Dear Paolo, Is there any risk to take the max local= 1 in this case:
~/espresso-4.2.1/upftools$ ./cpmd2upf.x Input file > Se_MT_BLYP Radial grid r(i) has 421 points Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with: amesh = log (value read from file) = 0.025000 Se MT 4S2.00 Rc=1.73 4P4.00 Rc=2.01 lmax to use. (max. 1) > 1 l local (max. 1) > 1 Thank you very much, Ali > From: giannozz at democritos.it > Date: Sun, 20 Jan 2013 11:48:38 +0100 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials > > > On Jan 20, 2013, at 4:36 , Ali KACHMAR wrote: > > > I was sure I used the correct LMAX and found not for the local part. > > "found not" what? this is what I get. The code prompts for "local L". > Orbital labels and occupancies are used only to start the calculation, > and maybe not even for that in CP. > > $ ~/trunk/espresso/upftools/cpmd2upf.x As_MT_GIA_BLYP.psp > Radial grid r(i) has 168 points > Assuming log radial grid: r(i)=exp[(i-1)*amesh]*r(1), with: > amesh = value read from file = 0.062500 > ============================================================ > | Pseudopotential Report | > ------------------------------------------------------------ > | Atomic Symbol : As | > | Atomic Number : 33 | > | Number of valence states : 3 | > | Trouiller-Martins normconserving PP | > | Exchange-Correlation Functional : | > | Slater exchange : 0.6667 | > | LDA correlation : Lee-Yang-Parr | > | Exchange GC : Becke (1988) | > | Correlation GC : LYP | > | Electron Configuration : | > | As 4s1 4p1.75 4d.25 Rc=1.45 1.65 2.56 MT BLYP | > | USE L=0 AS LOCAL and LMAX=D | > | Generated by P. Giannozzi, 25 Nov. 1998 | > ============================================================ > max L to use ( <= 2 ) > 2 > local L ( <= 2 ), Rc for local pot (au) > 0 1.45 > Assuming DFT: BLYP . Please check this is what you want > Wavefunction # 1: label (e.g. 4s), occupancy > 4s 1. > Wavefunction # 2: label (e.g. 4s), occupancy > 4p 1.75 > Wavefunction # 3: label (e.g. 4s), occupancy > 4d 0.25 > Pseudopotential successfully converted > Output PP file in UPF format : As_MT_GIA_BLYP.psp.UPF > Pseudopotential successfully written > Please review the content of the PP_INFO fields > *** Please TEST BEFORE USING !!! *** > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130120/d5f1bd47/attachment.html
