Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48:52
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 64 processors
R & G space division: proc/nbgrp/npool/nimage = 64
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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized
file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 80 48 13 2892 1370 203
Max 81 49 14 2896 1391 208
Sum 5125 3115 871 185203 88465 13145
bravais-lattice index = 14
lattice parameter (alat) = 13.8800 a.u.
unit-cell volume = 1447.5928 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 3
number of electrons = 72.00
number of Kohn-Sham states= 86
kinetic-energy cutoff = 59.0000 Ry
charge density cutoff = 386.0000 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)= 13.880037 celldm(2)= 1.000000 celldm(3)= 0.625092
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 0.625092 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.599765 )
PseudoPot. # 1 for Mg read from file:
/users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 99618f2d1dea131ec68d28ce241ef835
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 1129 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Al read from file:
/users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 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 Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1223 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
Mg 10.00 24.30500 Mg( 1.00)
Al 3.00 26.98150 Al( 1.00)
Y 11.00 88.90590 Y( 1.00)
12 Sym. Ops. (no inversion) found
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 [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 8) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(12) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3h (-62m)
there are 9 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
-3C2' -s_h' -3s_v
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
3C2'-3C2' 2 5 -6 -2 6 -5
2C3 3 4
3s_v-3s_v 7 -7
3s_v-3s_v 8 -8 -12 -11 11 12
2S3 9 10
-E -1
-2C3 -3 -4
-2S3 -9 -10
Cartesian axes
number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167
k( 2) = ( 0.0000000 0.0000000 0.2666275), wk = 0.0208333
k( 3) = ( 0.0000000 0.0000000 0.5332549), wk = 0.0208333
k( 4) = ( 0.0000000 0.0000000 -0.7998824), wk = 0.0104167
k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 0.2886751 0.2666275), wk = 0.1250000
k( 7) = ( 0.0000000 0.2886751 0.5332549), wk = 0.1250000
k( 8) = ( 0.0000000 0.2886751 -0.7998824), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500
k( 10) = ( 0.0000000 -0.5773503 0.2666275), wk = 0.0625000
k( 11) = ( 0.0000000 -0.5773503 0.5332549), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5773503 -0.7998824), wk = 0.0312500
k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000
k( 14) = ( 0.2500000 0.4330127 0.2666275), wk = 0.1250000
k( 15) = ( 0.2500000 0.4330127 0.5332549), wk = 0.1250000
k( 16) = ( 0.2500000 0.4330127 -0.7998824), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167
k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000
k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000
k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000
k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000
k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000
k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000
k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000
k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000
Dense grid: 185203 G-vectors FFT dimensions: ( 90, 90, 60)
Smooth grid: 88465 G-vectors FFT dimensions: ( 72, 72, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.46 Mb ( 352, 86)
