Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 0
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
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:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 17 10 3 377 165 29
Max 18 11 5 384 181 32
Sum 847 511 163 18279 8287 1447
Message from routine sym_rho_init:
likely internal error: no G-vectors found
bravais-lattice index = 14
lattice parameter (alat) = 6.1737 a.u.
unit-cell volume = 183.5135 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 16.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 327.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.173735 celldm(2)= 1.000000 celldm(3)= 0.900520
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 0.900520 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.110469 )
PseudoPot. # 1 for Hf read from file:
/home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: fb4a78a955dff820df95c575f14a6778
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1271 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. # 2 for C read from file:
/home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 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
atomic species valence mass pseudopotential
Hf 12.00 178.49000 Hf( 1.00)
C 4.00 12.01070 C( 1.00)
12 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,1,0]
cryst. s( 2) = ( -1 0 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [2,1,0]
cryst. s( 6) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3h (-62m)
there are 9 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
-3C2' -s_h' -3s_v
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
3C2'-3C2' 2 -6 -5 -2 5 6
2C3 3 4
3s_v-3s_v 7 -7
3s_v-3s_v 8 -8 11 -12 -11 12
2S3 9 10
-E -1
-2C3 -3 -4
-2S3 -9 -10
Cartesian axes
number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717
k( 2) = ( 0.0000000 0.0000000 0.1233855), wk = 0.0027435
k( 3) = ( 0.0000000 0.0000000 0.2467709), wk = 0.0027435
k( 4) = ( 0.0000000 0.0000000 0.3701564), wk = 0.0027435
k( 5) = ( 0.0000000 0.0000000 0.4935418), wk = 0.0027435
k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0082305
k( 7) = ( 0.0000000 0.1283001 0.1233855), wk = 0.0164609
k( 8) = ( 0.0000000 0.1283001 0.2467709), wk = 0.0164609
k( 9) = ( 0.0000000 0.1283001 0.3701564), wk = 0.0164609
k( 10) = ( 0.0000000 0.1283001 0.4935418), wk = 0.0164609
k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0082305
k( 12) = ( 0.0000000 0.2566001 0.1233855), wk = 0.0164609
k( 13) = ( 0.0000000 0.2566001 0.2467709), wk = 0.0164609
k( 14) = ( 0.0000000 0.2566001 0.3701564), wk = 0.0164609
k( 15) = ( 0.0000000 0.2566001 0.4935418), wk = 0.0164609
k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305
k( 17) = ( 0.0000000 0.3849002 0.1233855), wk = 0.0164609
k( 18) = ( 0.0000000 0.3849002 0.2467709), wk = 0.0164609
k( 19) = ( 0.0000000 0.3849002 0.3701564), wk = 0.0164609
k( 20) = ( 0.0000000 0.3849002 0.4935418), wk = 0.0164609
k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0082305
k( 22) = ( 0.0000000 0.5132002 0.1233855), wk = 0.0164609
k( 23) = ( 0.0000000 0.5132002 0.2467709), wk = 0.0164609
k( 24) = ( 0.0000000 0.5132002 0.3701564), wk = 0.0164609
k( 25) = ( 0.0000000 0.5132002 0.4935418), wk = 0.0164609
k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305
k( 27) = ( 0.1111111 0.1924501 0.1233855), wk = 0.0164609
k( 28) = ( 0.1111111 0.1924501 0.2467709), wk = 0.0164609
k( 29) = ( 0.1111111 0.1924501 0.3701564), wk = 0.0164609
k( 30) = ( 0.1111111 0.1924501 0.4935418), wk = 0.0164609
k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0164609
k( 32) = ( 0.1111111 0.3207501 0.1233855), wk = 0.0329218
k( 33) = ( 0.1111111 0.3207501 0.2467709), wk = 0.0329218
k( 34) = ( 0.1111111 0.3207501 0.3701564), wk = 0.0329218
k( 35) = ( 0.1111111 0.3207501 0.4935418), wk = 0.0329218
k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0164609
k( 37) = ( 0.1111111 0.4490502 0.1233855), wk = 0.0329218
