[Pw_forum] from ld1_setup : error # 2; mismatched all-electron/pseudo occupations

jiming an anjmanqi at yahoo.com.cn
Wed May 28 15:48:26 CEST 2008


Dear authors of PWscf,
I try use ld1.x to generate pseudo potential of Sb atom. Here is the input file script,
--------------------------------------------------------------------------------------------------
 &input
   title='Sb',
   zed=51.,
   rel=2,
   rlderiv=2.80,
   eminld=-5.0,
   emaxld=5.0,
   deld=0.02,
   nld=5,
   iswitch=3,
   config='[Kr] 5s2 4d10 5p3 '
   dft='PBE',
 /
 &inputp
   pseudotype=3,
   lloc=0,
   file_pseudopw='Sbrel.RRKJ3',
 /
7
4D  3  2  4.00  0.00  2.60  2.60 1.50
4D  3  2  0.00  0.00  2.60  2.60 1.50
4D  3  2  6.00  0.00  2.60  2.60 2.50
4D  3  2  0.00  0.00  2.60  2.60 2.50
5P  4  1  2.00  0.00  2.60  2.60 0.50
5P  4  1  1.00  0.00  2.60  2.60 1.50
5S  1  0  2.00  0.00  2.60  2.60 0.50
------------------------------------------------------------------------------------------------------------
And the stopping message is:
---------------------------------------------------------------------------------------------------------------
 program ld1 starts. version 3.2.3
     today is 28May2008 at 10:51:31


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_setup : error #         2
     mismatched all-electron/pseudo occupations
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
------------------------------------------------------------------------------------------------------------------------------------------------
 Where is the wrong of the input file? Thank you.
Jiming An


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