Xcrysden cannot open input files with atomic positions in crystal_sg units. Try to start a run, stop it and then open the output with xcrysden
Giovanni Inviato da iPhone > Il giorno 21 lug 2017, alle ore 21:35, Giovanni Cantele > <[email protected]> ha scritto: > > Xcrysden cannot open input files with atomic positions in crystal_sg units. > Try to start a run, stop it and then open the output with xcrysden > > Giovanni > > Inviato da iPhone > > > > Inviato da iPhone > Il giorno 21 lug 2017, alle ore 18:21, hamed asadi <[email protected]> > ha scritto: > >> dear all, >> I'm trying to create MoO3 input file by using space group but I can't open >> it in xcrysden, I don't know where is my bug!! I'll appreciate if someone >> helps me. >> There is my input: >> >> &control >> calculation = 'scf', >> restart_mode='from_scratch', >> pseudo_dir = './', >> outdir='./' >> / >> &SYSTEM >> ibrav = 8, >> a = 3.944, >> b = 13.982, >> c= 3.737, >> cosab=90, cosac=90, cosbc=90, >> nat = 4, >> ntyp = 2, >> space_group = 62, >> ecutwfc = 30, >> occupations='tetrahedra', >> smearing='gauss', >> degauss=0.01, >> / >> &Ions >> / >> &Cell >> / >> &electrons >> mixing_beta = 0.4, >> conv_thr = 1.0e-4, >> / >> ATOMIC_SPECIES >> Mo 95.96000 Mo.pbe-dn-rrkjus_psl.0.2.UPF >> O 15.99900 O.pbe-dn-rrkjus_psl.0.2.UPF >> ATOMIC_POSITIONS {crystal_sg} >> Mo 4c 0.085030000000000 0.101330000000000 0.250000000000000 >> O 4c 0.034800000000000 0.221200000000000 0.250000000000000 >> O 4c 0.521100000000000 0.088070000000000 0.250000000000000 >> O 4c 0.501900000000000 0.436100000000000 0.250000000000000 >> K_POINTS automatic >> 4 4 4 0 0 0 >> >> Thank you in advance. >> H. Asadi >> K. N. Toosi university of technology >> >> -- >> This message has been scanned for viruses and dangerous content by >> KNTU Antispam System (E.F.A. Project), and is believed to be clean. >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum
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