k( 38) = ( 0.1111111 0.4490502 0.2467709), wk = 0.0329218
k( 39) = ( 0.1111111 0.4490502 0.3701564), wk = 0.0329218
k( 40) = ( 0.1111111 0.4490502 0.4935418), wk = 0.0329218
k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0082305
k( 42) = ( 0.1111111 0.5773503 0.1233855), wk = 0.0164609
k( 43) = ( 0.1111111 0.5773503 0.2467709), wk = 0.0164609
k( 44) = ( 0.1111111 0.5773503 0.3701564), wk = 0.0164609
k( 45) = ( 0.1111111 0.5773503 0.4935418), wk = 0.0164609
k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305
k( 47) = ( 0.2222222 0.3849002 0.1233855), wk = 0.0164609
k( 48) = ( 0.2222222 0.3849002 0.2467709), wk = 0.0164609
k( 49) = ( 0.2222222 0.3849002 0.3701564), wk = 0.0164609
k( 50) = ( 0.2222222 0.3849002 0.4935418), wk = 0.0164609
k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0164609
k( 52) = ( 0.2222222 0.5132002 0.1233855), wk = 0.0329218
k( 53) = ( 0.2222222 0.5132002 0.2467709), wk = 0.0329218
k( 54) = ( 0.2222222 0.5132002 0.3701564), wk = 0.0329218
k( 55) = ( 0.2222222 0.5132002 0.4935418), wk = 0.0329218
k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0027435
k( 57) = ( 0.3333333 0.5773503 0.1233855), wk = 0.0054870
k( 58) = ( 0.3333333 0.5773503 0.2467709), wk = 0.0054870
k( 59) = ( 0.3333333 0.5773503 0.3701564), wk = 0.0054870
k( 60) = ( 0.3333333 0.5773503 0.4935418), wk = 0.0054870
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013717
k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0027435
k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0027435
k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027435
k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0027435
k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0082305
k( 7) = ( 0.0000000 0.1111111 0.1111111), wk = 0.0164609
k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0164609
k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0164609
k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0164609
k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305
k( 12) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0164609
k( 13) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0164609
k( 14) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0164609
k( 15) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0164609
k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0082305
k( 17) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0164609
k( 18) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0164609
k( 19) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0164609
k( 20) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0164609
k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305
k( 22) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0164609
k( 23) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0164609
k( 24) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0164609
k( 25) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0164609
k( 26) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0082305
k( 27) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0164609
k( 28) = ( 0.1111111 0.1111111 0.2222222), wk = 0.0164609
k( 29) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0164609
k( 30) = ( 0.1111111 0.1111111 0.4444444), wk = 0.0164609
k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0164609
k( 32) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0329218
k( 33) = ( 0.1111111 0.2222222 0.2222222), wk = 0.0329218
k( 34) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0329218
k( 35) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0329218
k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609
k( 37) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0329218
k( 38) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0329218
k( 39) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0329218
k( 40) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0329218
k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0082305
