> 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
