Dear Merlin,
actually for Ni high-accuracy I would go for GBRV 1.4 - it is much closer to the all-electron equation of state. See the pseudopotential tests on the Materials Cloud: http://materialscloud.org/sssp If you want to solve the phonon issue, maybe tighten even more the tolerance on the total energy scf calculation, and then decrease the default mixing parameters (eg alpha_mix) in the phonon code: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html nicola On 14/08/2016 12:41, Merlin Meheut wrote: > Dear pwscf users and developpers, > > I am trying to use the "high accuracy" Ni pseudopotential from pwlibrary > v1.0.0 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF and I have trouble making it > converge for phonon calculations. For example, for fcc nickel metal out > of the Brillouin zone (q=-0.25, 0.25, -0.25), see inputs below. Would > you have any suggestions on fixing this problem? > > scf input: > -------------------- > Ni metal > &control > calculation = 'scf', > restart_mode = 'from_scratch' , > prefix = 'NIMH', > disk_io = 'default' , > pseudo_dir = './', > outdir ='/tmpdir/$LOGNAME/', > tprnfor = .true., > tstress = .true., > /&end > > &system > ibrav=2, celldm(1)=6.659, > nat=1, ntyp=1, ecutwfc=110.0, ecutrho=660.0, > nspin=2, starting_magnetization(1)=0.5, occupations='smearing', > smearing='mp', degauss=0.02, > /&end > > &electrons > electron_maxstep = 80, > conv_thr = 1.d-7, > mixing_mode = 'plain', > startingwfc = 'atomic', > mixing_beta = 0.5, > /&end > > ATOMIC_SPECIES > Ni 57.9353 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS crystal > Ni 0.000000000 0.000000000 0.000000000 > > K_POINTS (automatic) > 10 10 10 1 1 1 > --------------------- > > ph input: > --------------------- > Ni metal > &inputph > tr2_ph=1.0d-17, > prefix='NIMH', > amass(1)=57.9353, > outdir='/tmpdir/$LOGNAME/', > fildyn='mat.${PREFIX}', > /&end > -0.2500000 0.2500000 -0.2500000 > ----------------------- > > Thank you very much for any help, > > Best regards, > > Merlin Méheut > > > > -- > Merlin Méheut > adresse labo: > GET - OMP - Université Paul Sabatier > 14 avenue Edouard Belin > 31400 Toulouse > FRANCE > tel: (+33) 5 61 33 26 17 > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
