[Pw_forum] Problems concerning fhi2upf and cpmd2upf
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Tue Jun 10 11:29:47 CEST 2008
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.
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