[Pw_forum] vc-relax
Stefano Baroni
baroni at sissa.it
Wed May 6 18:59:32 CEST 2009
why don't you let it be?
the calculated pressure is exceedingly small ..
SB
On May 6, 2009, at 8:23 AM, ali kazempoor wrote:
>
> Dear All
> I want to study an O vacancy in 2*2*3 supercell for TiO2. I use from
> vc-relax to optimize the lattice constant either with atomic
> relaxation. But from one week ago, the pressure evolved around 0.00
> and dident go to zero .for example
> (kbar) P= 0.07
> (kbar) P= -0.45
> (kbar) P= -0.23
> (kbar) P= -0.25
> (kbar) P= -0.34
> (kbar) P= -0.40
> (kbar) P= -0.36
> (kbar) P= -0.14
> (kbar) P= -0.57
> (kbar) P= -0.41
> (kbar) P= -0.45
> (kbar) P= -0.83
> (kbar) P= -0.45
> (kbar) P= -0.37
> (kbar) P= -1.58
> (kbar) P= -1.00
> (kbar) P= -0.71
> (kbar) P= -0.73
> (kbar) P= -0.61
> (kbar) P= -0.58
> (kbar) P= -0.39
> (kbar) P= -0.89
> (kbar) P= -0.58
> (kbar) P= -0.33
> (kbar) P= -0.37
> (kbar) P= 0.59
> (kbar) P= -0.42
> (kbar) P= -0.61
> (kbar) P= -1.22
> (kbar) P= -1.68
> (kbar) P= -0.23
> (kbar) P= -0.20
> (kbar) P= -0.17
> (kbar) P= -0.39
> (kbar) P= -0.29
> (kbar) P= -0.76
> (kbar) P= -0.30
> (kbar) P= -0.24
> what can I do for this problem?
> Here is input file:
>
>
>
> &control
> calculation = 'vc-relax'
> restart_mode='restart',
> prefix='rutile-71atom'
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = './',
> outdir='/ptmp/javad/scratch/'
> nstep=1000,
> dt=100,
> /
> &system
> ibrav= 6 , celldm(1) =17.36,celldm(3)=0.9663585, nat= 71, ntyp=
> 2,
> ecutwfc =35.0,ecutrho=400
> /
> &electrons
> diagonalization=''
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr = 1.0d-4
> /
> &IONS
> /
> &CELL
> cell_dynamics = 'damp-w',
> press=00.0
> /
> ATOMIC_SPECIES
> Ti 43.0 Ti.pz-sp-van.UPF
> O 16.0 O.pz-van_ak.UPF
> ATOMIC_POSITIONS crystal
> Ti 0.00000000 0.00000000 0.00000000
> Ti 0.50000000 0.00000000 0.00000000
> Ti 0.00000000 0.50000000 0.00000000
> Ti 0.50000000 0.50000000 0.00000000
> Ti 0.00000000 0.00000000 0.33333333
> Ti 0.50000000 0.00000000 0.33333333
> Ti 0.00000000 0.50000000 0.33333333
> Ti 0.50000000 0.50000000 0.33333333
> Ti 0.00000000 0.00000000 0.66666667
> Ti 0.50000000 0.00000000 0.66666667
> Ti 0.00000000 0.50000000 0.66666667
> Ti 0.50000000 0.50000000 0.66666667
> Ti 0.25000000 0.25000000 0.16666667
> Ti 0.75000000 0.25000000 0.16666667
> Ti 0.25000000 0.75000000 0.16666667
> Ti 0.75000000 0.75000000 0.16666667
> Ti 0.25000000 0.25000000 0.50000000
> Ti 0.75000000 0.25000000 0.50000000
> Ti 0.25000000 0.75000000 0.50000000
> Ti 0.75000000 0.75000000 0.50000000
> Ti 0.25000000 0.25000000 0.83333333
> Ti 0.75000000 0.25000000 0.83333333
> Ti 0.25000000 0.75000000 0.83333333
> Ti 0.75000000 0.75000000 0.83333333
> O 0.65265000 0.15265000 0.00000000
> O 0.15265000 0.65265000 0.00000000
> O 0.65265000 0.65265000 0.00000000
> O 0.15265000 0.15265000 0.33333333
> O 0.65265000 0.15265000 0.33333333
> O 0.15265000 0.65265000 0.33333333
> O 0.65265000 0.65265000 0.33333333
> O 0.15265000 0.15265000 0.66666667
> O 0.65265000 0.15265000 0.66666667
> O 0.15265000 0.65265000 0.66666667
> O 0.65265000 0.65265000 0.66666667
> O 0.34735000 0.34735000 0.00000000
> O 0.84735000 0.34735000 0.00000000
> O 0.34735000 0.84735000 0.00000000
> O 0.84735000 0.84735000 0.00000000
> O 0.34735000 0.34735000 0.33333333
> O 0.84735000 0.34735000 0.33333333
> O 0.34735000 0.84735000 0.33333333
> O 0.84735000 0.84735000 0.33333333
> O 0.34735000 0.34735000 0.66666667
> O 0.84735000 0.34735000 0.66666667
> O 0.34735000 0.84735000 0.66666667
> O 0.84735000 0.84735000 0.66666667
> O 0.40265000 0.09735000 0.16666667
> O 0.90265000 0.09735000 0.16666667
> O 0.40265000 0.59735000 0.16666667
> O 0.90265000 0.59735000 0.16666667
> O 0.40265000 0.09735000 0.50000000
> O 0.90265000 0.09735000 0.50000000
> O 0.40265000 0.59735000 0.50000000
> O 0.90265000 0.59735000 0.50000000
> O 0.40265000 0.09735000 0.83333333
> O 0.90265000 0.09735000 0.83333333
> O 0.40265000 0.59735000 0.83333333
> O 0.90265000 0.59735000 0.83333333
> O 0.09735000 0.40265000 0.16666667
> O 0.59735000 0.40265000 0.16666667
> O 0.09735000 0.90265000 0.16666667
> O 0.59735000 0.90265000 0.16666667
> O 0.09735000 0.40265000 0.50000000
> O 0.59735000 0.40265000 0.50000000
> O 0.09735000 0.90265000 0.50000000
> O 0.59735000 0.90265000 0.50000000
> O 0.09735000 0.40265000 0.83333333
> O 0.59735000 0.40265000 0.83333333
> O 0.09735000 0.90265000 0.83333333
> O 0.59735000 0.90265000 0.83333333
> K_POINTS automatic
> 3 3 2 1 1 1
> thanks alot
> Ali Kazempour,Isfahan University of Technology
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---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
La morale est une logique de l'action comme la logique est une morale
de la pensée - Jean Piaget
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