Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:48:12
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 50 50 13 2726 2726 389
Max 51 51 15 2731 2731 398
Sum 1829 1829 505 98261 98261 14219
bravais-lattice index = 14
lattice parameter (alat) = 8.4733 a.u.
unit-cell volume = 1017.4196 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 78.00
number of Kohn-Sham states= 94
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.473342 celldm(2)= 1.000000 celldm(3)= 1.672383
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 1.672383 )
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 0.597949 )
PseudoPot. # 1 for Mn read from file:
/users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF
MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc
Pseudo is Norm-conserving, Zval = 15.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1464 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for Sn read from file:
/users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1169 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Mn 15.00 54.93800 Mn( 1.00)
Sn 14.00 118.71000 Sn( 1.00)
Ca 10.00 40.07800 Ca( 1.00)
16 Sym. Ops., with inversion, found (12 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.1993163), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333
k( 4) = ( 0.0000000 0.2000000 0.1993163), wk = 0.1066667
k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333
k( 6) = ( 0.0000000 0.4000000 0.1993163), wk = 0.1066667
k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333
k( 8) = ( 0.2000000 0.2000000 0.1993163), wk = 0.1066667
k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667
k( 10) = ( 0.2000000 0.4000000 0.1993163), wk = 0.2133333
k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333
k( 12) = ( 0.4000000 0.4000000 0.1993163), wk = 0.1066667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667
k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333
k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667
k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333
k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667
k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333
k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667
k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667
k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333
k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333
k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667
Dense grid: 98261 G-vectors FFT dimensions: ( 50, 50, 81)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.00 Mb ( 698, 94)
NL pseudopotentials 1.09 Mb ( 349, 204)
Each V/rho on FFT grid 0.11 Mb ( 7500)
Each G-vector array 0.02 Mb ( 2731)
G-vector shells 0.01 Mb ( 1294)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.00 Mb ( 698, 376)
Each subspace H/S matrix 0.13 Mb ( 94, 94)
Each <psi_i|beta_j> matrix 0.59 Mb ( 204, 2, 94)
Arrays for rho mixing 0.92 Mb ( 7500, 8)
Initial potential from superposition of free atoms
starting charge 77.98706, renormalised to 78.00000
Starting wfc are 108 randomized atomic wfcs
