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

[Giuseppe Mattioli]

Dear Cheng-chau Chiu
You can find the input file below, among many others, here:

http://qe-forge.org/projects/pslibrary

HTH

Giuseppe


cat > Pt.$fct-n-kjpaw.in << EOF
 &input
   title='Pt',
   zed=78.,
   rel=$nrel,
   config='[Xe] 4f14 5d9.0 6s1.0 6p0.0',
   iswitch=3,
   dft='$gfun'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Pt.$fct-n-kjpaw.UPF',
   author='ADC',
   lloc=-2,
   rcloc=2.4,
   which_augfun='PSQ',
   rmatch_augfun=1.0,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.6,
   tm=.true.
 /
6
6S  1  0  1.00  0.00  2.00  2.40  0.0
6S  1  0  0.00  2.50  2.00  2.40  0.0
6P  2  1  0.00  0.00  2.30  2.50  0.0
6P  2  1  0.00  3.50  2.30  2.50  0.0
5D  3  2  9.00  0.00  1.80  2.20  0.0
5D  3  2  0.00  0.80  1.80  2.20  0.0
EOF


On Thursday 26 July 2012 13:50:22 Cheng-chau Chiu wrote:
> 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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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
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