[Pw_forum] polarization spin versus non-spin
Nossa, Javier
jnossa at carnegiescience.edu
Fri Feb 20 16:27:45 CET 2015
Dear pwscfers,
I am calculating the polarization of BaTiO3 and found a different value of
it when implementing spin-polarized, nspin=2.
non-spin-polarized gives P=-0.3340199 (mod 2.0077346) C/m^2, which is
correct.
spin-polarized gives P=0.6698526 (mod 1.0038673) C/m^2, which is not
correct.
Although it seems to be just a factor of two difference in the absolute
value of the polarization, it is not exactly a factor of two. It is
2.0054...
In addition, the sign of the polarization is opposite.
On the other hand, the mod is exactly a factor of two.
Why there is such a difference in the polarization?
I am doing this as a test because my real system is magnetic and bigger
than BaTiO3.
Here are the inputs for the nscf calculation:
spin-polarized:
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='job',
lberry = .true.
gdir = 3
nppstr = 10
/
&system
ibrav= 0,
celldm(1)=1.0,
nat= 5, ntyp= 3,
ecutwfc = 120,
!occupations='smearing', smearing='gauss', degauss=0.003,
!occupations='fixed',
input_dft='wc'
nspin=2,
tot_magnetization= 0.0,
/
&electrons
/
ATOMIC_SPECIES
Ba 137.327 Ba.wc-n-nc.UPF
Ti 47.867 Ti.wc-n-nc.UPF
O 15.9994 O.wc-nc.UPF
CELL_PARAMETERS (alat=1.0)
7.54662 0.0 0.0
0.0 7.54662 0.0
0.0 0.0 7.74409
ATOMIC_POSITIONS {crystal}
Ba 0.00000 0.00000 0.00000
Ti 0.50000 0.50000 0.48186
O 0.00000 0.50000 0.51791
O 0.50000 0.00000 0.51791
O 0.50000 0.50000 0.03133
K_POINTS {automatic}
4 4 4 0 0 0
non-spin-polarized:
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='job',
lberry = .true.
gdir = 3
nppstr = 10
/
&system
ibrav= 0,
celldm(1)=1.0,
nat= 5, ntyp= 3,
ecutwfc = 120,
!occupations='smearing', smearing='gauss', degauss=0.003,
!occupations='fixed',
input_dft='wc'
/
&electrons
/
ATOMIC_SPECIES
Ba 137.327 Ba.wc-n-nc.UPF
Ti 47.867 Ti.wc-n-nc.UPF
O 15.9994 O.wc-nc.UPF
CELL_PARAMETERS (alat=1.0)
7.54662 0.0 0.0
0.0 7.54662 0.0
0.0 0.0 7.74409
ATOMIC_POSITIONS {crystal}
Ba 0.00000 0.00000 0.00000
Ti 0.50000 0.50000 0.48186
O 0.00000 0.50000 0.51791
O 0.50000 0.00000 0.51791
O 0.50000 0.50000 0.03133
K_POINTS {automatic}
4 4 4 0 0 0
Pseudopotentials are taken from THEOS PSLibrary 0.3.1.
Outputs are attached.
Thank you very much for your help.
--
With best regards,
Javier Francisco Nossa
Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu <dappleby at ciw.edu>
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Program PWSCF v.5.1 starts on 20Feb2015 at 9:16:19
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 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
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
Atomic positions and unit cell read from directory:
./job.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = WC ( 1 4 11 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 136 136 41 4890 4890 799
Max 137 137 42 4893 4893 802
Sum 2185 2185 657 78255 78255 12797
Generating pointlists ...
new r_m : 0.4125 (alat units) 0.4125 (a.u.) for type 1
new r_m : 0.4125 (alat units) 0.4125 (a.u.) for type 2
new r_m : 0.4125 (alat units) 0.4125 (a.u.) for type 3
bravais-lattice index = 0
lattice parameter (alat) = 1.0000 a.u.
