Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:33:54
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 & OpenMP), running on 144 processor cores
Number of MPI processes: 72
Threads/MPI process: 2
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
file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group 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 46 25 6 3614 1419 200
Max 47 26 7 3623 1449 213
Sum 3353 1807 493 260549 103551 15093
bravais-lattice index = 14
lattice parameter (alat) = 12.4363 a.u.
unit-cell volume = 3700.1752 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 2
number of electrons = 112.00
number of Kohn-Sham states= 134
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 259.0000 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)= 12.436287 celldm(2)= 1.050904 celldm(3)= 1.830573
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 1.050904 0.000000 )
a(3) = ( 0.000000 0.000000 1.830573 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.951562 -0.000000 )
b(3) = ( 0.000000 0.000000 0.546277 )
PseudoPot. # 1 for As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
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 1209 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 Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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
As 5.00 74.92160 As( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
4 Sym. Ops. (no inversion) found ( 3 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9152864 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5254521 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9152864 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5254521 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
double point group D_2 (222)
there are 5 classes and 1 irreducible representations
the character table:
E -E C2 C2' C2''
-C2 -C2' -C2''
G_5 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]
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 0.1820924), wk = 0.0555556
k( 3) = ( 0.0000000 0.3171872 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3171872 0.1820924), wk = 0.1111111
k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 -0.0000000 0.1820924), wk = 0.1111111
k( 7) = ( 0.2500000 0.3171872 -0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.3171872 0.1820924), wk = 0.2222222
k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 0.0000000 0.1820924), wk = 0.0555556
k( 11) = ( -0.5000000 0.3171872 0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.3171872 0.1820924), 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: 260549 G-vectors FFT dimensions: ( 64, 72, 120)
Smooth grid: 103551 G-vectors FFT dimensions: ( 48, 50, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.75 Mb ( 366, 134)
