[Pw_forum] Fe pseudopotential (pslibrary) test failed

[Peng Chen]

Dear All,

Recently, I tested Fe.pz-spn-rrkjus.in and Fe.rel-pz-spn-rrkjus.in from
pslibrary. There are two "problems" in the output:

1. the energy in the test with spherical waves is  a little lower than that
from all electron calculation. Is it reasonable?
part of output:
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     3S   1( 2.00)       -6.87296       -6.87292       -0.00004
     2 1     3P   1( 6.00)       -4.40452       -4.40448       -0.00004
     2 0     4S   1( 2.00)       -0.40342       -0.40341       -0.00001
     3 2     3D   1( 6.00)       -0.56965       -0.56961       -0.00003
     3 1     4P   1( 0.00)       -0.10550       -0.10550       -0.00000

 Cutoff (Ry) :  110.0
                           N = 1       N = 2       N = 3
     E(L=0) =        -6.8963 Ry   -0.4136 Ry   -0.0008 Ry
     E(L=1) =        -4.4514 Ry   -0.1311 Ry    0.0203 Ry
     E(L=2) =        -0.5736 Ry    0.0340 Ry    0.0747 Ry

Here -6.8963 < -6.87296, -4.4514 < -4.40452.

2. For some test configurations, the difference of PS and AE are very
large. And some configuration tests even failed and give error  "from
chargeps : error #         1      negative rho".

     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     3S   1( 2.00)       -9.60696      -12.19076        2.58380
     2 1     3P   1( 6.00)       -7.12183       -7.12183        0.00000
     2 0     4S   1( 0.00)       -2.30301       -2.30301        0.00000
     3 2     3D   1( 5.00)       -3.19807       -0.29435       -2.90371
     3 1     4P   1( 0.00)       -1.76774       -1.76774        0.00000

The inputs for Fe pseudopotential and my test are shown below, I am not
sure if there is something wrong with my test input. Please let me know if
it is not correct.

Fe.pz-spn-rrkjus.in:

&input
   title='Fe',
   zed=26.,
   rel=1,
   config='[Ar] 4s2.0 3d6.0 4p0',
   iswitch=3,
   dft='LDA'
 /
 &inputp
   pseudotype=3,
   file_pseudopw='Fe.pz-spn-rrkjus.UPF',
   author='ADC',
   lloc=-2,
   rcloc=1.8,
   which_augfun='PSQ',
   rmatch_augfun=0.68,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.6,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  1.10  1.30  0.0
4S  2  0  2.00  0.00  0.80  1.40  0.0
3P  2  1  6.00  0.00  1.00  1.30  0.0
4P  3  1  0.00  0.00  1.00  1.60  0.0
3D  3  2  6.00  0.00  1.40  2.00  0.0
3D  3  2  0.00 -0.40  1.40  2.00  0.0

Fe.testpz-spn-rrkjus.in:

 &input
        iswitch=2,

        rel=1,
        zed=26.0,
        config="[Ne] 3s2 3p6 4s2 3d6 4p0"
        dft='LDA',
 /
 &test
        file_pseudo="Fe.pz-spn-rrkjus.UPF",
        nconf=8,
        configts(1)="3s2 3p6 4s2 3d6 4p0",
        configts(2)="3s2 3p6 4s2 3d5 4p0",
        configts(3)="3s2 3p6 4s2 3d4 4p0",
        configts(4)="3s2 3p6 4s2 3d3 4p0",
        configts(5)="3s2 3p6 4s1 3d6 4p0",
        configts(6)="3s2 3p6 4s0 3d6 4p0",
        configts(7)="3s2 3p6 4s0 3d5 4p0",
        configts(8)="3s2 3p6 4s0 3d4 4p0",
       ecutmin=30,ecutmax=110,decut=20
 /

P.S. I didn't find Tb and Dy  pseudopotential  for Quantum Espresso, please
kindly let me know if someone can provide or know  where to find them. I
actually tried to create them using ld1.x, but the result is very bad and
it is frustrating.

-- 
  Best Regards.
        Peng
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