[Pw_forum] Problems concerning fhi2upf and cpmd2upf

[Axel Kohlmeyer]

On Tue, 10 Jun 2008, Holger Hesske wrote:

HH> Dear pwscf-users,
HH> 
HH> (1) I tried to convert a NC-PP for Nitrogen from the fhi-website. It fails 
HH> with segfault (forrtl: severe (174): SIGSEGV, segmentation fault occurred).
HH> To test wheter it is a micompiled fhi2upf.x I convert several other PPs and it 
HH> worked fine for Oxygen, Carbon, Barium, etc. but it fails also, if I choose 
HH> an atom with odd electrons (fluorine/sodium; no semicore for all of them).
HH> The question arose: Is it my non-ability (probably), does it not work for that 
HH> special case (I couldn't find another NC_PBE_PP) or is it a general bug 
HH> (probably not)? Or even more interesting: How could I fix it and obtain a 
HH> working Nitrogen_NC_PBE_PP in UPF format? 

the fhi2upf.x converter always has been the most problematic one...


HH> (2) After failing with the fhi conversion, I tried to get one from the cpmd 
HH> package (there is one in the pp_ext_package) and convert it to UPF (works 
HH> well so far). But when starting test calculations the code stops and 
HH> complains after/with:
HH> ------------------------------------
HH> Current dimensions of program pwscf are:
HH>      Max number of different atomic species (ntypx) = 10
HH>      Max number of k-points (npk) =  40000
HH>      Max angular momentum in pseudopotentials (lmaxx) =  3
HH> 
HH> %%%%%%%%%%%%%%%%%%%%%%%%%
HH>      task #         4
HH>      from set_dft_value : error #         1
HH>      two conflicting matching values
HH>  %%%%%%%%%%%%%%%%%%%%%%%%

cpmd uses a special encoding for PBE (it has exchange and 
correlation in one special subroutine). you can fix the 
resulting pseudopotentia with a text editor by changing
SLA PW PBE PBE  in the UPF file into  SLA PW PBX PBC

cheers,
   axel.

HH> --------------------------------------
HH> I tried to attached the "original" PPs and the cpmd2UPF converted one for 
HH> reproduction tests but  the mail is to big to be send directly to the list. 
HH> 
HH> 
HH> In any case every kind of help is appreciated!
HH> Thanks in advance,
HH> 

-- 
=======================================================================
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
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If you make something idiot-proof, the universe creates a better idiot.