Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:28
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 61 61 16 4759 4759 662
Max 62 62 17 4768 4768 673
Sum 4429 4429 1199 342919 342919 47995
bravais-lattice index = 14
lattice parameter (alat) = 10.4880 a.u.
unit-cell volume = 3548.9275 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 96.00
number of Kohn-Sham states= 116
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)= 10.487979 celldm(2)= 1.583784 celldm(3)= 1.942342
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 1.583784 0.000000 )
a(3) = ( 0.000000 0.000000 1.942342 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.631399 -0.000000 )
b(3) = ( 0.000000 0.000000 0.514842 )
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 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)
Cs 9.00 132.90550 Cs( 1.00)
8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.7918919 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9711712 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.7918919 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9711712 )
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 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.7918919 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9711712 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.7918919 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9711712 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -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 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
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 = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.1716141), wk = 0.0555556
k( 3) = ( 0.0000000 0.2104664 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.2104664 0.1716141), wk = 0.1111111
k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 -0.0000000 0.1716141), wk = 0.1111111
k( 7) = ( 0.2500000 0.2104664 -0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2104664 0.1716141), wk = 0.2222222
k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 0.0000000 0.1716141), wk = 0.0555556
k( 11) = ( -0.5000000 0.2104664 0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.2104664 0.1716141), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111
k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222
k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556
k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111
Dense grid: 342919 G-vectors FFT dimensions: ( 60, 96, 120)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.16 Mb ( 1220, 116)
NL pseudopotentials 5.14 Mb ( 610, 552)
Each V/rho on FFT grid 0.18 Mb ( 11520)
Each G-vector array 0.04 Mb ( 4761)
G-vector shells 0.02 Mb ( 2339)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 8.64 Mb ( 1220, 464)
Each subspace H/S matrix 0.09 Mb ( 77, 77)