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 56.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.39E-04, avg # of iterations = 2.0
total cpu time spent up to now is 15.8 secs
total energy = -885.32681426 Ry
Harris-Foulkes estimate = -885.83384840 Ry
estimated scf accuracy < 0.68004321 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.72E-04, avg # of iterations = 5.2
total cpu time spent up to now is 22.6 secs
total energy = -884.29394621 Ry
Harris-Foulkes estimate = -886.34358654 Ry
estimated scf accuracy < 10.92976545 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.72E-04, avg # of iterations = 6.3
total cpu time spent up to now is 29.9 secs
total energy = -884.76101247 Ry
Harris-Foulkes estimate = -886.48981513 Ry
estimated scf accuracy < 18.24769717 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.72E-04, avg # of iterations = 6.3
total cpu time spent up to now is 37.0 secs
total energy = -885.64634784 Ry
Harris-Foulkes estimate = -885.66905188 Ry
estimated scf accuracy < 0.06933889 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.89E-05, avg # of iterations = 3.3
total cpu time spent up to now is 41.8 secs
total energy = -885.65024471 Ry
Harris-Foulkes estimate = -885.65371188 Ry
estimated scf accuracy < 0.01249382 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 6.2
total cpu time spent up to now is 48.2 secs
total energy = -885.65241783 Ry
Harris-Foulkes estimate = -885.65262158 Ry
estimated scf accuracy < 0.00156117 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 52.9 secs
total energy = -885.65252344 Ry
Harris-Foulkes estimate = -885.65254203 Ry
estimated scf accuracy < 0.00009471 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-07, avg # of iterations = 6.3
total cpu time spent up to now is 59.4 secs
total energy = -885.65255753 Ry
Harris-Foulkes estimate = -885.65256122 Ry
estimated scf accuracy < 0.00001662 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 1.8
total cpu time spent up to now is 63.6 secs
total energy = -885.65255834 Ry
Harris-Foulkes estimate = -885.65255960 Ry
estimated scf accuracy < 0.00000449 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.75E-09, avg # of iterations = 3.3
total cpu time spent up to now is 68.6 secs
total energy = -885.65255914 Ry
Harris-Foulkes estimate = -885.65255916 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-10, avg # of iterations = 4.5
total cpu time spent up to now is 75.5 secs
total energy = -885.65255920 Ry
Harris-Foulkes estimate = -885.65255920 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-11, avg # of iterations = 2.5
total cpu time spent up to now is 79.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12337 PWs) bands (ev):
-68.8943 -68.8943 -68.8897 -68.8897 -38.6688 -38.6688 -38.6520 -38.6520
-37.5010 -37.5010 -37.4718 -37.4718 -37.4236 -37.4236 -37.4189 -37.4189
-31.8676 -31.8676 -31.8614 -31.8614 -13.1498 -13.1498 -13.1198 -13.1198
-12.7841 -12.7841 -12.7669 -12.7669 -12.7551 -12.7551 -12.7249 -12.7249
-11.8823 -11.8823 -11.8818 -11.8818 -11.8649 -11.8649 -11.8594 -11.8594
-10.8524 -10.8524 -10.8515 -10.8515 -10.8394 -10.8394 -10.8377 -10.8377
-10.8287 -10.8287 -10.8255 -10.8255 1.0108 1.0108 2.2851 2.2851