k( 42) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609
k( 43) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609
k( 44) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609
k( 45) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609
k( 46) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0082305
k( 47) = ( 0.2222222 0.2222222 0.1111111), wk = 0.0164609
k( 48) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0164609
k( 49) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0164609
k( 50) = ( 0.2222222 0.2222222 0.4444444), wk = 0.0164609
k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0164609
k( 52) = ( 0.2222222 0.3333333 0.1111111), wk = 0.0329218
k( 53) = ( 0.2222222 0.3333333 0.2222222), wk = 0.0329218
k( 54) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0329218
k( 55) = ( 0.2222222 0.3333333 0.4444444), wk = 0.0329218
k( 56) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027435
k( 57) = ( 0.3333333 0.3333333 0.1111111), wk = 0.0054870
k( 58) = ( 0.3333333 0.3333333 0.2222222), wk = 0.0054870
k( 59) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0054870
k( 60) = ( 0.3333333 0.3333333 0.4444444), wk = 0.0054870
Dense grid: 18279 G-vectors FFT dimensions: ( 36, 36, 36)
Smooth grid: 8287 G-vectors FFT dimensions: ( 27, 27, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 48, 24)
NL pseudopotentials 0.02 Mb ( 24, 48)
Each V/rho on FFT grid 0.02 Mb ( 1296)
Each G-vector array 0.00 Mb ( 384)
G-vector shells 0.00 Mb ( 190)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.07 Mb ( 48, 96)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.04 Mb ( 48, 2, 24)
Arrays for rho mixing 0.16 Mb ( 1296, 8)
Initial potential from superposition of free atoms
starting charge 15.99815, renormalised to 16.00000
Starting wfc are 28 randomized atomic wfcs
total cpu time spent up to now is 53.0 secs
per-process dynamical memory: 24.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 59.2 secs
total energy = -137.47514637 Ry
Harris-Foulkes estimate = -137.80345266 Ry
estimated scf accuracy < 0.78120733 Ry
iteration # 2 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.88E-03, avg # of iterations = 2.2
total cpu time spent up to now is 62.1 secs
total energy = -137.62035315 Ry
Harris-Foulkes estimate = -137.62593732 Ry
estimated scf accuracy < 0.02388503 Ry
iteration # 3 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-04, avg # of iterations = 3.0
total cpu time spent up to now is 65.1 secs
total energy = -137.62185083 Ry
Harris-Foulkes estimate = -137.62356153 Ry
estimated scf accuracy < 0.00677642 Ry
iteration # 4 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.24E-05, avg # of iterations = 2.2
total cpu time spent up to now is 67.4 secs
total energy = -137.62229904 Ry
Harris-Foulkes estimate = -137.62237974 Ry
estimated scf accuracy < 0.00036225 Ry
iteration # 5 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.26E-06, avg # of iterations = 4.3
total cpu time spent up to now is 70.8 secs
total energy = -137.62235748 Ry
Harris-Foulkes estimate = -137.62237155 Ry
estimated scf accuracy < 0.00005414 Ry
iteration # 6 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.38E-07, avg # of iterations = 1.9
total cpu time spent up to now is 73.1 secs
total energy = -137.62236264 Ry
Harris-Foulkes estimate = -137.62236297 Ry
estimated scf accuracy < 0.00000460 Ry
iteration # 7 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.87E-08, avg # of iterations = 3.0
total cpu time spent up to now is 75.9 secs
total energy = -137.62236367 Ry
Harris-Foulkes estimate = -137.62236410 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 8 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.66E-09, avg # of iterations = 2.2
total cpu time spent up to now is 78.8 secs
total energy = -137.62236391 Ry
Harris-Foulkes estimate = -137.62236390 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 9 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.77E-10, avg # of iterations = 2.4
