[Pw_forum] Problems concerning fhi2upf and cpmd2upf

[Holger Hesske]

Dear pwscf-users,

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

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

%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         4
     from set_dft_value : error #         1
     two conflicting matching values
 %%%%%%%%%%%%%%%%%%%%%%%%
--------------------------------------
I tried to attached the "original" PPs and the cpmd2UPF converted one for 
reproduction tests but  the mail is to big to be send directly to the list. 


In any case every kind of help is appreciated!
Thanks in advance,
-- 
Dr. Holger Hesske
Inst.f.Chemie-/Bioingenieurwissenschaft.
Wolfgang-Pauli-Str. 10
ETH Hönggerberg, HCI E 133
CH-8093 Zürich
Tel: +41 44 633 66 19
Fax: +41 44 632 11 63
E-Mail: holger.hesske at chem.ethz.ch