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) < [email protected]>: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