total cpu time spent up to now is 81.4 secs
total energy = -137.62236393 Ry
Harris-Foulkes estimate = -137.62236394 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 10 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.31E-10, avg # of iterations = 2.6
total cpu time spent up to now is 84.0 secs
total energy = -137.62236395 Ry
Harris-Foulkes estimate = -137.62236395 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.13E-10, avg # of iterations = 1.4
total cpu time spent up to now is 86.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1021 PWs) bands (ev):
-47.1704 -47.1704 -21.3284 -21.3284 -13.6258 -13.6258 -13.3582 -13.3582
2.2946 2.2946 12.4585 12.4585 12.5838 12.5838 12.9566 12.9566
15.5306 15.5306 18.5525 18.5525 19.9426 19.9426 20.1213 20.1213
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1234 ( 1015 PWs) bands (ev):
-47.1641 -47.1641 -21.3450 -21.3450 -13.6126 -13.6126 -13.4492 -13.4492
2.5533 2.5533 12.5630 12.6001 12.6001 12.6084 12.7134 12.7134
15.6653 15.6653 18.5182 18.6005 18.6005 18.8735 18.8735 18.8972
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2468 ( 1032 PWs) bands (ev):
-47.1484 -47.1484 -21.3893 -21.3893 -13.6690 -13.6690 -13.5796 -13.5796
3.2691 3.2691 11.3834 11.3834 12.8807 12.9812 13.0249 13.0249
16.6898 16.6898 17.0437 17.2727 17.2727 17.4287 19.5860 19.5860
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3702 ( 1038 PWs) bands (ev):
-47.1303 -47.1303 -21.4415 -21.4415 -13.9003 -13.9003 -13.5416 -13.5416
4.2951 4.2951 9.7653 9.7653 13.2795 13.3757 13.3757 13.4284
16.0847 16.4337 16.4337 16.4659 18.5256 18.5256 20.0990 20.2273
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4935 ( 1038 PWs) bands (ev):
-47.1185 -47.1185 -21.4768 -21.4768 -14.0417 -14.0417 -13.5165 -13.5165
5.3321 5.3321 8.3803 8.3803 13.5394 13.5394 13.5606 13.6446
15.8577 16.0497 16.3220 16.3220 19.1964 19.1964 19.3008 19.4251
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.0000 ( 1018 PWs) bands (ev):
-47.1670 -47.1670 -21.3425 -21.3425 -13.6778 -13.6778 -13.3672 -13.3672
2.5333 2.5333 11.9166 11.9166 12.7108 12.7108 13.1492 13.1492
15.1907 15.1907 19.3800 19.3800 19.8763 19.8763 20.0236 20.0236
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.1234 ( 1023 PWs) bands (ev):
-47.1608 -47.1608 -21.3590 -21.3589 -13.6649 -13.6649 -13.4566 -13.4563
2.7758 2.7807 12.0427 12.0852 12.7436 12.7458 12.8200 12.8371
15.2376 15.2672 18.4743 18.5766 18.7738 18.9306 19.8228 19.8467
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.2468 ( 1032 PWs) bands (ev):
-47.1450 -47.1450 -21.4019 -21.4018 -13.6836 -13.6828 -13.6203 -13.6201
3.4469 3.4555 11.4572 11.4596 12.4503 12.5291 13.0310 13.0694
15.7695 15.8835 17.1602 17.3090 18.0341 18.0768 20.4972 20.5068
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.3702 ( 1034 PWs) bands (ev):
-47.1270 -47.1270 -21.4527 -21.4527 -13.9056 -13.9052 -13.5866 -13.5866
4.3915 4.4014 9.8895 9.8942 12.9312 13.0315 13.2336 13.2877
15.6740 15.8907 16.4925 16.6100 18.9151 19.0213 20.1994 20.2096
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.4935 ( 1030 PWs) bands (ev):
-47.1151 -47.1151 -21.4870 -21.4870 -14.0448 -14.0446 -13.5607 -13.5607
5.2978 5.3036 8.6354 8.6394 13.2659 13.2821 13.3205 13.3873
15.4900 15.6132 16.4558 16.4995 19.1299 19.2087 19.7806 19.8361
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.0000 ( 1032 PWs) bands (ev):
-47.1583 -47.1583 -21.3789 -21.3789 -13.8124 -13.8124 -13.3828 -13.3828
3.1720 3.1720 10.8373 10.8373 13.1836 13.1836 13.4850 13.4850
14.5172 14.5172 19.0384 19.0384 19.7539 19.7539 20.1686 20.1686
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.1234 ( 1026 PWs) bands (ev):
-47.1521 -47.1521 -21.3941 -21.3939 -13.8001 -13.7997 -13.4673 -13.4665
3.3651 3.3859 10.9516 11.0109 13.0426 13.0604 13.1998 13.2297
14.4875 14.5582 18.4198 18.5357 19.0876 19.1167 20.6968 20.8447
