[Pw_forum] [pw_forum]Problem with pseudopotential generation: the case of Po

[Zhiping Yin]

Dear PWscf users,

I tried to generate a pseudopotential for Po with the ld1 code. I tried to
generate both an USPP and a NCPP.   The USPP and NCPP  were  generated with
no error/warning messages in the output files. However, when I tried to test
the generated pseudopotential, it ran into problems. I had no experience on
pseudopotential generation before.  Can someone help me to check if there is
any mistake with the input files? Thanks very much.

The input file for the generation of the USPP:

 &input
        title='Po',
        zed=84.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-5.0,
        emaxld=5.0,
        deld=0.02,
        nld=5,
        config='[Xe] 4f14. 5d10. 6s2 6p4',
        dft='PZ'
 /
 &inputp
        pseudotype=3,
        lloc=0,
        file_pseudopw='Po.rel.us.5d.RRKJ3',
        nlcc=.true.,
 /
9
5D  3  2  4.00  0.00  2.20  2.30  1.50
5D  3  2  0.00 -0.20  2.20  2.30  1.50
5D  3  2  6.00  0.00  2.30  2.40  2.50
5D  3  2  0.00 -0.20  2.30  2.40  2.50
6P  2  1  2.00  0.00  2.80  2.80  0.50
6P  2  1  0.00 -0.20  2.80  2.80  0.50
6P  2  1  2.00  0.00  2.90  2.90  1.50
6P  2  1  0.00 -0.20  2.90  2.90  1.50
6S  1  0  2.00  0.00  2.50  2.50  0.50

The USPP was generated with no error in the output file.
The input for the testing of the USPP:

 &input
        title='Po',
        zed=84.0,
        rel=2,
        iswitch=2,
        rlderiv=2.50,
        eminld=-5.0,
        emaxld=5.0,
        deld=0.02,
        nld=5,
        config='[Xe] 4f14. 5d10. 6s2 6p4',
        dft='PZ'
 /
 &test
  nconf=1
  file_pseudo='Po.rel.us.5d.RRKJ3.UPF',
  configts(1)='4f14. 5d10. 6s2 6p4'
 /


The input file for the generation of the NCPP:

 &input
        title='Po',
        zed=84.0,
        rel=2,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=5,
        config='[Xe] 4f14. 5d10. 6s2 6p4',
        dft='PZ'
 /
 &inputp
        pseudotype=2,
        lloc=0,
        file_pseudopw='Po.rel.5d.RRKJ3',
        nlcc=.true.,
 /
5
5D  3  2  4.00  0.00  2.10  2.30  1.50
5D  3  2  6.00  0.00  2.10  2.30  2.50
6P  2  1  2.00  0.00  2.70  2.70  0.50
6P  2  1  2.00  0.00  2.80  2.80  1.50
6S  1  0  2.00  0.00  2.40  2.40  0.50

Again, the NCPP was generated with no error in the output file.
The input for the testing of the NCPP:

 &input
        title='Po',
        zed=84.0,
        rel=2,
        iswitch=2,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=5,
        config='[Xe] 4f14. 5d10. 6s2 6p4',
        dft='PZ'
 /
 &test
  nconf=1
  file_pseudo='Po.rel.5d.RRKJ3.UPF',
  configts(1)='4f14. 5d10. 6s2 6p4'
 /


Sincerely,
Zhiping Yin



-- 
Zhiping Yin
graduate student
department of physics
UC Davis
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