<div dir="ltr"><div><div>Already tried that. Did not work :-( <br><br></div>The output I always get looks like this:<br><br> Program PWSCF v.5.1 starts on 21Nov2014 at 13:48:22<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 9 processors<br> R & G space division: proc/nbgrp/npool/nimage = 9<br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> file F.blyp-n-kjpaw_t_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized<br> file H.blyp-kjpaw_t_psl.1.0.0.UPF: wavefunction(s) 1S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 105 41 12 13435 3379 554<br> Max 106 42 13 13454 3414 567<br> Sum 949 373 113 120995 30565 5019<br><br> Generating pointlists ...<br> new r_m : 0.2063 (alat units) 1.5922 (a.u.) for type 1<br> new r_m : 0.2063 (alat units) 1.5922 (a.u.) for type 2<br> new r_m : 0.4125 (alat units) 3.1845 (a.u.) for type 3<br><br><br> bravais-lattice index = 8<br> lattice parameter (alat) = 7.7200 a.u.<br> unit-cell volume = 2530.5481 (a.u.)^3<br> number of atoms/cell = 17<br> number of atomic types = 3<br> number of electrons = 81.00<br> number of Kohn-Sham states= 49<br> kinetic-energy cutoff = 20.0000 Ry<br> charge density cutoff = 200.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0)<br><br> celldm(1)= 7.720000 celldm(2)= 1.000000 celldm(3)= 5.500000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 1.000000 0.000000 0.000000 )<br> a(2) = ( 0.000000 1.000000 0.000000 )<br> a(3) = ( 0.000000 0.000000 5.500000 )<br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.000000 0.000000 0.000000 )<br> b(2) = ( 0.000000 1.000000 0.000000 )<br> b(3) = ( 0.000000 0.000000 0.181818 )<br><br><br> PseudoPot. # 1 for F read from file:<br> /home/gbocan/HLiF001/PseudoPots/F.blyp-n-kjpaw_t_psl.1.0.0.UPF<br> MD5 check sum: ab51591266cfe6c1355604df55a98c19<br> Pseudo is Projector augmented-wave + core cor, Zval = 7.0<br> Generated using "atomic" code by A. Dal Corso v.5.1<br> Shape of augmentation charge: PSQ<br> Using radial grid of 1105 points, 4 beta functions with:<br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients<br><br><br> PseudoPot. # 2 for Li read from file:<br> /home/gbocan/HLiF001/PseudoPots/Li.blyp-s-kjpaw_t_psl.1.0.0.UPF<br> MD5 check sum: aa34437da800ee1198383333ddb9a2ae<br> Pseudo is Projector augmented-wave, Zval = 3.0<br> Generated using "atomic" code by A. Dal Corso v.5.1<br> Shape of augmentation charge: PSQ<br> Using radial grid of 1017 points, 4 beta functions with:<br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients<br><br><br> PseudoPot. # 3 for H read from file:<br> /home/gbocan/HLiF001/PseudoPots/H.blyp-kjpaw_t_psl.1.0.0.UPF<br> MD5 check sum: ab4c408302926066b4b306e7e4129f31<br> Pseudo is Projector augmented-wave, Zval = 1.0<br> Generated using "atomic" code by A. Dal Corso v.5.1<br> Shape of augmentation charge: PSQ<br> Using radial grid of 929 points, 2 beta functions with:<br> l(1) = 0<br> l(2) = 0<br> Q(r) pseudized with 0 coefficients<br><br><br> atomic species valence mass pseudopotential<br> F 7.00 18.99840 F( 1.00)<br> Li 3.00 6.94100 Li( 1.00)<br> H 1.00 1.00794 H( 1.00)<br><br> Starting magnetic structure<br> atomic species magnetization<br> F 0.000<br> Li 0.000<br> H 1.000<br><br> 8 Sym. Ops. (no inversion) found<br><br>...<br><br> point group C_4v (4mm)<br> there are 5 classes<br> the character table:<br><br> E 2C4 C2 2s_v 2s_d<br>A_1 1.00 1.00 1.00 1.00 1.00<br>A_2 1.00 1.00 1.00 -1.00 -1.00<br>B_1 1.00 -1.00 1.00 1.00 -1.00<br>B_2 1.00 -1.00 1.00 -1.00 1.00<br>E 2.00 0.00 -2.00 0.00 0.00<br><br> the symmetry operations in each class:<br> E 1<br> C2 2<br> 2C4 3 4<br> 2s_v 5 6<br> 2s_d 7 8<br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 H tau( 1) = ( 0.0000000 0.0000000 3.5000000 )<br> 2 F tau( 2) = ( 0.0000000 0.0000000 1.5000000 )<br> 3 Li tau( 3) = ( 0.5000000 0.0000000 1.5000000 )<br> 4 Li tau( 4) = ( 0.0000000 0.5000000 1.5000000 )<br> 5 F tau( 5) = ( 0.5000000 0.5000000 1.5000000 )<br> 6 Li tau( 6) = ( 0.0000000 0.0000000 1.0000000 )<br> 7 F tau( 7) = ( 0.5000000 0.0000000 1.0000000 )<br> 8 F tau( 8) = ( 0.0000000 0.5000000 1.0000000 )<br> 9 Li tau( 9) = ( 0.5000000 0.5000000 1.0000000 )<br> 10 F tau( 10) = ( 0.0000000 0.0000000 0.5000000 )<br> 11 Li tau( 11) = ( 0.5000000 0.0000000 0.5000000 )<br> 12 Li tau( 12) = ( 0.0000000 0.5000000 0.5000000 )<br> 13 F tau( 13) = ( 0.5000000 0.5000000 0.5000000 )<br> 14 Li tau( 14) = ( 0.0000000 0.0000000 0.0000000 )<br> 15 F tau( 15) = ( 0.5000000 0.0000000 0.0000000 )<br> 16 F tau( 16) = ( 0.0000000 0.5000000 0.0000000 )<br> 17 Li tau( 17) = ( 0.5000000 0.5000000 0.0000000 )<br><br> Crystallographic axes<br><br> site n. atom positions (cryst. coord.)