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. 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120326/4d6e688e/attachment.htm
