[Pw_forum] Geometry_Optimization

[Alvaro Santos Alves]

Hi, Amir.  Change calculation='relax' by  calculation='vc-relax'


Álvaro

Departament of Physics
State University od Feira de Santana - Bahia - Brazil

2015-11-05 15:24 GMT-03:00 Mofrad, Amir Mehdi (MU-Student) <
amzf5 at mail.missouri.edu>:

> Dear all,
>
>
>
> I am trying to get a geometry optimization done on sodalite, however, when
> I run it, it seems that it is idle and nothing is happening. I also used
> the prompt " *mpirun -np 4 pw.x -inp SOD.geo.in <http://SOD.geo.in>
> SOD.geo.out *" to speed it up and again it seems as if it's being idle.
>
>
>
>   By doing this optimization I'm also trying to find the optimal value of
> k-points, ecutwfc and etc.I don't know if my input file is correct or not.
> Any help would be appreciated.
>
>
>
>   Here is my input file:
>
>
> &control
>         calculation='relax'
>         restart_mode='from_scratch'
>         prefix='sod'
>         tstress=.false.
>         tprnfor=.true.
>         pseudo_dir='/global/espresso/pseudo/'
>         outdir='./scratch/'
>         verbosity='high'
>         etot_conv_thr=1e-7
>         forc_conv_thr=1e-6
>         nstep=5000
>         wf_collect=.true.
>         max_seconds=84000
> /
> &system
>         ibrav=0
>         nat=36
>         ntyp=2
>         ecutwfc=50
> /
> &electrons
>         diagonalization='david'
>         mixing_mode='plain'
>         mixing_beta=0.7
>         conv_thr=3e-10
>         electron_maxstep=999
> /
> &ions
>         trust_radius_ini=0.010
>         ion_dynamics='bfgs'
> /
> &cell
>         cell_dynamics='bfgs'
>         wmass=0.0001
>         press=0
>         cell_factor=1.2
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-nc.UPF
> O 15.9994 O.pbe-nc.UPF
>
> ATOMIC_POSITIONS bohr
>  O 4.223852 10.209245 16.553687
>  O 12.694549 1.738548 8.082990
>  O 16.194639 10.209245 16.553687
>  O 7.723942 1.738548 8.082990
>  O 16.194639 10.209245 4.582900
>  O 7.723942 1.738548 13.053597
>  O 4.223852 10.209245 4.582900
>
>  O 12.694549 1.738548 13.053597
>  O 16.194639 4.223852 10.568293
>  O 7.723942 12.694549 19.038991
>  O 16.194639 16.194639 10.568293
>  O 7.723942 7.723942 2.097596
>  O 4.223852 16.194639 10.568293
>  O 12.694549 7.723942 2.097596
>  O 4.223852 4.223852 10.568293
>  O 12.694549 12.694549 2.097596
>  O 10.209245 16.194639 4.582900
>  O 1.738548 7.723942 13.053597
>  O 10.209245 16.194639 16.553687
>  O 1.738548 7.723942 8.082990
>  O 10.209245 4.223852 16.553687
>  O 1.738548 12.694549 8.082990
>  O 10.209245 4.223852 4.582900
>  O 1.738548 12.694549 13.053597
>  Si 5.973897 10.209245 19.038991
>  Si 14.444594 1.738548 10.568293
>  Si 14.444594 10.209245 2.097596
>  Si 5.973897 1.738548 10.568293
>  Si 1.738548 5.973897 10.568293
>  Si 10.209245 14.444594 19.038991
>  Si 1.738548 14.444594 10.568293
>  Si 10.209245 5.973897 2.097596
>  Si 10.209245 1.738548 6.332945
>  Si 1.738548 10.209245 14.803642
>  Si 10.209245 1.738548 14.803642
>  Si 1.738548 10.209245 6.332945
>
> K_POINTS automatic
> 2 2 2  0 0 0
>
> CELL_PARAMETERS angstrom
> 8.848 0 0
> 0 8.848 0
> 0 0 8.848
>
>
>
> Thank you,
>
>
>
>
>
> Amir M. Mofrad
>
> University of Missouri
>
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