Thank you Paolo. The output file you provided is not complete and is missing some parts. Would you please send me the complete output file you were able to complie?
P.S. Did you change the input file I shared? Best, Amir M. Mofrad University of Missouri ________________________________ From: [email protected] <[email protected]> on behalf of Paolo Giannozzi <[email protected]> Sent: Thursday, November 5, 2015 3:10 PM To: PWSCF Forum Subject: Re: [Pw_forum] Geometry_Optimization 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]<mailto:[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]<mailto:[email protected]> <[email protected]<mailto:[email protected]>> on behalf of Alvaro Santos Alves <[email protected]<mailto:[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]<mailto:[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]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[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<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222>
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