unit-cell volume = 441.0373 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 24.00 (up: 12.00, down: 12.00)
number of Kohn-Sham states= 12
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 480.0000 Ry
Exchange-correlation = WC ( 1 4 11 4 0 0)
celldm(1)= 1.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.546620 0.000000 0.000000 )
a(2) = ( 0.000000 7.546620 0.000000 )
a(3) = ( 0.000000 0.000000 7.744090 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.132510 0.000000 0.000000 )
b(2) = ( 0.000000 0.132510 0.000000 )
b(3) = ( 0.000000 0.000000 0.129131 )
PseudoPot. # 1 for Ba read from file:
/home/jnossa/espresso/pseudo/Ba.wc-n-nc.UPF
MD5 check sum: 8746e40c9c6443e2ef960f47dc8e495d
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1251 points, 1 beta functions with:
l(1) = 1
PseudoPot. # 2 for Ti read from file:
/home/jnossa/espresso/pseudo/Ti.wc-n-nc.UPF
MD5 check sum: 85cf8c4833572bfd2ef266033862e948
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1177 points, 2 beta functions with:
l(1) = 1
l(2) = 2
PseudoPot. # 3 for O read from file:
/home/jnossa/espresso/pseudo/O.wc-nc.UPF
MD5 check sum: 1b5e8f322202f34ecc2b8bf4f00d56de
Pseudo is Norm-conserving, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 1
atomic species valence mass pseudopotential
Ba 2.00 137.32700 Ba( 1.00)
Ti 4.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O( 1.00)
Starting magnetic structure
atomic species magnetization
Ba 0.000
Ti 0.000
O 0.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti tau( 2) = ( 3.7733100 3.7733100 3.7315672 )
3 O tau( 3) = ( 0.0000000 3.7733100 4.0107417 )
4 O tau( 4) = ( 3.7733100 0.0000000 4.0107417 )
5 O tau( 5) = ( 3.7733100 3.7733100 0.2426223 )
number of k points= 120
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 78255 G-vectors FFT dimensions: ( 54, 54, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.12 Mb ( 630, 12)
NL pseudopotentials 0.19 Mb ( 630, 20)
Each V/rho on FFT grid 0.36 Mb ( 11664, 2)
Each G-vector array 0.04 Mb ( 4892)
G-vector shells 0.01 Mb ( 1916)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.46 Mb ( 630, 48)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.00 Mb ( 20, 12)
The potential is recalculated from file :
./job.save/charge-density.dat
Starting wfc are 25 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 4.17E-09, avg # of iterations = 13.8
total cpu time spent up to now is 29.9 secs
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.8310
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.00000 0.00000 0.12913
Modulus of the vector (1/bohr): 0.81135
Number of k-points per string: 10
Number of different strings : 6
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Ba 2.000 0.0000 0.0000 0.0000 0.00000 (mod 2)
2 Ti 4.000 3.7733 3.7733 3.7316 -0.07256 (mod 2)
3 O 6.000 0.0000 3.7733 4.0107 -0.89254 (mod 2)
4 O 6.000 3.7733 0.0000 4.0107 -0.89254 (mod 2)
5 O 6.000 3.7733 3.7733 0.2426 0.18798 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.33034 (mod 2)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.062500 0.0000 0.0000 0.0000 -0.42177 (mod 1)
up 2 0.250000 0.0000 0.0331 0.0000 -0.36716 (mod 1)
up 3 0.125000 0.0000 -0.0663 0.0000 -0.34242 (mod 1)
up 4 0.250000 0.0331 0.0331 0.0000 -0.31806 (mod 1)
up 5 0.250000 0.0331 -0.0663 0.0000 -0.29548 (mod 1)
up 6 0.062500 -0.0663 -0.0663 0.0000 -0.27514 (mod 1)
----------------------------------------------------------------------------
down 7 0.062500 0.0000 0.0000 0.0000 -0.42178 (mod 1)
down 8 0.250000 0.0000 0.0331 0.0000 -0.36716 (mod 1)
down 9 0.125000 0.0000 -0.0663 0.0000 -0.34242 (mod 1)
down 10 0.250000 0.0331 0.0331 0.0000 -0.31806 (mod 1)
down 11 0.250000 0.0331 -0.0663 0.0000 -0.29548 (mod 1)
down 12 0.062500 -0.0663 -0.0663 0.0000 -0.27513 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.33153 (mod 1)
Average phase (down): -0.33153 (mod 1)
ELECTRONIC PHASE: 0.33693 (mod 1)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.33034 (mod 2)
Electronic Phase: 0.33693 (mod 1)
TOTAL PHASE: 0.66727 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 3
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = 5.1674151 (mod 7.7440900) (e/Omega).bohr
P = 0.0117165 (mod 0.0175588) e/bohr^2
P = 0.6698526 (mod 1.0038673) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file job.save
init_run : 0.55s CPU 0.68s WALL ( 1 calls)
electrons : 25.84s CPU 29.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.02s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 25.45s CPU 28.65s WALL ( 1 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 120 calls)
cegterg : 21.70s CPU 21.85s WALL ( 120 calls)
Called by *egterg:
h_psi : 19.70s CPU 19.95s WALL ( 1900 calls)
g_psi : 0.25s CPU 0.29s WALL ( 1660 calls)
cdiaghg : 1.84s CPU 1.72s WALL ( 1780 calls)
Called by h_psi:
add_vuspsi : 0.39s CPU 0.42s WALL ( 1900 calls)
General routines
calbec : 0.44s CPU 0.54s WALL ( 1900 calls)
fft : 0.03s CPU 0.06s WALL ( 19 calls)
fftw : 17.61s CPU 17.75s WALL ( 39602 calls)
davcio : 0.01s CPU 2.89s WALL ( 336 calls)
Parallel routines
fft_scatter : 6.63s CPU 7.12s WALL ( 39621 calls)
PWSCF : 27.40s CPU 31.86s WALL
This run was terminated on: 9:16:51 20Feb2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
Program PWSCF v.5.1 starts on 20Feb2015 at 9:13: 1
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 16 processors
R & G space division: proc/nbgrp/npool/nimage = 16
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
Atomic positions and unit cell read from directory:
./job.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = WC ( 1 4 11 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 136 136 41 4890 4890 799
Max 137 137 42 4893 4893 802
Sum 2185 2185 657 78255 78255 12797
bravais-lattice index = 0
lattice parameter (alat) = 1.0000 a.u.