NL pseudopotentials 0.66 Mb ( 176, 246)
Each V/rho on FFT grid 0.12 Mb ( 8100)
Each G-vector array 0.02 Mb ( 2896)
G-vector shells 0.01 Mb ( 1329)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.85 Mb ( 352, 344)
Each subspace H/S matrix 0.07 Mb ( 68, 68)
Each <psi_i|beta_j> matrix 0.65 Mb ( 246, 2, 86)
Arrays for rho mixing 0.99 Mb ( 8100, 8)
Check: negative/imaginary core charge= -0.000008 0.000000
Initial potential from superposition of free atoms
starting charge 71.97823, renormalised to 72.00000
Starting wfc are 132 randomized atomic wfcs
total cpu time spent up to now is 8.3 secs
per-process dynamical memory: 55.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.64E-04, avg # of iterations = 4.6
total cpu time spent up to now is 25.2 secs
total energy = -645.94736270 Ry
Harris-Foulkes estimate = -646.05586970 Ry
estimated scf accuracy < 0.18348000 Ry
iteration # 2 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-04, avg # of iterations = 4.2
total cpu time spent up to now is 35.0 secs
total energy = -645.94394922 Ry
Harris-Foulkes estimate = -646.05738597 Ry
estimated scf accuracy < 0.24074486 Ry
iteration # 3 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-04, avg # of iterations = 2.6
total cpu time spent up to now is 43.2 secs
total energy = -646.00003880 Ry
Harris-Foulkes estimate = -646.01766092 Ry
estimated scf accuracy < 0.04463575 Ry
iteration # 4 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-05, avg # of iterations = 2.5
total cpu time spent up to now is 51.2 secs
total energy = -646.00876192 Ry
Harris-Foulkes estimate = -646.00934700 Ry
estimated scf accuracy < 0.00162473 Ry
iteration # 5 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-06, avg # of iterations = 6.5
total cpu time spent up to now is 61.9 secs
total energy = -646.00910232 Ry
Harris-Foulkes estimate = -646.00913009 Ry
estimated scf accuracy < 0.00007366 Ry
iteration # 6 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 3.6
total cpu time spent up to now is 70.4 secs
total energy = -646.00912019 Ry
Harris-Foulkes estimate = -646.00912131 Ry
estimated scf accuracy < 0.00000245 Ry
iteration # 7 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-09, avg # of iterations = 4.0
total cpu time spent up to now is 81.2 secs
total energy = -646.00912167 Ry
Harris-Foulkes estimate = -646.00912175 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 8 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-10, avg # of iterations = 3.9
total cpu time spent up to now is 90.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11001 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0535 -35.0535
-35.0365 -35.0365 -35.0364 -35.0364 -34.6799 -34.6799 -34.6792 -34.6792
-34.6743 -34.6743 -34.3997 -34.3997 -34.3935 -34.3935 -34.3911 -34.3911
-34.3884 -34.3884 -34.3838 -34.3838 -34.3838 -34.3838 -16.0516 -16.0516
-16.0482 -16.0482 -15.9880 -15.9880 -14.6745 -14.6745 -14.6461 -14.6461
-14.6189 -14.6189 -14.5794 -14.5794 -14.5191 -14.5191 -14.4624 -14.4624
0.4158 0.4158 2.4809 2.4809 3.5607 3.5607 4.5845 4.5845
4.6057 4.6057 5.0002 5.0002 5.0107 5.0107 6.8240 6.8240
6.9143 6.9143 7.2100 7.2100 8.1521 8.1521 8.1712 8.1712
8.1857 8.1857 8.1889 8.1889 8.4394 8.4394 8.4470 8.4470
8.5475 8.5475 8.6311 8.6311 10.5940 10.5945
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 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 0.2666 ( 11043 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0534 -35.0534
-35.0363 -35.0362 -35.0362 -35.0362 -34.6799 -34.6799 -34.6793 -34.6792
