Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:25
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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
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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 69 69 18 5009 5009 678
Max 70 70 19 5014 5014 683
Sum 4977 4977 1313 360841 360841 48961
bravais-lattice index = 14
lattice parameter (alat) = 13.9059 a.u.
unit-cell volume = 3732.4845 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 106.00
number of Kohn-Sham states= 128
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)= 13.905927 celldm(2)= 1.013032 celldm(3)= 1.378233
celldm(4)= 0.070836 celldm(5)= 0.033940 celldm(6)= 0.076562
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.077560 1.010059 0.000000 )
a(3) = ( 0.046777 0.094324 1.374205 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.076788 -0.028769 )
b(2) = ( 0.000000 0.990041 -0.067955 )
b(3) = ( 0.000000 0.000000 0.727693 )
PseudoPot. # 1 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1211 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 P read from file:
/users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 667ec27f6326587e4f0d1734a2230026
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1147 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 Cs read from file:
/users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF
MD5 check sum: b26d75608c6aa7e713949ad9f7a49707
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2414 points, 14 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
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
Se 6.00 78.96000 Se( 1.00)
P 5.00 30.97380 P( 1.00)
Cs 9.00 132.90550 Cs( 1.00)
2 Sym. Ops., with 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 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -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 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.2425645), wk = 0.0740741
k( 3) = ( 0.0000000 0.3300138 -0.0226518), wk = 0.0740741
k( 4) = ( 0.0000000 0.3300138 0.2199127), wk = 0.0740741
k( 5) = ( 0.0000000 0.3300138 -0.2652162), wk = 0.0740741
k( 6) = ( 0.3333333 -0.0255959 -0.0095897), wk = 0.0740741
k( 7) = ( 0.3333333 -0.0255959 0.2329748), wk = 0.0740741
k( 8) = ( 0.3333333 -0.0255959 -0.2521541), wk = 0.0740741
k( 9) = ( 0.3333333 0.3044179 -0.0322414), wk = 0.0740741
k( 10) = ( 0.3333333 0.3044179 0.2103230), wk = 0.0740741
k( 11) = ( 0.3333333 0.3044179 -0.2748059), wk = 0.0740741
k( 12) = ( 0.3333333 -0.3556097 0.0130621), wk = 0.0740741
k( 13) = ( 0.3333333 -0.3556097 0.2556266), wk = 0.0740741
k( 14) = ( 0.3333333 -0.3556097 -0.2295024), wk = 0.0740741
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741
k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741
k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741
k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741
k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741
