[Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.
Gisela Bocan
gbocan at gmail.com
Thu Nov 27 02:37:04 CET 2014
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>
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
> > 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> 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
>> > > 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
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > 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
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
>
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