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.2468 ( 1029 PWs) bands (ev):
-47.1365 -47.1364 -21.4341 -21.4338 -13.7894 -13.7874 -13.6496 -13.6495
3.9001 3.9351 11.1055 11.1164 12.0179 12.1684 13.1197 13.1543
14.9499 15.1139 17.4525 17.5761 18.6864 18.7942 21.0836 21.0857
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.3702 ( 1032 PWs) bands (ev):
-47.1185 -47.1185 -21.4817 -21.4814 -13.9304 -13.9282 -13.6864 -13.6858
4.6065 4.6427 10.1530 10.1631 12.1849 12.3887 12.9191 12.9500
15.0343 15.2578 17.1783 17.2738 19.0951 19.3918 20.6334 20.8927
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.4935 ( 1030 PWs) bands (ev):
-47.1068 -47.1068 -21.5139 -21.5138 -14.0588 -14.0581 -13.6638 -13.6637
5.1947 5.2120 9.2906 9.2920 12.6511 12.7175 12.7418 12.7958
14.7985 14.9202 17.3325 17.3714 19.2815 19.3924 20.9798 20.9914
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 1032 PWs) bands (ev):
-47.1485 -47.1485 -21.4203 -21.4203 -13.9629 -13.9629 -13.3947 -13.3947
3.9874 3.9874 9.8856 9.8856 13.5017 13.5017 13.7859 13.7859
13.9421 13.9421 18.8374 18.8374 19.5257 19.5257 20.0885 20.0885
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
0.4725 0.4725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.1234 ( 1029 PWs) bands (ev):
-47.1423 -47.1423 -21.4344 -21.4341 -13.9508 -13.9498 -13.4748 -13.4736
4.1006 4.1505 9.9615 10.0538 13.0341 13.1111 13.5704 13.6059
14.1254 14.2542 18.6817 18.7598 19.1685 19.1745 20.9015 20.9466
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.2468 ( 1029 PWs) bands (ev):
-47.1267 -47.1267 -21.4712 -21.4707 -13.9326 -13.9298 -13.6531 -13.6527
4.4270 4.5042 10.1770 10.2309 12.1803 12.4422 13.1096 13.1320
14.6558 14.9129 18.2881 18.3655 18.9508 19.1353 20.9894 21.1797
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.3702 ( 1031 PWs) bands (ev):
-47.1089 -47.1089 -21.5152 -21.5147 -13.9916 -13.9875 -13.7607 -13.7593
4.8052 4.8732 10.0846 10.1577 11.8237 12.2395 12.5638 12.5781
14.8718 15.1870 18.4077 18.4656 19.2045 19.4920 21.2326 21.6044
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.4935 ( 1033 PWs) bands (ev):
-47.0973 -47.0973 -21.5451 -21.5449 -14.0902 -14.0887 -13.7599 -13.7594
5.0640 5.0906 9.8799 9.9254 12.0131 12.2044 12.2180 12.2427
14.7519 14.9044 18.6850 18.7143 19.8328 19.9776 21.7927 21.9990
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.0000 ( 1030 PWs) bands (ev):
-47.1420 -47.1420 -21.4475 -21.4475 -14.0587 -14.0587 -13.4007 -13.4007
4.6064 4.6064 9.3147 9.3147 13.2878 13.2878 13.5895 13.5895
14.1756 14.1756 19.3524 19.3524 19.4566 19.4566 20.1692 20.1692
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.1234 ( 1034 PWs) bands (ev):
-47.1359 -47.1359 -21.4611 -21.4606 -14.0464 -14.0450 -13.4786 -13.4772
4.6422 4.7253 9.3540 9.4831 12.7774 12.8757 13.7651 13.8048
14.1116 14.2597 19.2006 19.2169 19.5622 19.6095 20.5581 20.7153
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.2468 ( 1033 PWs) bands (ev):
-47.1204 -47.1204 -21.4959 -21.4951 -14.0244 -14.0211 -13.6536 -13.6528
4.7853 4.9021 9.5808 9.6671 12.2187 12.5567 13.0534 13.0677
14.8117 15.1224 18.9370 19.3044 19.3815 19.6228 20.6559 20.9880
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.3702 ( 1037 PWs) bands (ev):
-47.1027 -47.1027 -21.5375 -21.5369 -14.0524 -14.0476 -13.7847 -13.7832
4.9137 5.0031 9.8130 9.8971 11.8244 12.3180 12.3456 12.3662
15.2870 15.6536 19.1996 19.5556 19.7124 19.8740 21.0559 21.4015
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.4935 ( 1041 PWs) bands (ev):
-47.0911 -47.0911 -21.5659 -21.5656 -14.1242 -14.1222 -13.8060 -13.8053
4.9761 5.0075 10.0525 10.1618 11.6527 11.9183 11.9284 11.9509
15.3825 15.5340 19.9737 19.9921 20.3724 20.5173 21.6129 21.8005
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.0000 ( 1025 PWs) bands (ev):
-47.1609 -47.1609 -21.3685 -21.3670 -13.7745 -13.7668 -13.3811 -13.3787
2.9615 2.9851 11.1238 11.1862 12.9055 13.0603 13.4131 13.4300