k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741
k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741
Dense grid: 360841 G-vectors FFT dimensions: ( 80, 81, 120)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.46 Mb ( 1258, 128)
NL pseudopotentials 4.38 Mb ( 629, 456)
Each V/rho on FFT grid 0.20 Mb ( 12960)
Each G-vector array 0.04 Mb ( 5014)
G-vector shells 0.04 Mb ( 5014)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 9.83 Mb ( 1258, 512)
Each subspace H/S matrix 0.11 Mb ( 85, 85)
Each <psi_i|beta_j> matrix 1.78 Mb ( 456, 2, 128)
Arrays for rho mixing 1.58 Mb ( 12960, 8)
Initial potential from superposition of free atoms
starting charge 105.84618, renormalised to 106.00000
Starting wfc are 136 randomized atomic wfcs
total cpu time spent up to now is 8.5 secs
per-process dynamical memory: 146.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.11E-04, avg # of iterations = 2.3
total cpu time spent up to now is 46.5 secs
total energy = -394.60004513 Ry
Harris-Foulkes estimate = -395.03940678 Ry
estimated scf accuracy < 0.68093049 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.42E-04, avg # of iterations = 3.9
total cpu time spent up to now is 69.4 secs
total energy = -394.62388745 Ry
Harris-Foulkes estimate = -394.92419307 Ry
estimated scf accuracy < 0.54077201 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.10E-04, avg # of iterations = 3.0
total cpu time spent up to now is 89.4 secs
total energy = -394.76370003 Ry
Harris-Foulkes estimate = -394.86459499 Ry
estimated scf accuracy < 0.26410927 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.49E-04, avg # of iterations = 2.4
total cpu time spent up to now is 144.2 secs
total energy = -394.80546057 Ry
Harris-Foulkes estimate = -394.81836477 Ry
estimated scf accuracy < 0.02985881 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-05, avg # of iterations = 3.8
total cpu time spent up to now is 165.1 secs
total energy = -394.81162269 Ry
Harris-Foulkes estimate = -394.81266552 Ry
estimated scf accuracy < 0.00282189 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.66E-06, avg # of iterations = 5.8
total cpu time spent up to now is 187.8 secs
total energy = -394.81221082 Ry
Harris-Foulkes estimate = -394.81230680 Ry
estimated scf accuracy < 0.00023062 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-07, avg # of iterations = 2.0
total cpu time spent up to now is 207.3 secs
total energy = -394.81227243 Ry
Harris-Foulkes estimate = -394.81229117 Ry
estimated scf accuracy < 0.00004410 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 225.7 secs
total energy = -394.81228216 Ry
Harris-Foulkes estimate = -394.81228341 Ry
estimated scf accuracy < 0.00000378 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.56E-09, avg # of iterations = 3.1
total cpu time spent up to now is 247.8 secs
total energy = -394.81228330 Ry