NL pseudopotentials 1.07 Mb ( 183, 384)
Each V/rho on FFT grid 0.14 Mb ( 9216)
Each G-vector array 0.03 Mb ( 3623)
G-vector shells 0.01 Mb ( 1788)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.99 Mb ( 366, 536)
Each subspace H/S matrix 0.12 Mb ( 89, 89)
Each <psi_i|beta_j> matrix 1.57 Mb ( 384, 2, 134)
Arrays for rho mixing 1.12 Mb ( 9216, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 111.81539, renormalised to 112.00000
Starting wfc are 192 randomized atomic wfcs
total cpu time spent up to now is 7.6 secs
per-process dynamical memory: 9.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.83E-04, avg # of iterations = 2.2
total cpu time spent up to now is 29.2 secs
total energy = -637.42236267 Ry
Harris-Foulkes estimate = -637.85290287 Ry
estimated scf accuracy < 0.66051267 Ry
iteration # 2 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.90E-04, avg # of iterations = 5.0
total cpu time spent up to now is 44.9 secs
total energy = -637.53029711 Ry
Harris-Foulkes estimate = -637.78415032 Ry
estimated scf accuracy < 0.48683803 Ry
iteration # 3 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.35E-04, avg # of iterations = 2.6
total cpu time spent up to now is 56.5 secs
total energy = -637.65068842 Ry
Harris-Foulkes estimate = -637.65960202 Ry
estimated scf accuracy < 0.02243290 Ry
iteration # 4 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-05, avg # of iterations = 5.7
total cpu time spent up to now is 72.2 secs
total energy = -637.65571756 Ry
Harris-Foulkes estimate = -637.65595955 Ry
estimated scf accuracy < 0.00120339 Ry
iteration # 5 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 8.2
total cpu time spent up to now is 89.8 secs
total energy = -637.65593147 Ry
Harris-Foulkes estimate = -637.65598009 Ry
estimated scf accuracy < 0.00010912 Ry
iteration # 6 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.74E-08, avg # of iterations = 2.8
total cpu time spent up to now is 101.4 secs
total energy = -637.65596521 Ry
Harris-Foulkes estimate = -637.65596835 Ry
estimated scf accuracy < 0.00001700 Ry
iteration # 7 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-08, avg # of iterations = 2.3
total cpu time spent up to now is 111.9 secs
total energy = -637.65596988 Ry
Harris-Foulkes estimate = -637.65596956 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 8 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.75E-10, avg # of iterations = 3.1
total cpu time spent up to now is 125.1 secs
total energy = -637.65597008 Ry
Harris-Foulkes estimate = -637.65597003 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 9 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.61E-11, avg # of iterations = 3.0
total cpu time spent up to now is 138.6 secs
total energy = -637.65597010 Ry
