Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:42: 3
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 20 12 4 452 213 38
Max 21 13 5 457 229 44
Sum 745 451 151 16353 7831 1473
bravais-lattice index = 14
lattice parameter (alat) = 5.7429 a.u.
unit-cell volume = 164.8921 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 20.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 325.0000 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)= 5.742877 celldm(2)= 1.000000 celldm(3)= 1.005265
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 1.005265 )
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 0.994763 )
PseudoPot. # 1 for Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1229 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 B read from file:
/users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e6935728e521ae6844adca162131706c
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1059 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
Mo 14.00 95.94000 Mo( 1.00)
B 3.00 10.81100 B( 1.00)
24 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 )
( 1 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 = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 )
( 0 -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 = 11 180 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 = 12 180 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 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 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
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
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 = 0.0015432
k( 2) = ( 0.0000000 0.0000000 0.1243453), wk = 0.0030864
k( 3) = ( 0.0000000 0.0000000 0.2486907), wk = 0.0030864
k( 4) = ( 0.0000000 0.0000000 0.3730360), wk = 0.0030864
k( 5) = ( 0.0000000 0.0000000 -0.4973813), wk = 0.0015432
k( 6) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0092593
k( 7) = ( 0.0000000 0.1283001 0.1243453), wk = 0.0185185
k( 8) = ( 0.0000000 0.1283001 0.2486907), wk = 0.0185185
k( 9) = ( 0.0000000 0.1283001 0.3730360), wk = 0.0185185
k( 10) = ( 0.0000000 0.1283001 -0.4973813), wk = 0.0092593
k( 11) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0092593
k( 12) = ( 0.0000000 0.2566001 0.1243453), wk = 0.0185185
k( 13) = ( 0.0000000 0.2566001 0.2486907), wk = 0.0185185
k( 14) = ( 0.0000000 0.2566001 0.3730360), wk = 0.0185185
k( 15) = ( 0.0000000 0.2566001 -0.4973813), wk = 0.0092593
k( 16) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0092593
k( 17) = ( 0.0000000 0.3849002 0.1243453), wk = 0.0185185
k( 18) = ( 0.0000000 0.3849002 0.2486907), wk = 0.0185185
k( 19) = ( 0.0000000 0.3849002 0.3730360), wk = 0.0185185
k( 20) = ( 0.0000000 0.3849002 -0.4973813), wk = 0.0092593
k( 21) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0092593
k( 22) = ( 0.0000000 0.5132002 0.1243453), wk = 0.0185185
k( 23) = ( 0.0000000 0.5132002 0.2486907), wk = 0.0185185
k( 24) = ( 0.0000000 0.5132002 0.3730360), wk = 0.0185185
k( 25) = ( 0.0000000 0.5132002 -0.4973813), wk = 0.0092593
k( 26) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0092593
k( 27) = ( 0.1111111 0.1924501 0.1243453), wk = 0.0185185
k( 28) = ( 0.1111111 0.1924501 0.2486907), wk = 0.0185185
k( 29) = ( 0.1111111 0.1924501 0.3730360), wk = 0.0185185
k( 30) = ( 0.1111111 0.1924501 -0.4973813), wk = 0.0092593
k( 31) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0185185
k( 32) = ( 0.1111111 0.3207501 0.1243453), wk = 0.0370370
k( 33) = ( 0.1111111 0.3207501 0.2486907), wk = 0.0370370
k( 34) = ( 0.1111111 0.3207501 0.3730360), wk = 0.0370370
k( 35) = ( 0.1111111 0.3207501 -0.4973813), wk = 0.0185185
k( 36) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0185185
k( 37) = ( 0.1111111 0.4490502 0.1243453), wk = 0.0370370
k( 38) = ( 0.1111111 0.4490502 0.2486907), wk = 0.0370370
k( 39) = ( 0.1111111 0.4490502 0.3730360), wk = 0.0370370