Harris-Foulkes estimate = -394.81228365 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.60E-10, avg # of iterations = 2.0
total cpu time spent up to now is 267.5 secs
total energy = -394.81228361 Ry
Harris-Foulkes estimate = -394.81228361 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.69E-11, avg # of iterations = 3.0
total cpu time spent up to now is 288.9 secs
total energy = -394.81228364 Ry
Harris-Foulkes estimate = -394.81228364 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-11, avg # of iterations = 3.0
total cpu time spent up to now is 310.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 45057 PWs) bands (ev):
-15.6328 -15.6328 -15.6113 -15.6113 -15.3403 -15.3403 -15.3150 -15.3150
-11.3644 -11.3644 -10.7935 -10.7935 -10.1335 -10.1335 -9.5047 -9.5047
-8.2440 -8.2440 -7.9896 -7.9896 -7.8546 -7.8546 -7.8446 -7.8446
-7.7957 -7.7957 -6.8620 -6.8620 -4.4599 -4.4599 -4.4084 -4.4084
-4.2538 -4.2538 -4.2440 -4.2440 -4.1834 -4.1834 -4.0223 -4.0223
-3.1136 -3.1136 -3.0304 -3.0304 -3.0001 -3.0001 -2.9418 -2.9418
-2.8754 -2.8754 -2.7815 -2.7815 -2.7693 -2.7693 -2.6556 -2.6556
-1.0519 -1.0519 -0.9196 -0.9196 -0.5563 -0.5563 -0.5483 -0.5483
-0.1658 -0.1658 -0.1604 -0.1604 -0.0127 -0.0127 0.3118 0.3118
0.9953 0.9953 1.5597 1.5597 2.0454 2.0454 2.3555 2.3555
2.7272 2.7272 2.8537 2.8537 2.8605 2.8605 3.0486 3.0486
3.0663 3.0663 3.2579 3.2579 3.3035 3.3035 3.4590 3.4590
3.5180 3.5180 3.6094 3.6094 3.7409 3.7409 3.7994 3.7994
3.9686 3.9686 5.6650 5.6650 5.8685 5.8685 6.1531 6.1531
6.5326 6.5326 6.6725 6.6725 7.2599 7.2599 7.4060 7.4060
7.8951 7.8951 7.9934 7.9934 8.0056 8.0056 8.2918 8.2918
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.0000 0.2426 ( 45077 PWs) bands (ev):
-15.6325 -15.6325 -15.6116 -15.6116 -15.3403 -15.3403 -15.3150 -15.3150
-11.3620 -11.3620 -10.8017 -10.8017 -10.1360 -10.1360 -9.4930 -9.4930
-8.2055 -8.2055 -7.9871 -7.9871 -7.8555 -7.8555 -7.8498 -7.8498
-7.8424 -7.8424 -6.8478 -6.8478 -4.4872 -4.4872 -4.4614 -4.4614
-4.2505 -4.2505 -4.2253 -4.2253 -4.1808 -4.1808 -4.0010 -4.0010
-3.1239 -3.1239 -3.0371 -3.0371 -3.0009 -3.0009 -2.9435 -2.9435
-2.8579 -2.8579 -2.7892 -2.7892 -2.7415 -2.7415 -2.6461 -2.6461
-1.0764 -1.0764 -0.9120 -0.9120 -0.5036 -0.5036 -0.4281 -0.4281
-0.2241 -0.2241 -0.1512 -0.1512 -0.0184 -0.0184 0.1715 0.1715
1.1318 1.1318 1.5751 1.5751 2.1311 2.1311 2.2909 2.2909
2.6769 2.6769 2.7935 2.7935 2.8827 2.8827 2.9897 2.9897
3.0421 3.0421 3.1758 3.1758 3.2464 3.2464 3.4267 3.4267
3.5689 3.5689 3.6328 3.6328 3.7408 3.7408 3.8238 3.8238
3.9893 3.9893 5.6827 5.6827 5.9927 5.9927 6.0821 6.0821
6.4048 6.4048 6.5724 6.5724 7.0670 7.0670 7.5476 7.5476
7.9485 7.9485 8.1506 8.1506 8.2938 8.2938 8.4651 8.4651
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.3300-0.0227 ( 45136 PWs) bands (ev):
-15.6317 -15.6317 -15.6120 -15.6120 -15.3364 -15.3364 -15.3179 -15.3179
-11.3553 -11.3553 -10.8048 -10.8048 -10.1712 -10.1712 -9.4717 -9.4717
-8.1922 -8.1922 -8.0153 -8.0153 -7.8824 -7.8824 -7.8602 -7.8602