unit-cell volume = 441.0373 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 3
number of electrons = 24.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 120.0000 Ry
charge density cutoff = 480.0000 Ry
Exchange-correlation = WC ( 1 4 11 4 0 0)
celldm(1)= 1.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 7.546620 0.000000 0.000000 )
a(2) = ( 0.000000 7.546620 0.000000 )
a(3) = ( 0.000000 0.000000 7.744090 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.132510 0.000000 0.000000 )
b(2) = ( 0.000000 0.132510 0.000000 )
b(3) = ( 0.000000 0.000000 0.129131 )
PseudoPot. # 1 for Ba read from file:
/home/jnossa/espresso/pseudo/Ba.wc-n-nc.UPF
MD5 check sum: 8746e40c9c6443e2ef960f47dc8e495d
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1251 points, 1 beta functions with:
l(1) = 1
PseudoPot. # 2 for Ti read from file:
/home/jnossa/espresso/pseudo/Ti.wc-n-nc.UPF
MD5 check sum: 85cf8c4833572bfd2ef266033862e948
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1177 points, 2 beta functions with:
l(1) = 1
l(2) = 2
PseudoPot. # 3 for O read from file:
/home/jnossa/espresso/pseudo/O.wc-nc.UPF
MD5 check sum: 1b5e8f322202f34ecc2b8bf4f00d56de
Pseudo is Norm-conserving, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 1
atomic species valence mass pseudopotential
Ba 2.00 137.32700 Ba( 1.00)
Ti 4.00 47.86700 Ti( 1.00)
O 6.00 15.99940 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ba tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti tau( 2) = ( 3.7733100 3.7733100 3.7315672 )
3 O tau( 3) = ( 0.0000000 3.7733100 4.0107417 )
4 O tau( 4) = ( 3.7733100 0.0000000 4.0107417 )
5 O tau( 5) = ( 3.7733100 3.7733100 0.2426223 )
number of k points= 60
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.0143479), wk = 0.0125000
k( 3) = ( 0.0000000 0.0000000 0.0286957), wk = 0.0125000
k( 4) = ( 0.0000000 0.0000000 0.0430436), wk = 0.0125000
k( 5) = ( 0.0000000 0.0000000 0.0573914), wk = 0.0125000
k( 6) = ( 0.0000000 0.0000000 0.0717393), wk = 0.0125000
k( 7) = ( 0.0000000 0.0000000 0.0860872), wk = 0.0125000
k( 8) = ( 0.0000000 0.0000000 0.1004350), wk = 0.0125000
k( 9) = ( 0.0000000 0.0000000 0.1147829), wk = 0.0125000
k( 10) = ( 0.0000000 0.0000000 0.1291307), wk = 0.0125000
k( 11) = ( 0.0000000 0.0331274 0.0000000), wk = 0.0500000
k( 12) = ( 0.0000000 0.0331274 0.0143479), wk = 0.0500000
k( 13) = ( 0.0000000 0.0331274 0.0286957), wk = 0.0500000
k( 14) = ( 0.0000000 0.0331274 0.0430436), wk = 0.0500000
k( 15) = ( 0.0000000 0.0331274 0.0573914), wk = 0.0500000
k( 16) = ( 0.0000000 0.0331274 0.0717393), wk = 0.0500000
k( 17) = ( 0.0000000 0.0331274 0.0860872), wk = 0.0500000
k( 18) = ( 0.0000000 0.0331274 0.1004350), wk = 0.0500000
k( 19) = ( 0.0000000 0.0331274 0.1147829), wk = 0.0500000
k( 20) = ( 0.0000000 0.0331274 0.1291307), wk = 0.0500000
k( 21) = ( 0.0000000 -0.0662548 0.0000000), wk = 0.0250000