-34.6743 -34.6743 -34.3998 -34.3998 -34.3935 -34.3935 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3838 -34.3838 -16.0530 -16.0526
-16.0493 -16.0493 -15.9902 -15.9902 -14.6756 -14.6756 -14.6454 -14.6454
-14.6227 -14.6222 -14.5836 -14.5836 -14.5227 -14.5227 -14.4629 -14.4629
0.6294 0.6294 2.6209 2.6209 3.4508 3.4508 4.6915 4.7102
4.7241 4.7241 5.1951 5.2073 5.2073 5.2137 5.5938 5.5938
6.9111 6.9111 7.0774 7.0774 7.4343 7.4376 7.4462 7.4462
8.2977 8.2977 8.3134 8.3289 8.6102 8.6102 8.8304 8.8507
8.8771 8.8771 9.3518 9.3518 10.1198 10.1206
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
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 0.5333 ( 11031 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0531 -35.0531
-35.0358 -35.0357 -35.0357 -35.0357 -34.6800 -34.6800 -34.6794 -34.6793
-34.6742 -34.6742 -34.3998 -34.3998 -34.3936 -34.3936 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3838 -34.3838 -16.0554 -16.0550
-16.0516 -16.0516 -15.9944 -15.9944 -14.6782 -14.6782 -14.6443 -14.6443
-14.6299 -14.6294 -14.5916 -14.5916 -14.5294 -14.5294 -14.4636 -14.4636
1.2389 1.2389 2.8016 2.8016 3.2518 3.2518 4.4297 4.4297
4.9073 4.9226 4.9281 4.9281 5.8258 5.8279 5.8279 5.8422
5.8594 5.8594 6.7770 6.7829 6.8036 6.8036 7.0653 7.0653
8.0746 8.0746 8.0886 8.1022 9.1300 9.1654 9.1759 9.1759
9.3962 9.3962 9.5799 9.6117 9.6117 9.6307
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
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 0.0000-0.7999 ( 11074 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0529 -35.0529
-35.0355 -35.0355 -35.0355 -35.0355 -34.6800 -34.6800 -34.6795 -34.6795
-34.6742 -34.6742 -34.3998 -34.3998 -34.3937 -34.3937 -34.3913 -34.3913
-34.3883 -34.3883 -34.3840 -34.3840 -34.3838 -34.3838 -16.0564 -16.0564
-16.0528 -16.0528 -15.9966 -15.9966 -14.6797 -14.6797 -14.6438 -14.6438
-14.6333 -14.6333 -14.5954 -14.5954 -14.5325 -14.5325 -14.4640 -14.4640
2.0272 2.0272 2.2583 2.2583 3.1606 3.1606 4.4415 4.4415
5.0206 5.0206 5.0334 5.0334 5.0342 5.0342 6.4186 6.4186
6.4308 6.4308 6.5248 6.5248 6.5458 6.5458 7.1363 7.1363
7.5669 7.5669 7.5846 7.5846 9.2494 9.2494 9.2690 9.2690
9.4313 9.4313 9.4851 9.4851 9.9428 9.9428
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
0.9958 0.9958 0.9850 0.9850 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.0000 ( 11049 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0513 -35.0513
-35.0386 -35.0386 -35.0364 -35.0364 -34.6799 -34.6799 -34.6793 -34.6793
-34.6743 -34.6743 -34.3997 -34.3997 -34.3936 -34.3936 -34.3911 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3837 -34.3837 -16.0501 -16.0491
-16.0417 -16.0405 -15.9956 -15.9954 -14.6692 -14.6651 -14.6418 -14.6315
-14.6168 -14.6113 -14.5829 -14.5829 -14.5256 -14.5236 -14.4792 -14.4778
0.6500 0.6502 2.1940 2.1971 2.9602 2.9678 4.1099 4.1201
4.7930 4.7973 5.8028 5.8068 6.0896 6.0938 6.9067 6.9068
7.0020 7.0113 7.0606 7.0613 7.3631 7.3665 7.6835 7.6956
7.7953 7.7956 8.2607 8.2675 8.4269 8.4306 8.4700 8.4756
9.1128 9.1154 9.3301 9.3414 10.1983 10.2105
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 0.0436 0.0184
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 0.2887 0.2666 ( 11085 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0512 -35.0512
-35.0384 -35.0384 -35.0362 -35.0362 -34.6800 -34.6799 -34.6794 -34.6793
-34.6743 -34.6743 -34.3998 -34.3998 -34.3936 -34.3936 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3838 -34.3838 -16.0513 -16.0503
-16.0429 -16.0417 -15.9976 -15.9974 -14.6703 -14.6663 -14.6422 -14.6316
-14.6193 -14.6135 -14.5875 -14.5875 -14.5289 -14.5268 -14.4799 -14.4785
0.8558 0.8561 2.3478 2.3510 2.9951 3.0024 4.2773 4.2899
