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
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