[Pw_forum] test pseudo bug?

[Dal Corso Andrea]

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    
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it