k( 40) = ( 0.1111111 0.4490502 -0.4973813), wk = 0.0185185
k( 41) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0092593
k( 42) = ( 0.1111111 0.5773503 0.1243453), wk = 0.0185185
k( 43) = ( 0.1111111 0.5773503 0.2486907), wk = 0.0185185
k( 44) = ( 0.1111111 0.5773503 0.3730360), wk = 0.0185185
k( 45) = ( 0.1111111 0.5773503 -0.4973813), wk = 0.0092593
k( 46) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0092593
k( 47) = ( 0.2222222 0.3849002 0.1243453), wk = 0.0185185
k( 48) = ( 0.2222222 0.3849002 0.2486907), wk = 0.0185185
k( 49) = ( 0.2222222 0.3849002 0.3730360), wk = 0.0185185
k( 50) = ( 0.2222222 0.3849002 -0.4973813), wk = 0.0092593
k( 51) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0185185
k( 52) = ( 0.2222222 0.5132002 0.1243453), wk = 0.0370370
k( 53) = ( 0.2222222 0.5132002 0.2486907), wk = 0.0370370
k( 54) = ( 0.2222222 0.5132002 0.3730360), wk = 0.0370370
k( 55) = ( 0.2222222 0.5132002 -0.4973813), wk = 0.0185185
k( 56) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0030864
k( 57) = ( 0.3333333 0.5773503 0.1243453), wk = 0.0061728
k( 58) = ( 0.3333333 0.5773503 0.2486907), wk = 0.0061728
k( 59) = ( 0.3333333 0.5773503 0.3730360), wk = 0.0061728
k( 60) = ( 0.3333333 0.5773503 -0.4973813), wk = 0.0030864
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432
k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0092593
k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0185185
k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0185185
k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0185185
k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0092593
k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0092593
k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0185185
k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0185185
k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0185185
k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0092593
k( 16) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593
k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0185185
k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0185185
k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0185185
k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593
k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0092593
k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0185185
k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0185185
k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0185185
k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0092593
k( 26) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0092593
k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0185185
k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0185185
k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0185185
k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0092593
k( 31) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0185185
k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0370370
k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0370370
k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0370370
k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0185185
k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0185185
k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0370370
k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0370370
k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0370370
k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0185185
k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0092593
k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0185185
k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0185185
k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0185185
k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0092593
k( 46) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0092593
k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0185185