-7.7792 -7.7792 -6.9126 -6.9126 -4.4786 -4.4786 -4.4232 -4.4232
-4.3366 -4.3366 -4.1819 -4.1819 -4.0625 -4.0625 -3.9503 -3.9503
-3.1310 -3.1310 -3.0112 -3.0112 -2.9830 -2.9830 -2.9281 -2.9281
-2.8108 -2.8108 -2.7550 -2.7550 -2.7323 -2.7323 -2.6310 -2.6310
-1.2172 -1.2172 -1.0561 -1.0561 -0.5939 -0.5939 -0.5259 -0.5259
-0.1975 -0.1975 -0.1350 -0.1350 0.1895 0.1895 0.4592 0.4592
0.9097 0.9097 1.4334 1.4334 2.1024 2.1024 2.3190 2.3190
2.6102 2.6102 2.6959 2.6959 2.8095 2.8095 2.9388 2.9388
3.0202 3.0202 3.1008 3.1008 3.2739 3.2739 3.3523 3.3523
3.5758 3.5758 3.6589 3.6589 3.7474 3.7474 3.8159 3.8159
3.9115 3.9115 5.6599 5.6599 6.0478 6.0478 6.2056 6.2056
6.5364 6.5364 6.7797 6.7797 7.2395 7.2395 7.3567 7.3567
8.0558 8.0558 8.1032 8.1032 8.1916 8.1916 8.2523 8.2523
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.3300 0.2199 ( 45132 PWs) bands (ev):
-15.6315 -15.6315 -15.6122 -15.6122 -15.3364 -15.3364 -15.3179 -15.3179
-11.3520 -11.3520 -10.8155 -10.8155 -10.1718 -10.1718 -9.4564 -9.4564
-8.1640 -8.1640 -8.0077 -8.0077 -7.9016 -7.9016 -7.8501 -7.8501
-7.8285 -7.8285 -6.8876 -6.8876 -4.5208 -4.5208 -4.4301 -4.4301
-4.3065 -4.3065 -4.1876 -4.1876 -4.0555 -4.0555 -3.9854 -3.9854
-3.1372 -3.1372 -3.0201 -3.0201 -2.9865 -2.9865 -2.9128 -2.9128
-2.8111 -2.8111 -2.7556 -2.7556 -2.7097 -2.7097 -2.6244 -2.6244
-1.2160 -1.2160 -1.0621 -1.0621 -0.5266 -0.5266 -0.4685 -0.4685
-0.2138 -0.2138 -0.1259 -0.1259 0.2232 0.2232 0.3193 0.3193
1.0321 1.0321 1.4779 1.4779 2.1197 2.1197 2.2576 2.2576
2.5760 2.5760 2.6736 2.6736 2.7959 2.7959 2.8953 2.8953
3.0455 3.0455 3.1162 3.1162 3.2433 3.2433 3.3120 3.3120
3.5224 3.5224 3.6277 3.6277 3.6882 3.6882 3.8609 3.8609
3.8977 3.8977 5.5598 5.5598 6.0449 6.0449 6.2867 6.2867
6.4535 6.4535 6.9035 6.9035 7.1602 7.1602 7.5489 7.5489
7.9761 7.9761 8.1794 8.1794 8.2553 8.2553 8.5550 8.5550
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.3300-0.2652 ( 45076 PWs) bands (ev):
-15.6315 -15.6315 -15.6121 -15.6121 -15.3365 -15.3365 -15.3179 -15.3179
-11.3508 -11.3508 -10.8189 -10.8189 -10.1696 -10.1696 -9.4557 -9.4557
-8.1486 -8.1486 -8.0192 -8.0192 -7.9019 -7.9019 -7.8630 -7.8630
-7.8231 -7.8231 -6.8853 -6.8853 -4.5322 -4.5322 -4.4257 -4.4257
-4.2929 -4.2929 -4.2081 -4.2081 -4.0735 -4.0735 -3.9475 -3.9475
-3.1265 -3.1265 -3.0160 -3.0160 -2.9917 -2.9917 -2.9312 -2.9312
-2.8094 -2.8094 -2.7531 -2.7531 -2.7000 -2.7000 -2.6307 -2.6307
-1.2264 -1.2264 -1.0444 -1.0444 -0.5292 -0.5292 -0.4173 -0.4173
-0.2315 -0.2315 -0.1483 -0.1483 0.1187 0.1187 0.3637 0.3637
1.0526 1.0526 1.4741 1.4741 2.1774 2.1774 2.2450 2.2450
2.5654 2.5654 2.7239 2.7239 2.7832 2.7832 2.8800 2.8800
2.9808 2.9808 3.0868 3.0868 3.2090 3.2090 3.4023 3.4023
3.5467 3.5467 3.6320 3.6320 3.7050 3.7050 3.8031 3.8031
3.9178 3.9178 5.6189 5.6189 6.1087 6.1087 6.2199 6.2199
6.5382 6.5382 6.7493 6.7493 7.1143 7.1143 7.5492 7.5492
7.9239 7.9239 8.2084 8.2084 8.3382 8.3383 8.4184 8.4184
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.0256-0.0096 ( 45085 PWs) bands (ev):
