[Pw_forum] Why does the script of example As has two 4P rows and two 4Drows.

jiming an anjmanqi at yahoo.com.cn
Wed May 21 23:59:09 CEST 2008


Dear authors  of  pwscf:
I want to generate Sb atom pseudo potential, so, I read the document and the examples carefully. Here is the script of example As:
------------------------------------------------------------------------------------------------------------------------------------
&input
   title='As',
   zed=33.,
   rel=2,
   rlderiv=2.50,
   eminld=-4.0,
   emaxld=4.0,
   deld=0.02,
   nld=5,
   iswitch=3,
   config='[Ar] 3d10 4s2 4p3 4d-1'
   dft='LDA',
 /
 &inputp
   pseudotype=2,
   lloc=2,
   file_pseudopw='Asrel.RRKJ3',
 /
5
4S  1  0  2.00  0.00  2.20  2.20  0.50
4P  2  1  2.00  0.00  2.20  2.20  0.50
4P  2  1  1.00  0.00  2.20  2.20  1.50
4D  3  2  0.00  0.05  2.30  2.30  1.50
4D  3  2  0.00  0.05  2.30  2.30  2.50
------------------------------------------------------------------------------------------------------------------------------------------------
But I can not understand why the script has two 4P rows and two 4D rows.  Could you explain them for me ? Thank you.
Jiming An


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