[Pw_forum] projwfc.x

[Andrey Chibisov]

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