-15.6309 -15.6309 -15.6125 -15.6125 -15.3362 -15.3362 -15.3183 -15.3183
-11.3570 -11.3570 -10.7723 -10.7723 -10.1557 -10.1557 -9.5520 -9.5520
-8.2687 -8.2687 -7.9938 -7.9938 -7.8591 -7.8591 -7.8406 -7.8406
-7.7906 -7.7906 -6.8492 -6.8492 -4.5035 -4.5035 -4.4206 -4.4206
-4.2683 -4.2683 -4.2195 -4.2195 -4.0667 -4.0667 -3.9714 -3.9714
-3.0935 -3.0935 -2.9981 -2.9981 -2.9591 -2.9591 -2.8961 -2.8961
-2.8187 -2.8187 -2.7806 -2.7806 -2.7214 -2.7214 -2.6157 -2.6157
-1.2264 -1.2264 -0.9152 -0.9152 -0.5266 -0.5266 -0.4026 -0.4026
-0.1949 -0.1949 -0.1134 -0.1134 -0.0409 -0.0409 0.2338 0.2338
0.9314 0.9314 1.5125 1.5125 1.9662 1.9662 2.4282 2.4282
2.5633 2.5633 2.6939 2.6939 2.8528 2.8528 2.9185 2.9185
2.9788 2.9788 3.1310 3.1310 3.2066 3.2066 3.3069 3.3069
3.3599 3.3599 3.4783 3.4783 3.6122 3.6122 3.8156 3.8156
3.9093 3.9093 5.7896 5.7896 6.0994 6.0994 6.2125 6.2125
6.6314 6.6314 6.9048 6.9048 7.0916 7.0916 7.5963 7.5963
7.9513 7.9513 8.0831 8.0831 8.2119 8.2119 8.4398 8.4398
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.0256 0.2330 ( 45068 PWs) bands (ev):
-15.6307 -15.6307 -15.6126 -15.6126 -15.3362 -15.3362 -15.3183 -15.3183
-11.3522 -11.3522 -10.7884 -10.7884 -10.1509 -10.1509 -9.5413 -9.5413
-8.2255 -8.2255 -7.9941 -7.9941 -7.8735 -7.8735 -7.8413 -7.8413
-7.8368 -7.8368 -6.8258 -6.8258 -4.5712 -4.5712 -4.4271 -4.4271
-4.2815 -4.2815 -4.2150 -4.2150 -4.0306 -4.0306 -3.9563 -3.9563
-3.0826 -3.0826 -3.0138 -3.0138 -2.9586 -2.9586 -2.9127 -2.9127
-2.8176 -2.8176 -2.7620 -2.7620 -2.7160 -2.7160 -2.6076 -2.6076
-1.2006 -1.2006 -0.9344 -0.9344 -0.4349 -0.4349 -0.3656 -0.3656
-0.2356 -0.2356 -0.0763 -0.0763 -0.0523 -0.0523 0.1054 0.1054
1.0653 1.0653 1.5366 1.5366 1.9941 1.9941 2.4356 2.4356
2.5683 2.5683 2.6305 2.6305 2.7212 2.7212 2.8431 2.8431
2.9515 2.9515 3.0098 3.0098 3.1715 3.1715 3.2814 3.2814
3.4844 3.4844 3.5325 3.5325 3.6688 3.6688 3.7273 3.7273
3.9879 3.9879 5.7847 5.7847 6.0819 6.0819 6.2798 6.2798
6.5531 6.5531 6.8781 6.8781 7.0411 7.0411 7.4873 7.4873
8.0144 8.0144 8.3537 8.3537 8.4192 8.4192 8.4795 8.4795
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.0256-0.2522 ( 45093 PWs) bands (ev):
-15.6306 -15.6306 -15.6127 -15.6127 -15.3362 -15.3362 -15.3183 -15.3183
-11.3534 -11.3534 -10.7843 -10.7843 -10.1550 -10.1550 -9.5415 -9.5415
-8.2244 -8.2244 -7.9918 -7.9918 -7.8711 -7.8711 -7.8460 -7.8460
-7.8324 -7.8324 -6.8322 -6.8322 -4.5641 -4.5641 -4.4353 -4.4353
-4.2747 -4.2747 -4.2221 -4.2221 -4.0446 -4.0446 -3.9371 -3.9371
-3.0991 -3.0991 -3.0172 -3.0172 -2.9569 -2.9569 -2.8886 -2.8886
-2.8115 -2.8115 -2.7570 -2.7570 -2.7195 -2.7195 -2.6114 -2.6114
-1.2159 -1.2159 -0.9369 -0.9369 -0.4365 -0.4365 -0.3822 -0.3822
-0.2802 -0.2802 -0.1125 -0.1125 -0.0024 -0.0024 0.1841 0.1841
1.0467 1.0467 1.5285 1.5285 2.0284 2.0284 2.3329 2.3329
2.5412 2.5412 2.6880 2.6880 2.7860 2.7860 2.8427 2.8427
2.9364 2.9364 3.0462 3.0462 3.1413 3.1413 3.2731 3.2731