Harris-Foulkes estimate = -637.65597010 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 35.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-11, avg # of iterations = 2.1
total cpu time spent up to now is 150.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12985 PWs) bands (ev):
-22.3471 -22.3471 -22.3421 -22.3421 -22.3182 -22.3182 -22.3180 -22.3180
-22.2569 -22.2569 -22.2449 -22.2449 -22.2445 -22.2445 -22.2376 -22.2376
-7.3836 -7.3836 -7.2352 -7.2352 -7.1783 -7.1783 -7.1547 -7.1547
-7.1249 -7.1249 -7.0820 -7.0820 -7.0428 -7.0428 -6.9023 -6.9023
-6.8656 -6.8656 -6.7140 -6.7140 -6.4240 -6.4240 -6.3952 -6.3952
-6.3515 -6.3515 -6.3197 -6.3197 -6.3077 -6.3077 -6.2690 -6.2690
-6.2264 -6.2264 -6.1770 -6.1770 -6.1150 -6.1150 -6.1054 -6.1054
-6.0644 -6.0644 -6.0366 -6.0366 -6.0310 -6.0310 -6.0135 -6.0135
-5.9914 -5.9914 -5.7408 -5.7408 -4.8778 -4.8778 -4.8626 -4.8626
-4.7527 -4.7527 -4.7294 -4.7294 -1.9995 -1.9995 -1.9622 -1.9622
1.3856 1.3856 1.3917 1.3917 2.2918 2.2918 2.5285 2.5285
2.7166 2.7166 2.7750 2.7750 2.8827 2.8827 2.9583 2.9583
3.7556 3.7556 3.8606 3.8606 4.4158 4.4158 4.5545 4.5545
4.6771 4.6771 4.7778 4.7778 5.2439 5.2439 5.2964 5.2964
5.9683 5.9683 6.6077 6.6077 6.9315 6.9315 6.9754 6.9754
7.0867 7.0867 7.1702 7.1702 7.2374 7.2374 8.2969 8.2969
8.3228 8.3228 8.5447 8.5447 8.5654 8.5654
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 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 0.1821 ( 12921 PWs) bands (ev):
-22.3459 -22.3459 -22.3434 -22.3434 -22.3181 -22.3181 -22.3180 -22.3180
-22.2548 -22.2548 -22.2499 -22.2499 -22.2407 -22.2407 -22.2383 -22.2383
-7.3526 -7.3459 -7.2801 -7.2713 -7.1770 -7.1691 -7.1590 -7.1411
-7.1266 -7.1150 -7.0970 -7.0969 -7.0290 -7.0232 -6.9813 -6.9728
-6.8028 -6.7769 -6.7438 -6.7233 -6.4216 -6.4127 -6.3959 -6.3647
-6.3485 -6.3473 -6.3262 -6.3247 -6.3090 -6.2942 -6.2909 -6.2546
-6.2387 -6.2073 -6.2052 -6.1795 -6.1335 -6.1219 -6.1029 -6.0954
-6.0819 -6.0646 -6.0571 -6.0376 -6.0268 -6.0193 -6.0130 -6.0085
-5.9278 -5.9185 -5.8073 -5.7939 -4.8739 -4.8701 -4.8661 -4.8617
-4.7535 -4.7416 -4.7377 -4.7266 -1.9906 -1.9905 -1.9721 -1.9719
1.3835 1.3862 1.3895 1.3924 2.3169 2.3476 2.4219 2.4605
2.7114 2.7141 2.7329 2.7417 2.9315 2.9677 2.9840 3.0007
3.7761 3.7836 3.8281 3.8354 4.4520 4.4592 4.5192 4.5290
4.7098 4.7114 4.7599 4.7600 5.2559 5.2576 5.2852 5.2854
6.1391 6.1437 6.4780 6.4874 6.6731 6.6886 6.7598 6.7878
7.0284 7.0354 7.1195 7.1318 7.6552 7.6676 8.1049 8.1103
8.5263 8.5278 8.5812 8.5919 8.6760 8.6964
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 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 0.3172-0.0000 ( 12978 PWs) bands (ev):
-22.3396 -22.3396 -22.3358 -22.3358 -22.3250 -22.3250 -22.3237 -22.3237
-22.2547 -22.2547 -22.2484 -22.2484 -22.2429 -22.2429 -22.2392 -22.2392
