[Pw_forum] from read_namelists : error # 208
Mehmet Baturay
emiss_pemiss at hotmail.com
Tue Nov 10 14:40:49 CET 2009
Hi All.. i am newbie. i am trying to learn PWscf..
i am Working on Cu2MnAl.
But when i clicked the run i am getting one error. if u help me i will be happy.
The Error :
Program PWSCF v.4.1.1 starts ...
Today is 10Nov2009 at 15: 8:14
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 208
reading namelist control
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
My input Data:
&CONTROL
title = Cu2MnAl ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/mehmet/Masaüstü/temp/' ,
pseudo_dir = '/home/mehmet/Masaüstü/pseudo2/' ,
prefix = 'cma' ,
tstress = .true. ,
tprnfor = .true. ,
lberry = .false. ,
gdir = 3 ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 11.172,
nat = 14,
ntyp = 3,
ecutwfc = 30 ,
ecutrho = 350 ,
/
&ELECTRONS
conv_thr = 1.0D-5 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-d-rrkjus.UPF
Mn 54.93805 Mn.pbe-sp-van.UPF
Al 26.98154 Al.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal
Cu 0.250000000 0.250000000 0.250000000
Cu 0.750000000 0.750000000 0.750000000
Mn 0.000000000 0.000000000 0.000000000
Al 0.500000000 0.500000000 0.500000000
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