[Pw_forum] test pseudo bug?

[Hande Ustunel]

Dear Andrea,

I do in fact have this error -- not in the output of the original pseudo
generation but in the output of the test. 

Thank you very much for your prompt reply.

Best wishes,
Hande

On Wed, 24 Sep 2008, Dal Corso Andrea wrote:

> On Wed, 2008-09-24 at 17:49 +0300, Hande Ustunel wrote:
> > 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.
> 
> 
> Please check carefully the output. There should be an error message
> saying Errors in the PS-KS equations.  Your pseudo has a ghost and the
> new routine is not able to find it so it does not change the eigenvalues
> but it writes the error message. In the test case the program does not
> stop because the next test configuration might converge. 
> 
> Andrea
> 
> 
> 
> > 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