[Pw_forum] TiO2.nscf

[funmi ayedun]

Dear All, 
Good day to you all. 
When I was working on TiO2 .scf.in, I have succeded in getting convergency  for celldium 1 (i.e. a) and celldium 3 which is c/a. I am now on TiO2.nscf.in. The system is complaining about my nbnd., calculation. I am not even too sure of my high symmetric   values  of my K points. Please  assist me am still fresh in the use of quantum espresso.

&control
  calculation = 'nscf',
  restart_mode='from_scratch',
  prefix='TiO2'
  pseudo_dir='/home/funmilayo/espresso-4.2.1/pseudo',
  outdir='./',
    tprnfor = .true.
  tstress = .true.
/
&system
 ibrav=6, celldm(1)= 8.9300,celldm(3)= 0.6943, nspin =2, starting_magnetization(1) = 0.7,
  nat=3, ntyp=2,occupations='smearing', nbnd =16. smearing='marzari-vanderbilt', degauss= 0.06 
  ecutwfc= 50.0, ecutrho = 200.0
/
&electrons
 mixing_beta = 0.7
 diagonalization='davidson'
conv_thr =  1.0d-8
/
ATOMIC_SPECIES
Ti 47.867  Ti.blyp-sp-van_ak.UPF
O  15.994  O.blyp-van_ak.UPF
ATOMIC_POSITIONS
Ti 0.00000000   0.00000000   0.00000000 
O  0.33333333   0.33333333   0.33333333
O  0.80000000   0.20000000   0.50000000
K_POINTS 
 10
0.1250000  0.1250000  0.1250000  1.00
0.1250000  0.1250000  0.3750000  3.00
0.1250000  0.1250000  0.6250000  3.00
0.1250000  0.1250000  0.8750000  3.00
0.1250000  0.3750000  0.3750000  3.00
0.1250000  0.3750000  0.6250000  6.00
0.1250000  0.3750000  0.8750000  6.00
0.1250000  0.6250000  0.6250000  3.00
Thank you all and stay blessed.
Ayedun Funmilayo,
PhD Student,
Department of Physics,
Federal University of Agriculture,
Abeokuta,
Nigeria.


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