4.7908 4.7992 5.6777 5.6788 5.9439 5.9544 6.2797 6.2890
6.5950 6.5973 6.8809 6.8863 7.2145 7.2168 7.3731 7.3822
8.2250 8.2372 8.3605 8.3734 8.5558 8.5627 8.6699 8.6922
8.8332 8.8444 9.6752 9.6782 10.1358 10.1475
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
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 0.2887 0.5333 ( 11070 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0509 -35.0509
-35.0380 -35.0380 -35.0358 -35.0358 -34.6800 -34.6800 -34.6795 -34.6793
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3838 -34.3838 -16.0537 -16.0527
-16.0455 -16.0443 -16.0015 -16.0014 -14.6728 -14.6690 -14.6437 -14.6338
-14.6224 -14.6172 -14.5967 -14.5966 -14.5350 -14.5327 -14.4810 -14.4796
1.4418 1.4422 2.6749 2.6776 3.0212 3.0258 4.1162 4.1168
4.7435 4.7469 5.3458 5.3545 5.5058 5.5114 6.2874 6.3077
6.5305 6.5387 6.6092 6.6305 6.7156 6.7266 6.9781 6.9828
8.2268 8.2373 8.4815 8.4848 8.5350 8.5685 8.8744 8.9045
9.0973 9.1322 9.3246 9.3494 9.8692 9.8945
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
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 0.2887-0.7999 ( 11084 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0507 -35.0507
-35.0378 -35.0378 -35.0356 -35.0356 -34.6800 -34.6800 -34.6794 -34.6794
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3912
-34.3884 -34.3884 -34.3839 -34.3839 -34.3838 -34.3838 -16.0549 -16.0539
-16.0468 -16.0456 -16.0036 -16.0034 -14.6742 -14.6706 -14.6449 -14.6361
-14.6228 -14.6186 -14.6011 -14.6011 -14.5379 -14.5355 -14.4814 -14.4801
2.1762 2.1762 2.4159 2.4159 3.0064 3.0064 3.7867 3.7868
4.8742 4.8743 5.1071 5.1077 5.7419 5.7424 6.1039 6.1062
6.2099 6.2100 6.6638 6.6676 6.7947 6.7958 6.8541 6.8550
8.1781 8.1813 8.2860 8.2862 8.6359 8.6440 8.9541 8.9646
9.0804 9.1324 9.3508 9.4013 9.9442 9.9478
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
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 = 0.0000-0.5774 0.0000 ( 11106 PWs) bands (ev):
-67.7394 -67.7394 -67.7381 -67.7381 -67.7381 -67.7381 -35.0479 -35.0479
-35.0421 -35.0421 -35.0364 -35.0364 -34.6799 -34.6799 -34.6794 -34.6794
-34.6742 -34.6742 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3912
-34.3884 -34.3884 -34.3839 -34.3839 -34.3837 -34.3837 -16.0488 -16.0488
-16.0275 -16.0275 -16.0082 -16.0082 -14.6593 -14.6593 -14.6286 -14.6286
-14.6109 -14.6109 -14.5728 -14.5728 -14.5412 -14.5412 -14.4946 -14.4946
1.1449 1.1449 1.5589 1.5589 2.6787 2.6787 3.8916 3.8916
5.4476 5.4476 6.0574 6.0574 6.7258 6.7258 6.9425 6.9425
7.0407 7.0407 7.0693 7.0693 7.1648 7.1648 7.4692 7.4692
7.7664 7.7664 7.8724 7.8724 8.1057 8.1057 8.9015 8.9015
9.4892 9.4892 9.6167 9.6167 10.0936 10.0936
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
0.0001 0.0001 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 = 0.0000-0.5774 0.2666 ( 11090 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0477 -35.0477
-35.0420 -35.0419 -35.0362 -35.0362 -34.6800 -34.6799 -34.6794 -34.6794
-34.6742 -34.6742 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3837 -34.3837 -16.0501 -16.0499
-16.0292 -16.0288 -16.0100 -16.0098 -14.6603 -14.6599 -14.6313 -14.6298
-14.6130 -14.6126 -14.5768 -14.5763 -14.5435 -14.5434 -14.4961 -14.4960
1.3284 1.3292 1.7414 1.7422 2.7557 2.7614 4.0658 4.0730
5.4612 5.4695 5.4826 5.4870 6.3855 6.3916 6.4708 6.4776
6.7918 6.7992 6.9453 6.9534 7.0918 7.0924 7.3700 7.3714
7.8483 7.8555 8.2780 8.2805 8.5090 8.5174 8.6991 8.7206
9.1716 9.1719 9.4014 9.4058 9.7627 9.7776
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
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 = 0.0000-0.5774 0.5333 ( 11066 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0473 -35.0473
