[Pw_forum] [Pw_forum]Problems in the generation of I pseudopotential

yupiaofei(SDU) yupiaofei at mail.sdu.edu.cn
Wed Mar 14 09:18:28 CET 2007


I made a test to generate the I pseudopotential, but the error appeared as follows:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_readin : error #         1
     unbound states must be empty
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
what's the wrong?

This is input file.

 &input
        title='I',
        zed=53,
        iswitch=3,
        rlderiv=2.50,
        eminld=-4.0,
        emaxld=4.0,
        deld=0.02,
        nld=5,
        config='[Kr] 4d10 5s2 5p5 ',
        dft='PW91'
 /
 &inputp
        pseudotype=3,
        lloc=2,
        rcloc=2,
        file_pseudopw='I.pw91.UPF',
        nlcc=.true.,
        rcore=1.8,
        rcloc=2.8
 /
3
4D  3 2  10.00 -0.20  2.10  2.40
5S  1 0   2.00 -0.00  3.30  3.30
5P  2 1   5.00 -0.00  3.40  3.40

&test
ecutmin=100.0,
ecutmax=200.0,
decut=20.0
/
3
4D  3 2  10.00 -0.20  2.10  2.40
5S  1 0   2.00 -0.00  3.30  3.30
5P  2 1   5.00 -0.00  3.40  3.40
 


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