k( 22) = ( 0.0000000 -0.0662548 0.0143479), wk = 0.0250000
k( 23) = ( 0.0000000 -0.0662548 0.0286957), wk = 0.0250000
k( 24) = ( 0.0000000 -0.0662548 0.0430436), wk = 0.0250000
k( 25) = ( 0.0000000 -0.0662548 0.0573914), wk = 0.0250000
k( 26) = ( 0.0000000 -0.0662548 0.0717393), wk = 0.0250000
k( 27) = ( 0.0000000 -0.0662548 0.0860872), wk = 0.0250000
k( 28) = ( 0.0000000 -0.0662548 0.1004350), wk = 0.0250000
k( 29) = ( 0.0000000 -0.0662548 0.1147829), wk = 0.0250000
k( 30) = ( 0.0000000 -0.0662548 0.1291307), wk = 0.0250000
k( 31) = ( 0.0331274 0.0331274 0.0000000), wk = 0.0500000
k( 32) = ( 0.0331274 0.0331274 0.0143479), wk = 0.0500000
k( 33) = ( 0.0331274 0.0331274 0.0286957), wk = 0.0500000
k( 34) = ( 0.0331274 0.0331274 0.0430436), wk = 0.0500000
k( 35) = ( 0.0331274 0.0331274 0.0573914), wk = 0.0500000
k( 36) = ( 0.0331274 0.0331274 0.0717393), wk = 0.0500000
k( 37) = ( 0.0331274 0.0331274 0.0860872), wk = 0.0500000
k( 38) = ( 0.0331274 0.0331274 0.1004350), wk = 0.0500000
k( 39) = ( 0.0331274 0.0331274 0.1147829), wk = 0.0500000
k( 40) = ( 0.0331274 0.0331274 0.1291307), wk = 0.0500000
k( 41) = ( 0.0331274 -0.0662548 0.0000000), wk = 0.0500000
k( 42) = ( 0.0331274 -0.0662548 0.0143479), wk = 0.0500000
k( 43) = ( 0.0331274 -0.0662548 0.0286957), wk = 0.0500000
k( 44) = ( 0.0331274 -0.0662548 0.0430436), wk = 0.0500000
k( 45) = ( 0.0331274 -0.0662548 0.0573914), wk = 0.0500000
k( 46) = ( 0.0331274 -0.0662548 0.0717393), wk = 0.0500000
k( 47) = ( 0.0331274 -0.0662548 0.0860872), wk = 0.0500000
k( 48) = ( 0.0331274 -0.0662548 0.1004350), wk = 0.0500000
k( 49) = ( 0.0331274 -0.0662548 0.1147829), wk = 0.0500000
k( 50) = ( 0.0331274 -0.0662548 0.1291307), wk = 0.0500000
k( 51) = ( -0.0662548 -0.0662548 0.0000000), wk = 0.0125000
k( 52) = ( -0.0662548 -0.0662548 0.0143479), wk = 0.0125000
k( 53) = ( -0.0662548 -0.0662548 0.0286957), wk = 0.0125000
k( 54) = ( -0.0662548 -0.0662548 0.0430436), wk = 0.0125000
k( 55) = ( -0.0662548 -0.0662548 0.0573914), wk = 0.0125000
k( 56) = ( -0.0662548 -0.0662548 0.0717393), wk = 0.0125000
k( 57) = ( -0.0662548 -0.0662548 0.0860872), wk = 0.0125000
k( 58) = ( -0.0662548 -0.0662548 0.1004350), wk = 0.0125000
k( 59) = ( -0.0662548 -0.0662548 0.1147829), wk = 0.0125000
k( 60) = ( -0.0662548 -0.0662548 0.1291307), wk = 0.0125000
Dense grid: 78255 G-vectors FFT dimensions: ( 54, 54, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.12 Mb ( 630, 12)
NL pseudopotentials 0.19 Mb ( 630, 20)
Each V/rho on FFT grid 0.18 Mb ( 11664)
Each G-vector array 0.04 Mb ( 4892)
G-vector shells 0.01 Mb ( 1916)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.46 Mb ( 630, 48)
Each subspace H/S matrix 0.04 Mb ( 48, 48)
Each <psi_i|beta_j> matrix 0.00 Mb ( 20, 12)
The potential is recalculated from file :
./job.save/charge-density.dat
Starting wfc are 25 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 4.17E-09, avg # of iterations = 13.8
