[Pw_forum] How to fix "occupations (j) wrong"

jiming an anjmanqi at yahoo.com.cn
Wed May 21 19:12:23 CEST 2008


Hi, all,
 I want to generate pseudo potential  of  Sb  atom.  Here  are  the  input  script and wrong message:
--------------------------------------------------------------------------------------------------------
&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=1,
    rcloc=10.0,
   file_pseudopw='Sbrel.RRKJ3',
 /
7
4D  3  2  5.0  0.00  2.60  2.60  1.50
4D  3  2  0.0  0.00  2.6    2.6   1.50
4D  3  2  5.0  0.00  2.60  2.60  2.50
4D  3  2  0.0  0.00  2.6   2.6   2.50
5S  1  0  2.0  0.00  2.60  2.60  0.50
5P  2  1  2.0  0.00  2.60  2.60  0.50
5P  2  1  1.0  0.00  2.60  2.60  1.50
  ---------------------------------------------------------------------------------------------------------
 program ld1 starts. version 3.2.3
     today is 21May2008 at 13:26:23


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_psconfig : error #         1
     occupations (j) wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
---------------------------------------------------------------------------------------------------------------------------------------------------------
Ask  Proficient  to  fix  it, Thanks.

Jiming An


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