Really Giannozi is correct. Álvaro
Departament of Physics State University of Feira de Santana - Bahia - Brazil 2015-11-05 18:10 GMT-03:00 Paolo Giannozzi <[email protected]>: > This doesn't make sense either. Here is what I got in a few minutes on a > 2007 vintage PC with your input > > On Thu, Nov 5, 2015 at 9:38 PM, Mofrad, Amir Mehdi (MU-Student) < > [email protected]> wrote: > >> Thank Alvaro, I did as you told and it's running now. Do you happen to >> know about parallelization? >> >> >> Amir M. Mofrad >> >> University of Missouri >> >> >> ------------------------------ >> *From:* [email protected] <[email protected]> on >> behalf of Alvaro Santos Alves <[email protected]> >> *Sent:* Thursday, November 5, 2015 2:35 PM >> *To:* PWSCF Forum >> *Subject:* Re: [Pw_forum] Geometry_Optimization >> >> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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