Each <psi_i|beta_j> matrix 1.95 Mb ( 552, 2, 116)
Arrays for rho mixing 1.41 Mb ( 11520, 8)
Initial potential from superposition of free atoms
starting charge 95.69419, renormalised to 96.00000
Starting wfc are 112 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 97.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
total cpu time spent up to now is 26.0 secs
total energy = -398.94687406 Ry
Harris-Foulkes estimate = -400.33300304 Ry
estimated scf accuracy < 1.79209664 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-03, avg # of iterations = 3.1
total cpu time spent up to now is 44.8 secs
total energy = -399.31316209 Ry
Harris-Foulkes estimate = -400.06478108 Ry
estimated scf accuracy < 1.44480050 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-03, avg # of iterations = 2.0
total cpu time spent up to now is 59.5 secs
total energy = -399.67928778 Ry
Harris-Foulkes estimate = -399.69164234 Ry
estimated scf accuracy < 0.03908971 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-05, avg # of iterations = 11.2
total cpu time spent up to now is 82.9 secs
total energy = -399.68732937 Ry
Harris-Foulkes estimate = -399.68765138 Ry
estimated scf accuracy < 0.00221748 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-06, avg # of iterations = 8.9
total cpu time spent up to now is 144.1 secs
total energy = -399.68786286 Ry
Harris-Foulkes estimate = -399.68803530 Ry
estimated scf accuracy < 0.00042000 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.38E-07, avg # of iterations = 2.0
total cpu time spent up to now is 159.0 secs
total energy = -399.68790088 Ry
Harris-Foulkes estimate = -399.68792094 Ry
estimated scf accuracy < 0.00004534 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 175.6 secs
total energy = -399.68791185 Ry
Harris-Foulkes estimate = -399.68791199 Ry
estimated scf accuracy < 0.00000157 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 4.0
total cpu time spent up to now is 199.0 secs
total energy = -399.68791341 Ry
Harris-Foulkes estimate = -399.68791338 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-10, avg # of iterations = 2.2
total cpu time spent up to now is 215.4 secs
total energy = -399.68791351 Ry
Harris-Foulkes estimate = -399.68791352 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.45E-11, avg # of iterations = 2.2
total cpu time spent up to now is 232.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 42831 PWs) bands (ev):
-15.5297 -15.5297 -15.4886 -15.4886 -15.4809 -15.4809 -15.4596 -15.4596
-15.0900 -15.0900 -15.0654 -15.0654 -15.0046 -15.0046 -14.9968 -14.9968
-5.5774 -5.5774 -5.5377 -5.5377 -5.5092 -5.5092 -5.2787 -5.2787
-4.3618 -4.3618 -4.3351 -4.3351 -4.2953 -4.2953 -4.1733 -4.1733
-4.0154 -4.0154 -3.8541 -3.8541 -3.6843 -3.6843 -3.6277 -3.6277
-3.1537 -3.1537 -2.9508 -2.9508 -2.9315 -2.9315 -2.8551 -2.8551
