[Pw_forum] correct pseudopotentials

[degironc]

might not be related but prefix is a string and as such should be quoted.
stefano

ali kazempoor wrote:

>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 and also
>ecutrho in my case was converged 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 = 40,
>                     ecutrho = 350 
>                     occupations = 'smearing' ,
>                     degauss = 0.02 ,
>                    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 
>
>i get pseudopotentials for Mn and As from pwscf
>website.
>thanks
>
>
>
>
>
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