3.4420 3.4420 3.5418 3.5418 3.6474 3.6474 3.8115 3.8115
3.9718 3.9718 5.7309 5.7309 6.1511 6.1511 6.2397 6.2397
6.6097 6.6097 6.7367 6.7367 7.0909 7.0909 7.4383 7.4383
7.9282 7.9282 8.3541 8.3541 8.4556 8.4556 8.6252 8.6252
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333 0.3044-0.0322 ( 45084 PWs) bands (ev):
-15.6311 -15.6311 -15.6118 -15.6118 -15.3347 -15.3347 -15.3187 -15.3187
-11.3428 -11.3428 -10.7852 -10.7852 -10.1964 -10.1964 -9.5288 -9.5288
-8.2094 -8.2094 -8.0087 -8.0087 -7.8924 -7.8924 -7.8639 -7.8639
-7.7791 -7.7791 -6.8913 -6.8913 -4.4735 -4.4735 -4.3998 -4.3998
-4.2890 -4.2890 -4.2194 -4.2194 -4.0122 -4.0122 -3.8820 -3.8820
-3.0644 -3.0644 -3.0140 -3.0140 -2.9481 -2.9481 -2.9216 -2.9216
-2.7510 -2.7510 -2.7230 -2.7230 -2.7001 -2.7001 -2.6118 -2.6118
-1.3164 -1.3164 -1.1068 -1.1068 -0.6375 -0.6375 -0.3948 -0.3948
-0.1914 -0.1914 -0.1124 -0.1124 0.1303 0.1303 0.3656 0.3656
0.7928 0.7928 1.5705 1.5705 1.9721 1.9721 2.4214 2.4214
2.5360 2.5360 2.5957 2.5957 2.7671 2.7671 2.8169 2.8169
2.8722 2.8722 3.0020 3.0020 3.1789 3.1789 3.2414 3.2414
3.4211 3.4211 3.5873 3.5873 3.6750 3.6750 3.7091 3.7091
3.8621 3.8621 5.7906 5.7906 6.0679 6.0679 6.4211 6.4211
6.6566 6.6566 6.8254 6.8254 7.0669 7.0669 7.4692 7.4692
7.8022 7.8022 8.1191 8.1191 8.3522 8.3522 8.5582 8.5583
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333 0.3044 0.2103 ( 45106 PWs) bands (ev):
-15.6310 -15.6310 -15.6120 -15.6120 -15.3347 -15.3347 -15.3187 -15.3187
-11.3377 -11.3377 -10.8006 -10.8006 -10.1959 -10.1959 -9.5092 -9.5092
-8.1826 -8.1826 -8.0075 -8.0075 -7.9188 -7.9188 -7.8698 -7.8698
-7.8048 -7.8048 -6.8557 -6.8557 -4.5036 -4.5036 -4.4451 -4.4451
-4.2881 -4.2881 -4.2009 -4.2009 -3.9982 -3.9982 -3.9013 -3.9013
-3.0689 -3.0689 -3.0014 -3.0014 -2.9586 -2.9586 -2.9172 -2.9172
-2.7539 -2.7539 -2.7171 -2.7171 -2.6873 -2.6873 -2.6057 -2.6057
-1.3121 -1.3121 -1.1083 -1.1083 -0.5635 -0.5635 -0.3061 -0.3061
-0.2584 -0.2584 -0.0723 -0.0723 0.1488 0.1488 0.2307 0.2307
0.9317 0.9317 1.5953 1.5953 1.9833 1.9833 2.3155 2.3155
2.5033 2.5033 2.6028 2.6028 2.6954 2.6954 2.7623 2.7623
2.8888 2.8888 3.0724 3.0724 3.1705 3.1705 3.2595 3.2595
3.3443 3.3443 3.5731 3.5731 3.5975 3.5975 3.7123 3.7123
3.8632 3.8632 5.8142 5.8142 6.0626 6.0626 6.3935 6.3935
6.5125 6.5125 6.9253 6.9253 7.1775 7.1775 7.4751 7.4751
7.9823 7.9823 8.0538 8.0538 8.3519 8.3519 8.4432 8.4432
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333 0.3044-0.2748 ( 45103 PWs) bands (ev):
-15.6309 -15.6309 -15.6120 -15.6120 -15.3347 -15.3347 -15.3187 -15.3187
-11.3377 -11.3377 -10.8002 -10.8002 -10.1974 -10.1974 -9.5094 -9.5094
-8.1618 -8.1618 -8.0292 -8.0292 -7.9031 -7.9031 -7.8618 -7.8618
-7.8235 -7.8235 -6.8642 -6.8642 -4.5002 -4.5002 -4.4484 -4.4484
-4.2760 -4.2760 -4.2136 -4.2136 -4.0088 -4.0088 -3.8740 -3.8740
-3.0754 -3.0754 -3.0095 -3.0095 -2.9575 -2.9575 -2.9079 -2.9079
-2.7443 -2.7443 -2.7175 -2.7175 -2.6851 -2.6851 -2.6091 -2.6091
-1.3040 -1.3040 -1.1284 -1.1284 -0.5042 -0.5042 -0.4428 -0.4428
