[Pw_forum] Geometry_Optimization

[Mofrad, Amir Mehdi (MU-Student)]

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 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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