c should be 4.749 instead of 7.769. i wrote wrong literature value. so ignore the previous c value in the mail.
bahadir On 05/22/2012 02:54 PM, Bahadir Altintas wrote: > Hi, > I have a problem in constructing the PtH structure. > I have prepared the input with following data from J. Phys. Chem. C, > 2012, 116 (2), pp 1995--2000 > (http://http://pubs.acs.org/doi/abs/10.1021%2Fjp210780m) for hexagonal > PtH. > > Spacegroup : 194 - P63/mmc > Point group : D_6h > a=2.795 > c=7.769 Pt: 2c (1/3 2/3 0.25) > H: 2a ( 0 0 0 ) > > Point group of this input gives D_3d (-3m) instead of D_6h (6/mmm). > I am not sure what am i missing. > > here is my input for vc-relax under 100GPa (Espresso-4.3.2): > > &CONTROL > calculation = "vc-relax" , > restart_mode = 'from_scratch' , > outdir='/tmp' , > pseudo_dir ='/home/pseudos/espresso/' , > etot_conv_thr = 1.0D-14 , > forc_conv_thr = 1.0D-5 , > prefix='PtH_sp194_100GPa.opt', > tstress=.true., > verbosity='high' > / > &SYSTEM > ibrav= 4, > celldm(1)=5.2817842823, > celldm(3)=1.706261153, > nat= 4, > ntyp= 2, > ecutwfc=37 > ecutrho = 222 , > occupations = 'smearing' , > smearing = 'mp' , > degauss = 0.02 , > / > &ELECTRONS > conv_thr = 1.0d-7, > diagonalization='david' > / > &IONS > ion_dynamics = 'bfgs', > / > &CELL > cell_dynamics = 'bfgs' , > cell_factor=1.2, > press= 1000.00 > / > > ATOMIC_SPECIES > Pt 195.08 Pt.pbe-n-van.UPF > H 1.00794 H.pbe-van_ak.UPF > > ATOMIC_POSITIONS (crystal) > Pt 0.333333343 0.666666687 0.250000438 > Pt 0.666666627 0.333333313 0.749999562 > H 0.000000000 0.000000000 0.000000000 > H 0.000000000 0.000000000 0.500000000 > > K_POINTS automatic > 4 4 4 1 1 1 > > > > > > Thanks, > > Bahadir Altintas > University at Buffalo > Dept of Chemistry > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120522/a583a4c0/attachment-0001.htm