-0.1967 -0.1967 -0.0589 -0.0589 0.0611 0.0611 0.2771 0.2771
0.9537 0.9537 1.6039 1.6039 2.0283 2.0283 2.3380 2.3380
2.4882 2.4882 2.5465 2.5465 2.7618 2.7618 2.8103 2.8103
2.8837 2.8837 2.9499 2.9499 3.0758 3.0758 3.2716 3.2716
3.4252 3.4252 3.5402 3.5402 3.6545 3.6545 3.7460 3.7460
3.8671 3.8671 5.8891 5.8891 5.9889 5.9889 6.3302 6.3302
6.6192 6.6192 6.9438 6.9438 7.1121 7.1121 7.2577 7.2577
7.7588 7.7588 8.2437 8.2437 8.4659 8.4659 8.6326 8.6326
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.3556 0.0131 ( 45137 PWs) bands (ev):
-15.6304 -15.6304 -15.6125 -15.6125 -15.3335 -15.3335 -15.3199 -15.3199
-11.3455 -11.3455 -10.7841 -10.7841 -10.1935 -10.1935 -9.5255 -9.5255
-8.2102 -8.2102 -8.0184 -8.0184 -7.8956 -7.8956 -7.8659 -7.8659
-7.7729 -7.7729 -6.8819 -6.8819 -4.4992 -4.4992 -4.4019 -4.4019
-4.2892 -4.2892 -4.1983 -4.1983 -3.9963 -3.9963 -3.9154 -3.9154
-3.0878 -3.0878 -2.9863 -2.9863 -2.9657 -2.9657 -2.8991 -2.8991
-2.7492 -2.7492 -2.7263 -2.7263 -2.6998 -2.6998 -2.6081 -2.6081
-1.2294 -1.2294 -1.1972 -1.1972 -0.6179 -0.6179 -0.3510 -0.3510
-0.1570 -0.1570 -0.0679 -0.0679 0.0894 0.0894 0.3555 0.3555
0.7282 0.7282 1.4975 1.4975 1.9600 1.9600 2.3782 2.3782
2.5066 2.5066 2.6571 2.6571 2.7285 2.7285 2.8392 2.8392
2.9231 2.9231 2.9574 2.9574 3.2089 3.2089 3.3105 3.3105
3.3946 3.3946 3.5889 3.5889 3.6822 3.6822 3.7684 3.7684
3.8402 3.8402 5.9220 5.9220 5.9952 5.9952 6.3109 6.3109
6.6429 6.6429 6.8309 6.8309 7.0612 7.0612 7.3360 7.3360
7.8892 7.8892 8.2565 8.2565 8.3625 8.3625 8.5705 8.5705
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.3556 0.2556 ( 45093 PWs) bands (ev):
-15.6303 -15.6303 -15.6126 -15.6126 -15.3335 -15.3335 -15.3199 -15.3199
-11.3392 -11.3392 -10.8032 -10.8032 -10.1905 -10.1905 -9.5056 -9.5056
-8.1655 -8.1655 -8.0375 -8.0375 -7.9080 -7.9080 -7.8793 -7.8793
-7.8049 -7.8049 -6.8462 -6.8462 -4.5572 -4.5572 -4.4136 -4.4136
-4.2865 -4.2865 -4.2013 -4.2013 -3.9858 -3.9858 -3.9045 -3.9045
-3.0799 -3.0799 -2.9896 -2.9896 -2.9609 -2.9609 -2.9135 -2.9135
-2.7433 -2.7433 -2.7268 -2.7268 -2.6845 -2.6845 -2.6056 -2.6056
-1.2446 -1.2446 -1.1790 -1.1790 -0.5451 -0.5451 -0.2743 -0.2743
-0.1833 -0.1833 -0.0430 -0.0430 0.0662 0.0662 0.2116 0.2116
0.8915 0.8915 1.5042 1.5042 2.0074 2.0074 2.3096 2.3096
2.4687 2.4687 2.5604 2.5604 2.7223 2.7223 2.8330 2.8330
2.8636 2.8636 2.9766 2.9766 3.1448 3.1448 3.3449 3.3449
3.4378 3.4378 3.5616 3.5616 3.6356 3.6356 3.7781 3.7781
3.8392 3.8392 5.9309 5.9309 6.0618 6.0618 6.2062 6.2062
6.7106 6.7106 6.8354 6.8354 6.8714 6.8714 7.4688 7.4688
8.0464 8.0464 8.1922 8.1922 8.4177 8.4177 8.7253 8.7253
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.3333-0.3556-0.2295 ( 45128 PWs) bands (ev):
-15.6302 -15.6302 -15.6126 -15.6126 -15.3335 -15.3335 -15.3199 -15.3199
-11.3412 -11.3412 -10.7984 -10.7984 -10.1909 -10.1909 -9.5117 -9.5117
-8.1787 -8.1787 -8.0057 -8.0057 -7.9284 -7.9284 -7.8641 -7.8641
