<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi,<br><br>Have you searched the forum archive or seen the User Guide in /Doc before posting your <br>message?<br><div><br>Bests,<br>Eyvaz. <br><br></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Bongani Ngwenya <bongani.ngwenya@gmail.com><br><b><span
style="font-weight: bold;">To:</span></b> pw_forum@pwscf.org<br><b><span style="font-weight: bold;">Sent:</span></b> Fri, February 11, 2011 8:20:56 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] BN problem<br></font><br>
Dear all,<br><br>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 <br><br>"from davcio : error # 10<br> error while reading from file<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>"<br><br>The following is the input file I used:<br><br><br>&control<br> pseudo_dir = '.',<br>
calculation = 'scf',<br> prefix = 'BN_5X5',<br> restart_mode = 'restart',<br><br>/<br><br>&system<br> ibrav = 0, <br> celldm(1) = 23.73887,<br> nat = 50,<br> ntyp = 2,<br>
ecutwfc = 38,<br> ecutrho = 304,<br> occupations='smearing',<br> degauss=0.003,<br> smearing='mp',<br>/<br><br>&electrons<br> conv_thr = 1.D-7, <br> mixing_beta = 0.8,<br><br>/<br><br>
&ions<br> ion_dynamics = 'damp',<br>\<br><br>ATOMIC_SPECIES<br>B 10.811 B.pbe-n-van_ak.UPF <br>N 14.007 N.pbe-van_ak.UPF<br><br>ATOMIC_POSITIONS {alat}<br>B 0.00000 0.00000 0.50000<br>N 0.11547 0.00000 0.50000<br>
B 0.17321 0.10000 0.50000<br>B 0.17321 -0.10000 0.50000<br>N 0.28868 0.10000 0.50000<br>N 0.28868 -0.10000 0.50000<br>B 0.34641 0.00000 0.50000<br>B 0.34641 -0.20000 0.50000 <br>B 0.34641 0.20000 0.50000 <br>
N 0.46188 0.00000 0.50000<br>N 0.46188 0.20000 0.50000<br>N 0.46188 -0.20000 0.50000<br>B 0.51962 0.10000 0.50000<br>B 0.51962 -0.10000 0.50000<br>B 0.51962 0.30000 0.50000 <br>B 0.51962 -0.30000 0.50000<br>
N 0.63509 0.10000 0.50000<br>N 0.63509 -0.10000 0.50000<br>N 0.63509 0.30000 0.50000<br>N 0.63509 -0.30000 0.50000<br>B 0.69282 0.00000 0.50000<br>B 0.69282 0.20000 0.50000<br>B 0.69282 -0.20000 0.50000<br>
B 0.69282 0.40000 0.50000<br>B 0.69282 -0.40000 0.50000<br>N 0.80829 0.00000 0.50000<br>N 0.80829 0.20000 0.50000<br>N 0.80829 -0.20000 0.50000<br>N 0.80829 0.40000 0.50000<br>N 0.80829 -0.40000 0.50000<br>
B 0.86603 0.10000 0.50000<br>B 0.86603 -0.10000 0.50000<br>B 0.86603 0.30000 0.50000<br>B 0.86603 -0.30000 0.50000<br>N 0.98149 0.10000 0.50000<br>N 0.98149 -0.10000 0.50000<br>N 0.98149 0.30000 0.50000<br>
N 0.98149 -0.30000 0.50000<br>B 1.03923 0.00000 0.50000<br>B 1.03923 0.20000 0.50000<br>B 1.03923 -0.20000 0.50000<br>N 1.15470 0.00000 0.50000<br>N 1.15470 0.20000 0.50000<br>N 1.15470 -0.20000 0.50000<br>
B 1.21244 0.10000 0.50000 <br>B 1.21244 -0.10000 0.50000<br>N 1.32791 0.10000 0.50000 <br>N 1.32791 -0.10000 0.50000 <br>B 1.38564 0.00000 0.50000<br>N 1.50111 0.00000 0.50000<br><br>K_POINTS {automatic} <br>
10 10 1 0 0 0<br><br>CELL_PARAMETERS {hexagonal}<br>0.866025404 0.50000 0.00000<br>0.866025404 -0.50000 0.00000<br>0.00000 0.00000 1.94071<br clear="all"><br><br>Please help me do a successful calculation.<br><br>Regards,<br>
<br>Bongani Ngwenya<br>Cell: 0027 84 429 5399<br>Office: 0027 12 420 3114<br>Fax: 0027 86 517 6293<br><a rel="nofollow" ymailto="mailto:bongani.ngwenya@gmail.com" target="_blank" href="mailto:bongani.ngwenya@gmail.com">bongani.ngwenya@gmail.com</a><br><a rel="nofollow" ymailto="mailto:mabotho@yahoo.co.uk" target="_blank" href="mailto:mabotho@yahoo.co.uk">mabotho@yahoo.co.uk</a><br>
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