k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0185185
k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0185185
k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0092593
k( 51) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0185185
k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0370370
k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0370370
k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0370370
k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0185185
k( 56) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030864
k( 57) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0061728
k( 58) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0061728
k( 59) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0061728
k( 60) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0030864
Dense grid: 16353 G-vectors FFT dimensions: ( 36, 36, 36)
Smooth grid: 7831 G-vectors FFT dimensions: ( 25, 25, 25)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 66, 28)
NL pseudopotentials 0.03 Mb ( 33, 62)
Each V/rho on FFT grid 0.02 Mb ( 1296)
Each G-vector array 0.00 Mb ( 457)
G-vector shells 0.00 Mb ( 215)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.11 Mb ( 66, 112)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.05 Mb ( 62, 2, 28)
Arrays for rho mixing 0.16 Mb ( 1296, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 19.99854, renormalised to 20.00000
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 16.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
total cpu time spent up to now is 3.3 secs
total energy = -152.03091887 Ry
Harris-Foulkes estimate = -152.33254440 Ry
estimated scf accuracy < 0.38498103 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-03, avg # of iterations = 2.8
total cpu time spent up to now is 5.0 secs
total energy = -152.03384880 Ry
Harris-Foulkes estimate = -152.45629495 Ry
estimated scf accuracy < 1.02383255 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-03, avg # of iterations = 2.1
total cpu time spent up to now is 6.4 secs
total energy = -152.23783237 Ry
Harris-Foulkes estimate = -152.23887036 Ry
estimated scf accuracy < 0.00402255 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-05, avg # of iterations = 3.0
total cpu time spent up to now is 8.0 secs
total energy = -152.23872531 Ry
Harris-Foulkes estimate = -152.23873580 Ry
estimated scf accuracy < 0.00019459 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.73E-07, avg # of iterations = 2.7
total cpu time spent up to now is 9.5 secs
total energy = -152.23876721 Ry
Harris-Foulkes estimate = -152.23878148 Ry
estimated scf accuracy < 0.00003610 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-07, avg # of iterations = 1.9
total cpu time spent up to now is 10.7 secs
total energy = -152.23877285 Ry
Harris-Foulkes estimate = -152.23877295 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.5
total cpu time spent up to now is 12.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 997 PWs) bands (ev):
-40.7197 -40.7197 -16.4141 -16.4141 -14.0016 -14.0016 -13.8088 -13.8088
5.8459 5.8459 15.4906 15.4906 15.5544 15.5544 15.8090 15.8090
18.1966 18.1966 21.1868 21.1868 21.2910 21.2910 24.2948 24.2948
24.4257 24.4257 25.1679 25.1679
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 0.9981 0.9981 0.2015 0.2015 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1243 ( 979 PWs) bands (ev):
-40.7138 -40.7138 -16.4347 -16.4347 -14.0466 -14.0466 -13.8016 -13.8016
6.1369 6.1369 15.2109 15.2109 15.7007 15.7007 15.7654 15.7654
18.6338 18.6338 20.3042 20.3042 20.3950 20.3950 23.6531 23.6531
23.7748 23.7748 25.3266 25.3266
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2487 ( 973 PWs) bands (ev):
-40.7006 -40.7006 -16.4884 -16.4884 -14.1486 -14.1486 -13.7846 -13.7846
6.9356 6.9356 13.8530 13.8530 16.3256 16.3256 16.3927 16.3927