14.7014 14.7113 19.1702 19.3266 19.6853 19.7973 20.1742 20.2224
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.1234 ( 1021 PWs) bands (ev):
-47.1547 -47.1547 -21.3840 -21.3825 -13.7615 -13.7541 -13.4669 -13.4644
3.1769 3.2041 11.2841 11.3629 12.8397 12.8994 13.0470 13.1802
14.7107 14.8123 18.1902 18.4441 19.1382 19.2988 20.5756 20.7565
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.2468 ( 1036 PWs) bands (ev):
-47.1391 -47.1391 -21.4250 -21.4237 -13.7498 -13.7458 -13.6510 -13.6499
3.7595 3.7921 11.5009 11.5102 11.7848 11.9138 13.0715 13.1875
15.1853 15.3843 17.0755 17.3826 18.7226 18.8165 20.8587 21.0904
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.3702 ( 1035 PWs) bands (ev):
-47.1211 -47.1211 -21.4734 -21.4722 -13.9196 -13.9176 -13.6632 -13.6574
4.5449 4.5760 10.1131 10.1320 12.2686 12.3786 13.1054 13.1490
15.1823 15.4136 16.8502 17.0641 19.3008 19.4579 20.2376 20.3708
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.4935 ( 1027 PWs) bands (ev):
-47.1093 -47.1093 -21.5062 -21.5050 -14.0533 -14.0515 -13.6378 -13.6322
5.2293 5.2443 9.0918 9.1180 12.5508 12.5760 13.2146 13.2662
14.9184 15.0422 17.0406 17.1347 19.1255 19.2911 20.5528 20.7235
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.0000 ( 1028 PWs) bands (ev):
-47.1517 -47.1517 -21.4084 -21.4046 -13.9195 -13.9010 -13.3991 -13.3934
3.6756 3.7458 10.2475 10.2834 13.0007 13.2664 13.8845 13.9383
14.1383 14.1415 18.5177 18.6389 19.2872 19.4371 20.1371 20.2953
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 0.9841 0.5434
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.1234 ( 1027 PWs) bands (ev):
-47.1455 -47.1455 -21.4227 -21.4191 -13.9057 -13.8880 -13.4807 -13.4754
3.8340 3.9103 10.3909 10.4802 12.8550 12.9502 13.2717 13.4116
14.4187 14.5878 18.0132 18.3013 19.2315 19.4103 20.8888 21.0190
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.2468 ( 1028 PWs) bands (ev):
-47.1299 -47.1299 -21.4604 -21.4569 -13.8818 -13.8685 -13.6641 -13.6618
4.2446 4.3255 10.7250 10.8216 11.8001 11.9155 13.0438 13.1586
14.8344 15.0616 17.5397 17.8580 19.2753 19.4398 20.8980 21.1444
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.3702 ( 1031 PWs) bands (ev):
-47.1121 -47.1121 -21.5054 -21.5023 -13.9570 -13.9543 -13.7575 -13.7460
4.7466 4.8113 10.3488 10.4116 11.5074 11.6955 12.8657 12.9325
14.8620 15.1200 17.8468 18.0734 19.5102 19.8051 20.6600 20.9772
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.4935 ( 1032 PWs) bands (ev):
-47.1004 -47.1004 -21.5361 -21.5332 -14.0730 -14.0693 -13.7446 -13.7316
5.1205 5.1454 9.7517 9.8333 11.6178 11.6786 13.0019 13.1062
14.5708 14.7234 18.2301 18.3603 19.5051 19.6892 21.4856 21.7186
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.0000 ( 1030 PWs) bands (ev):
-47.1435 -47.1435 -21.4436 -21.4378 -14.0431 -14.0159 -13.4131 -13.4048
4.3905 4.5238 9.5936 9.6162 12.7445 13.0155 13.6900 13.7255
14.4528 14.5579 18.5118 18.5995 18.9657 19.1296 20.1390 20.4003
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.1234 ( 1024 PWs) bands (ev):
-47.1374 -47.1374 -21.4568 -21.4512 -14.0281 -14.0021 -13.4915 -13.4839
4.4771 4.6186 9.6917 9.8190 12.6201 12.7030 13.3125 13.4589
14.5461 14.7356 18.2460 18.5125 19.3455 19.5100 20.5890 20.9015
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.2468 ( 1031 PWs) bands (ev):
-47.1219 -47.1219 -21.4920 -21.4868 -13.9983 -13.9773 -13.6712 -13.6672
4.6855 4.8218 9.9671 10.0837 12.0324 12.2231 12.8179 12.9159
14.8624 15.1245 18.4405 18.7741 19.5319 19.7359 20.8149 21.0486
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.3702 ( 1030 PWs) bands (ev):
-47.1041 -47.1041 -21.5339 -21.5292 -14.0188 -14.0121 -13.8059 -13.7959
4.8992 4.9915 10.0914 10.1802 11.4126 11.6383 12.6047 12.8022
15.0466 15.3684 19.1169 19.4432 19.7247 19.9818 20.8770 21.2254
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.4935 ( 1032 PWs) bands (ev):
-47.0925 -47.0925 -21.5627 -21.5583 -14.1012 -14.0981 -13.8209 -13.8041
5.0288 5.0594 10.1102 10.2683 10.9621 11.0870 12.8072 12.9613