-2.8295 -2.8295 -2.8014 -2.8014 -2.7691 -2.7691 -2.7168 -2.7168
-2.6412 -2.6412 -2.5611 -2.5611 -2.3251 -2.3251 -2.2590 -2.2590
-2.2337 -2.2337 -2.2142 -2.2142 -2.1445 -2.1445 -2.1185 -2.1185
4.1603 4.1603 4.2864 4.2864 4.3136 4.3136 4.3861 4.3861
4.4459 4.4459 4.4913 4.4913 4.5222 4.5222 4.5897 4.5897
4.6261 4.6261 4.7184 4.7184 4.8413 4.8413 5.0027 5.0027
7.0800 7.0800 7.4507 7.4507 8.0161 8.0161 8.0942 8.0943
8.2784 8.2785 8.2918 8.2918 8.6278 8.6278 8.7007 8.7007
8.7265 8.7268 8.8174 8.9326
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
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 0.1716 ( 42800 PWs) bands (ev):
-15.5216 -15.5216 -15.5031 -15.5031 -15.4717 -15.4717 -15.4631 -15.4631
-15.0838 -15.0838 -15.0715 -15.0715 -15.0023 -15.0023 -14.9984 -14.9984
-5.5795 -5.5795 -5.5380 -5.5380 -5.4549 -5.4549 -5.3338 -5.3338
-4.3637 -4.3637 -4.3483 -4.3483 -4.2656 -4.2656 -4.2122 -4.2122
-3.9682 -3.9682 -3.8925 -3.8925 -3.6672 -3.6672 -3.6389 -3.6389
-3.1227 -3.1227 -3.0394 -3.0394 -2.8778 -2.8778 -2.8515 -2.8515
-2.8299 -2.8299 -2.8242 -2.8242 -2.7753 -2.7753 -2.7290 -2.7290
-2.5631 -2.5631 -2.5216 -2.5216 -2.3894 -2.3894 -2.3385 -2.3385
-2.1968 -2.1968 -2.1672 -2.1672 -2.1357 -2.1357 -2.1211 -2.1211
4.1556 4.1556 4.2185 4.2185 4.2939 4.2939 4.3717 4.3717
4.4606 4.4606 4.5049 4.5049 4.5574 4.5574 4.5649 4.5649
4.6699 4.6699 4.7522 4.7522 4.8092 4.8092 4.9158 4.9158
7.5239 7.5239 7.7073 7.7073 7.9420 7.9420 8.1060 8.1060
8.2342 8.2342 8.3244 8.3244 8.3758 8.3758 8.4033 8.4033
8.5130 8.5130 8.5848 8.5848
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
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 0.2105-0.0000 ( 42815 PWs) bands (ev):
-15.5170 -15.5170 -15.4925 -15.4925 -15.4817 -15.4817 -15.4672 -15.4672
-15.0890 -15.0890 -15.0767 -15.0767 -14.9978 -14.9978 -14.9938 -14.9938
-5.5724 -5.5724 -5.5569 -5.5569 -5.4406 -5.4406 -5.3297 -5.3297
-4.3447 -4.3447 -4.3335 -4.3335 -4.3062 -4.3062 -4.2675 -4.2675
-3.9083 -3.9083 -3.8455 -3.8455 -3.6832 -3.6832 -3.6563 -3.6563
-3.0998 -3.0998 -2.9804 -2.9804 -2.9511 -2.9511 -2.9320 -2.9320
-2.8625 -2.8625 -2.8066 -2.8066 -2.7965 -2.7965 -2.7685 -2.7685
-2.5254 -2.5254 -2.4712 -2.4712 -2.3369 -2.3369 -2.2876 -2.2876
-2.2193 -2.2193 -2.1700 -2.1700 -2.1524 -2.1524 -2.1226 -2.1226
4.1767 4.1767 4.2168 4.2168 4.2620 4.2620 4.2756 4.2756
4.4200 4.4200 4.4511 4.4511 4.5259 4.5259 4.5629 4.5629
4.6251 4.6251 4.7175 4.7175 4.7840 4.7840 4.9030 4.9030
7.6050 7.6050 7.8736 7.8736 8.0629 8.0629 8.1011 8.1011
8.3984 8.3984 8.4821 8.4821 8.5425 8.5425 8.6222 8.6222
8.8477 8.8478 8.8880 8.8880
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
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 0.2105 0.1716 ( 42856 PWs) bands (ev):
-15.5108 -15.5108 -15.4984 -15.4984 -15.4786 -15.4786 -15.4711 -15.4711
-15.0856 -15.0856 -15.0795 -15.0795 -14.9968 -14.9968 -14.9948 -14.9948
