[Pw_forum] test pseudo bug?

[Hande Ustunel]

Dear PWSCF developers,

I have been trying to generate an O pseudopotential using the 4.0
version. In the test section I noticed that the AE and PS values come out
to be identical no matter how outrageous the test configuration is. The AE
energies are also somewhat different.

I include below my input file for the test and the relevant part of the
output for both the 3.2 and the 4.0 versions. (The problem persists also in
the 4.0.2 version)

After some code mining, I MIGHT HAVE identified a possible source where in
the ascheqps.f90, the fourth input (and output) variable, which is later
called from the write_resultsps.f90 subroutine as elts(n) doesn't seem to
be modified after being set to the ae energy in the beginning. I am, of
course, really not sure if this is the real cause so I was wondering if you
could help me see my mistake (if I'm making one) or if you could confirm
that this is a bug.

Thank you very much in advance.
Best wishes,
Hande

------------------------------------------------------------

Test input :

     &input
     atom='O',
     rlderiv=4.0,
     eminld=-2.5,
     emaxld= 2.5,
     deld  = 0.02,
     nld   = 3,
     config='[He] 2s2 2p2 3s2.0 3p2.0',
     iswitch=2,
     prefix='o'
     dft='pbe',
 /
 &test
   file_pseudo='O.pbe.uspp-n-rrkj.UPF'
   nconf=3,
   configts(1)=' 2s2.00 2p1.75 ',
   configts(2)=' 2s1.80 2p2.50 ',
   configts(3)=' 2s1.80 2p1.50 ',
 /

------------------------------------------------------------

Energy diffences in the 3.2 version

Conf 1 :
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -2.72810       -4.65642        1.92832
     2 1     2P   1( 1.75)       -1.62655       -3.55432        1.92777
Conf 2 : 
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 1.80)       -1.78231       -3.85038        2.06808
     2 1     2P   1( 2.50)       -0.67236       -2.74216        2.06981
Conf 3 :
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 1.80)       -3.02350       -5.34542        2.32192
     2 1     2P   1( 1.50)       -1.93748       -4.25302        2.31555


------------------------------------------------------------

Energy diffences in the 4.0 version
Conf 1 :
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 2.00)       -2.25668       -2.25668        0.00000
     2 1     2P   1( 1.75)       -1.15425       -1.15425        0.00000    
Conf 2 :
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 1.80)       -1.61762       -1.61762        0.00000
     2 1     2P   1( 2.50)       -0.50726       -0.50726        0.00000
Conf 3 :
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     2S   1( 1.80)       -3.20787       -3.20787        0.00000
     2 1     2P   1( 1.50)       -2.12306       -2.12306        0.00000    

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