14.9585 15.1258 19.6936 19.8718 20.1357 20.3256 21.5758 21.7414
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774-0.0000 ( 1032 PWs) bands (ev):
-47.1403 -47.1403 -21.4577 -21.4511 -14.0911 -14.0605 -13.4181 -13.4090
4.7070 4.8774 9.3243 9.3843 12.5518 12.8137 13.5439 13.5794
14.6894 14.7978 18.7246 18.8851 18.9264 19.1115 19.8519 20.2743
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.1234 ( 1037 PWs) bands (ev):
-47.1342 -47.1342 -21.4707 -21.4643 -14.0757 -14.0466 -13.4957 -13.4873
4.7562 4.9349 9.4135 9.5718 12.4773 12.5553 13.2921 13.4385
14.6333 14.8248 18.7308 18.9408 19.2030 19.4175 20.3462 20.7378
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.2468 ( 1027 PWs) bands (ev):
-47.1187 -47.1187 -21.5044 -21.4985 -14.0435 -14.0195 -13.6735 -13.6688
4.8660 5.0297 9.6734 9.8001 12.1744 12.4918 12.5730 12.7092
14.9882 15.2619 18.9436 19.2553 19.7412 19.9164 20.7166 20.8791
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.3702 ( 1032 PWs) bands (ev):
-47.1010 -47.1010 -21.5454 -21.5400 -14.0507 -14.0408 -13.8169 -13.8085
4.9553 5.0578 9.8986 9.9677 11.4749 11.6648 12.5167 12.7836
15.3542 15.6926 19.5170 19.9249 20.2573 20.3172 20.7140 20.8411
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.4935 ( 1042 PWs) bands (ev):
-47.0895 -47.0895 -21.5735 -21.5685 -14.1167 -14.1144 -13.8451 -13.8281
4.9945 5.0269 10.1242 10.3070 10.7771 10.9347 12.7374 12.9013
15.4450 15.6022 20.3261 20.5303 20.6492 20.7542 21.2727 21.2980
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 1025 PWs) bands (ev):
-47.1441 -47.1441 -21.4418 -21.4337 -14.0330 -13.9941 -13.4241 -13.4118
4.3122 4.4935 9.8370 9.8370 12.3480 12.7088 13.7583 13.8080
14.7220 14.8161 17.9861 18.0731 18.6493 18.8470 20.1872 20.4704
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 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.1234 ( 1027 PWs) bands (ev):
-47.1380 -47.1380 -21.4552 -21.4474 -14.0164 -13.9791 -13.5043 -13.4927
4.4076 4.5866 9.9930 10.1225 12.1942 12.4276 13.2632 13.3056
14.8633 15.0563 17.6347 17.9362 19.2942 19.4122 20.6097 20.9610
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.2468 ( 1030 PWs) bands (ev):
-47.1225 -47.1225 -21.4904 -21.4832 -13.9794 -13.9481 -13.6908 -13.6831
4.6413 4.7973 10.4200 10.6436 11.5361 11.5860 12.7776 12.8439
14.9666 15.1827 18.0579 18.4066 19.7622 19.8536 21.0676 21.2742
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.3702 ( 1028 PWs) bands (ev):
-47.1047 -47.1047 -21.5325 -21.5259 -13.9886 -13.9827 -13.8327 -13.8170
4.8983 4.9964 10.5486 10.6428 10.9121 10.9868 12.7388 12.8829
14.9655 15.2150 19.0152 19.3540 20.1764 20.3031 20.7209 20.8636
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.4935 ( 1033 PWs) bands (ev):
-47.0931 -47.0931 -21.5614 -21.5553 -14.0839 -14.0779 -13.8387 -13.8131
5.0679 5.0988 10.2293 10.4207 10.6196 10.6910 13.2324 13.3845
14.7122 14.8819 19.6892 19.9111 19.9550 20.2235 21.4669 21.6195
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132-0.0000 ( 1033 PWs) bands (ev):
-47.1392 -47.1392 -21.4638 -21.4529 -14.1042 -14.0522 -13.4425 -13.4257
4.7733 5.0621 9.6595 9.7182 11.6918 12.1001 13.5746 13.6341
15.4860 15.6157 17.7569 17.9001 18.2706 18.4252 19.5709 19.9398
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.1234 ( 1034 PWs) bands (ev):
-47.1331 -47.1331 -21.4765 -21.4660 -14.0858 -14.0357 -13.5221 -13.5061
4.8133 5.0865 9.8484 10.0177 11.6472 11.9435 13.1185 13.1733
15.3251 15.5019 17.7007 17.8970 19.0689 19.1811 20.0836 20.4740
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.2468 ( 1032 PWs) bands (ev):
-47.1176 -47.1176 -21.5100 -21.5003 -14.0413 -13.9973 -13.7104 -13.6979
4.9075 5.1215 10.1532 10.3797 11.6886 11.7764 12.2909 12.4132
15.2237 15.4036 18.4070 18.5691 19.9830 20.1646 21.2525 21.3326
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.3702 ( 1032 PWs) bands (ev):
-47.0999 -47.0999 -21.5503 -21.5415 -14.0160 -13.9977 -13.8756 -13.8654