total cpu time spent up to now is 15.9 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 9803 PWs) bands (ev):
-11.4633 -10.3724 -10.2576 2.9717 3.0331 3.0331 4.4474 4.4474
4.6795 5.2115 5.3827 5.3827
k = 0.0000 0.0000 0.0143 ( 9795 PWs) bands (ev):
-11.4016 -10.3653 -10.2554 2.8157 3.0368 3.0368 4.3364 4.3364
4.6389 4.9238 5.3711 5.3711
k = 0.0000 0.0000 0.0287 ( 9795 PWs) bands (ev):
-11.2335 -10.3582 -10.2498 2.4355 3.0525 3.0525 4.0770 4.0770
4.3313 4.5386 5.3432 5.3432
k = 0.0000 0.0000 0.0430 ( 9831 PWs) bands (ev):
-11.0069 -10.3836 -10.2433 2.0239 3.0884 3.0884 3.7982 3.7984
3.7984 4.4286 5.3133 5.3133
k = 0.0000 0.0000 0.0574 ( 9767 PWs) bands (ev):
-10.8051 -10.4522 -10.2391 1.7652 3.1365 3.1365 3.5006 3.6063
3.6063 4.3590 5.2945 5.2945
k = 0.0000 0.0000 0.0717 ( 9767 PWs) bands (ev):
-10.8051 -10.4522 -10.2391 1.7652 3.1365 3.1365 3.5006 3.6063
3.6063 4.3590 5.2945 5.2945
k = 0.0000 0.0000 0.0861 ( 9831 PWs) bands (ev):
-11.0069 -10.3836 -10.2433 2.0239 3.0884 3.0884 3.7982 3.7984
3.7984 4.4286 5.3133 5.3133
k = 0.0000 0.0000 0.1004 ( 9795 PWs) bands (ev):
-11.2335 -10.3582 -10.2498 2.4355 3.0525 3.0525 4.0770 4.0770
4.3313 4.5386 5.3432 5.3432
k = 0.0000 0.0000 0.1148 ( 9795 PWs) bands (ev):
-11.4016 -10.3653 -10.2554 2.8157 3.0368 3.0368 4.3364 4.3364
4.6389 4.9238 5.3711 5.3711
k = 0.0000 0.0000 0.1291 ( 9803 PWs) bands (ev):
-11.4633 -10.3724 -10.2576 2.9717 3.0331 3.0331 4.4474 4.4474
4.6795 5.2115 5.3827 5.3827
k = 0.0000 0.0331 0.0000 ( 9796 PWs) bands (ev):
-11.1640 -10.3459 -10.2276 2.3700 3.0267 3.0812 3.7343 4.1432
4.4785 4.5382 4.9091 5.0961
k = 0.0000 0.0331 0.0143 ( 9766 PWs) bands (ev):
-11.1155 -10.3395 -10.2248 2.3328 2.8668 3.0855 3.5466 4.0784
4.4756 4.6857 4.8505 4.9460
k = 0.0000 0.0331 0.0287 ( 9776 PWs) bands (ev):
-10.9860 -10.3330 -10.2139 2.1832 2.5731 3.1027 3.1408 3.9020
4.4172 4.6484 4.7374 5.0093
k = 0.0000 0.0331 0.0430 ( 9800 PWs) bands (ev):
-10.8209 -10.3408 -10.2019 1.9198 2.3134 2.7930 3.1419 3.6799
4.2736 4.6468 4.6515 5.1268
k = 0.0000 0.0331 0.0574 ( 9784 PWs) bands (ev):
-10.6933 -10.3578 -10.2003 1.7223 2.1080 2.6678 3.2007 3.5040
4.2062 4.6003 4.6622 5.1666
k = 0.0000 0.0331 0.0717 ( 9784 PWs) bands (ev):
-10.6933 -10.3578 -10.2003 1.7223 2.1080 2.6678 3.2007 3.5040
4.2062 4.6003 4.6622 5.1666
k = 0.0000 0.0331 0.0861 ( 9800 PWs) bands (ev):
-10.8209 -10.3408 -10.2019 1.9198 2.3134 2.7930 3.1419 3.6799
4.2736 4.6468 4.6515 5.1268
k = 0.0000 0.0331 0.1004 ( 9776 PWs) bands (ev):
-10.9860 -10.3330 -10.2139 2.1832 2.5731 3.1027 3.1408 3.9020
4.4172 4.6484 4.7374 5.0093
k = 0.0000 0.0331 0.1148 ( 9766 PWs) bands (ev):
-11.1155 -10.3395 -10.2248 2.3328 2.8668 3.0855 3.5466 4.0784
4.4756 4.6857 4.8505 4.9460
k = 0.0000 0.0331 0.1291 ( 9796 PWs) bands (ev):
-11.1640 -10.3459 -10.2276 2.3700 3.0267 3.0812 3.7343 4.1432