-5.5538 -5.5538 -5.5144 -5.5144 -5.4574 -5.4574 -5.3783 -5.3783
-4.3514 -4.3514 -4.3436 -4.3436 -4.2927 -4.2927 -4.2750 -4.2750
-3.8938 -3.8938 -3.8629 -3.8629 -3.6742 -3.6742 -3.6605 -3.6605
-3.0790 -3.0790 -3.0238 -3.0238 -2.9574 -2.9574 -2.9451 -2.9451
-2.8335 -2.8335 -2.8050 -2.8050 -2.7823 -2.7823 -2.7504 -2.7504
-2.5077 -2.5077 -2.4610 -2.4610 -2.3472 -2.3472 -2.3110 -2.3110
-2.2013 -2.2013 -2.1759 -2.1759 -2.1503 -2.1503 -2.1320 -2.1320
4.1396 4.1396 4.1660 4.1660 4.2466 4.2466 4.2900 4.2900
4.4250 4.4250 4.4653 4.4653 4.5413 4.5413 4.6103 4.6103
4.6424 4.6424 4.7069 4.7069 4.7784 4.7784 4.8570 4.8570
7.8460 7.8460 7.9847 7.9847 8.1630 8.1630 8.1986 8.1986
8.3120 8.3120 8.4846 8.4847 8.6043 8.6044 8.6194 8.6194
8.6956 8.6957 8.7736 8.7736
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
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 = 0.2500-0.0000-0.0000 ( 42950 PWs) bands (ev):
-15.5147 -15.5147 -15.4859 -15.4859 -15.4763 -15.4763 -15.4612 -15.4612
-15.0753 -15.0753 -15.0620 -15.0620 -15.0148 -15.0148 -15.0132 -15.0132
-5.5953 -5.5953 -5.5231 -5.5231 -5.5138 -5.5138 -5.3706 -5.3706
-4.3867 -4.3867 -4.3143 -4.3143 -4.2777 -4.2777 -4.2092 -4.2092
-4.0430 -4.0430 -3.9078 -3.9078 -3.7438 -3.7438 -3.6617 -3.6617
-3.1178 -3.1178 -3.0110 -3.0110 -2.9784 -2.9784 -2.8674 -2.8674
-2.8361 -2.8361 -2.7772 -2.7772 -2.7618 -2.7618 -2.7410 -2.7410
-2.5627 -2.5627 -2.3988 -2.3988 -2.3722 -2.3722 -2.3048 -2.3048
-2.2345 -2.2345 -2.1953 -2.1953 -2.1665 -2.1665 -2.0996 -2.0996
4.1853 4.1853 4.2231 4.2231 4.3538 4.3538 4.4869 4.4869
4.5141 4.5141 4.5201 4.5201 4.6237 4.6237 4.6780 4.6780
4.7217 4.7217 4.7542 4.7542 4.8146 4.8146 4.8730 4.8730
7.7350 7.7350 7.9163 7.9163 8.2045 8.2045 8.2488 8.2488
8.3314 8.3314 8.4130 8.4130 8.4290 8.4290 8.5390 8.5390
8.5957 8.5957 8.9779 8.9779
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
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 = 0.2500-0.0000 0.1716 ( 42889 PWs) bands (ev):
-15.5088 -15.5088 -15.4956 -15.4956 -15.4702 -15.4702 -15.4638 -15.4638
-15.0719 -15.0719 -15.0652 -15.0652 -15.0143 -15.0143 -15.0135 -15.0135
-5.5783 -5.5783 -5.5386 -5.5386 -5.4788 -5.4788 -5.4044 -5.4044
-4.3760 -4.3760 -4.3297 -4.3297 -4.2961 -4.2961 -4.2095 -4.2095
-4.0058 -4.0058 -3.9254 -3.9254 -3.7404 -3.7404 -3.6770 -3.6770
-3.1425 -3.1425 -3.0380 -3.0380 -2.9495 -2.9495 -2.8533 -2.8533
-2.8101 -2.8101 -2.7814 -2.7814 -2.7659 -2.7659 -2.7500 -2.7500
-2.5574 -2.5574 -2.3973 -2.3973 -2.3667 -2.3667 -2.3291 -2.3291
-2.1990 -2.1990 -2.1844 -2.1844 -2.1641 -2.1641 -2.1146 -2.1146
4.1945 4.1945 4.2053 4.2053 4.3742 4.3742 4.4550 4.4550
4.5352 4.5352 4.5582 4.5582 4.6298 4.6298 4.6786 4.6786
4.7113 4.7113 4.7514 4.7514 4.7679 4.7679 4.8136 4.8136
7.9022 7.9022 8.0256 8.0256 8.1379 8.1379 8.1697 8.1697
8.3194 8.3194 8.4116 8.4116 8.4890 8.4890 8.5652 8.5652
8.6645 8.6645 8.6883 8.6883
