[Pw_forum] projwfc.x

[Giovanni Cantele]

> On 25 Feb 2016, at 12:26, Andrey Chibisov <andreichibisov at yandex.ru> 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
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> 


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: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele