = 24.0, ecutrho = 240.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons conv_thr = 1.0e-10 mixing_beta = 0.7 / ATOMIC_SPECIES La 57 La.UPF Fe 26 Fe.UPF O 8 O.UPF As 33 As.UPF ATOMIC_POSITIONS crystal Fe 0.250000000 0.750000000 0.000000000 Fe 0.750000000 0.250000000 0.000000000 As 0.750000000 0.750000000 0.169696326 As 0.250000000 0.250000000 0.830303674 O 0.250000000 0.750000000 0.500000000 O 0.750000000 0.250000000 0.500000000 La 0.750000000 0.750000000 0.657729323 La 0.250000000 0.250000000 0.342270677 K_POINTS automatic 8 8 4 0 0 0 ===================================================== phonons at Gamma &inputph tr2_ph=1.0d-18, prefix='La', outdir='./tmp', fildyn='La.dyn', trans=.true., / 0.0 0.0 0.0 ====================================================== Bests, Ali -- Ali Tavana PhD Candidate, Magnet Research Lab. (MRL) Sharif University of Technology, Tehran, Iran. Tel: +98 21 6616 4544 Fax:+98 21 4446 0799 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101118/f043a7c4/attachment.htm