-7.4255 -7.4126 -7.3520 -7.3249 -7.1644 -7.1619 -7.1552 -7.1470
-7.1339 -7.1235 -7.0931 -7.0729 -7.0618 -7.0473 -7.0173 -6.9869
-6.7698 -6.7594 -6.7251 -6.7195 -6.4225 -6.4145 -6.3850 -6.3825
-6.3686 -6.3557 -6.3505 -6.3357 -6.2864 -6.2805 -6.2298 -6.2212
-6.1984 -6.1803 -6.1672 -6.1470 -6.1364 -6.1156 -6.1057 -6.1027
-6.0770 -6.0693 -6.0502 -6.0453 -6.0376 -6.0183 -6.0092 -6.0006
-5.8496 -5.8381 -5.7328 -5.7323 -4.8947 -4.8925 -4.8764 -4.8707
-4.7683 -4.7399 -4.7303 -4.7287 -2.0128 -2.0114 -1.9971 -1.9969
1.3761 1.3835 1.3923 1.3996 2.3734 2.3976 2.4020 2.4056
2.4463 2.4518 2.6511 2.6653 2.9383 2.9708 2.9931 2.9935
3.8390 3.8413 3.8834 3.8935 4.5317 4.5482 4.5850 4.6014
4.7629 4.7791 4.8383 4.8414 5.1879 5.1908 5.2020 5.2214
6.1775 6.2127 6.3380 6.3724 6.7563 6.7887 7.2240 7.2438
7.3196 7.3683 7.3733 7.4252 7.8126 7.8296 8.2631 8.2653
8.3221 8.3252 8.4569 8.4620 8.5601 8.5769
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 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 0.3172 0.1821 ( 12929 PWs) bands (ev):
-22.3386 -22.3386 -22.3368 -22.3368 -22.3246 -22.3246 -22.3240 -22.3240
-22.2533 -22.2533 -22.2504 -22.2504 -22.2415 -22.2415 -22.2398 -22.2398
-7.4027 -7.3958 -7.3655 -7.3526 -7.1618 -7.1616 -7.1567 -7.1478
-7.1252 -7.1169 -7.1053 -7.0923 -7.0394 -7.0372 -7.0256 -7.0022
-6.7606 -6.7461 -6.7360 -6.7274 -6.4160 -6.4061 -6.3913 -6.3848
-6.3746 -6.3669 -6.3494 -6.3401 -6.2714 -6.2651 -6.2314 -6.2240
-6.1903 -6.1778 -6.1631 -6.1538 -6.1471 -6.1280 -6.1033 -6.1015
-6.0873 -6.0857 -6.0622 -6.0512 -6.0191 -6.0170 -6.0029 -5.9974
-5.8140 -5.8057 -5.7568 -5.7509 -4.8906 -4.8881 -4.8798 -4.8759
-4.7601 -4.7439 -4.7348 -4.7319 -2.0094 -2.0083 -2.0016 -2.0010
1.3844 1.3883 1.3946 1.3982 2.2864 2.2965 2.3098 2.3261
2.5973 2.6111 2.6908 2.7021 2.9460 2.9652 2.9921 2.9967
3.8502 3.8539 3.8729 3.8816 4.5518 4.5659 4.5906 4.5984
4.7771 4.7856 4.8184 4.8203 5.1592 5.1656 5.1802 5.1947
6.2288 6.2430 6.3776 6.3951 6.7374 6.7669 7.0210 7.0624
7.3090 7.3215 7.3642 7.3891 8.0528 8.0720 8.2247 8.2345
8.3009 8.3073 8.3851 8.4056 8.6376 8.6424
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 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 = 0.2500-0.0000-0.0000 ( 12957 PWs) bands (ev):
-22.3427 -22.3427 -22.3386 -22.3386 -22.3217 -22.3217 -22.3211 -22.3211
-22.2554 -22.2554 -22.2470 -22.2470 -22.2438 -22.2438 -22.2388 -22.2388
-7.3941 -7.3673 -7.2222 -7.2062 -7.2057 -7.1886 -7.1572 -7.1513
-7.1328 -7.1136 -7.1051 -7.0767 -7.0616 -7.0384 -7.0046 -6.9921
-6.7862 -6.7492 -6.6824 -6.6669 -6.4936 -6.4429 -6.4351 -6.4089
-6.3913 -6.3754 -6.3223 -6.3103 -6.3061 -6.2814 -6.2736 -6.2611
-6.2568 -6.2421 -6.2279 -6.2188 -6.1423 -6.1354 -6.0828 -6.0824
-6.0788 -6.0459 -6.0409 -6.0356 -6.0211 -6.0136 -6.0048 -5.9929