<br> 1 H tau( 1) = ( 0.0000000 0.0000000 0.6363636 )<br> 2 F tau( 2) = ( 0.0000000 0.0000000 0.2727273 )<br> 3 Li tau( 3) = ( 0.5000000 0.0000000 0.2727273 )<br> 4 Li tau( 4) = ( 0.0000000 0.5000000 0.2727273 )<br> 5 F tau( 5) = ( 0.5000000 0.5000000 0.2727273 )<br> 6 Li tau( 6) = ( 0.0000000 0.0000000 0.1818182 )<br> 7 F tau( 7) = ( 0.5000000 0.0000000 0.1818182 )<br> 8 F tau( 8) = ( 0.0000000 0.5000000 0.1818182 )<br> 9 Li tau( 9) = ( 0.5000000 0.5000000 0.1818182 )<br> 10 F tau( 10) = ( 0.0000000 0.0000000 0.0909091 )<br> 11 Li tau( 11) = ( 0.5000000 0.0000000 0.0909091 )<br> 12 Li tau( 12) = ( 0.0000000 0.5000000 0.0909091 )<br> 13 F tau( 13) = ( 0.5000000 0.5000000 0.0909091 )<br> 14 Li tau( 14) = ( 0.0000000 0.0000000 0.0000000 )<br> 15 F tau( 15) = ( 0.5000000 0.0000000 0.0000000 )<br> 16 F tau( 16) = ( 0.0000000 0.5000000 0.0000000 )<br> 17 Li tau( 17) = ( 0.5000000 0.5000000 0.0000000 )<br><br> number of k points= 6 gaussian smearing, width (Ry)= 0.0000<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.2500000<br> k( 2) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.5000000<br> k( 3) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.2500000<br> k( 4) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.2500000<br> k( 5) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.5000000<br> k( 6) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.2500000<br><br> cryst. coord.<br> k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.2500000<br> k( 2) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.5000000<br> k( 3) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.2500000<br> k( 4) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.2500000<br> k( 5) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.5000000<br> k( 6) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.2500000<br><br> Dense grid: 120995 G-vectors FFT dimensions: ( 36, 36, 192)<br><br> Smooth grid: 30565 G-vectors FFT dimensions: ( 24, 24, 125)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.31 Mb ( 414, 49)<br> NL pseudopotentials 0.82 Mb ( 414, 130)<br> Each V/rho on FFT grid 0.87 Mb ( 28512, 2)<br> Each G-vector array 0.10 Mb ( 13454)<br> G-vector shells 0.04 Mb ( 4961)<br> Largest temporary arrays est. size (Mb) dimensions<br> Each subspace H/S matrix 0.01 Mb ( 24, 24)<br> Each <psi_i|beta_j> matrix 0.10 Mb ( 130, 49)<br> Arrays for rho mixing 3.48 Mb ( 28512, 8)<br><br> Check: negative/imaginary core charge= -0.000007 0.000000<br> Initial potential from superposition of free atoms<br> Check: negative starting charge=(component1): -0.000933<br> Check: negative starting charge=(component2): -0.004112<br><br> starting charge 80.95900, renormalised to 81.00000<br><br> negative rho (up, down): 9.336E-04 4.114E-03<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine lsda_functionals (gcc_spin) (3):<br> not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div>Gisela.<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Nov 26, 2014 at 4:57 PM, stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>there might be an issue when the number
of electrons up or down is exactly zero...<br>
what if starting_magnetization(3) = 0.9 ?<span class="HOEnZb"><font color="#888888"><br>
stefano</font></span><div><div class="h5"><br>
<br>
<br>
On 11/26/2014 08:03 PM, Gisela Bocan wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<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><font color="#888888"><br>
P.<br>
</font></span>
<div>
<div><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" target="_blank">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" target="_blank">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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> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">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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</div>
</div>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset></fieldset>
<br>
<pre>_______________________________________________
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
</div></div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br></div>