18.9928 18.9928 19.0813 19.0813 19.7525 19.7525 22.1415 22.1415
22.2448 22.2448 25.2223 25.2223
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3730 ( 1009 PWs) bands (ev):
-40.6888 -40.6888 -16.5478 -16.5478 -14.2413 -14.2413 -13.7679 -13.7679
8.0175 8.0175 12.3415 12.3415 17.3449 17.3449 17.4175 17.4175
18.1115 18.1115 18.1825 18.1825 20.3802 20.3802 20.4687 20.4687
21.1236 21.1236 25.1198 25.1198
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 0.0000 0.0000
k = 0.0000 0.0000-0.4974 ( 996 PWs) bands (ev):
-40.6830 -40.6830 -16.5734 -16.5734 -14.2766 -14.2766 -13.7608 -13.7608
8.7123 8.7123 11.4929 11.4929 17.8037 17.8037 17.8625 17.8625
18.7162 18.7162 18.7369 18.7369 18.7401 18.7401 18.8696 18.8696
21.8580 21.8580 25.0779 25.0779
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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.0000 ( 1001 PWs) bands (ev):
-40.7116 -40.7116 -16.4350 -16.4350 -14.0149 -14.0149 -13.8568 -13.8568
6.1080 6.1080 14.9792 14.9792 15.6543 15.6543 15.9488 15.9488
17.5679 17.5679 21.1346 21.1346 22.1085 22.1085 22.8874 22.8874
23.1512 23.1512 26.2447 26.2447
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.1243 ( 987 PWs) bands (ev):
-40.7058 -40.7058 -16.4544 -16.4544 -14.0595 -14.0595 -13.8497 -13.8497
6.3860 6.3860 15.1228 15.1228 15.3565 15.3565 15.8049 15.8049
17.8364 17.8364 20.1797 20.1797 21.1318 21.1318 23.3607 23.3607
23.5516 23.5516 26.1918 26.1918
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.2487 ( 984 PWs) bands (ev):
-40.6928 -40.6928 -16.5052 -16.5052 -14.1613 -14.1613 -13.8322 -13.8322
7.1406 7.1406 13.9957 13.9957 15.5963 15.5963 16.1775 16.1775
18.1792 18.1792 19.0519 19.0519 20.5479 20.5479 22.4474 22.4474
22.7688 22.7688 26.1238 26.1238
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.3730 ( 999 PWs) bands (ev):
-40.6803 -40.6803 -16.5612 -16.5612 -14.2540 -14.2540 -13.8144 -13.8144
8.1288 8.1288 12.5928 12.5928 16.1293 16.1293 16.4563 16.4563
18.0909 18.0909 18.7510 18.7510 20.6990 20.6990 21.3281 21.3281
21.5748 21.5748 26.0627 26.0627
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 0.0162 0.0162
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.4974 ( 988 PWs) bands (ev):
-40.6746 -40.6746 -16.5856 -16.5856 -14.2896 -14.2896 -13.8069 -13.8069
8.7179 8.7179 11.8610 11.8610 16.3584 16.3584 16.4765 16.4765
18.1256 18.1256 19.1142 19.1142 20.1407 20.1407 20.4056 20.4056
21.9589 21.9589 26.0371 26.0371
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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.0000 ( 995 PWs) bands (ev):
-40.6903 -40.6903 -16.4909 -16.4909 -14.0794 -14.0794 -13.9394 -13.9394
6.8468 6.8468 13.7612 13.7612 15.9450 15.9450 16.1450 16.1450
16.6038 16.6038 20.8901 20.8901 21.7180 21.7180 22.2249 22.2249
23.4628 23.4628 27.5426 27.5433
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.1243 ( 990 PWs) bands (ev):
-40.6848 -40.6848 -16.5074 -16.5074 -14.1127 -14.1127 -13.9429 -13.9429
7.0853 7.0853 13.7777 13.7777 15.6270 15.6270 15.8855 15.8855
16.8649 16.8649 20.1022 20.1022 21.3045 21.3045 23.1340 23.1340
23.9605 23.9605 26.5284 26.5284
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 0.0858 0.0858 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.2487 ( 992 PWs) bands (ev):
-40.6721 -40.6721 -16.5507 -16.5507 -14.2031 -14.2031 -13.9351 -13.9351
7.7008 7.7008 13.6483 13.6483 14.9084 14.9084 15.6392 15.6392
17.1863 17.1863 19.5782 19.5782 20.7502 20.7502 23.6147 23.6147
23.9239 23.9239 26.7385 26.7385
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.3730 ( 989 PWs) bands (ev):
-40.6592 -40.6592 -16.5988 -16.5988 -14.2921 -14.2921 -13.9195 -13.9195
8.4065 8.4065 13.1376 13.1376 14.6926 14.6926 15.2925 15.2925
17.1299 17.1299 19.7489 19.7489 21.0808 21.0808 22.8933 22.8933
23.0697 23.0697 27.6137 27.6137
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.4974 ( 986 PWs) bands (ev):