-35.0416 -35.0415 -35.0358 -35.0358 -34.6800 -34.6799 -34.6794 -34.6794
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3911
-34.3885 -34.3884 -34.3839 -34.3839 -34.3838 -34.3837 -16.0525 -16.0523
-16.0322 -16.0318 -16.0136 -16.0133 -14.6624 -14.6621 -14.6358 -14.6343
-14.6172 -14.6169 -14.5837 -14.5830 -14.5474 -14.5472 -14.4986 -14.4985
1.8612 1.8631 2.2035 2.2045 2.8875 2.8940 4.1257 4.1265
4.6326 4.6366 5.0624 5.0657 6.1197 6.1232 6.2594 6.2656
6.5106 6.5257 6.7273 6.7415 7.0111 7.0126 7.1959 7.1979
7.8231 7.8318 8.5824 8.5961 8.6982 8.7034 8.8937 8.9094
8.9397 8.9494 9.1745 9.1825 9.3816 9.3850
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
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 = 0.0000-0.5774-0.7999 ( 11024 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0471 -35.0471
-35.0413 -35.0413 -35.0356 -35.0356 -34.6799 -34.6799 -34.6794 -34.6794
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3911 -34.3911
-34.3885 -34.3885 -34.3839 -34.3839 -34.3838 -34.3838 -16.0536 -16.0536
-16.0335 -16.0335 -16.0152 -16.0152 -14.6636 -14.6636 -14.6375 -14.6375
-14.6194 -14.6194 -14.5864 -14.5864 -14.5489 -14.5489 -14.4996 -14.4996
2.5339 2.5339 2.6143 2.6143 2.6387 2.6387 3.4341 3.4341
4.6041 4.6041 5.1304 5.1304 5.8695 5.8695 6.1214 6.1214
6.5720 6.5720 6.5869 6.5869 6.8710 6.8710 6.9822 6.9822
8.2765 8.2765 8.5017 8.5017 8.6736 8.6736 8.7505 8.7505
9.0037 9.0037 9.4589 9.4589 9.5016 9.5016
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
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 = 0.2500 0.4330-0.0000 ( 11109 PWs) bands (ev):
-67.7394 -67.7394 -67.7381 -67.7381 -67.7381 -67.7381 -35.0478 -35.0478
-35.0422 -35.0422 -35.0364 -35.0364 -34.6799 -34.6799 -34.6794 -34.6794
-34.6742 -34.6742 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3912
-34.3884 -34.3884 -34.3839 -34.3839 -34.3837 -34.3837 -16.0484 -16.0484
-16.0283 -16.0283 -16.0078 -16.0078 -14.6562 -14.6562 -14.6349 -14.6349
-14.6088 -14.6088 -14.5735 -14.5735 -14.5374 -14.5374 -14.4965 -14.4965
1.0650 1.0650 1.8689 1.8689 2.2515 2.2515 4.6289 4.6289
4.8052 4.8052 5.8652 5.8652 6.8723 6.8723 6.9418 6.9418
7.0103 7.0103 7.0761 7.0761 7.4546 7.4546 7.4659 7.4659
7.5932 7.5932 8.0693 8.0693 8.1330 8.1330 8.9050 8.9050
9.4917 9.4917 9.5283 9.5283 10.1577 10.1577
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
0.9721 0.9721 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 = 0.2500 0.4330 0.2666 ( 11092 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0477 -35.0477
-35.0420 -35.0419 -35.0362 -35.0362 -34.6800 -34.6799 -34.6794 -34.6794
-34.6742 -34.6742 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3911
-34.3884 -34.3884 -34.3839 -34.3839 -34.3837 -34.3837 -16.0496 -16.0495
-16.0298 -16.0297 -16.0096 -16.0095 -14.6572 -14.6567 -14.6370 -14.6363
-14.6112 -14.6108 -14.5774 -14.5772 -14.5397 -14.5397 -14.4980 -14.4980
1.2547 1.2553 2.0354 2.0355 2.3786 2.3796 4.6995 4.7014
4.8439 4.8445 5.6429 5.6485 6.0701 6.0758 6.6570 6.6583
6.7188 6.7189 7.0657 7.0713 7.0803 7.0825 7.3577 7.3634
8.0717 8.0751 8.1596 8.1599 8.4418 8.4472 8.9279 8.9300
9.2228 9.2284 9.5439 9.5494 9.5500 9.5613
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
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 = 0.2500 0.4330 0.5333 ( 11088 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0473 -35.0473
-35.0416 -35.0415 -35.0358 -35.0358 -34.6800 -34.6799 -34.6794 -34.6794
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3912 -34.3911
-34.3885 -34.3885 -34.3839 -34.3839 -34.3838 -34.3838 -16.0521 -16.0519