5.7056 5.7056 7.4069 7.4069 7.7154 7.7154 7.7954 7.7954
8.2323 8.2323 8.5859 8.5859 8.7183 8.7183 8.7890 8.7890
8.9925 8.9925 9.6301 9.6301 9.6887 9.6887 9.7640 9.7640
9.9641 9.9641 10.2027 10.2027 10.8757 10.8757 11.1931 11.1931
11.7376 11.7376 11.7636 11.7636 11.8215 11.8215
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1993 ( 12212 PWs) bands (ev):
-68.8898 -68.8898 -68.8845 -68.8845 -38.6687 -38.6687 -38.6519 -38.6519
-37.5009 -37.5009 -37.4717 -37.4717 -37.4234 -37.4234 -37.4188 -37.4188
-31.8675 -31.8675 -31.8614 -31.8614 -13.1498 -13.1498 -13.1201 -13.1201
-12.7842 -12.7842 -12.7672 -12.7672 -12.7550 -12.7550 -12.7259 -12.7259
-11.8823 -11.8823 -11.8819 -11.8819 -11.8656 -11.8656 -11.8577 -11.8577
-10.8523 -10.8523 -10.8515 -10.8515 -10.8398 -10.8398 -10.8373 -10.8373
-10.8288 -10.8288 -10.8244 -10.8244 1.1923 1.1923 1.9922 1.9922
6.1205 6.1205 7.0151 7.0151 7.7374 7.7374 7.8244 7.8244
8.2417 8.2417 8.6068 8.6068 8.8077 8.8077 8.8444 8.8444
9.1498 9.1498 9.4896 9.4896 9.6088 9.6088 9.6621 9.6621
9.7760 9.7760 10.2112 10.2112 10.2670 10.2670 11.2172 11.2172
11.3481 11.3481 11.6579 11.6579 12.5989 12.5992
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000-0.0000 ( 12286 PWs) bands (ev):
-68.8931 -68.8931 -68.8871 -68.8871 -38.6672 -38.6672 -38.6536 -38.6536
-37.4982 -37.4982 -37.4747 -37.4747 -37.4230 -37.4230 -37.4193 -37.4193
-31.8667 -31.8667 -31.8617 -31.8617 -13.1506 -13.1506 -13.1263 -13.1263
-12.7896 -12.7896 -12.7695 -12.7695 -12.7589 -12.7589 -12.7280 -12.7280
-11.8802 -11.8802 -11.8761 -11.8761 -11.8650 -11.8650 -11.8592 -11.8592
-10.8490 -10.8490 -10.8481 -10.8481 -10.8402 -10.8402 -10.8372 -10.8372
-10.8279 -10.8279 -10.8246 -10.8246 1.2653 1.2653 2.3932 2.3932
5.9945 5.9945 7.1455 7.1455 7.3310 7.3310 7.7775 7.7775
7.8263 7.8263 8.3370 8.3370 8.4910 8.4910 8.9816 8.9816
9.1094 9.1094 9.2910 9.2910 9.4591 9.4591 9.6104 9.6104
9.9604 9.9604 10.2618 10.2618 10.3922 10.3922 11.0337 11.0337
11.2738 11.2738 11.7249 11.7249 11.9316 11.9316
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9974 0.9974 0.0017 0.0017 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.1993 ( 12268 PWs) bands (ev):
-68.8928 -68.8928 -68.8861 -68.8861 -38.6672 -38.6672 -38.6536 -38.6536
-37.4982 -37.4982 -37.4747 -37.4747 -37.4230 -37.4230 -37.4193 -37.4193
-31.8667 -31.8667 -31.8617 -31.8617 -13.1506 -13.1506 -13.1266 -13.1266
-12.7897 -12.7897 -12.7698 -12.7698 -12.7590 -12.7590 -12.7289 -12.7289
-11.8802 -11.8802 -11.8760 -11.8760 -11.8653 -11.8653 -11.8578 -11.8578
-10.8489 -10.8489 -10.8481 -10.8481 -10.8404 -10.8404 -10.8371 -10.8371
-10.8277 -10.8277 -10.8238 -10.8238 1.4324 1.4324 2.1536 2.1536
6.2175 6.2175 6.8393 6.8393 7.3958 7.3958 7.8081 7.8081
7.8604 7.8604 8.3392 8.3392 8.4987 8.4987 8.9867 8.9867
9.1200 9.1200 9.3691 9.3691 9.4487 9.4487 9.5813 9.5813
9.6764 9.6764 10.0769 10.0769 10.3693 10.3693 10.9371 10.9371
11.7008 11.7008 11.7562 11.7562 12.2211 12.2212
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.5549 0.5549 0.0036 0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4000-0.0000 ( 12296 PWs) bands (ev):
-68.8918 -68.8918 -68.8892 -68.8892 -38.6630 -38.6630 -38.6578 -38.6578