-5.8738 -5.8642 -5.7665 -5.7199 -5.4126 -5.4051 -5.3367 -5.3330
-4.0396 -4.0309 -3.9638 -3.9452 -2.3284 -2.3216 -2.2772 -2.2722
1.6404 1.6747 1.6971 1.7223 2.1557 2.2027 2.5273 2.5863
2.7440 2.7950 2.8077 2.8318 2.9081 2.9553 2.9953 3.0534
3.5857 3.6305 3.9557 3.9967 4.0378 4.0902 4.1635 4.1836
4.4759 4.5957 4.8203 4.8525 4.8964 4.9336 4.9823 5.0995
6.5822 6.5908 6.8234 6.8333 6.9879 7.0027 7.0795 7.0986
7.1858 7.2266 7.3940 7.4175 7.4331 7.4453 8.1956 8.2010
8.2227 8.2396 8.3363 8.3582 8.4041 8.4197
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 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 = 0.2500-0.0000 0.1821 ( 12935 PWs) bands (ev):
-22.3417 -22.3417 -22.3397 -22.3397 -22.3215 -22.3215 -22.3213 -22.3213
-22.2538 -22.2538 -22.2500 -22.2500 -22.2416 -22.2416 -22.2395 -22.2395
-7.3592 -7.3327 -7.2773 -7.2573 -7.1800 -7.1695 -7.1583 -7.1532
-7.1301 -7.1185 -7.1064 -7.0823 -7.0609 -7.0372 -7.0257 -7.0148
-6.7551 -6.7161 -6.7035 -6.6731 -6.4870 -6.4632 -6.4075 -6.4025
-6.3972 -6.3739 -6.3354 -6.3139 -6.3008 -6.2869 -6.2785 -6.2630
-6.2476 -6.2317 -6.2258 -6.2239 -6.1411 -6.1199 -6.0980 -6.0783
-6.0753 -6.0578 -6.0395 -6.0312 -6.0199 -6.0162 -5.9914 -5.9851
-5.8594 -5.8391 -5.7983 -5.7602 -5.3937 -5.3859 -5.3518 -5.3458
-4.0208 -4.0097 -3.9829 -3.9668 -2.3162 -2.3096 -2.2905 -2.2849
1.6509 1.6680 1.7051 1.7176 2.2233 2.2703 2.3970 2.4469
2.7782 2.8185 2.8233 2.8467 2.9294 2.9642 2.9845 3.0225
3.6888 3.7593 3.8878 3.9859 4.0336 4.0604 4.1208 4.1389
4.5747 4.7042 4.7655 4.8542 4.8848 4.9145 4.9567 4.9907
6.7146 6.7232 6.7749 6.8033 6.8160 6.8553 7.0045 7.0100
7.1920 7.2260 7.2576 7.3004 7.7052 7.7262 8.0428 8.0614
8.2739 8.2901 8.3717 8.3806 8.5580 8.5708
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 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 = 0.2500 0.3172-0.0000 ( 12950 PWs) bands (ev):
-22.3367 -22.3367 -22.3337 -22.3337 -22.3260 -22.3260 -22.3249 -22.3249
-22.2536 -22.2536 -22.2478 -22.2478 -22.2451 -22.2451 -22.2411 -22.2411
-7.4166 -7.3915 -7.3262 -7.2978 -7.1896 -7.1811 -7.1608 -7.1577
-7.1415 -7.1337 -7.1002 -7.0893 -7.0700 -7.0572 -7.0430 -7.0163
-6.7552 -6.7110 -6.6990 -6.6752 -6.4862 -6.4724 -6.4279 -6.4088
-6.3836 -6.3505 -6.3398 -6.3244 -6.3022 -6.2900 -6.2596 -6.2313
-6.2177 -6.2029 -6.1788 -6.1590 -6.1346 -6.1128 -6.0969 -6.0896
-6.0835 -6.0553 -6.0507 -6.0332 -6.0177 -6.0071 -5.9956 -5.9927
-5.7982 -5.7717 -5.7430 -5.6923 -5.3646 -5.3638 -5.3336 -5.3227
-4.0383 -4.0297 -4.0036 -3.9876 -2.3368 -2.3304 -2.3139 -2.3088
1.6239 1.6648 1.6698 1.7151 2.1952 2.2342 2.2899 2.3363
2.7110 2.7576 2.7868 2.8114 2.8732 2.9101 2.9172 2.9656
3.8227 3.9017 3.9711 3.9938 4.0763 4.1259 4.2216 4.2579
4.7131 4.7772 4.8129 4.8358 4.8553 4.9201 5.0441 5.1853
6.6050 6.6299 6.7877 6.7976 6.9116 6.9276 6.9911 7.0260