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
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 = 0.2500 0.2105-0.0000 ( 42863 PWs) bands (ev):
-15.5048 -15.5048 -15.4856 -15.4856 -15.4798 -15.4798 -15.4675 -15.4675
-15.0757 -15.0757 -15.0691 -15.0691 -15.0109 -15.0109 -15.0099 -15.0099
-5.5905 -5.5905 -5.5493 -5.5493 -5.4748 -5.4748 -5.4062 -5.4062
-4.3502 -4.3502 -4.3177 -4.3177 -4.2998 -4.2998 -4.2594 -4.2594
-3.9801 -3.9801 -3.8530 -3.8530 -3.7543 -3.7543 -3.6720 -3.6720
-3.0897 -3.0897 -3.0009 -3.0009 -2.9668 -2.9668 -2.8803 -2.8803
-2.8482 -2.8482 -2.8022 -2.8022 -2.7866 -2.7866 -2.7573 -2.7573
-2.5390 -2.5390 -2.4273 -2.4273 -2.3424 -2.3424 -2.3190 -2.3190
-2.2343 -2.2343 -2.2027 -2.2027 -2.1480 -2.1480 -2.1195 -2.1195
4.0986 4.0986 4.1791 4.1791 4.2619 4.2619 4.4177 4.4177
4.5177 4.5177 4.5590 4.5590 4.6114 4.6114 4.6709 4.6709
4.7450 4.7450 4.7785 4.7785 4.8162 4.8162 4.8621 4.8621
7.9402 7.9402 8.1564 8.1564 8.1904 8.1904 8.2939 8.2939
8.3457 8.3457 8.5222 8.5222 8.6298 8.6298 8.6776 8.6776
8.7246 8.7246 8.8999 8.8999
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
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 = 0.2500 0.2105 0.1716 ( 42883 PWs) bands (ev):
-15.5004 -15.5004 -15.4911 -15.4911 -15.4762 -15.4762 -15.4703 -15.4703
-15.0739 -15.0739 -15.0706 -15.0706 -15.0107 -15.0107 -15.0102 -15.0102
-5.5639 -5.5639 -5.5257 -5.5257 -5.4901 -5.4901 -5.4383 -5.4383
-4.3560 -4.3560 -4.3359 -4.3359 -4.3011 -4.3011 -4.2607 -4.2607
-3.9445 -3.9445 -3.8731 -3.8731 -3.7431 -3.7431 -3.6898 -3.6898
-3.1046 -3.1046 -3.0374 -3.0374 -2.9151 -2.9151 -2.8714 -2.8714
-2.8405 -2.8405 -2.8214 -2.8214 -2.7730 -2.7730 -2.7492 -2.7492
-2.5152 -2.5152 -2.4300 -2.4300 -2.3652 -2.3652 -2.3441 -2.3441
-2.2163 -2.2163 -2.1952 -2.1952 -2.1446 -2.1446 -2.1196 -2.1196
4.1520 4.1520 4.2383 4.2383 4.2704 4.2704 4.3788 4.3788
4.4957 4.4957 4.5495 4.5495 4.6067 4.6067 4.6552 4.6552
4.7210 4.7210 4.7446 4.7446 4.7999 4.7999 4.8296 4.8296
8.0459 8.0459 8.1561 8.1561 8.2254 8.2254 8.3009 8.3009
8.3245 8.3245 8.4652 8.4652 8.5136 8.5136 8.6593 8.6593
8.8295 8.8295 8.9943 8.9943
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
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 =-0.5000 0.0000 0.0000 ( 42894 PWs) bands (ev):
-15.4911 -15.4911 -15.4911 -15.4911 -15.4673 -15.4673 -15.4673 -15.4673
-15.0443 -15.0443 -15.0443 -15.0443 -15.0428 -15.0428 -15.0428 -15.0428
-5.5448 -5.5448 -5.5448 -5.5448 -5.5070 -5.5070 -5.5070 -5.5070
-4.3656 -4.3656 -4.3656 -4.3656 -4.2577 -4.2577 -4.2577 -4.2577
-3.9843 -3.9843 -3.9843 -3.9843 -3.7492 -3.7492 -3.7492 -3.7492
-3.0771 -3.0771 -3.0771 -3.0771 -2.9859 -2.9859 -2.9859 -2.9859
-2.7925 -2.7925 -2.7925 -2.7925 -2.6967 -2.6967 -2.6967 -2.6967
-2.4342 -2.4342 -2.4342 -2.4342 -2.3319 -2.3319 -2.3319 -2.3319
-2.2221 -2.2221 -2.2221 -2.2221 -2.1491 -2.1491 -2.1491 -2.1491
