[CPMD-list] VDB + NLCC works for B, not Al

[Axel Kohlmeyer]

On Fri, 17 Nov 2006, Philip Shemella wrote:

hi phil,

PS> Hi All, I am attempting to use aluminum in a calculation and I'd like to 
PS> use Al_VDB_PBE_NLCC.psp which I downloaded from the CPMD site.
PS> 
PS> Can someone test the input file below for Al and B and see if they work? 
PS>   I am able to get it to run for boron (same PP file type & input file), 
PS> but but for Al it seems that CPMD can't read the PP file...  I haven't 
PS> changed either PP file in any way.

your input seems correct. it also works nicely with the 
version of the pseudopotential file, that i have attached here.
upon closer inspection it turns out, that all Al_VDB_*NLCC.psp
files on www.cpmd.org are broken. simply try:

grep -v E Al_VDB_PBE_NLCC.psp

and you should get: the five stars do not look good.

    7    3    4    4    3    5
Al                     13.000000000    3.000000000    5.000000000
  300    2.000000000   -0.569827878
  310    1.000000000   -0.199333240
    3    1    0.900000000
    2    2  0.00000    3    8 10.00000
    2
    2  623
    0
    1
    3    3
*****    0.000000000
           2

with the attached file, i get instead:

    7    3    4   12    9    4
Aluminium              13.000000000    3.000000000    5.000000000
  300    2.000000000   -0.569827878
  310    1.000000000   -0.199333240
    3    1    0.900000000
    2    2  0.00000    3    8 10.00000
    2
    2  623
    0
    1
    3    3
    7    2.176392078
 2

i guess either the original pseudopotential got corrupted
before conversion into formatted text, or the pseudopotential
code got miscompiled.

best regards,
  axel.

PS> 
PS> Below are the input file, the bottom of the failing output, and the top 
PS> of both PP files.
PS> 
PS> Thanks, Phil
PS> 
PS> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

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