<div dir="ltr"><div>There goes my input file:</div><div><br></div><div>Thanks again for the help!</div><div><br></div><div>Gisela.</div><div><br></div><div>&control</div><div> prefix = 'myprefix',</div><div> outdir = '/myoutdir',</div><div> pseudo_dir = '/mypseudo',</div><div> calculation = 'scf',</div><div> tprnfor = .true.,</div><div> lkpoint_dir = .false.,</div><div> verbosity = 'high',</div><div>/</div><div>&system</div><div> ibrav = 8,</div><div> celldm(1) = 7.7199999870455960,</div><div> celldm(2) = 1.0000000000000000,</div><div> celldm(3) = 5.5000000092291739,</div><div> nat = 17,</div><div> ntyp = 3,</div><div> ecutwfc = 80,</div><div> ecutrho = 800.0,</div><div> occupations = 'smearing',</div><div> smearing = 'gaussian',</div><div> degauss = 1.e-6,</div><div> nspin = 2,</div><div> starting_magnetization(1) = 0.</div><div> starting_magnetization(2) = 0.</div><div> starting_magnetization(3) = 1.0</div><div>/</div><div>&electrons</div><div> conv_thr = 1.d-8,</div><div> diagonalization = 'cg',</div><div> mixing_mode = 'plain',</div><div> mixing_beta = 0.7D0,</div><div>/</div><div>ATOMIC_SPECIES</div><div> F 18.9984032 F.blyp-n-kjpaw_t_psl.1.0.0.UPF</div><div> Li 6.941 Li.blyp-s-kjpaw_t_psl.1.0.0.UPF</div><div> H 1.00794 H.blyp-kjpaw_t_psl.1.0.0.UPF</div><div><div>ATOMIC_POSITIONS crystal</div><div> H 0.00 0.00 .63636363 0 0 0</div><div> F 0.00 0.00 3./11. 0 0 0</div><div> Li 0.50 0.00 3./11. 0 0 0</div><div> Li 0.00 0.50 3./11. 0 0 0</div><div> F 0.50 0.50 3./11. 0 0 0</div><div> Li 0.00 0.00 2./11. 0 0 0</div><div> F 0.50 0.00 2./11. 0 0 0</div><div> F 0.00 0.50 2./11. 0 0 0</div><div> Li 0.50 0.50 2./11. 0 0 0</div><div> F 0.00 0.00 1./11. 0 0 0</div><div> Li 0.50 0.00 1./11. 0 0 0</div><div> Li 0.00 0.50 1./11. 0 0 0</div><div> F 0.50 0.50 1./11. 0 0 0</div><div> Li 0.00 0.00 0.00000000 0 0 0</div><div> F 0.50 0.00 0.00000000 0 0 0</div><div> F 0.00 0.50 0.00000000 0 0 0</div><div> Li 0.50 0.50 0.00000000 0 0 0</div><div>K_POINTS automatic</div><div> 4 4 1 1 1 1</div></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 26, 2014 at 3:26 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Please provide a simple input test<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote:<br>
> Thanks for your answer!<br>
> The code version is 5.1<br>
><br>
><br>
> Gisela.<br>
><br>
> On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi<br>
> <<a href="mailto:paolo.giannozzi@uniud.it">paolo.giannozzi@uniud.it</a>> wrote:<br>
> Code version?<br>
><br>
> P.<br>
><br>
> On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote:<br>
> > Help!<br>
> > I am trying to run a scf calculation for an H atom<br>
> on a<br>
> > LiF(001) surface. I am using PAW-BLYP pseudopots from the<br>
> pslibrary.<br>
> ><br>
> ><br>
> > F.blyp-n-kjpaw_psl.1.0.0.UPF<br>
> > Li.blyp-s-kjpaw_psl.1.0.0.UPF<br>
> > H.blyp-kjpaw_psl.1.0.0.UPF<br>
> ><br>
> ><br>
> > Everything works if I set nspin=1 but, on setting<br>
> ><br>
> ><br>
> > nspin=2<br>
> > starting_magnetization(1)=0<br>
> > starting_magnetization(2)=0<br>
> > starting_magnetization(3)=1 <-- H species<br>
> ><br>
> ><br>
> > I get the following error:<br>
> ><br>
> ><br>
> > Error in routine lsda_functionals (gcc_spin) (3):<br>
> > not implemented<br>
> ><br>
> ><br>
> > This error does not occur if I change the pseudopots to<br>
> PAW-PBESOL.<br>
> > I am running version 5.1<br>
> ><br>
> ><br>
> > ????<br>
> > Thanks!<br>
> ><br>
> ><br>
> > Dr. G. A. Bocan<br>
><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
> --<br>
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
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><br>
><br>
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<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
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</div></div></blockquote></div><br></div>