4.2332 4.2332 4.2332 4.2332 4.4139 4.4139 4.4139 4.4139
4.5331 4.5331 4.5331 4.5331 4.6457 4.6457 4.6457 4.6457
4.8534 4.8534 4.8534 4.8534 4.9479 4.9479 4.9479 4.9479
7.9839 7.9839 7.9839 7.9839 8.2411 8.2411 8.2411 8.2411
8.5404 8.5404 8.5404 8.5404 8.5945 8.5945 8.5945 8.5945
9.1166 9.1166 9.1166 9.1166
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
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 =-0.5000 0.0000 0.1716 ( 42900 PWs) bands (ev):
-15.4911 -15.4911 -15.4911 -15.4911 -15.4673 -15.4673 -15.4673 -15.4673
-15.0458 -15.0458 -15.0458 -15.0458 -15.0414 -15.0414 -15.0414 -15.0414
-5.5523 -5.5523 -5.5459 -5.5459 -5.5018 -5.5018 -5.4930 -5.4930
-4.3716 -4.3716 -4.3707 -4.3707 -4.2871 -4.2871 -4.2567 -4.2567
-3.9551 -3.9551 -3.9182 -3.9182 -3.7913 -3.7913 -3.7900 -3.7900
-3.1488 -3.1488 -3.1190 -3.1190 -2.9390 -2.9390 -2.9118 -2.9118
-2.8024 -2.8024 -2.7527 -2.7527 -2.7119 -2.7119 -2.6958 -2.6958
-2.4466 -2.4466 -2.4366 -2.4366 -2.3752 -2.3752 -2.3327 -2.3327
-2.2301 -2.2301 -2.2116 -2.2116 -2.1240 -2.1240 -2.1134 -2.1134
4.2286 4.2286 4.2324 4.2324 4.3983 4.3983 4.4318 4.4318
4.5557 4.5557 4.5562 4.5562 4.6586 4.6586 4.6918 4.6918
4.8046 4.8046 4.8290 4.8290 4.8707 4.8707 4.8990 4.8990
8.0810 8.0810 8.0817 8.0817 8.1462 8.1462 8.1520 8.1520
8.6964 8.6964 8.6969 8.6969 8.7850 8.7850 8.8096 8.8096
8.9643 8.9643 9.0018 9.0018
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
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 =-0.5000 0.2105 0.0000 ( 42888 PWs) bands (ev):
-15.4852 -15.4852 -15.4852 -15.4852 -15.4732 -15.4732 -15.4732 -15.4732
-15.0440 -15.0440 -15.0440 -15.0440 -15.0432 -15.0432 -15.0432 -15.0432
-5.5501 -5.5501 -5.5501 -5.5501 -5.5234 -5.5234 -5.5234 -5.5234
-4.3357 -4.3357 -4.3357 -4.3357 -4.2633 -4.2633 -4.2633 -4.2633
-3.9497 -3.9497 -3.9497 -3.9497 -3.7537 -3.7537 -3.7537 -3.7537
-3.0218 -3.0218 -3.0218 -3.0218 -2.9465 -2.9465 -2.9465 -2.9465
-2.8218 -2.8218 -2.8218 -2.8218 -2.7499 -2.7499 -2.7499 -2.7499
-2.4794 -2.4794 -2.4794 -2.4794 -2.3900 -2.3900 -2.3900 -2.3900
-2.1864 -2.1864 -2.1864 -2.1864 -2.1375 -2.1375 -2.1375 -2.1375
4.2170 4.2170 4.2170 4.2170 4.3300 4.3300 4.3300 4.3300
4.5821 4.5821 4.5821 4.5821 4.6362 4.6362 4.6362 4.6362
4.8641 4.8641 4.8641 4.8641 4.9158 4.9158 4.9158 4.9158
8.2321 8.2321 8.2321 8.2321 8.4203 8.4203 8.4203 8.4203
8.6045 8.6045 8.6045 8.6045 8.6339 8.6339 8.6339 8.6339
9.1249 9.1249 9.1249 9.1249
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
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 =-0.5000 0.2105 0.1716 ( 42896 PWs) bands (ev):
-15.4851 -15.4851 -15.4851 -15.4851 -15.4732 -15.4732 -15.4732 -15.4732
-15.0447 -15.0447 -15.0447 -15.0447 -15.0425 -15.0425 -15.0425 -15.0425
-5.5485 -5.5485 -5.5470 -5.5470 -5.5221 -5.5221 -5.5192 -5.5192
-4.3398 -4.3398 -4.3370 -4.3370 -4.2892 -4.2892 -4.2665 -4.2665