-16.0328 -16.0326 -16.0132 -16.0130 -14.6594 -14.6590 -14.6410 -14.6401
-14.6159 -14.6155 -14.5844 -14.5840 -14.5436 -14.5435 -14.5004 -14.5004
1.7972 1.7984 2.4488 2.4493 2.6566 2.6579 4.0424 4.0430
4.9993 5.0009 5.1328 5.1338 5.7213 5.7253 6.1097 6.1128
6.5749 6.5775 6.8238 6.8252 6.8355 6.8432 7.3358 7.3362
8.1165 8.1201 8.4247 8.4302 8.7950 8.7963 8.8417 8.8436
9.0558 9.0571 9.2383 9.2437 9.3654 9.3815
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
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 = 0.2500 0.4330-0.7999 ( 11054 PWs) bands (ev):
-67.7393 -67.7393 -67.7381 -67.7381 -67.7381 -67.7381 -35.0471 -35.0471
-35.0413 -35.0413 -35.0356 -35.0356 -34.6799 -34.6799 -34.6794 -34.6794
-34.6743 -34.6743 -34.3998 -34.3998 -34.3937 -34.3937 -34.3911 -34.3911
-34.3885 -34.3885 -34.3839 -34.3839 -34.3838 -34.3838 -16.0532 -16.0532
-16.0342 -16.0342 -16.0149 -16.0149 -14.6605 -14.6605 -14.6427 -14.6427
-14.6182 -14.6182 -14.5873 -14.5873 -14.5452 -14.5452 -14.5014 -14.5014
2.4500 2.4500 2.6072 2.6072 2.8092 2.8092 3.2884 3.2884
4.7686 4.7686 5.3443 5.3443 5.5091 5.5091 5.9877 5.9877
6.4758 6.4758 6.6874 6.6874 6.7024 6.7024 7.4115 7.4115
8.3965 8.3965 8.4497 8.4497 8.6518 8.6518 8.6808 8.6808
9.1505 9.1505 9.2222 9.2222 9.5833 9.5833
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
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
the Fermi energy is 7.6415 ev
! total energy = -646.00912171 Ry
Harris-Foulkes estimate = -646.00912171 Ry
estimated scf accuracy < 3.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -398.91974271 Ry
hartree contribution = 206.44564904 Ry
xc contribution = -113.98864329 Ry
ewald contribution = -339.54634962 Ry
smearing contrib. (-TS) = -0.00003514 Ry
convergence has been achieved in 8 iterations
Writing output data file YMgAl.save
init_run : 4.23s CPU 4.47s WALL ( 1 calls)
electrons : 80.77s CPU 81.79s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.34s CPU 3.47s WALL ( 1 calls)
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 66.73s CPU 67.56s WALL ( 9 calls)
sum_band : 11.59s CPU 11.67s WALL ( 9 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 9 calls)
v_h : 0.01s CPU 0.01s WALL ( 9 calls)
v_xc : 0.08s CPU 0.08s WALL ( 9 calls)
newd : 2.45s CPU 2.46s WALL ( 9 calls)
mix_rho : 0.08s CPU 0.07s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.26s CPU 0.23s WALL ( 304 calls)
cegterg : 63.55s CPU 64.32s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 2.14s CPU 2.14s WALL ( 144 calls)
addusdens : 1.43s CPU 1.43s WALL ( 9 calls)
Called by *egterg:
h_psi : 38.11s CPU 38.76s WALL ( 718 calls)
s_psi : 6.27s CPU 6.29s WALL ( 718 calls)
g_psi : 0.08s CPU 0.08s WALL ( 558 calls)
cdiaghg : 12.51s CPU 12.77s WALL ( 686 calls)
cegterg:over : 3.32s CPU 3.34s WALL ( 558 calls)
cegterg:upda : 2.90s CPU 2.89s WALL ( 558 calls)
cegterg:last : 1.25s CPU 1.25s WALL ( 144 calls)
cdiaghg:chol : 0.59s CPU 0.62s WALL ( 686 calls)
cdiaghg:inve : 0.48s CPU 0.51s WALL ( 686 calls)
cdiaghg:para : 1.08s CPU 1.08s WALL ( 1372 calls)
Called by h_psi:
h_psi:vloc : 28.41s CPU 28.99s WALL ( 718 calls)
h_psi:vnl : 9.58s CPU 9.63s WALL ( 718 calls)
add_vuspsi : 4.31s CPU 4.31s WALL ( 718 calls)
General routines
calbec : 7.09s CPU 7.15s WALL ( 862 calls)
fft : 0.22s CPU 0.26s WALL ( 273 calls)
ffts : 0.05s CPU 0.04s WALL ( 72 calls)
fftw : 30.57s CPU 31.32s WALL ( 158844 calls)
interpolate : 0.09s CPU 0.09s WALL ( 72 calls)
Parallel routines
fft_scatter : 13.36s CPU 14.00s WALL ( 159189 calls)
PWSCF : 1m31.53s CPU 1m36.72s WALL
This run was terminated on: 11:50:29 26Oct2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=