[Pw_forum] "ibrav=7"

[潘登]

Dear All.
    Although I have corrected some stupid mistake by the help of All,
the error appears again.
Here is the error message:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #        19
      reading namelist system
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

And also my inputs:

 &control
     calculation = 'scf'
     restart_mode='from_scratch'
     prefix='BaNiAs',
     pseudo_dir = '/disk2/xgwan/Quantum-Espresso/espresso-4.0.3/pseudo/',
     outdir='/disk2/xgwan/tmp/'
 /
 &system
     ibrav=7, cellem(1)=7.7702 , celldm(3)=2.806, nat=10, ntyp=3,
     ecutwfc =18.0
 /
 &electrons
     mixing_beta = 0.7
     conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Ba 56.00 Ba.pw91-nsp-van.UPF
Ni 28.00 NiUS.RRKJ3.UPF
As 33.00 As.gon.UPF

ATOMIC_POSITIONS
Ba 0.0000 0.0000  0.0000
Ni 0.5000 0.0000  0.2500
Ni 0.0000 0.5000  0.2500
As 0.0000 0.0000  0.3476
As 0.0000 0.0000 -0.3476

K_POINTS (automatic)

2 2 2 0 0 0


I thought I might make some mistake about the option 'ibrav=7'.Also I
not quite sure about the option 'ecutwfc=18.0' has the proper value.

Thaks again!

Pan Deng
Nanjing University