-37.4911 -37.4911 -37.4821 -37.4821 -37.4219 -37.4219 -37.4205 -37.4205
-31.8648 -31.8648 -31.8628 -31.8628 -13.1491 -13.1491 -13.1399 -13.1399
-12.7952 -12.7952 -12.7866 -12.7866 -12.7505 -12.7505 -12.7377 -12.7377
-11.8727 -11.8727 -11.8704 -11.8704 -11.8636 -11.8636 -11.8608 -11.8608
-10.8436 -10.8436 -10.8428 -10.8428 -10.8396 -10.8396 -10.8376 -10.8376
-10.8259 -10.8259 -10.8244 -10.8244 1.9054 1.9054 2.4294 2.4294
6.1884 6.1884 6.4348 6.4348 6.7974 6.7974 7.6547 7.6547
7.9155 7.9155 8.1454 8.1454 8.6382 8.6382 8.8134 8.8134
8.9113 8.9113 9.0707 9.0707 9.2207 9.2207 9.2944 9.2944
9.5125 9.5125 9.6249 9.6249 10.4895 10.4895 10.7050 10.7050
11.8197 11.8197 12.2061 12.2061 12.4282 12.4282
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4000 0.1993 ( 12310 PWs) bands (ev):
-68.8921 -68.8921 -68.8902 -68.8902 -38.6630 -38.6630 -38.6578 -38.6578
-37.4911 -37.4911 -37.4821 -37.4821 -37.4219 -37.4219 -37.4205 -37.4205
-31.8647 -31.8647 -31.8629 -31.8629 -13.1492 -13.1492 -13.1401 -13.1401
-12.7953 -12.7953 -12.7867 -12.7867 -12.7509 -12.7509 -12.7383 -12.7383
-11.8727 -11.8727 -11.8703 -11.8703 -11.8634 -11.8634 -11.8599 -11.8599
-10.8435 -10.8435 -10.8428 -10.8428 -10.8396 -10.8396 -10.8376 -10.8376
-10.8255 -10.8255 -10.8238 -10.8238 2.0144 2.0144 2.3686 2.3686
5.7840 5.7840 6.0396 6.0396 7.4181 7.4181 7.7979 7.7979
7.9294 7.9294 8.1483 8.1483 8.6441 8.6441 8.8186 8.8186
8.8616 8.8616 9.0721 9.0721 9.2329 9.2329 9.2912 9.2912
9.7443 9.7443 10.1226 10.1226 10.4162 10.4162 10.5460 10.5460
11.1899 11.1899 11.8451 11.8451 12.6714 12.6714
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2000-0.0000 ( 12279 PWs) bands (ev):
-68.8927 -68.8927 -68.8871 -68.8871 -38.6659 -38.6659 -38.6549 -38.6549
-37.4961 -37.4961 -37.4772 -37.4772 -37.4225 -37.4225 -37.4195 -37.4195
-31.8660 -31.8660 -31.8619 -31.8619 -13.1507 -13.1507 -13.1314 -13.1314
-12.7922 -12.7922 -12.7757 -12.7757 -12.7572 -12.7572 -12.7312 -12.7312
-11.8773 -11.8773 -11.8750 -11.8750 -11.8641 -11.8641 -11.8601 -11.8601
-10.8470 -10.8470 -10.8462 -10.8462 -10.8398 -10.8398 -10.8379 -10.8379
-10.8270 -10.8270 -10.8246 -10.8246 1.4997 1.4997 2.4870 2.4870
6.2627 6.2627 7.0551 7.0551 7.1735 7.1735 7.4493 7.4493
7.8067 7.8067 8.1981 8.1981 8.3886 8.3886 8.8529 8.8529
8.9495 8.9495 9.1081 9.1081 9.3893 9.3893 9.5252 9.5252
10.1141 10.1141 10.2330 10.2330 10.2525 10.2525 10.3179 10.3179
10.8600 10.8600 12.0792 12.0792 12.3093 12.3093
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.2200 0.2200 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2000 0.1993 ( 12307 PWs) bands (ev):
-68.8941 -68.8941 -68.8879 -68.8879 -38.6659 -38.6659 -38.6549 -38.6549
-37.4962 -37.4962 -37.4772 -37.4772 -37.4225 -37.4225 -37.4195 -37.4195
-31.8660 -31.8660 -31.8620 -31.8620 -13.1508 -13.1508 -13.1317 -13.1317
-12.7923 -12.7923 -12.7758 -12.7758 -12.7575 -12.7575 -12.7320 -12.7320
-11.8774 -11.8774 -11.8750 -11.8750 -11.8641 -11.8641 -11.8588 -11.8588
-10.8468 -10.8468 -10.8463 -10.8463 -10.8399 -10.8399 -10.8378 -10.8378
-10.8268 -10.8268 -10.8238 -10.8238 1.6530 1.6530 2.2915 2.2915
6.3487 6.3487 6.7995 6.7995 7.2453 7.2453 7.4587 7.4587
