On 12/03/2013 12:19 PM, BARRETEAU Cyrille wrote: > Dear Eliot > > You should probably use a GGA pseudopotential (Ni.pz-nd-rrkjus.UPF is LDA) > and also increase the number of kpoints (7 7 7 is too low especially for > magnetic systems). > > Cyrille > > ----------------------------------------------------------------------------------------------------------- > Cyrille Barreteau > CEA Saclay, IRAMIS, SPCSI, Bat. 462 > 91191 Gif sur Yvette Cedex, FRANCE > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ > phone: +33 (0)1 69 08 29 51 / +33 (0)6 47 53 66 52 > fax : +33 (0)1 69 08 84 46 > email: cyrille.barreteau at cea.fr > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > > ----------------------------------------------------------------------------------------------------------- > > ________________________________________ > De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part > de Elliot Menkah [elliotsmenkah at yahoo.com] > Date d'envoi : mardi 3 d?cembre 2013 13:04 > ? : pw_forum at pwscf.org > Objet : [Pw_forum] Lattice Parameter too low from experimentally determined. > (3.42 ~ 3.52) > > Hi all, > > I'm determining the lattice parameter of Nickel and my convergence test > is giving me 3.42 Angstroms against and experimentally determined 3.52. > Previous calculations by other people are showing 3.49 and 3.52 > Angstroms as again. > > What could be wrong with my parameters or calculations. > > Below is the input file please. > > > #!/bin/sh > # check whether echo needs the -e option > # > executablepath=/home/molecular/espresso-5.0.2/bin/pw.x > for alat in 6.273 6.369 6.463 6.557 6.652 6.746 6.841 6.935 > do > #input file > cat > Ni-$alat.in << EOF > &CONTROL > title = 'Ni-ferro-mag' , > calculation = 'relax' , > restart_mode = 'from_scratch' , > outdir = './temp' , > pseudo_dir = '/home/molecular/Elliot/pseudo' , > prefix = 'Ni-ferromag', > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 2, > celldm(1) = $alat, > nat = 1, > ntyp = 1, > ecutwfc = 60, > ecutrho = 480, > occupations='smearing', > smearing='fermi-dirac', > degauss=0.003, > nbnd=10 > nspin=2, > starting_magnetization(1)=0.5, > / > &ELECTRONS > conv_thr = 1.0D-8 > mixing_beta = 0.2, > / > &IONS > / > ATOMIC_SPECIES > Ni1 58.6934 Ni.pz-nd-rrkjus.UPF > ATOMIC_POSITIONS (alat) > Ni1 0.000000000 0.000000000 0.000000000 > K_POINTS automatic > 7 7 7 0 0 0 > > EOF > $executablepath < Ni-$alat.in > Ni-$alat.out > grep "Final energy" Ni-$alat.out >> Ell0.txt > echo "$alat" >> Lat.txt > done > awk '{print $4}' Ell0.txt > Nel.txt > paste Lat.txt Nel.txt > Final_alat.txt > > rm Lat.txt Ell0.txt > > > Thank uou. > > > > Kind regards, > > ELliot. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > Ok.
Thank you very much. Can you please advice me on which of the various pseudo-potentials of Nickel that is a GGA pseudo potential please. I appreciate