7.3112 7.3572 7.4204 7.4660 7.7319 7.7422 8.0749 8.0900
8.2139 8.2394 8.2504 8.2641 8.4196 8.4312
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 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 = 0.2500 0.3172 0.1821 ( 12927 PWs) bands (ev):
-22.3360 -22.3360 -22.3345 -22.3345 -22.3257 -22.3257 -22.3252 -22.3252
-22.2525 -22.2525 -22.2499 -22.2499 -22.2435 -22.2435 -22.2417 -22.2417
-7.3937 -7.3681 -7.3464 -7.3192 -7.1903 -7.1779 -7.1682 -7.1591
-7.1348 -7.1258 -7.1173 -7.0933 -7.0706 -7.0570 -7.0391 -7.0258
-6.7394 -6.7149 -6.6969 -6.6822 -6.4876 -6.4792 -6.4188 -6.4119
-6.3784 -6.3632 -6.3320 -6.3232 -6.2936 -6.2842 -6.2682 -6.2607
-6.1960 -6.1876 -6.1759 -6.1623 -6.1302 -6.1220 -6.0997 -6.0885
-6.0754 -6.0638 -6.0483 -6.0404 -6.0138 -6.0043 -5.9984 -5.9939
-5.7843 -5.7605 -5.7456 -5.7104 -5.3592 -5.3569 -5.3357 -5.3288
-4.0309 -4.0205 -4.0135 -3.9993 -2.3319 -2.3257 -2.3204 -2.3149
1.6454 1.6662 1.6945 1.7176 2.1892 2.2295 2.2369 2.2809
2.7386 2.7742 2.7868 2.8148 2.8939 2.9146 2.9404 2.9675
3.8789 3.9598 3.9765 4.0188 4.0578 4.0869 4.1442 4.1721
4.7392 4.7690 4.8294 4.8479 4.8789 4.9864 4.9912 5.1217
6.6638 6.6839 6.7877 6.8055 6.8530 6.8657 6.9179 6.9412
7.3683 7.4076 7.4358 7.4808 7.8849 7.8976 8.0443 8.0604
8.1670 8.1761 8.2590 8.2803 8.4031 8.4135
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 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 =-0.5000 0.0000 0.0000 ( 12968 PWs) bands (ev):
-22.3337 -22.3337 -22.3337 -22.3337 -22.3278 -22.3278 -22.3278 -22.3278
-22.2514 -22.2514 -22.2514 -22.2514 -22.2416 -22.2416 -22.2416 -22.2416
-7.3233 -7.3233 -7.2933 -7.2933 -7.1702 -7.1702 -7.1654 -7.1654
-7.1127 -7.1127 -7.1024 -7.1024 -7.0706 -7.0706 -7.0583 -7.0583
-6.6478 -6.6478 -6.5706 -6.5706 -6.5389 -6.5389 -6.5292 -6.5292
-6.3851 -6.3851 -6.3654 -6.3654 -6.2874 -6.2874 -6.2697 -6.2697
-6.2482 -6.2482 -6.2391 -6.2391 -6.1182 -6.1182 -6.1013 -6.1013
-6.0479 -6.0479 -6.0398 -6.0398 -5.9971 -5.9971 -5.9885 -5.9885
-5.7247 -5.7247 -5.6799 -5.6799 -5.6542 -5.6542 -5.6331 -5.6331
-3.1126 -3.1126 -3.1123 -3.1123 -3.0467 -3.0467 -3.0425 -3.0425
2.2639 2.2639 2.3377 2.3377 2.3691 2.3691 2.4553 2.4553
2.4722 2.4722 2.5361 2.5361 2.6864 2.6864 2.7567 2.7567
3.8649 3.8649 3.9546 3.9546 4.1785 4.1785 4.2647 4.2647
4.3434 4.3434 4.4334 4.4334 4.6014 4.6014 4.7234 4.7234
7.0034 7.0034 7.0210 7.0210 7.1854 7.1854 7.2032 7.2032
7.5244 7.5244 7.5261 7.5261 7.8084 7.8084 7.8194 7.8194
8.1982 8.1982 8.2022 8.2022 8.3029 8.3030
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 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 =-0.5000 0.0000 0.1821 ( 12974 PWs) bands (ev):
-22.3336 -22.3336 -22.3336 -22.3336 -22.3279 -22.3279 -22.3279 -22.3279
-22.2513 -22.2513 -22.2513 -22.2513 -22.2417 -22.2417 -22.2417 -22.2417
