[Pw_forum] Parallel version and NFS

[H.S.Domingos]

Dear all,

I would like to ask about a ZnO vc-relax cell that I have been doing just 
for testing. I get a cell parameter that is about 4% off the experimental 
value and the c/a is well off as well.
I do not know what is wrong with this.

I do understand that this is an odd way to do wurzite but I want to test 
the setup for something else.
Can you please help out ?  Thank you and let me just say that the 
assistance that I have got from the forum so far has been outstanding.

the file:

&control
     calculation = 'vc-relax'
     restart_mode='from_scratch',
     prefix='ZnO',
     tstress = .true.
     tprnfor = .true.
     pseudo_dir = '/home/hdomingos/espresso-3.0/pseudo//',
     outdir='/tmp/', nstep = 5000,
     dt=20.0
     etot_conv_thr=2.0d-4
     forc_conv_thr=2.0d-3
  /
  &system
     ibrav=  14, celldm(1) =6.48, celldm(2)=1, celldm(3) = 1.602, 
celldm(4)=0,celldm(5)=0 , celldm(6)=-0.5 , nat = 4,ntyp = 2
     ecutwfc =40
  /
  &electrons
     diagonalization='david'
     mixing_mode = 'plain'
     mixing_beta = 0.7
     conv_thr =  1.0d-5
     electron_maxstep=500
  /
  &ions
  ion_dynamics='damp'
  /
  &cell
     cell_dynamics='damp-w'
     press=0.
  /
ATOMIC_SPECIES
   Zn   65.39000  Zn.pw91-van_ak.UPF
    O   15.99940  O.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Zn  0.333330000  0.666670000  0.000000000
Zn  0.666670000  0.333330000  0.500000000
O  0.333330000  0.666670000  0.375000000
O  0.666670000  0.333330000  0.875000000
K_POINTS  automatic
4 4 4 0 0 0


=======================================================================
|  Dr. Helder S. Domingos                                             |
|                                                                     |
| INESC Microsyst & Nanotechnol, Lisbon, P-1000 Portugal              |
| and                                                                 |
| R&D unit for  Molecular Chemical Physics                            |
| Chemistry Department, University of Coimbra                         |
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