There goes my input file: Thanks again for the help!
Gisela. &control prefix = 'myprefix', outdir = '/myoutdir', pseudo_dir = '/mypseudo', calculation = 'scf', tprnfor = .true., lkpoint_dir = .false., verbosity = 'high', / &system ibrav = 8, celldm(1) = 7.7199999870455960, celldm(2) = 1.0000000000000000, celldm(3) = 5.5000000092291739, nat = 17, ntyp = 3, ecutwfc = 80, ecutrho = 800.0, occupations = 'smearing', smearing = 'gaussian', degauss = 1.e-6, nspin = 2, starting_magnetization(1) = 0. starting_magnetization(2) = 0. starting_magnetization(3) = 1.0 / &electrons conv_thr = 1.d-8, diagonalization = 'cg', mixing_mode = 'plain', mixing_beta = 0.7D0, / ATOMIC_SPECIES F 18.9984032 F.blyp-n-kjpaw_t_psl.1.0.0.UPF Li 6.941 Li.blyp-s-kjpaw_t_psl.1.0.0.UPF H 1.00794 H.blyp-kjpaw_t_psl.1.0.0.UPF ATOMIC_POSITIONS crystal H 0.00 0.00 .63636363 0 0 0 F 0.00 0.00 3./11. 0 0 0 Li 0.50 0.00 3./11. 0 0 0 Li 0.00 0.50 3./11. 0 0 0 F 0.50 0.50 3./11. 0 0 0 Li 0.00 0.00 2./11. 0 0 0 F 0.50 0.00 2./11. 0 0 0 F 0.00 0.50 2./11. 0 0 0 Li 0.50 0.50 2./11. 0 0 0 F 0.00 0.00 1./11. 0 0 0 Li 0.50 0.00 1./11. 0 0 0 Li 0.00 0.50 1./11. 0 0 0 F 0.50 0.50 1./11. 0 0 0 Li 0.00 0.00 0.00000000 0 0 0 F 0.50 0.00 0.00000000 0 0 0 F 0.00 0.50 0.00000000 0 0 0 Li 0.50 0.50 0.00000000 0 0 0 K_POINTS automatic 4 4 1 1 1 1 On Wed, Nov 26, 2014 at 3:26 PM, Paolo Giannozzi <[email protected]> wrote: > Please provide a simple input test > > P. > > On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote: > > Thanks for your answer! > > The code version is 5.1 > > > > > > Gisela. > > > > On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi > > <[email protected]> wrote: > > Code version? > > > > P. > > > > On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote: > > > Help! > > > I am trying to run a scf calculation for an H atom > > on a > > > LiF(001) surface. I am using PAW-BLYP pseudopots from the > > pslibrary. > > > > > > > > > F.blyp-n-kjpaw_psl.1.0.0.UPF > > > Li.blyp-s-kjpaw_psl.1.0.0.UPF > > > H.blyp-kjpaw_psl.1.0.0.UPF > > > > > > > > > Everything works if I set nspin=1 but, on setting > > > > > > > > > nspin=2 > > > starting_magnetization(1)=0 > > > starting_magnetization(2)=0 > > > starting_magnetization(3)=1 <-- H species > > > > > > > > > I get the following error: > > > > > > > > > Error in routine lsda_functionals (gcc_spin) (3): > > > not implemented > > > > > > > > > This error does not occur if I change the pseudopots to > > PAW-PBESOL. > > > I am running version 5.1 > > > > > > > > > ???? > > > Thanks! > > > > > > > > > Dr. G. A. Bocan > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [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, fax +39-0432-558222 > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [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, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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