Dear Gisela, I have not implemented BLYP + PAW + spin. It is simple but not completely straightforward as it has a few more terms than most functionals.
I can do it, it won't take long, but I cannot test it. If you agree to properly test it, I'll send you the file when it is done. kind regards On 27/11/14 02:37, Gisela Bocan wrote: > Already tried that. Did not work :-( > > The output I always get looks like this: > > Program PWSCF v.5.1 starts on 21Nov2014 at 13:48:22 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More > details at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 9 processors > R & G space division: proc/nbgrp/npool/nimage = 9 > Waiting for input... > Reading input from standard input > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > file F.blyp-n-kjpaw_t_psl.1.0.0.UPF: wavefunction(s) 2S > 2P renormalized > file H.blyp-kjpaw_t_psl.1.0.0.UPF: wavefunction(s) 1S > renormalized > > Subspace diagonalization in iterative solution of the eigenvalue > problem: > scalapack distributed-memory algorithm (size of sub-group: 2* 2 > procs) > > > Parallelization info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Min 105 41 12 13435 3379 554 > Max 106 42 13 13454 3414 567 > Sum 949 373 113 120995 30565 5019 > > Generating pointlists ... > new r_m : 0.2063 (alat units) 1.5922 (a.u.) for type 1 > new r_m : 0.2063 (alat units) 1.5922 (a.u.) for type 2 > new r_m : 0.4125 (alat units) 3.1845 (a.u.) for type 3 > > > bravais-lattice index = 8 > lattice parameter (alat) = 7.7200 a.u. > unit-cell volume = 2530.5481 (a.u.)^3 > number of atoms/cell = 17 > number of atomic types = 3 > number of electrons = 81.00 > number of Kohn-Sham states= 49 > kinetic-energy cutoff = 20.0000 Ry > charge density cutoff = 200.0000 Ry > convergence threshold = 1.0E-08 > mixing beta = 0.7000 > number of iterations used = 8 plain mixing > Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) > > celldm(1)= 7.720000 celldm(2)= 1.000000 celldm(3)= 5.500000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 1.000000 0.000000 ) > a(3) = ( 0.000000 0.000000 5.500000 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.000000 0.000000 0.000000 ) > b(2) = ( 0.000000 1.000000 0.000000 ) > b(3) = ( 0.000000 0.000000 0.181818 ) > > > PseudoPot. # 1 for F read from file: > /home/gbocan/HLiF001/PseudoPots/F.blyp-n-kjpaw_t_psl.1.0.0.UPF > MD5 check sum: ab51591266cfe6c1355604df55a98c19 > Pseudo is Projector augmented-wave + core cor, Zval = 7.0 > Generated using "atomic" code by A. Dal Corso v.5.1 > Shape of augmentation charge: PSQ > Using radial grid of 1105 points, 4 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > Q(r) pseudized with 0 coefficients > > > PseudoPot. # 2 for Li read from file: > /home/gbocan/HLiF001/PseudoPots/Li.blyp-s-kjpaw_t_psl.1.0.0.UPF > MD5 check sum: aa34437da800ee1198383333ddb9a2ae > Pseudo is Projector augmented-wave, Zval = 3.0 > Generated using "atomic" code by A. Dal Corso v.5.1 > Shape of augmentation charge: PSQ > Using radial grid of 1017 points, 4 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 1 > l(4) = 1 > Q(r) pseudized with 0 coefficients > > > PseudoPot. # 3 for H read from file: > /home/gbocan/HLiF001/PseudoPots/H.blyp-kjpaw_t_psl.1.0.0.UPF > MD5 check sum: ab4c408302926066b4b306e7e4129f31 > Pseudo is Projector augmented-wave, Zval = 1.0 > Generated using "atomic" code by A. Dal Corso v.5.1 > Shape of augmentation charge: PSQ > Using radial grid of 929 points, 2 beta functions with: > l(1) = 0 > l(2) = 0 > Q(r) pseudized with 0 coefficients > > > atomic species valence mass pseudopotential > F 7.00 18.99840 F( 1.00) > Li 3.00 6.94100 Li( 1.00) > H 1.00 1.00794 H( 1.00) > > Starting magnetic structure > atomic species magnetization > F 0.000 > Li 0.000 > H 1.000 > > 8 Sym. Ops. (no inversion) found > > ... > > point group C_4v (4mm) > there are 5 classes > the character table: > > E 2C4 C2 2s_v 2s_d > A_1 1.00 1.00 1.00 1.00 1.00 > A_2 1.00 1.00 1.00 -1.00 -1.00 > B_1 1.00 -1.00 1.00 1.00 -1.00 > B_2 1.00 -1.00 1.00 -1.00 1.00 > E 2.00 0.00 -2.00 0.00 0.00 > > the symmetry operations in each class: > E 1 > C2 2 > 2C4 3 4 > 2s_v 5 6 > 2s_d 7 8 > > Cartesian axes > > site n. atom positions (alat units) > 1 H tau( 1) = ( 0.0000000 0.0000000 > 3.5000000 ) > 2 F tau( 2) = ( 0.0000000 0.0000000 > 1.5000000 ) > 3 Li tau( 3) = ( 0.5000000 0.0000000 > 1.5000000 ) > 4 Li tau( 4) = ( 0.0000000 0.5000000 > 1.5000000 ) > 5 F tau( 5) = ( 0.5000000 0.5000000 > 1.5000000 ) > 6 Li tau( 