[Pw_forum] C pseudo regeneration

[Hande Ustunel]

Dear forum members,

I have a problem concerning the reproduction of one of the C
pseudopotentials. I'm trying to reproduce the C.pz-rrkjus.UPF
pseudopotential as best I can using the input provided below. Although I
get excellent agreement with the log derivatives and test cases (pls see
below), even with cutoffs of 40/400 Ryd, I get a diamond lattice constant
that is 1.2% too little and a rather bumpy E vs a curve. I've tried a
rather exhaustive set of different parameters but I haven't been able to
generate a smooth enough curve. The C.pz-rrkjus.UPF from the web site on
the other hand gives a very nice smooth curve with an error of only 0.9%
for the same calculation parameters. I've posted both curves here.

    http://www.physics.metu.edu.tr/~hande/curves

I guess the errors are not terribly different but should I be worried about
the bumpiness? If yes, it would be really helpful if anyone could spot the
difference between my input and the pseudo online. If not, any suggestion
on improving my pseudo would be more than welcome. Thank you very much in
advance. 

Best regards,
Hande

PS : I'm using version 3.2.

Input :
-------

&input
     atom='C',
     rlderiv=3.0,
     eminld=-4.0,
     emaxld= 4.0,
     deld  = 0.02,
     nld   = 3,
     config=' 1s2 2s2 2p2 3d0.00',
     iswitch=3,
     prefix='c'
     dft='pz',
 /
 &inputp
   pseudotype=3,
   lloc=2,
   tm=.false.,
   nlcc=.false.,
   file_pseudopw='C.pz.uspp-rrkj.UPF',
 /
5
2S  1  0   2     0.00  1.3 1.6
2S  1  0    0     -0.4  1.3 1.6
2P  2  1   2     0.00  1.6 1.6
2P  2  1    0     -0.1  1.6 1.6
3D  3  2   -2.0   2.00   1.3    1.3
 &test
   nconf=1,
   configts(1)='2s2 2p2 ',
 /



Test results :
--------------
Atomic configuration : s2 p2
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     2S   1( 2.00)       -1.00195       -1.00210        0.00015
     2 1     2P   1( 2.00)       -0.39860       -0.39861        0.00002

Test case 1 : s2 p1.75
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     2S   1( 2.00)       -1.20025       -1.20038        0.00012
     2 1     2P   1( 1.75)       -0.58967       -0.58941       -0.00026

Test case 2 : s1.00 p1.50
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     2S   1( 1.00)       -2.38716       -2.38539       -0.00178
     2 1     2P   1( 1.50)       -1.76433       -1.76042       -0.00391

Test case 3 : s1.00 p1.50
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     2S   1( 1.00)       -2.38716       -2.38539       -0.00178
     2 1     2P   1( 1.50)       -1.76433       -1.76042       -0.00391



-- 
Hande Ustunel
Department of Physics
Office 439
Middle East Technical University
Ankara 06531, Turkey
Tel : +90 312 210 3264
http://www.physics.metu.edu.tr/~hande