On Mon, Mar 26, 2012 at 6:33 PM, mohamed makhyoun <makhyoun2 at yahoo.com>wrote:
> Dear All: > > By running the given input file for pw.x I get the error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from check_atoms : error # 1 > atoms # 1 and # 2 overlap! > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Although I checked the input by XCRYSDEN visualization program and nothing > is wrong. > I appreciate any help. > there is a lot wrong. on a crystal lattice positions 0.0 0.0 0.0 and -1.0 0.0 0.0 are indeed the same, just shifted by an entire cell. your structure should have only one Nb atom. axel. > > Best Regard > > Mohamed > ################################################################### > > &CONTROL > calculation = 'scf' , > prefix='cu3nbs4' > restart_mode = 'from_scratch' , > outdir = '$TMP_DIR/' , > pseudo_dir = '/home/mohamed/espresso/exec/pseudo' , > verbosity = 'default' , > > / > &SYSTEM > ibrav=1 > celldm(1)= 10.397 , > nat = 20, > ntyp = 3, > ecutwfc = 60. , > nbnd=90, > / > &ELECTRONS > conv_thr=1.0D-8 , > / > ATOMIC_SPECIES > Nb 92.9064 Nb.pbe-sR-sc-us.UPF > Cu 63.546 Cu.pbe-sR-us.UPF > S 32.06 S.pbe-van-bm.UPF > ATOMIC_POSITIONS crystal > Nb 0.000000000 0.000000000 0.000000000 > Nb -1.000000000 0.000000000 0.000000000 > Nb 0.000000000 0.000000000 -1.000000000 > Nb 1.000000000 0.000000000 0.000000000 > Cu 0.500000000 0.000000000 0.000000000 > Cu 0.000000000 0.000000000 -0.500000000 > Cu -0.500000000 0.000000000 0.000000000 > Cu 0.000000000 -0.500000000 0.000000000 > Cu 0.000000000 0.500000000 0.000000000 > Cu 0.000000000 0.000000000 0.500000000 > S 0.242599953 0.242599953 0.242599953 > S 0.242599953 -0.242599953 -0.242599953 > S -0.242599953 0.242599953 -0.242599953 > S -0.242599953 -0.242599953 0.242599953 > S -0.757400047 0.242599953 0.242599953 > S 0.242599953 0.242599953 -0.757400047 > S -0.757400047 -0.242599953 -0.242599953 > S 0.757400047 0.242599953 -0.242599953 > S -0.242599953 -0.242599953 -0.757400047 > S 0.757400047 -0.242599953 0.242599953 > K_POINTS gamma > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120326/e590c3fc/attachment-0001.htm