-7.3005 -7.3005 -7.2805 -7.2805 -7.1919 -7.1919 -7.1784 -7.1784
-7.1130 -7.1130 -7.0973 -7.0973 -7.0800 -7.0800 -7.0681 -7.0681
-6.6309 -6.6309 -6.5929 -6.5929 -6.5432 -6.5432 -6.5183 -6.5183
-6.3857 -6.3857 -6.3674 -6.3674 -6.2953 -6.2953 -6.2848 -6.2848
-6.2242 -6.2242 -6.2185 -6.2185 -6.1017 -6.1017 -6.0859 -6.0859
-6.0616 -6.0616 -6.0435 -6.0435 -6.0067 -6.0067 -5.9941 -5.9941
-5.7111 -5.7111 -5.6837 -5.6837 -5.6588 -5.6588 -5.6435 -5.6435
-3.1157 -3.1157 -3.1114 -3.1114 -3.0473 -3.0473 -3.0427 -3.0427
2.3113 2.3113 2.3557 2.3557 2.3973 2.3973 2.4460 2.4460
2.4916 2.4916 2.5473 2.5473 2.6096 2.6096 2.6707 2.6707
3.9988 3.9988 4.0825 4.0825 4.1894 4.1894 4.2503 4.2503
4.3259 4.3259 4.3684 4.3684 4.5324 4.5324 4.5974 4.5974
7.0310 7.0310 7.0431 7.0431 7.2451 7.2451 7.2591 7.2591
7.5242 7.5242 7.5336 7.5336 7.7083 7.7083 7.7263 7.7263
8.1693 8.1693 8.1939 8.1940 8.4346 8.4348
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 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 =-0.5000 0.3172 0.0000 ( 12916 PWs) bands (ev):
-22.3312 -22.3312 -22.3312 -22.3312 -22.3281 -22.3281 -22.3281 -22.3281
-22.2500 -22.2500 -22.2500 -22.2500 -22.2450 -22.2450 -22.2450 -22.2450
-7.3317 -7.3317 -7.3043 -7.3043 -7.2391 -7.2391 -7.2077 -7.2077
-7.1224 -7.1224 -7.1145 -7.1145 -7.0712 -7.0712 -7.0620 -7.0620
-6.6483 -6.6483 -6.6133 -6.6133 -6.5556 -6.5556 -6.5342 -6.5342
-6.3640 -6.3640 -6.3422 -6.3422 -6.2670 -6.2670 -6.2516 -6.2516
-6.2177 -6.2177 -6.1978 -6.1978 -6.1072 -6.1072 -6.0955 -6.0955
-6.0559 -6.0559 -6.0376 -6.0376 -6.0015 -6.0015 -5.9912 -5.9912
-5.6892 -5.6892 -5.6535 -5.6535 -5.5983 -5.5983 -5.5666 -5.5666
-3.1206 -3.1206 -3.1185 -3.1185 -3.0849 -3.0849 -3.0779 -3.0779
2.2443 2.2443 2.2561 2.2561 2.3466 2.3466 2.3915 2.3915
2.5061 2.5061 2.5149 2.5149 2.5584 2.5584 2.5893 2.5893
4.1548 4.1548 4.2007 4.2007 4.2350 4.2350 4.2783 4.2783
4.3933 4.3933 4.4466 4.4466 4.6801 4.6801 4.8012 4.8012
6.9069 6.9069 6.9302 6.9302 7.0900 7.0900 7.1164 7.1164
7.4919 7.4919 7.5030 7.5030 7.7084 7.7084 7.7254 7.7255
8.0810 8.0810 8.0911 8.0911 8.3304 8.3304
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 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 =-0.5000 0.3172 0.1821 ( 12928 PWs) bands (ev):
-22.3311 -22.3311 -22.3311 -22.3311 -22.3282 -22.3282 -22.3282 -22.3282
-22.2499 -22.2499 -22.2499 -22.2499 -22.2451 -22.2451 -22.2451 -22.2451
-7.3157 -7.3157 -7.2850 -7.2850 -7.2506 -7.2506 -7.2245 -7.2245
-7.1283 -7.1283 -7.1098 -7.1098 -7.0794 -7.0794 -7.0696 -7.0696
-6.6457 -6.6457 -6.6133 -6.6133 -6.5615 -6.5615 -6.5205 -6.5205
-6.3637 -6.3637 -6.3522 -6.3522 -6.2801 -6.2801 -6.2712 -6.2712
-6.1984 -6.1984 -6.1810 -6.1810 -6.1026 -6.1026 -6.0842 -6.0842
-6.0539 -6.0539 -6.0331 -6.0331 -6.0082 -6.0082 -5.9963 -5.9963
-5.6756 -5.6756 -5.6456 -5.6456 -5.6077 -5.6077 -5.5822 -5.5822