5.0013 5.1179 10.0870 10.1842 11.1190 11.2660 12.6536 12.8612
15.2783 15.5037 19.5740 19.7039 20.6896 20.7976 20.9523 21.1758
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.4935 ( 1029 PWs) bands (ev):
-47.0884 -47.0884 -21.5778 -21.5696 -14.0860 -14.0796 -13.9030 -13.8705
5.0560 5.0887 9.9681 10.0187 10.5355 10.8119 13.3811 13.5396
15.2779 15.4210 20.2592 20.4980 20.7097 20.8324 21.2592 21.6059
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 1041 PWs) bands (ev):
-47.1375 -47.1375 -21.4717 -21.4588 -14.1266 -14.0644 -13.4572 -13.4364
4.9288 5.2919 9.9504 9.9526 11.0006 11.5444 13.5474 13.6180
16.4398 16.7204 16.9854 17.0463 17.9845 18.0955 19.0707 19.4511
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.1234 ( 1047 PWs) bands (ev):
-47.1314 -47.1314 -21.4844 -21.4719 -14.1066 -14.0463 -13.5378 -13.5176
4.9471 5.2809 10.3321 10.3576 10.8730 11.3225 13.0218 13.0978
15.9141 16.0654 17.3021 17.3143 18.9599 19.0475 19.6913 20.0541
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.2468 ( 1026 PWs) bands (ev):
-47.1159 -47.1159 -21.5168 -21.5053 -14.0550 -13.9995 -13.7320 -13.7136
4.9949 5.2418 10.4032 10.7422 11.3884 11.4521 12.0498 12.1425
15.5119 15.5548 18.1054 18.1089 20.5123 20.5826 20.8783 21.1404
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.3702 ( 1035 PWs) bands (ev):
-47.0983 -47.0983 -21.5567 -21.5463 -13.9960 -13.9462 -13.9392 -13.9227
5.0500 5.1753 9.9406 10.0988 11.0935 11.3801 12.7259 12.7957
15.4632 15.5000 19.2169 19.2299 21.1578 21.2969 21.8936 22.1083
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.4935 ( 1035 PWs) bands (ev):
-47.0867 -47.0867 -21.5839 -21.5741 -14.0667 -14.0515 -13.9569 -13.9109
5.0850 5.1179 9.6358 9.7009 10.6299 10.9942 13.6382 13.7470
15.5529 15.6036 19.7975 19.8522 20.7503 20.9342 22.2907 22.7514
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 13.9406 ev
! total energy = -137.62236396 Ry
Harris-Foulkes estimate = -137.62236395 Ry
estimated scf accuracy < 2.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -13.76878677 Ry
hartree contribution = 14.56058918 Ry
xc contribution = -46.16424429 Ry
ewald contribution = -92.24989798 Ry
smearing contrib. (-TS) = -0.00002409 Ry
convergence has been achieved in 11 iterations
Writing output data file HfC.save
init_run : 3.00s CPU 23.23s WALL ( 1 calls)
electrons : 30.25s CPU 33.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.05s CPU 3.74s WALL ( 1 calls)
potinit : 0.33s CPU 2.25s WALL ( 1 calls)
Called by electrons:
c_bands : 24.85s CPU 25.30s WALL ( 11 calls)
sum_band : 4.03s CPU 4.54s WALL ( 11 calls)
v_of_rho : 0.19s CPU 1.34s WALL ( 12 calls)
v_h : 0.01s CPU 0.06s WALL ( 12 calls)
v_xc : 0.18s CPU 0.86s WALL ( 12 calls)
newd : 0.62s CPU 1.63s WALL ( 12 calls)
mix_rho : 0.44s CPU 1.47s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.07s WALL ( 1380 calls)
cegterg : 23.91s CPU 24.05s WALL ( 660 calls)
Called by sum_band:
sum_band:bec : 0.21s CPU 0.39s WALL ( 660 calls)
addusdens : 0.13s CPU 0.27s WALL ( 11 calls)
Called by *egterg:
h_psi : 14.64s CPU 16.26s WALL ( 2362 calls)
s_psi : 0.74s CPU 1.09s WALL ( 2362 calls)
g_psi : 0.01s CPU 0.04s WALL ( 1642 calls)
cdiaghg : 4.63s CPU 4.70s WALL ( 2302 calls)
cegterg:over : 1.65s CPU 1.34s WALL ( 1642 calls)
cegterg:upda : 0.05s CPU 0.11s WALL ( 1642 calls)
cegterg:last : 0.00s CPU 0.06s WALL ( 660 calls)
Called by h_psi:
h_psi:vloc : 12.64s CPU 13.83s WALL ( 2362 calls)
h_psi:vnl : 1.99s CPU 2.38s WALL ( 2362 calls)
add_vuspsi : 0.24s CPU 0.63s WALL ( 2362 calls)
General routines
calbec : 2.38s CPU 2.10s WALL ( 3022 calls)
fft : 0.50s CPU 2.20s WALL ( 356 calls)
ffts : 0.02s CPU 0.17s WALL ( 92 calls)
fftw : 14.85s CPU 15.72s WALL ( 184932 calls)
interpolate : 0.17s CPU 0.45s WALL ( 92 calls)
Parallel routines
fft_scatter : 11.40s CPU 12.14s WALL ( 185380 calls)
PWSCF : 0m38.83s CPU 1m31.74s WALL
This run was terminated on: 17:30:29 30Jul2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=