[Pw_forum] ecut

[ali kazempoor]

hi
i run scf input file for MnAs that has NiAs -type
(hexagonal)and i use ultrasoft pseudopotentials for Mn
and As from espersso  and optimize k point but my run
don't converge at 50 ,55 ,.. rydberg for ecut.please
correct my input file.
 &CONTROL
                       title = MnAs ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir =
'/scratch/kazempour/tmp/MnAs/' ,
                  pseudo_dir =
'/home/akazem/espresso-3.2/pseudo/' ,
                      prefix = MnAs ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 7.0373,
                   celldm(3) = 1.5318,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 20,
                     occupations = 'smearing' ,
                     degauss = 0.05 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1.0,
   starting_magnetization(2) = 0.1,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = .00001 ,
 /
ATOMIC_SPECIES
   Mn  54.93   Mn.pbe-sp-van.UPF 
   As  74.92   As.pbe-n-van.UPF 
ATOMIC_POSITIONS crystal 
   Mn      0.000000000    0.000000000    0.000000000  
 
   Mn      0.000000000    0.000000000    0.500000000  
 
   As      0.333333333    0.666666666    0.250000000  
 
   As      0.666666666    0.333333333    0.750000000  
 
K_POINTS automatic 
  11 11 9   1 1 1 




 
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