4.4785 4.5382 4.9091 5.0961
k = 0.0000-0.0663 0.0000 ( 9822 PWs) bands (ev):
-10.7741 -10.3181 -10.2821 1.7466 3.1442 3.1822 3.2110 3.6827
3.7724 4.3316 4.7238 4.9810
k = 0.0000-0.0663 0.0143 ( 9802 PWs) bands (ev):
-10.7486 -10.3224 -10.2592 1.7377 2.7498 3.0592 3.2157 3.6576
4.0011 4.5508 4.6242 4.8133
k = 0.0000-0.0663 0.0287 ( 9814 PWs) bands (ev):
-10.6929 -10.3223 -10.2013 1.7062 2.2066 2.6934 3.2292 3.5946
4.2034 4.3989 4.5685 5.0140
k = 0.0000-0.0663 0.0430 ( 9772 PWs) bands (ev):
-10.6533 -10.2941 -10.1358 1.6284 1.7894 2.2739 3.2488 3.5235
4.1738 4.3645 4.4585 5.3853
k = 0.0000-0.0663 0.0574 ( 9766 PWs) bands (ev):
-10.6436 -10.2571 -10.0933 1.5122 1.5668 2.0652 3.2654 3.4775
4.0375 4.4313 4.4630 5.5704
k = 0.0000-0.0663 0.0717 ( 9766 PWs) bands (ev):
-10.6436 -10.2571 -10.0933 1.5122 1.5668 2.0652 3.2654 3.4775
4.0375 4.4313 4.4630 5.5704
k = 0.0000-0.0663 0.0861 ( 9772 PWs) bands (ev):
-10.6533 -10.2941 -10.1358 1.6284 1.7894 2.2739 3.2488 3.5235
4.1738 4.3645 4.4585 5.3853
k = 0.0000-0.0663 0.1004 ( 9814 PWs) bands (ev):
-10.6929 -10.3223 -10.2013 1.7062 2.2066 2.6934 3.2292 3.5946
4.2034 4.3989 4.5685 5.0140
k = 0.0000-0.0663 0.1148 ( 9802 PWs) bands (ev):
-10.7486 -10.3224 -10.2592 1.7377 2.7498 3.0592 3.2157 3.6576
4.0011 4.5508 4.6242 4.8133
k = 0.0000-0.0663 0.1291 ( 9822 PWs) bands (ev):
-10.7741 -10.3181 -10.2821 1.7466 3.1442 3.1822 3.2110 3.6827
3.7724 4.3316 4.7238 4.9810
k = 0.0331 0.0331 0.0000 ( 9799 PWs) bands (ev):
-10.9473 -10.3289 -10.1724 2.1201 2.6383 3.0214 3.0870 3.7117
3.9182 4.6444 4.9017 5.2401
k = 0.0331 0.0331 0.0143 ( 9783 PWs) bands (ev):
-10.9053 -10.3221 -10.1786 2.0865 2.6374 2.8917 3.1090 3.5520
3.7627 4.7847 4.8682 5.2339
k = 0.0331 0.0331 0.0287 ( 9802 PWs) bands (ev):
-10.7932 -10.3097 -10.1943 1.9947 2.6136 2.6315 3.1138 3.2754
3.3437 4.9268 5.0022 5.2227
k = 0.0331 0.0331 0.0430 ( 9785 PWs) bands (ev):
-10.6490 -10.3102 -10.2121 1.8594 2.2983 2.6138 2.8016 3.0627
3.3149 5.0049 5.1241 5.2312
k = 0.0331 0.0331 0.0574 ( 9777 PWs) bands (ev):
-10.5311 -10.3330 -10.2237 1.7153 2.1053 2.5906 2.6257 2.9626
3.3704 5.0349 5.1478 5.2595
k = 0.0331 0.0331 0.0717 ( 9777 PWs) bands (ev):
-10.5311 -10.3330 -10.2237 1.7153 2.1053 2.5906 2.6257 2.9626
3.3704 5.0349 5.1478 5.2595
k = 0.0331 0.0331 0.0861 ( 9785 PWs) bands (ev):
-10.6490 -10.3102 -10.2121 1.8594 2.2983 2.6138 2.8016 3.0627
3.3149 5.0049 5.1241 5.2312
k = 0.0331 0.0331 0.1004 ( 9802 PWs) bands (ev):
-10.7932 -10.3097 -10.1943 1.9947 2.6136 2.6315 3.1138 3.2754
3.3437 4.9268 5.0022 5.2227
k = 0.0331 0.0331 0.1148 ( 9783 PWs) bands (ev):
-10.9053 -10.3221 -10.1786 2.0865 2.6374 2.8917 3.1090 3.5520
3.7627 4.7847 4.8682 5.2339
k = 0.0331 0.0331 0.1291 ( 9799 PWs) bands (ev):
-10.9473 -10.3289 -10.1724 2.1201 2.6383 3.0214 3.0870 3.7117
3.9182 4.6444 4.9017 5.2401
k = 0.0331-0.0663 0.0000 ( 9824 PWs) bands (ev):
