[Pw_forum] correct pseudopotentials

[Axel Kohlmeyer]

On Fri, 11 May 2007, ali kazempoor wrote:

hi!

your input works for me (QE 3.2cvs version, 
intel em64t cpu, intel 9.1 compiler, intel mkl 9.0).

you did not specify what version of the code
i would recommend you run some of the test examples
and check the results against the reference output.
perhaps your compiler miscompiles the code or creates
less accurate code.

cheers,

  axel.

AK> hi
AK> i run scf input file for MnAs that has NiAs -type
AK> (hexagonal)and i use ultrasoft pseudopotentials for Mn
AK> and As from espersso  and optimize k point and also
AK> ecutrho in my case was converged but my run
AK> don't converge at 50 ,55 ,.. rydberg for ecut.please
AK> correct my input file.
AK>  &CONTROL
AK>                        title = MnAs ,
AK>                  calculation = 'scf' ,
AK>                 restart_mode = 'from_scratch' ,
AK>                       outdir =
AK> '/scratch/kazempour/tmp/MnAs/' ,
AK>                   pseudo_dir =
AK> '/home/akazem/espresso-3.2/pseudo/' ,
AK>                       prefix = MnAs ,
AK>  /
AK>  &SYSTEM
AK>                        ibrav = 4,
AK>                    celldm(1) = 7.0373,
AK>                    celldm(3) = 1.5318,
AK>                          nat = 4,
AK>                         ntyp = 2,
AK>                      ecutwfc = 40,
AK>                      ecutrho = 350 
AK>                      occupations = 'smearing' ,
AK>                      degauss = 0.02 ,
AK>                     smearing = 'methfessel-paxton' ,
AK>                        nspin = 2 ,
AK>    starting_magnetization(1) = 1.0,
AK>    starting_magnetization(2) = 0.1,
AK>  /
AK>  &ELECTRONS
AK>             electron_maxstep = 100,
AK>                     conv_thr = .00001 ,
AK>  /
AK> ATOMIC_SPECIES
AK>    Mn  54.93   Mn.pbe-sp-van.UPF 
AK>    As  74.92   As.pbe-n-van.UPF 
AK> ATOMIC_POSITIONS crystal 
AK>    Mn      0.000000000    0.000000000    0.000000000  
AK>  
AK>    Mn      0.000000000    0.000000000    0.500000000  
AK>  
AK>    As      0.333333333    0.666666666    0.250000000  
AK>  
AK>    As      0.666666666    0.333333333    0.750000000  
AK>  
AK> K_POINTS automatic 
AK>   11 11 9   1 1 1 
AK> 
AK> i get pseudopotentials for Mn and As from pwscf
AK> website.
AK> thanks
AK> 
AK> 
AK> 
AK> 
AK> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.