-3.9241 -3.9241 -3.8871 -3.8871 -3.8037 -3.8037 -3.7871 -3.7871
-3.0699 -3.0699 -3.0553 -3.0553 -2.9336 -2.9336 -2.9126 -2.9126
-2.8399 -2.8399 -2.7845 -2.7845 -2.7405 -2.7405 -2.7375 -2.7375
-2.4857 -2.4857 -2.4530 -2.4530 -2.3875 -2.3875 -2.3775 -2.3775
-2.2136 -2.2136 -2.1887 -2.1887 -2.1304 -2.1304 -2.1280 -2.1280
4.2348 4.2348 4.2464 4.2464 4.3354 4.3354 4.3546 4.3546
4.5824 4.5824 4.5989 4.5989 4.6408 4.6408 4.6771 4.6771
4.8030 4.8030 4.8107 4.8107 4.8384 4.8384 4.8695 4.8695
8.2948 8.2948 8.3036 8.3036 8.3986 8.3986 8.4113 8.4113
8.6267 8.6267 8.6288 8.6288 8.7249 8.7249 8.7284 8.7284
9.0575 9.0575 9.0645 9.0645
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
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 6.0635 ev
! total energy = -399.68791352 Ry
Harris-Foulkes estimate = -399.68791352 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -37.27049745 Ry
hartree contribution = 51.02471345 Ry
xc contribution = -76.57055492 Ry
ewald contribution = -336.87157459 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file Cs2Se.save
init_run : 5.35s CPU 5.45s WALL ( 1 calls)
electrons : 219.59s CPU 226.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.08s CPU 4.12s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 195.12s CPU 201.67s WALL ( 10 calls)
sum_band : 17.04s CPU 17.15s WALL ( 10 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls)
v_h : 0.01s CPU 0.01s WALL ( 11 calls)
v_xc : 0.11s CPU 0.11s WALL ( 11 calls)
newd : 7.78s CPU 7.78s WALL ( 11 calls)
mix_rho : 0.13s CPU 0.13s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.94s CPU 0.93s WALL ( 252 calls)
cegterg : 174.93s CPU 175.74s WALL ( 120 calls)
Called by sum_band:
sum_band:bec : 0.14s CPU 0.13s WALL ( 120 calls)
addusdens : 0.14s CPU 0.14s WALL ( 10 calls)
Called by *egterg:
h_psi : 129.11s CPU 129.83s WALL ( 668 calls)
s_psi : 7.43s CPU 7.46s WALL ( 668 calls)
g_psi : 0.20s CPU 0.21s WALL ( 536 calls)
cdiaghg : 20.77s CPU 20.81s WALL ( 656 calls)
cegterg:over : 7.93s CPU 7.98s WALL ( 536 calls)
cegterg:upda : 7.04s CPU 7.02s WALL ( 536 calls)
cegterg:last : 2.16s CPU 2.16s WALL ( 120 calls)
cdiaghg:chol : 0.99s CPU 0.93s WALL ( 656 calls)
cdiaghg:inve : 0.68s CPU 0.70s WALL ( 656 calls)
cdiaghg:para : 1.46s CPU 1.49s WALL ( 1312 calls)
Called by h_psi:
h_psi:vloc : 105.09s CPU 105.78s WALL ( 668 calls)
h_psi:vnl : 23.44s CPU 23.49s WALL ( 668 calls)
add_vuspsi : 13.14s CPU 13.10s WALL ( 668 calls)
General routines
calbec : 13.64s CPU 13.73s WALL ( 788 calls)
fft : 0.21s CPU 0.22s WALL ( 205 calls)
fftw : 113.70s CPU 114.66s WALL ( 192408 calls)
Parallel routines
fft_scatter : 75.87s CPU 76.68s WALL ( 192613 calls)
PWSCF : 3m55.91s CPU 4m 4.66s WALL
This run was terminated on: 14:47:32 31Jan2017
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JOB DONE.
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