-10.7291 -10.2393 -10.1832 1.6863 2.1612 2.5837 3.2089 3.3282
4.0618 4.2209 4.7975 5.3324
k = 0.0331-0.0663 0.0143 ( 9822 PWs) bands (ev):
-10.6927 -10.2531 -10.1785 1.6789 2.1877 2.5797 3.0936 3.0942
3.8489 4.5142 4.8148 5.3337
k = 0.0331-0.0663 0.0287 ( 9808 PWs) bands (ev):
-10.5996 -10.2866 -10.1673 1.6501 2.2059 2.5499 2.7856 2.8116
3.4018 4.9309 4.9800 5.3424
k = 0.0331-0.0663 0.0430 ( 9786 PWs) bands (ev):
-10.4959 -10.3180 -10.1556 1.5729 2.1106 2.2882 2.6123 2.7523
3.1076 5.0653 5.2829 5.4175
k = 0.0331-0.0663 0.0574 ( 9790 PWs) bands (ev):
-10.4416 -10.3224 -10.1486 1.4550 2.0102 2.0763 2.5928 2.7895
2.9830 5.1446 5.3232 5.5757
k = 0.0331-0.0663 0.0717 ( 9790 PWs) bands (ev):
-10.4416 -10.3224 -10.1486 1.4550 2.0102 2.0763 2.5928 2.7895
2.9830 5.1446 5.3232 5.5757
k = 0.0331-0.0663 0.0861 ( 9786 PWs) bands (ev):
-10.4959 -10.3180 -10.1556 1.5729 2.1106 2.2882 2.6123 2.7523
3.1076 5.0653 5.2829 5.4175
k = 0.0331-0.0663 0.1004 ( 9808 PWs) bands (ev):
-10.5996 -10.2866 -10.1673 1.6501 2.2059 2.5499 2.7856 2.8116
3.4018 4.9309 4.9800 5.3424
k = 0.0331-0.0663 0.1148 ( 9822 PWs) bands (ev):
-10.6927 -10.2531 -10.1785 1.6789 2.1877 2.5797 3.0936 3.0942
3.8489 4.5142 4.8148 5.3337
k = 0.0331-0.0663 0.1291 ( 9824 PWs) bands (ev):
-10.7291 -10.2393 -10.1832 1.6863 2.1612 2.5837 3.2089 3.3282
4.0618 4.2209 4.7975 5.3324
k =-0.0663-0.0663 0.0000 ( 9796 PWs) bands (ev):
-10.7435 -10.0858 -10.0858 1.4226 1.5741 2.0311 3.2546 3.2546
3.9354 4.4212 4.4212 5.8232
k =-0.0663-0.0663 0.0143 ( 9824 PWs) bands (ev):
-10.7051 -10.1003 -10.1003 1.4147 1.6723 2.0326 3.0953 3.0953
3.6257 4.6287 4.6287 5.8242
k =-0.0663-0.0663 0.0287 ( 9788 PWs) bands (ev):
-10.6050 -10.1364 -10.1364 1.3821 1.9236 2.0366 2.8181 2.8181
2.9671 5.0251 5.0251 5.8265
k =-0.0663-0.0663 0.0430 ( 9776 PWs) bands (ev):
-10.4867 -10.1772 -10.1772 1.3002 2.0412 2.2143 2.3844 2.5954
2.5954 5.3778 5.3778 5.8292
k =-0.0663-0.0663 0.0574 ( 9780 PWs) bands (ev):
-10.4068 -10.2037 -10.2037 1.1926 2.0441 2.1026 2.4070 2.4771
2.4771 5.5768 5.5768 5.8310
k =-0.0663-0.0663 0.0717 ( 9780 PWs) bands (ev):
-10.4068 -10.2037 -10.2037 1.1926 2.0441 2.1026 2.4070 2.4771
2.4771 5.5768 5.5768 5.8310
k =-0.0663-0.0663 0.0861 ( 9776 PWs) bands (ev):
-10.4867 -10.1772 -10.1772 1.3002 2.0412 2.2143 2.3844 2.5954
2.5954 5.3778 5.3778 5.8292
k =-0.0663-0.0663 0.1004 ( 9788 PWs) bands (ev):
-10.6050 -10.1364 -10.1364 1.3821 1.9236 2.0366 2.8181 2.8181
2.9671 5.0251 5.0251 5.8265
k =-0.0663-0.0663 0.1148 ( 9824 PWs) bands (ev):
-10.7051 -10.1003 -10.1003 1.4147 1.6723 2.0326 3.0953 3.0953
3.6257 4.6287 4.6287 5.8242
k =-0.0663-0.0663 0.1291 ( 9796 PWs) bands (ev):
-10.7435 -10.0858 -10.0858 1.4226 1.5741 2.0311 3.2546 3.2546
3.9354 4.4212 4.4212 5.8232
highest occupied level (ev): 5.8310
==================================================
POLARIZATION CALCULATION
!!! NOT THOROUGHLY TESTED !!!