-7.8091 -7.8091 -6.8531 -6.8531 -4.5320 -4.5320 -4.4351 -4.4351
-4.2725 -4.2725 -4.2113 -4.2113 -3.9844 -3.9844 -3.9183 -3.9183
-3.0849 -3.0849 -2.9896 -2.9896 -2.9602 -2.9602 -2.9007 -2.9007
-2.7448 -2.7448 -2.7205 -2.7205 -2.6892 -2.6892 -2.6065 -2.6065
-1.2630 -1.2630 -1.1793 -1.1793 -0.4806 -0.4806 -0.4245 -0.4245
-0.1191 -0.1191 -0.0812 -0.0812 0.1161 0.1161 0.3158 0.3158
0.8179 0.8179 1.5454 1.5454 1.9856 1.9856 2.2154 2.2154
2.4660 2.4660 2.6289 2.6289 2.7148 2.7148 2.8367 2.8367
2.9323 2.9323 3.0685 3.0685 3.1456 3.1456 3.2647 3.2647
3.3510 3.3510 3.5192 3.5192 3.6118 3.6118 3.7541 3.7541
3.8990 3.8990 5.9449 5.9449 6.0281 6.0281 6.3450 6.3450
6.5467 6.5467 6.9903 6.9903 7.0634 7.0634 7.2748 7.2748
7.9291 7.9291 8.2923 8.2923 8.3989 8.3989 8.5844 8.5844
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
the Fermi energy is 4.9380 ev
! total energy = -394.81228365 Ry
Harris-Foulkes estimate = -394.81228365 Ry
estimated scf accuracy < 8.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -44.04680517 Ry
hartree contribution = 60.50800109 Ry
xc contribution = -98.59416279 Ry
ewald contribution = -312.67931678 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file Cs2PSe5.save
init_run : 6.66s CPU 6.86s WALL ( 1 calls)
electrons : 291.24s CPU 302.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.52s CPU 5.60s WALL ( 1 calls)
potinit : 0.13s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 255.08s CPU 264.94s WALL ( 13 calls)
sum_band : 30.28s CPU 31.00s WALL ( 13 calls)
v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls)
v_h : 0.01s CPU 0.01s WALL ( 13 calls)
v_xc : 0.15s CPU 0.15s WALL ( 13 calls)
newd : 5.96s CPU 6.55s WALL ( 13 calls)
mix_rho : 0.15s CPU 0.14s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 1.18s CPU 1.21s WALL ( 378 calls)
cegterg : 234.51s CPU 238.64s WALL ( 182 calls)
Called by sum_band:
sum_band:bec : 0.82s CPU 0.81s WALL ( 182 calls)
addusdens : 1.03s CPU 1.55s WALL ( 13 calls)
Called by *egterg:
h_psi : 179.22s CPU 180.43s WALL ( 747 calls)
s_psi : 10.88s CPU 10.89s WALL ( 747 calls)
g_psi : 0.38s CPU 0.33s WALL ( 551 calls)
cdiaghg : 19.24s CPU 19.27s WALL ( 719 calls)
cegterg:over : 11.12s CPU 11.13s WALL ( 551 calls)
cegterg:upda : 9.28s CPU 9.32s WALL ( 551 calls)
cegterg:last : 4.03s CPU 4.06s WALL ( 182 calls)
cdiaghg:chol : 0.91s CPU 0.90s WALL ( 719 calls)
cdiaghg:inve : 0.64s CPU 0.66s WALL ( 719 calls)
cdiaghg:para : 1.39s CPU 1.36s WALL ( 1438 calls)
Called by h_psi:
h_psi:vloc : 149.70s CPU 150.76s WALL ( 747 calls)
h_psi:vnl : 28.60s CPU 28.73s WALL ( 747 calls)
add_vuspsi : 15.15s CPU 15.22s WALL ( 747 calls)
General routines
calbec : 18.31s CPU 18.34s WALL ( 929 calls)
fft : 0.32s CPU 0.33s WALL ( 249 calls)
fftw : 165.75s CPU 166.85s WALL ( 298588 calls)
Parallel routines
fft_scatter : 94.93s CPU 95.68s WALL ( 298837 calls)
PWSCF : 5m11.62s CPU 5m26.29s WALL
This run was terminated on: 14:48:51 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=