v.6.1 works for me either with ibrav=12 or without ibrav PG
On Thu, Aug 17, 2017 at 2:00 PM, Yogesh Kumar <[email protected]> wrote: > Dear Sir/Madam, > I am having a problem running scf calculation for LaPO4 crystal. I am > getting following error message (several times). Input file is given in the > end of the mail. I have used ibrav = 12, -12 and 13. Each time I get same > error. > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine input (1): > Input ibrav not compatible with space group number > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > > Input file > &control > calculation = 'scf', > restart_mode='from_scratch', > prefix='LaPO4', > pseudo_dir ='/home2/yogesh/PhD/LaPO4/pure/pbe/', > outdir='/home2/yogesh/quantum-espresso/tempdir/' > / > &system > * ibrav = 13*, celldm(1) = 12.9, celldm(2) = 1.03, celldm(3) = 0.95, > celldm(4) = -0.2250, nat= 6, ntyp= 3, > ecutwfc = 50.0, > ecutrho = 200.0 > occupations = 'smearing' , > degauss = 0.05 , > smearing = 'methfessel-paxton' , > space_group = 14 > / > &electrons > mixing_mode = 'TF' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > La 138.90 La.pbe-n-bpaw.UPF > P 30.973 P.pbe-n-kjpaw_psl.0.1.UPF > O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF > ATOMIC_POSITIONS crystal_sg > La 0.2815 0.1603 0.1007 > P 0.3047 0.1639 0.6121 > O 0.2503 0.0077 0.4477 > O 0.3799 0.3315 0.4964 > O 0.4748 0.1071 0.8018 > O 0.1277 0.2168 0.7101 > K_POINTS automatic > 2 2 2 0 0 0 > > > Thanks and Regards > Yogesh > > _______________________________________________ > 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
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