-3.1188 -3.1188 -3.1164 -3.1164 -3.0872 -3.0872 -3.0830 -3.0830
2.2855 2.2855 2.3116 2.3116 2.3544 2.3544 2.4180 2.4180
2.4531 2.4531 2.4909 2.4909 2.5300 2.5300 2.5589 2.5589
4.1565 4.1565 4.1949 4.1949 4.2353 4.2353 4.2663 4.2663
4.4465 4.4465 4.5307 4.5307 4.6125 4.6125 4.7189 4.7189
6.9430 6.9430 6.9637 6.9637 7.0324 7.0324 7.0550 7.0550
7.5983 7.5983 7.6100 7.6100 7.7138 7.7138 7.7199 7.7199
8.1013 8.1013 8.1106 8.1106 8.2615 8.2616
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 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 5.6867 ev
! total energy = -637.65597011 Ry
Harris-Foulkes estimate = -637.65597011 Ry
estimated scf accuracy < 5.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -101.57117232 Ry
hartree contribution = 89.01018865 Ry
xc contribution = -247.01573577 Ry
ewald contribution = -378.07925066 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 10 iterations
Writing output data file RbAs.save
init_run : 9.71s CPU 5.94s WALL ( 1 calls)
electrons : 203.46s CPU 142.76s WALL ( 1 calls)
Called by init_run:
wfcinit : 8.12s CPU 4.99s WALL ( 1 calls)
potinit : 0.23s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 162.12s CPU 120.96s WALL ( 11 calls)
sum_band : 35.77s CPU 18.70s WALL ( 11 calls)
v_of_rho : 0.28s CPU 0.15s WALL ( 11 calls)
v_h : 0.02s CPU 0.01s WALL ( 11 calls)
v_xc : 0.26s CPU 0.14s WALL ( 11 calls)
newd : 5.29s CPU 2.93s WALL ( 11 calls)
mix_rho : 0.21s CPU 0.11s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.38s CPU 0.17s WALL ( 276 calls)
cegterg : 157.34s CPU 118.48s WALL ( 132 calls)
Called by sum_band:
sum_band:bec : 4.67s CPU 2.35s WALL ( 132 calls)
addusdens : 1.49s CPU 0.98s WALL ( 11 calls)
Called by *egterg:
h_psi : 104.70s CPU 69.81s WALL ( 637 calls)
s_psi : 13.30s CPU 10.30s WALL ( 637 calls)
g_psi : 0.08s CPU 0.07s WALL ( 493 calls)
cdiaghg : 33.35s CPU 31.80s WALL ( 613 calls)
cegterg:over : 4.27s CPU 4.21s WALL ( 493 calls)
cegterg:upda : 3.29s CPU 2.68s WALL ( 493 calls)
cegterg:last : 1.00s CPU 1.01s WALL ( 132 calls)
cdiaghg:chol : 1.21s CPU 1.13s WALL ( 613 calls)
cdiaghg:inve : 0.90s CPU 0.89s WALL ( 613 calls)
cdiaghg:para : 2.16s CPU 2.02s WALL ( 1226 calls)
Called by h_psi:
h_psi:vloc : 89.52s CPU 58.99s WALL ( 637 calls)
h_psi:vnl : 15.04s CPU 10.72s WALL ( 637 calls)
add_vuspsi : 7.71s CPU 5.47s WALL ( 637 calls)
General routines
calbec : 11.64s CPU 7.44s WALL ( 769 calls)
fft : 1.03s CPU 0.55s WALL ( 335 calls)
ffts : 0.13s CPU 0.08s WALL ( 88 calls)
fftw : 109.65s CPU 69.01s WALL ( 224368 calls)
interpolate : 0.33s CPU 0.19s WALL ( 88 calls)
Parallel routines
fft_scatter : 81.48s CPU 53.91s WALL ( 224791 calls)
PWSCF : 3m41.34s CPU 2m39.06s WALL
This run was terminated on: 17:36:33 20Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=