[Pw_forum] problems in generating pseudopotentials

[mohamed makhyoun]

Dear All:

The generation of pseudopotentials from the ld1.x code is not a trivial job I needed to generate the potential in the hse functional as well as other functionals I have many difficulties but at last I get the pbe potential for copper with the characteristics listed below (the second potential) . There are some differences between the one I produced and the one obtainable from the QE web site.
Now I am not content with my produced potential and appreciate any opinion in this respect.


Cu.pbe-n-van.UPF
 
 nl pn  l   occ               Rcut            Rcut US             E pseu
3D  3  2  9.50     10.00000000000      2.00000000000     -0.60492460120
4S  4  0  1.00     10.00000000000      2.10000000000     -0.43710222811
4P  4  1  0.50     10.00000000000      2.20000000000     -0.10740671642

Cu.pbe-rrkjus.UPF

  Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    3D  3  2 10.00      1.800      2.400    -0.370268
    4S  1  0  1.00      3.634      3.861    -0.338779
    4P  2  1  0.00      2.500      2.500    -0.051219
    Generation configuration:
    4P  2  1 -1.00      2.500      2.500     0.200000
    3D  3  2 10.00      1.800      2.400    -0.370267
    4S  1  0  1.00      2.300      2.300    -0.338778

Best regard
Mohamed Makhyoun
Faculty of Science
Alexandria Egypt

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