7.7483 7.7483 8.2933 8.2933 8.3823 8.3823 8.9367 8.9367
9.0550 9.0550 9.1355 9.1355 9.3930 9.3930 9.4782 9.4782
9.6866 9.6866 9.7337 9.7337 10.4076 10.4076 10.7017 10.7017
11.5498 11.5498 11.7314 11.7314 12.4971 12.4971
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.1762 0.1762 0.0004 0.0004
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4000-0.0000 ( 12323 PWs) bands (ev):
-68.8927 -68.8927 -68.8905 -68.8905 -38.6626 -38.6626 -38.6584 -38.6584
-37.4906 -37.4906 -37.4834 -37.4834 -37.4214 -37.4214 -37.4202 -37.4202
-31.8643 -31.8643 -31.8628 -31.8628 -13.1492 -13.1492 -13.1417 -13.1417
-12.7953 -12.7953 -12.7878 -12.7878 -12.7498 -12.7498 -12.7395 -12.7395
-11.8752 -11.8752 -11.8720 -11.8720 -11.8627 -11.8627 -11.8602 -11.8602
-10.8441 -10.8441 -10.8436 -10.8436 -10.8394 -10.8394 -10.8380 -10.8380
-10.8257 -10.8257 -10.8242 -10.8242 2.0770 2.0770 2.5242 2.5242
6.2854 6.2854 6.3790 6.3790 7.0344 7.0344 7.7585 7.7585
7.7967 7.7967 7.9088 7.9088 8.5468 8.5468 8.5871 8.5871
8.8581 8.8581 8.9200 8.9200 9.3028 9.3028 9.3750 9.3750
9.5833 9.5833 9.6536 9.6536 10.1427 10.1427 10.2145 10.2145
11.2679 11.2679 12.0104 12.0104 12.3488 12.3488
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.4469 0.4469
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4000 0.1993 ( 12294 PWs) bands (ev):
-68.8916 -68.8916 -68.8894 -68.8894 -38.6626 -38.6626 -38.6584 -38.6584
-37.4906 -37.4906 -37.4834 -37.4834 -37.4214 -37.4214 -37.4202 -37.4202
-31.8643 -31.8643 -31.8628 -31.8628 -13.1493 -13.1493 -13.1418 -13.1418
-12.7955 -12.7955 -12.7879 -12.7879 -12.7503 -12.7503 -12.7402 -12.7402
-11.8752 -11.8752 -11.8721 -11.8721 -11.8621 -11.8621 -11.8594 -11.8594
-10.8439 -10.8439 -10.8437 -10.8437 -10.8394 -10.8394 -10.8380 -10.8380
-10.8254 -10.8254 -10.8235 -10.8235 2.1740 2.1740 2.4729 2.4729
6.0097 6.0097 6.1166 6.1166 7.3057 7.3057 7.6875 7.6875
7.7988 7.7988 8.0710 8.0710 8.5544 8.5544 8.6771 8.6771
8.8722 8.8722 8.9513 8.9513 9.2855 9.2855 9.3164 9.3164
9.5810 9.5810 9.8155 9.8155 10.3080 10.3080 10.4956 10.4956
11.1814 11.1814 11.4156 11.4156 12.7290 12.7290
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9835 0.9835
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4000-0.0000 ( 12305 PWs) bands (ev):
-68.8910 -68.8910 -68.8909 -68.8909 -38.6614 -38.6614 -38.6598 -38.6598
-37.4891 -37.4891 -37.4863 -37.4863 -37.4203 -37.4203 -37.4198 -37.4198
-31.8635 -31.8635 -31.8629 -31.8629 -13.1487 -13.1487 -13.1455 -13.1455
-12.7948 -12.7948 -12.7903 -12.7903 -12.7478 -12.7478 -12.7438 -12.7438
-11.8768 -11.8768 -11.8747 -11.8747 -11.8625 -11.8625 -11.8602 -11.8602
-10.8458 -10.8458 -10.8448 -10.8448 -10.8384 -10.8384 -10.8380 -10.8380
-10.8251 -10.8251 -10.8240 -10.8240 2.4578 2.4578 2.6499 2.6499
6.1067 6.1067 6.1307 6.1307 7.5881 7.5881 7.7387 7.7387
7.8295 7.8295 8.1622 8.1622 8.4276 8.4276 8.4747 8.4747
8.5968 8.5968 8.7125 8.7125 9.2686 9.2686 9.4779 9.4779
9.4852 9.4852 9.6128 9.6128 9.8319 9.8319 9.8869 9.8869
10.7058 10.7058 11.0446 11.0446 12.6538 12.6538
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0004 0.0004
0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4000 0.1993 ( 12297 PWs) bands (ev):
