Dear Giovanni, Thank a lot for your answer. 25.02.2016, 22:01, "Giovanni Cantele" <[email protected]>: >> On 25 Feb 2016, at 12:26, Andrey Chibisov <[email protected]> wrote: >> >> Dear Colleagues. I use v5.3.0. >> I study bulk ZrO2. My input file is: >> >> &CONTROL >> calculation ='vc-relax', >> restart_mode='from_scratch', >> pseudo_dir='/ZrO2/bulk' >> outdir='/ZrO2/bulk/temp' >> / >> &SYSTEM >> ibrav = 1, >> celldm(1) = 9.7282553852491699374689376144466, >> nat = 12, >> ntyp = 2, >> ecutwfc = 50, >> ecutrho=200, >> nbnd=80, >> nosym=.true., >> occupations='fixed', >> nspin = 2, >> tot_magnetization=0, >> / >> &ELECTRONS >> conv_thr = 1.D-5, >> mixing_beta = 0.3, >> / >> &IONS >> ion_dynamics = 'bfgs', >> / >> &CELL >> cell_dynamics = 'bfgs', >> / >> ATOMIC_SPECIES >> Zr 91.22 Zr.UPF >> O 15.9994 O.UPF >> ATOMIC_POSITIONS (crystal) >> O 0.25000 0.25000 0.25000 >> O 0.75000 0.75000 0.75000 >> O 0.75000 0.75000 0.25000 >> O 0.25000 0.25000 0.75000 >> O 0.75000 0.25000 0.75000 >> O 0.25000 0.75000 0.25000 >> O 0.25000 0.75000 0.75000 >> O 0.75000 0.25000 0.25000 >> Zr 0.00000 0.00000 0.00000 >> Zr 0.00000 0.50000 0.50000 >> Zr 0.50000 0.00000 0.50000 >> Zr 0.50000 0.50000 0.00000 >> K_POINTS automatic >> 4 4 4 0 0 0 >> >> When I try use projwfc.x the code give the the following error: >> >> Error in routine do_projwfc (1): >> Cannot project on zero atomic wavefunctions! >> >> -- >> Best regards, >> Andrey Chibisov. Ph.D. >> Numerical method of mathematical physics Laboratory, >> Computational Center, Russian Academy of Sciences. >> Khabarovsk, Russia >> Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > The projection of the calculated Kohn-Sham orbitals can only be done on the > wave functions read from the pseudo potential > file(s). The message tells you that, probably, the UPF files you’re using do > not have a PP_PSWFC section, so the variable natomwfc > is set to 0 by the pw.x initialisation. > > The solution is either tell the code you used to generate the pseudo > potential files to write the atomic > wave functions or to download the pseudo potential files from > http://www.quantum-espresso.org/pseudopotentials/ > or to use pslibrary > > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
-- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
