Dear Ari Paavo Seitsonen Thanks for your useful help. I have done the same calculation with PAW PPs and it works well. I was trying to compare the results for different PPs. The total energy converges as following:
100.out:! total energy = -304.89142686 Ry 110.out:! total energy = -306.50366201 Ry 120.out:! total energy = -307.43570677 Ry 130.out:! total energy = -307.95403074 Ry 140.out:! total energy = -308.24111628 Ry 150.out:! total energy = -308.40041680 Ry 160.out:! total energy = -308.48642232 Ry 170.out:! total energy = -308.53269562 Ry 175.out:! total energy = -308.54709116 Ry I am worry about choosing such a high ecutwfc for the system. Does it make any trouble in calculations except prolonging them? On Sun, Jan 25, 2015 at 12:35 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Seyed Mojtaba Rezaei Sani, > > I would assume the Cu-HTH-pseudo potential to require a cut-off energy > higher than 100 Ry, they are quite hard ones. If you are able to use the > PAW method, you can find the data sets for example in the PSlibrary of > Andrea Dal Corso, http://qe-forge.org/gf/project/pslibrary/ . > > Greetings from Trieste, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Sun, 25 Jan 2015, Seyed Mojtaba Rezaei Sani wrote: > > Dear all >> I was performing an optimizing calculation for the kinetic energy cutoff >> of wavefunctions expansion for Cu3N compound with a cubic structure using >> QE v.5.1. >> Results don't show any convergence neither in total energies nor in >> differences. >> Here is the table for the calculation result >> >> 25.out:! total energy = -224.54499924 Ry >> 30.out:! total energy = -231.56190061 Ry >> 35.out:! total energy = -239.33860506 Ry >> 40.out:! total energy = -247.75926085 Ry >> 45.out:! total energy = -256.35103303 Ry >> 50.out:! total energy = -264.81580643 Ry >> 55.out:! total energy = -272.59279950 Ry >> 60.out:! total energy = -279.38896704 Ry >> >> I chose these PPs: >> >> Cu.pbe-d-hgh.UPF >> N.pbe-hgh.UPF >> >> and this an input file: >> >> &CONTROL >> calculation = 'scf' >> verbosity = 'high' >> restart_mode = 'from_scratch' >> wf_collect = .TRUE. >> nstep = 100 >> tstress = .TRUE. >> tprnfor = .TRUE. >> outdir = './tmp' >> prefix = 'Cu3N' >> etot_conv_thr = 0.0001 >> forc_conv_thr = 0.0001 >> pseudo_dir = '/home/rezaei/work/cu_pnictide/pseudo' >> / >> &SYSTEM >> ibrav = 1 >> celldm(1) = 7.217 >> nat = 4 >> ntyp = 2 >> ecutwfc = 25 >> ecutrho = 100.0 >> occupations = 'smearing' >> degauss = 0.02D0 >> smearing = 'mv' >> / >> &ELECTRONS >> electron_maxstep = 100 >> conv_thr = 1.0d-6 >> mixing_mode = 'TF' >> mixing_beta = 0.7D0 >> diagonalization = 'cg' >> / >> ATOMIC_SPECIES >> Cu 63.5460 Cu.pbe-d-hgh.UPF >> N 14.0067 N.pbe-hgh.UPF >> ATOMIC_POSITIONS {alat} >> N 0.000000000 0.000000000 0.000000000 >> Cu 0.000000000 0.500000000 0.000000000 >> Cu 0.500000000 0.000000000 0.000000000 >> Cu 0.000000000 0.000000000 0.500000000 >> K_POINTS {automatic} >> 10 10 10 1 1 1 >> >> I appreciate any help in advance. >> >> Best regards, >> >> -- >> Seyed Mojtaba Rezaei Sani >> >> Institute for Research in Fundamental Sciences (IPM) >> School of Nano-Science >> Shahid Farbin Alley >> Shahid Lavasani st >> P.O. Box 19395-5531 >> Tehran, Iran >> Tel: +98 21 2310 (3069) >> >> > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Seyed Mojtaba Rezaei Sani Institute for Research in Fundamental Sciences (IPM) School of Nano-Science Shahid Farbin Alley Shahid Lavasani st P.O. Box 19395-5531 Tehran, Iran Tel: +98 21 2310 (3069)
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
