This doesn't make sense. If it works with 'vc-relax', it works for 'relax' as well
On Thu, Nov 5, 2015 at 9:35 PM, Alvaro Santos Alves <[email protected]> wrote: > 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 > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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