> > Writing data to file WFC_2.2.pot > Reading data from file WFC_2.2.pot It does not run at al. > What is a normal length of time for this to run (I am running on 48 > processors)? Is my input for pp.x really screwed up? Is pp.x just > sitting there eating up computer time and not computing anything? Comparing 2 input files (for pw.x (below) and pp.x), they are different in ./outdir. Pls check it.
Good luck Linh > > Thank you for your help. > > > Chad Junkermeier, Ph.D. > NRC Post-Doctoral Associate > Naval Research Laboratory > > > > > &CONTROL > calculation = "scf", > prefix='WFC' > restart_mode='from_scratch', > pseudo_dir = "/app/espresso/pseudo", > outdir = "/workspace/junky/WFC/tmp", > / > &SYSTEM > ibrav = 4, > celldm(1) = 9.300, > celldm(3) = 5.00000000000000000000, > nat = 8, > ntyp = 1, > ecutwfc = 300.0, > occupations = "smearing", > smearing = "methfessel-paxton", > degauss = 0.05, > / > &ELECTRONS > conv_thr = 1.D-6, > mixing_beta = 0.3, > / > ATOMIC_SPECIES > C 6.0 C.pbe-van_ak.UPF > ATOMIC_POSITIONS crystal > C 0.0 0.0 0.0 > C 0.1666666666666667 0.3333333333333333 0.0 > C 0.0 0.5 0.0 > C 0.1666666666666667 0.8333333333333333 0.0 > C 0.5 0.0 0.0 > C 0.6666666666666667 0.3333333333333333 0.0 > C 0.5 0.5 0.0 > C 0.6666666666666667 0.8333333333333333 0.0 > K_POINTS automatic > 4 4 1 0 0 0 > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
