Dear all i try do relax atomic positions with constant volume for FeRh non magnetic compound,
my input file: ################################## ?&control ??? calculation = 'vc-relax', ??? restart_mode='from_scratch', ??? prefix='FeRh', ??? pseudo_dir = '../', ??? outdir='../' ??? forc_conv_thr=1.0D-4, ? / ?&system ??? ibrav=0, ??? celldm(1) =5.45, ??? nat=? 2, ntyp= 2, ??? ecutwfc=20, ??? occupations='smearing', ??? smearing='mv', ??? degauss=0.02, ? / ?&ions ??? ion_dynamics='bfgs', ? / ?&CELL ??? cell_dynamics='bfgs', ??? cell_dofree='shape', ? / ?&electrons ??? mixing_mode = 'plain' , ??? mixing_beta = 0.5, ??? diagonalization = 'david' , ??? conv_thr = 1.0d-7, ??? electron_maxstep=1000, ? / CELL_PARAMETERS {cubic} ??? 1.000000??? 0.000000??? 0.000000 ??? 0.000000??? 1.000000??? 0.000000 ??? 0.000000??? 0.000000??? 1.000000 ATOMIC_SPECIES ??? Fe 55.85??? Fe.pz-nd-rrkjus.UPF ??? Rh 102.91?? Rh.pz-rrkjus.UPF ATOMIC_POSITIONS {crystal} ??? Fe????? 0.00000000? 0.00000000? 0.00000000 ??? Rh????? 0.50000000? 0.50000000? 0.50000000 K_POINTS {automatic} ??? 10 10 10 1 ################################## i get this error ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? from? read_namelists? : error #???????? 1 ????? reading namelist ions ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% thinks -------------------------------- Sakhraoui Taoufik Ph.D student Faculty of Sciences of Monastir Department of Physics L.M.C.N Monastir, Tunisia -------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121101/64274de8/attachment.html