[Pw_forum] OPIUM pp *.ncpp files error in pw.x to Prof. Paolo Giannozzi

[明文美]

Dear Prof. Paolo Giannozzi:
           
thanks for you kind reply, actually I want to calculate electron-interaction in metallic ZrNi2Ga, 
but ultrasoft pesudopotential yields somewhat bad reuslts, so I want to try the Norm Conversing pp ,and I try to 
use /atomic/ld1.x to generate the TM based NCPP using the input parameters from Abinit-TMfhi pp libary.
However,it is terrible from energy-volume curve. So I switch to OPIUM to generate the NCPP in .ncpp format, and 
the trouble "order of wavefunctions" appears.
           do you have the NCPP of Zr Ni and Ga atoms ? and could you send me these NCPP if possible ?
 
Thanks very much .
 
 
Wenmei Ming > Date: Mon, 1 Sep 2008 18:42:35 +0200> From: giannozz at democritos.it> To: pw_forum at pwscf.org> Subject: Re: [Pw_forum] OPIUM pp *.ncpp files error in pw.x> > 明文美 wrote:> > > I am using OPIUM to generate norm conversing pseudopotential for > > Ga,Ni and Zr, all the input parameters files are download from the > > website of OPIUM, and I choose to generate the *.ncpp (for PWSCF format) > > format OPIUM files, however, when I want to do self-consistent > > calculation with these OPIUM pps by pw.x, the calculate crashed and > > complained :> > from read_ncpp : error # 1> > order of wavefunctions> > I find the complains in /PW/read_ncpp.f90> > you also find the explanation there: the code expects atomic> wavefunctions ordered as s,p,d, .. not sure whether it is really> needed any longer.> > Paolo> -- > Paolo Giannozzi, Democritos and University of Udine, Italy> _______________________________________________> Pw_forum mailing list> Pw_forum at pwscf.org> http://www.democritos.it/mailman/listinfo/pw_forum
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