Dear Ari, Thank you very much for your answer. I was indeed able to use this pseudopotential. The problem is, for Ni metal, the pressure converges at about -275kbar for the experimental structure, which is rather large and different from the other pseudopotential available, Ni.pbe-nd-rrkjus.UPF (which gives around +5kbars). My guess is that this is related to the configuration: the "Ni2+" configuration used in Ni.pbe-sp-mt_gipaw.UPF is adapted to computation of NiO or other compounds with Ni ion, but not to Ni metal, whereas Ni.pbe-nd-rrkjus.UPF takes the 4s1 3d9 neutral configuration.
Said otherwise, I would be very interrested in a pseudopotential transferable from Ni metal to compounds where Ni is ionic. I will give a try at generating it, but would be very interrested in some hints on this matter. Thanks again, Merlin Meheut Le 28/07/2010 12:16, Ari P Seitsonen a ?crit : > > Dear Merlin, > > You can either > > 1) remove the whole GIPAW part from the pseudo potential, > 2) modify the pseudo potential file: > > <PP_PAW_FORMAT_VERSION> > 0.10000000000E+00 > </PP_PAW_FORMAT_VERSION> > > and > > <PP_GIPAW_FORMAT_VERSION> > 0.1 > </PP_GIPAW_FORMAT_VERSION> > > The version 4.1.2 of the code wants an integer in the latter case, > so you can modify the "0.1" into "1", > > 3) or you modify the source code in Modules/read_upf_v1.f90 so that > it accepts this syntax also. > > Sorry for the confusion (I am partially guilty for it). Please tell > if this doesn't solve your problem. > > Greetings from Zurich, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > On Wed, 28 Jul 2010, Merlin Meheut wrote: > >> Dear PWSCF users, >> >> I would like to compute fcc Nickel metal using the pseudopotential >> Ni.pbe-sp-mt_gipaw.UPF, available on your website. >> I do not need the GIPAW part, but I have been said that this should >> not be >> an issue. However, using an input very >> similar to example02, the calculation fails by "not recognizing the >> pseudo": >> >> ------------------------------------------------------- >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> %%% >> from read_pseudo_gipaw : error # 1 >> UPF/GIPAW in unknown format >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> %%%% >> >> stopping ... >> -------------------------------------------------------- >> >> I use Quantum Espresso version 4.1.2. >> >> Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF) : >> >> &control >> disk_io = 'default' , >> pseudo_dir = '$PBS_O_WORKDIR', >> outdir = '/tmpdir/$PBS_O_LOGNAME/', >> tprnfor = .true., >> tstress = .true., >> calculation = 'scf' >> prefix = 'ni', >> verbosity = 'high', >> / >> &system >> ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, >> nspin=2, >> starting_magnetization(1)=0.5, >> degauss=0.02, >> smearing='mp', >> occupations='smearing', >> ecutwfc =27.0 >> ecutrho =300.0 >> / >> &electrons >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> / >> ATOMIC_SPECIES >> Ni 58.6934 Ni.pbe-sp-mt_gipaw.UPF >> ATOMIC_POSITIONS >> Ni 0.00 0.00 0.00 >> K_POINTS AUTOMATIC >> 8 8 8 1 1 1 >> >> Thanks for any help, >> >> Merlin Meheut >> >> -- >> Merlin M?heut >> Maitre de conf?rences LMTG- Universit? Paul Sabatier Toulouse 3 >> 14 avenue Edoaurd Belin >> 31400 Toulouse >> tel: (+33)5 61 33 26 21 >> Fax: (+33) 5 61 33 25 60 >> Mobile: (+33) 6 34 67 57 02 >> >> >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Merlin M?heut Maitre de conf?rences LMTG- Universit? Paul Sabatier Toulouse 3 14 avenue Edoaurd Belin 31400 Toulouse tel: (+33)5 61 33 26 21 Fax: (+33) 5 61 33 25 60 Mobile: (+33) 6 34 67 57 02 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100729/005ddc8d/attachment.htm