Hi, Have you searched the forum archive or seen the User Guide in /Doc before posting your
message? 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: Bongani Ngwenya <[email protected]> To: pw_forum at pwscf.org Sent: Fri, February 11, 2011 8:20:56 AM Subject: [Pw_forum] BN problem Dear all, I'm trying to do an SCF calculation in quantum espresso. The program runs for a few minutes and then stops, giving the following error message "from davcio : error # 10 error while reading from file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... " The following is the input file I used: &control pseudo_dir = '.', calculation = 'scf', prefix = 'BN_5X5', restart_mode = 'restart', / &system ibrav = 0, celldm(1) = 23.73887, nat = 50, ntyp = 2, ecutwfc = 38, ecutrho = 304, occupations='smearing', degauss=0.003, smearing='mp', / &electrons conv_thr = 1.D-7, mixing_beta = 0.8, / &ions ion_dynamics = 'damp', \ ATOMIC_SPECIES B 10.811 B.pbe-n-van_ak.UPF N 14.007 N.pbe-van_ak.UPF ATOMIC_POSITIONS {alat} B 0.00000 0.00000 0.50000 N 0.11547 0.00000 0.50000 B 0.17321 0.10000 0.50000 B 0.17321 -0.10000 0.50000 N 0.28868 0.10000 0.50000 N 0.28868 -0.10000 0.50000 B 0.34641 0.00000 0.50000 B 0.34641 -0.20000 0.50000 B 0.34641 0.20000 0.50000 N 0.46188 0.00000 0.50000 N 0.46188 0.20000 0.50000 N 0.46188 -0.20000 0.50000 B 0.51962 0.10000 0.50000 B 0.51962 -0.10000 0.50000 B 0.51962 0.30000 0.50000 B 0.51962 -0.30000 0.50000 N 0.63509 0.10000 0.50000 N 0.63509 -0.10000 0.50000 N 0.63509 0.30000 0.50000 N 0.63509 -0.30000 0.50000 B 0.69282 0.00000 0.50000 B 0.69282 0.20000 0.50000 B 0.69282 -0.20000 0.50000 B 0.69282 0.40000 0.50000 B 0.69282 -0.40000 0.50000 N 0.80829 0.00000 0.50000 N 0.80829 0.20000 0.50000 N 0.80829 -0.20000 0.50000 N 0.80829 0.40000 0.50000 N 0.80829 -0.40000 0.50000 B 0.86603 0.10000 0.50000 B 0.86603 -0.10000 0.50000 B 0.86603 0.30000 0.50000 B 0.86603 -0.30000 0.50000 N 0.98149 0.10000 0.50000 N 0.98149 -0.10000 0.50000 N 0.98149 0.30000 0.50000 N 0.98149 -0.30000 0.50000 B 1.03923 0.00000 0.50000 B 1.03923 0.20000 0.50000 B 1.03923 -0.20000 0.50000 N 1.15470 0.00000 0.50000 N 1.15470 0.20000 0.50000 N 1.15470 -0.20000 0.50000 B 1.21244 0.10000 0.50000 B 1.21244 -0.10000 0.50000 N 1.32791 0.10000 0.50000 N 1.32791 -0.10000 0.50000 B 1.38564 0.00000 0.50000 N 1.50111 0.00000 0.50000 K_POINTS {automatic} 10 10 1 0 0 0 CELL_PARAMETERS {hexagonal} 0.866025404 0.50000 0.00000 0.866025404 -0.50000 0.00000 0.00000 0.00000 1.94071 Please help me do a successful calculation. Regards, Bongani Ngwenya Cell: 0027 84 429 5399 Office: 0027 12 420 3114 Fax: 0027 86 517 6293 bongani.ngwenya at gmail.com mabotho at yahoo.co.uk -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110211/680e898b/attachment.htm
