Hi Paolo, Thank you very much. Here is my new input and it gives me following error, &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' , prefix = 'inouc' , verbosity = 'high' , / &SYSTEM
A = 10.117, space_group = 206 nat = 3, ntyp = 3, ecutwfc = 30, / &ELECTRONS conv_thr = 1.D-8, / ATOMIC_SPECIES In1 114.81800 In.pbe-d-rrkjus.UPF In2 114.81800 In.pbe-d-rrkjus.UPF O1 15.99900 O.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal In1 8b In2 24d 0.467 O1 48f 0.391 0.154 0.382 K_POINTS automatic 2 2 2 0 0 0 Output error, %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 2 from read_cards : error # 1 wrong number of columns in ATOMIC_POSITIONS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Thanks Manu University of Waterloo On Tue, May 31, 2016 at 3:05 PM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > A = 10.117, > > space_group = 206 > > ATOMIC_POSITIONS crystal_sg > > In1 0.250 0.250 0.250 > > In2 0.467 0.000 0.255 > > O1 0.391 0.154 0.382 > > bixbyite? > > In1 8b > In2 24d x > O1 x y z > (in newer versions, O1 48f x y z) > Replace x,y,z with whatever applies. Or, find the obvious error in > your data (the code works also with your syntax, provided input > positions are correct). > > > My output is giving symmetry which is not making any sense to me. I have > > just pasted here initial outpu also it is giving 52 atom unit cell > actually > > it is 92 atom unitcell. > > 92? 48f+24d+8b=80 in the simple cubic cell, 40 in the bcc cell > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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