Maybe. And maybe the following message, appearing after a few lines of output, raises a red flag:
Warning: card ATOMIC_COORDINATES CRYSTAL_SG ignored Warning: card SI 6D 0.1 0.2 0.3 ignored Paolo On Mon, Jun 12, 2017 at 12:57 PM, Giovanni Cantele <[email protected]> wrote: > maybe the solution is that ATOMIC_COORDINATES is actually ATOMIC_POSITIONS > > giovanni > > On 12 Jun 2017, at 12:37, Marco Di Gennaro <[email protected]> > wrote: > > Dear all, > > I keep having the same error: "space_group requires crystal_sg atomic > coordinates" even though I specify the "ATOMIC_COORDINATES crystal_sg" card. > > Let's take spacegroup 168 as an example. From here: > http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list > > For the lowest multiplicity position 1a, the coordinates are 0,0,z. > Shall I specify 6 lines with only one coordinate? eg > ATOMIC_COORDINATES crystal_sg > Si 1a 0.0 > Si 1a 0.05 > Si 1a 0.10 > Si 1a 0.15 > Si 1a 0.20 > Si 1a 0.25 > Instead, for the highest multiplicity position, 6d, there are 6 symmetry > operations: (x,y,z) (-y,x-y,z) (-x+y,-x,z) (-x,-y,z) (y,-x+y,z) (x-y,x,z) > would this be the case? > ATOMIC_COORDINATES crystal_sg > Si 6d 0.1 0.2 0.3 > > So far I cannot get rid of the message above. > Please find my whole input file below. > Thanks in advance, > cheers. > > &CONTROL > calculation = 'scf' > nstep = 100 > outdir = './out/' > prefix = 'aiida' > pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE/' > restart_mode = 'from_scratch' > title = 'Crystal 168' > verbosity = 'high' > / > &SYSTEM > degauss = 1.0000000000d-02 > ecutrho = 240 > ecutwfc = 30 > ibrav = 0 > nat = 6 > nbnd = 100 > ntyp = 1 > occupations = 'smearing' > smearing = 'cold' > space_group = 168 > / > &ELECTRONS > conv_thr = 6.0000000000d-06 > / > ATOMIC_SPECIES > Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF > K_POINTS automatic > 4 4 1 0 0 0 > ATOMIC_COORDINATES crystal_sg > Si 6d 0.1 0.2 0.3 > > > Marco Di Gennaro, Dr. > Nccr MARVEL - University of Basel > Phone +41 61 267 3846 > Klingelbergstrasse 80, Office 5.10 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.fisica.unina.it/~cantele > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
