[Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Thu Nov 27 10:25:57 CET 2014
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 <degironc at sissa.it
> <mailto:degironc at sissa.it>> 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
>> <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>> 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
>> > <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
>> 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
>> > > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> > > 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
>> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> > 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
>>
>> _______________________________________________
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>>
>>
>>
>>
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>
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--
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
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