--------------------------------------------------
K-POINTS STRINGS USED IN CALCULATIONS
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
G-vector along string (2 pi/a): 0.00000 0.00000 0.12913
Modulus of the vector (1/bohr): 0.81135
Number of k-points per string: 10
Number of different strings : 6
IONIC POLARIZATION
~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Ion Species Charge Position Phase
----------------------------------------------------------------------------
1 Ba 2.000 0.0000 0.0000 0.0000 0.00000 (mod 2)
2 Ti 4.000 3.7733 3.7733 3.7316 -0.07256 (mod 2)
3 O 6.000 0.0000 3.7733 4.0107 -0.89254 (mod 2)
4 O 6.000 3.7733 0.0000 4.0107 -0.89254 (mod 2)
5 O 6.000 3.7733 3.7733 0.2426 0.18798 (mod 2)
----------------------------------------------------------------------------
IONIC PHASE: 0.33034 (mod 2)
============================================================================
ELECTRONIC POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~~
Note: (mod 1) means that the phases (angles ranging from
-pi to pi) have been mapped to the interval [-1/2,+1/2) by
dividing by 2*pi; (mod 2) refers to the interval [-1,+1)
============================================================================
Spin String Weight First k-point in string Phase
----------------------------------------------------------------------------
up 1 0.062500 0.0000 0.0000 0.0000 -0.42178 (mod 1)
up 2 0.250000 0.0000 0.0331 0.0000 -0.36716 (mod 1)
up 3 0.125000 0.0000 -0.0663 0.0000 -0.34242 (mod 1)
up 4 0.250000 0.0331 0.0331 0.0000 -0.31807 (mod 1)
up 5 0.250000 0.0331 -0.0663 0.0000 -0.29548 (mod 1)
up 6 0.062500 -0.0663 -0.0663 0.0000 -0.27514 (mod 1)
----------------------------------------------------------------------------
down 1 0.062500 0.0000 0.0000 0.0000 -0.42178 (mod 1)
down 2 0.250000 0.0000 0.0331 0.0000 -0.36716 (mod 1)
down 3 0.125000 0.0000 -0.0663 0.0000 -0.34242 (mod 1)
down 4 0.250000 0.0331 0.0331 0.0000 -0.31807 (mod 1)
down 5 0.250000 0.0331 -0.0663 0.0000 -0.29548 (mod 1)
down 6 0.062500 -0.0663 -0.0663 0.0000 -0.27514 (mod 1)
----------------------------------------------------------------------------
Average phase (up): -0.33154 (mod 1)
Average phase (down): -0.33154 (mod 1)
ELECTRONIC PHASE: -0.66307 (mod 2)
============================================================================
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: 0.33034 (mod 2)
Electronic Phase: -0.66307 (mod 2)
TOTAL PHASE: -0.33273 (mod 2)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 3
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = -2.5767155 (mod 15.4881800) (e/Omega).bohr
P = -0.0058424 (mod 0.0351176) e/bohr^2
P = -0.3340199 (mod 2.0077346) C/m^2
The polarization direction is: ( 0.00000 , 0.00000 , 1.00000 )
==================================================
Writing output data file job.save
init_run : 0.48s CPU 0.57s WALL ( 1 calls)
electrons : 13.00s CPU 14.91s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.02s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 12.80s CPU 14.70s WALL ( 1 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 60 calls)
cegterg : 10.93s CPU 11.04s WALL ( 60 calls)
Called by *egterg:
h_psi : 9.96s CPU 10.09s WALL ( 950 calls)
g_psi : 0.13s CPU 0.14s WALL ( 830 calls)
cdiaghg : 0.90s CPU 0.87s WALL ( 890 calls)
Called by h_psi:
add_vuspsi : 0.21s CPU 0.21s WALL ( 950 calls)
General routines
calbec : 0.21s CPU 0.27s WALL ( 950 calls)
fft : 0.04s CPU 0.06s WALL ( 11 calls)
fftw : 8.96s CPU 8.98s WALL ( 19900 calls)
davcio : 0.00s CPU 1.71s WALL ( 168 calls)
Parallel routines
fft_scatter : 3.53s CPU 3.67s WALL ( 19911 calls)
PWSCF : 14.38s CPU 16.85s WALL
This run was terminated on: 9:13:18 20Feb2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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