6) = ( 0.0000000 0.0000000 > 1.0000000 ) > 7 F tau( 7) = ( 0.5000000 0.0000000 > 1.0000000 ) > 8 F tau( 8) = ( 0.0000000 0.5000000 > 1.0000000 ) > 9 Li tau( 9) = ( 0.5000000 0.5000000 > 1.0000000 ) > 10 F tau( 10) = ( 0.0000000 0.0000000 > 0.5000000 ) > 11 Li tau( 11) = ( 0.5000000 0.0000000 > 0.5000000 ) > 12 Li tau( 12) = ( 0.0000000 0.5000000 > 0.5000000 ) > 13 F tau( 13) = ( 0.5000000 0.5000000 > 0.5000000 ) > 14 Li tau( 14) = ( 0.0000000 0.0000000 > 0.0000000 ) > 15 F tau( 15) = ( 0.5000000 0.0000000 > 0.0000000 ) > 16 F tau( 16) = ( 0.0000000 0.5000000 > 0.0000000 ) > 17 Li tau( 17) = ( 0.5000000 0.5000000 > 0.0000000 ) > > Crystallographic axes > > site n. atom positions (cryst. coord.) > 1 H tau( 1) = ( 0.0000000 0.0000000 0.6363636 ) > 2 F tau( 2) = ( 0.0000000 0.0000000 0.2727273 ) > 3 Li tau( 3) = ( 0.5000000 0.0000000 0.2727273 ) > 4 Li tau( 4) = ( 0.0000000 0.5000000 0.2727273 ) > 5 F tau( 5) = ( 0.5000000 0.5000000 0.2727273 ) > 6 Li tau( 6) = ( 0.0000000 0.0000000 0.1818182 ) > 7 F tau( 7) = ( 0.5000000 0.0000000 0.1818182 ) > 8 F tau( 8) = ( 0.0000000 0.5000000 0.1818182 ) > 9 Li tau( 9) = ( 0.5000000 0.5000000 0.1818182 ) > 10 F tau( 10) = ( 0.0000000 0.0000000 0.0909091 ) > 11 Li tau( 11) = ( 0.5000000 0.0000000 0.0909091 ) > 12 Li tau( 12) = ( 0.0000000 0.5000000 0.0909091 ) > 13 F tau( 13) = ( 0.5000000 0.5000000 0.0909091 ) > 14 Li tau( 14) = ( 0.0000000 0.0000000 0.0000000 ) > 15 F tau( 15) = ( 0.5000000 0.0000000 0.0000000 ) > 16 F tau( 16) = ( 0.0000000 0.5000000 0.0000000 ) > 17 Li tau( 17) = ( 0.5000000 0.5000000 0.0000000 ) > > number of k points= 6 gaussian smearing, width (Ry)= 0.0000 > cart. coord. in units 2pi/alat > k( 1) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.2500000 > k( 2) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.5000000 > k( 3) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.2500000 > k( 4) = ( 0.1250000 0.1250000 -0.0909091), wk = 0.2500000 > k( 5) = ( 0.1250000 0.3750000 -0.0909091), wk = 0.5000000 > k( 6) = ( 0.3750000 0.3750000 -0.0909091), wk = 0.2500000 > > cryst. coord. > k( 1) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.2500000 > k( 2) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.5000000 > k( 3) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.2500000 > k( 4) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.2500000 > k( 5) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.5000000 > k( 6) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.2500000 > > Dense grid: 120995 G-vectors FFT dimensions: ( 36, 36, 192) > > Smooth grid: 30565 G-vectors FFT dimensions: ( 24, 24, 125) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 0.31 Mb ( 414, 49) > NL pseudopotentials 0.82 Mb ( 414, 130) > Each V/rho on FFT grid 0.87 Mb ( 28512, 2) > Each G-vector array 0.10 Mb ( 13454) > G-vector shells 0.04 Mb ( 4961) > Largest temporary arrays est. size (Mb) dimensions > Each subspace H/S matrix 0.01 Mb ( 24, 24) > Each <psi_i|beta_j> matrix 0.10 Mb ( 130, 49) > Arrays for rho mixing 3.48 Mb ( 28512, 8) > > Check: negative/imaginary core charge= -0.000007 0.000000 > Initial potential from superposition of free atoms > Check: negative starting charge=(component1): -0.000933 > Check: negative starting charge=(component2): -0.004112 > > starting charge 80.95900, renormalised to 81.00000 > > negative rho (up, down): 9.336E-04 4.114E-03 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine lsda_functionals (gcc_spin) (3): > not implemented > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > Gisela. > > On Wed, Nov 26, 2014 at 4:57 PM, stefano de gironcoli <[email protected] > <mailto:[email protected]>> wrote: > > there might be an issue when the number of electrons up or down is > exactly zero... > what if starting_magnetization(3) = 0.9 ? > stefano > > > > On 11/26/2014 08:03 PM, Gisela Bocan wrote: >> 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] <mailto:[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] <mailto:[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] <mailto:[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] <mailto:[email protected]> >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > [email protected] <mailto:[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] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] <mailto:[email protected]> >> http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] <mailto:[email protected]> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
