[Pw_forum] read out settings for ld1.x run from UPF-file

Cheng-chau Chiu chiu at theochem.tu-muenchen.de
Thu Jul 26 13:50:22 CEST 2012


Dear all,
is there a possibility to read from as .UPF- file what the input was for 
the pseudopotnetial generation using ld1.x?
I am trying to reproduce the PAW for Pt published under 
http://nninc.cnf.cornell.edu/psp_files/Pt.pbe-n-kjpaw.UPF
but i still failing to do so.
I this is the input i was using:

&input
    title='Pt',
      zed=78,
    config='[Xe] 6s1 4f14 5d9 6p0'
    iswitch=3,
    dft='PBE'
    nld=3,
        eminld=-4,
        emaxld=4,
        deld=0.01d0,
        rlderiv=2.65,
 /
 &inputp
   pseudotype=3,
   nlcc=.true.,
     !new_core_ps = .true.
     rcore=1.8
  lloc= -1,
  rcloc=2.4,
  rel=1
  file_pseudopw='Pt.pbe-n-kjpaw-chiu.UPF'
   zval=10
   lpaw=.true.
     lnc2paw=.false.
     which_augfun ='BESSEL'
     rmatch_augfun= 2.3000
   tm = .true.
   file_screen='Pt/ld1.scr'
!nX n  l   occ   nrg   rmin   rcut
 /
6
6S  1 0   1.00    0.00   2.00    2.40
6S  1 0   0.00    2.50   2.00    2.40
6P  2 1   0.00    0.00   2.30    2.50
6P  2 1   0.00    3.50   2.30    2.50
5D  3 2   9.00    0.00   1.80    2.20
5D  3 2   0.00    0.80   1.80    2.20

does any body see any obvious differences between the settings in my 
input an the  UPF file posted  above?
Thank you in advance,

Cheng-chau Chiu
PhD-Student, TU Muenchen, Chemistry Department

 



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