[Pw_forum] Failed in tests and examples

[Mostafa Youssef]

Dear Fei,

I'm not very familiar with notation used in the PP header. May be somebody can comment else.


Mostafa
MIT

>Dear Mostafa

>Thank you for your useful suggestions. All the examples and tests work well for me now after I >have checked the corresponding pseudo files.

>Beside, two questions about the pseudo files I do not understand, take Ni.pz-nd-rrkjus.UPF as >example, which is attached below.

>I thick the columns followed by the “nl  pn  l   occ  Rcut  Rcut US   E pseu” are used for generation the pseudo, what is the meaning of pn? The pseudo was generated with a Scalar-Relativistic >Calculation, is it spin-polarized?

>And what about the meaning of the four fields “SLA  PZ NOGX NOGC” indicated in exchange-correlation line (colored in red). I have checked the instructions of UPF, but not find the answers.

>Regards
>Fei
>USC

*****************************************************************************
<PP_INFO>
Generated using Andrea Dal Corso code (rrkj3)
Author: Andrea Dal Corso   Generation date: unknown
Info:   Ni LDA 3d9 4s1 RRKJ3 US
    1        The Pseudo was generated with a Scalar-Relativistic Calculation
  1.70000000000E+00    Local Potential cutoff radius
nl  pn  l   occ               Rcut            Rcut US             E pseu
4S  1  0  1.00      2.00000000000      2.50000000000      0.00000000000
4S  1  0  0.00      2.00000000000      2.50000000000      0.00000000000
4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
4P  2  1  0.00      2.40000000000      2.60000000000      0.00000000000
3D  3  2  9.00      1.60000000000      2.50000000000      0.00000000000
3D  3  2  0.00      1.60000000000      2.50000000000      0.00000000000
</PP_INFO>

<PP_HEADER>
   0                   Version Number
  Ni                   Element
   US                  Ultrasoft pseudopotential
    T                  Nonlinear Core Correction
 SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
   10.00000000000      Z valence
  -73.05868500700      Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
    2                  Max angular momentum component
 1203                  Number of points in mesh
    2    6             Number of Wavefunctions, Number of Projectors
 Wavefunctions         nl  l   occ
                       4S  0  1.00
                       3D  2  9.00





At 2015-08-26 12:07:25, "Mostafa Youssef" <myoussef at mit.edu> wrote:
Dear Fei

As the message indicates there is a problem in reading the norm conserving pseudopotential file. I think this may also be the reason why example01 did not work because it uses NC PP for Si.

Try the attached version of the H and O PP used in the H2O test. The attached worked for me. Or may be download a Si NCPP from Q.E website and try again example 1 (of course after modifying the name of the PP in the input file). Or even try example with Ultrasoft PP to see if it works at all with your compiled version of Q.E.


Also diff the attached with the ones you have to see what is the cause of the problem.


Mostafa
MIT


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