-68.8917 -68.8917 -68.8896 -68.8896 -38.6614 -38.6614 -38.6598 -38.6598
-37.4890 -37.4890 -37.4864 -37.4864 -37.4203 -37.4203 -37.4199 -37.4199
-31.8635 -31.8635 -31.8629 -31.8629 -13.1488 -13.1488 -13.1456 -13.1456
-12.7949 -12.7949 -12.7904 -12.7904 -12.7484 -12.7484 -12.7444 -12.7444
-11.8770 -11.8770 -11.8751 -11.8751 -11.8616 -11.8616 -11.8594 -11.8594
-10.8459 -10.8459 -10.8447 -10.8447 -10.8384 -10.8384 -10.8380 -10.8380
-10.8248 -10.8248 -10.8234 -10.8234 2.5125 2.5125 2.6379 2.6379
6.0452 6.0452 6.1800 6.1800 7.1524 7.1524 7.5943 7.5943
7.9292 7.9292 8.0513 8.0513 8.4405 8.4405 8.5561 8.5561
8.6821 8.6821 8.7157 8.7157 9.2693 9.2693 9.4438 9.4438
9.4751 9.4751 9.5037 9.5037 10.2634 10.2634 10.3336 10.3336
10.7209 10.7209 10.8198 10.8198 12.7076 12.7076
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0051 0.0051
0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.3721 ev
! total energy = -885.65255920 Ry
Harris-Foulkes estimate = -885.65255920 Ry
estimated scf accuracy < 1.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -529.54802760 Ry
hartree contribution = 295.84639352 Ry
xc contribution = -165.62368485 Ry
ewald contribution = -486.32671675 Ry
smearing contrib. (-TS) = -0.00052352 Ry
convergence has been achieved in 12 iterations
Writing output data file CaMnSn.save
init_run : 2.16s CPU 2.45s WALL ( 1 calls)
electrons : 74.14s CPU 75.43s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.59s CPU 1.70s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 63.60s CPU 64.49s WALL ( 13 calls)
sum_band : 9.06s CPU 9.13s WALL ( 13 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls)
v_h : 0.00s CPU 0.01s WALL ( 13 calls)
v_xc : 0.06s CPU 0.06s WALL ( 13 calls)
newd : 1.43s CPU 1.47s WALL ( 13 calls)
mix_rho : 0.07s CPU 0.07s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.27s CPU 0.25s WALL ( 324 calls)
cegterg : 60.27s CPU 60.81s WALL ( 156 calls)
Called by sum_band:
sum_band:bec : 0.74s CPU 0.76s WALL ( 156 calls)
addusdens : 1.00s CPU 1.00s WALL ( 13 calls)
Called by *egterg:
h_psi : 37.12s CPU 37.48s WALL ( 849 calls)
s_psi : 2.18s CPU 2.24s WALL ( 849 calls)
g_psi : 0.10s CPU 0.11s WALL ( 681 calls)
cdiaghg : 12.95s CPU 13.06s WALL ( 825 calls)
cegterg:over : 3.13s CPU 3.11s WALL ( 681 calls)
cegterg:upda : 2.92s CPU 2.96s WALL ( 681 calls)
cegterg:last : 0.86s CPU 0.88s WALL ( 156 calls)
cdiaghg:chol : 0.79s CPU 0.78s WALL ( 825 calls)
cdiaghg:inve : 0.53s CPU 0.57s WALL ( 825 calls)
cdiaghg:para : 1.02s CPU 1.03s WALL ( 1650 calls)
Called by h_psi:
h_psi:vloc : 31.56s CPU 31.97s WALL ( 849 calls)
h_psi:vnl : 5.36s CPU 5.33s WALL ( 849 calls)
add_vuspsi : 2.87s CPU 2.82s WALL ( 849 calls)
General routines
calbec : 3.30s CPU 3.37s WALL ( 1005 calls)
fft : 0.11s CPU 0.10s WALL ( 249 calls)
fftw : 35.91s CPU 36.01s WALL ( 187924 calls)
Parallel routines
fft_scatter : 11.36s CPU 11.38s WALL ( 188173 calls)
PWSCF : 1m20.21s CPU 1m23.43s WALL
This run was terminated on: 16:49:36 5Jan2017
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JOB DONE.
=------------------------------------------------------------------------------=