[Pw_forum] setup error

[ma Yanming]

Dear Users,

I tried to run scf calculation in my Boron case (space group R-3m; a=b=c,  
alpha=58.02)
The following is my input:

cat > B.scf.in<< EOF
B
Rhom
 &CONTROL
   calculation='scf',    
   tstress=.t.,tprnfor=.t.,
  PSEUDO_DIR = '$HOME/yanming/pwwork/pseudo/',
  outdir = '/scratch/B/B_Rho/',
/
 &SYSTEM
    ibrav=  5, celldm(1) =9.6, celldm(4)=0.529031,
    nat= 1, ntyp= 1,
   occupations='fixed',
   ecutwfc =30.0,
 /
 &ELECTRONS  
  mixing_beta = 0.7,
  conv_thr =  1.0d-8,
 /
ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
B 0.0 0.0 0.0
K_POINTS{automatic}
8 8 8 0 0 0
EOF

The error message is the following:

Writing file pwscf.save    
from setup : error #                             1   
the crystal is a metal     
stopping ...
file written
from setup : error #         1
the crystal is a metal
stopping ...
%%%%%%%%%%%%%%%%%%%%%%
 from setup : error #      1     
the crystal is a metal
 %%%%%%%%%%%%%%%%%%%%%%
stopping ...


Any comments on this error? 

Thanks in advance.

Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

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