-40.6538 -40.6538 -16.6201 -16.6201 -14.3271 -14.3271 -13.9121 -13.9121
8.7454 8.7454 12.8360 12.8360 14.6760 14.6760 15.1337 15.1337
17.0122 17.0122 20.0137 20.0137 21.7195 21.7195 22.2139 22.2139
22.5829 22.5829 27.7552 27.7552
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 991 PWs) bands (ev):
-40.6661 -40.6661 -16.5606 -16.5606 -14.2009 -14.2009 -13.9725 -13.9725
7.9420 7.9420 12.3554 12.3554 15.8794 15.8794 15.9480 15.9480
16.1860 16.1860 20.6288 20.6288 21.8356 21.8356 22.0005 22.0005
23.7276 23.7276 28.0099 28.0099
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.1243 ( 985 PWs) bands (ev):
-40.6607 -40.6607 -16.5737 -16.5737 -14.2165 -14.2165 -13.9926 -13.9926
8.1200 8.1200 12.2652 12.2652 15.7548 15.7548 15.8208 15.8208
16.1237 16.1237 20.5303 20.5303 21.5109 21.5109 22.7059 22.7059
24.0324 24.0324 27.2488 27.2488
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.2487 ( 991 PWs) bands (ev):
-40.6482 -40.6482 -16.6087 -16.6087 -14.2754 -14.2754 -14.0145 -14.0145
8.4973 8.4973 12.2161 12.2161 15.0604 15.0604 15.4786 15.4786
16.3587 16.3587 20.6985 20.6985 21.0069 21.0069 23.8518 23.8518
25.1574 25.1574 25.8525 25.8525
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.3730 ( 979 PWs) bands (ev):
-40.6351 -40.6351 -16.6481 -16.6481 -14.3495 -14.3495 -14.0122 -14.0122
8.7509 8.7509 12.6327 12.6327 14.4415 14.4415 14.7610 14.7610
16.4280 16.4280 21.0823 21.0823 21.4978 21.4978 24.3278 24.3278
24.4791 24.4791 26.7469 26.7469
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.4974 ( 976 PWs) bands (ev):
-40.6298 -40.6298 -16.6658 -16.6658 -14.3812 -14.3812 -14.0077 -14.0077
8.8073 8.8073 13.3559 13.3559 13.8973 13.8973 14.2130 14.2130
16.4401 16.4401 21.2974 21.2974 22.5142 22.5142 23.1999 23.1999
24.5359 24.5359 28.0554 28.0554
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 0.1362 0.1362 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.0000 ( 990 PWs) bands (ev):
-40.6503 -40.6503 -16.6095 -16.6095 -14.2856 -14.2856 -13.9816 -13.9816
9.1970 9.1970 10.9780 10.9780 15.5074 15.5074 15.5924 15.5924
16.2760 16.2760 20.4674 20.4674 22.1008 22.1008 22.8502 22.8502
23.3807 23.3807 27.8319 27.8319
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.1243 ( 987 PWs) bands (ev):
-40.6450 -40.6450 -16.6205 -16.6205 -14.2952 -14.2952 -14.0072 -14.0072
9.3584 9.3584 10.8067 10.8067 15.6796 15.6796 15.6932 15.6932
15.7696 15.7696 21.1730 21.1730 21.9272 21.9272 22.3029 22.3029
24.0527 24.0527 27.4275 27.4275
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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.2487 ( 984 PWs) bands (ev):
-40.6323 -40.6323 -16.6502 -16.6502 -14.3363 -14.3363 -14.0454 -14.0454
9.3822 9.3822 10.9602 10.9602 14.7231 14.7231 15.6448 15.6448
16.2544 16.2544 21.2572 21.2572 21.9952 21.9952 23.3499 23.3499
24.7542 24.7542 26.6113 26.6113
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 0.7517 0.7517 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.3730 ( 971 PWs) bands (ev):
-40.6193 -40.6193 -16.6840 -16.6840 -14.3965 -14.3965 -14.0559 -14.0559
9.0399 9.0399 11.8727 11.8727 14.0025 14.0025 14.9451 14.9451
16.6622 16.6622 21.8205 21.8205 22.3101 22.3101 24.9249 24.9249
25.0741 25.0741 26.1426 26.1426
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.4974 ( 962 PWs) bands (ev):
-40.6138 -40.6138 -16.6992 -16.6992 -14.4242 -14.4242 -14.0551 -14.0551
8.8749 8.8749 12.6198 12.6198 13.7449 13.7449 14.2293 14.2293
16.8123 16.8123 22.4177 22.4177 22.7015 22.7015 24.5780 24.5780
25.7317 25.7317 26.5678 26.5679
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.0000 ( 987 PWs) bands (ev):
-40.6964 -40.6964 -16.4732 -16.4732 -14.0508 -14.0508 -13.9248 -13.9248
6.6095 6.6095 14.1892 14.1892 15.5826 15.5826 16.3262 16.3262
16.8698 16.8698 20.8037 20.8037 21.9000 21.9000 22.4065 22.4065
23.3589 23.3589 27.6929 27.6937
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.1243 ( 992 PWs) bands (ev):
-40.6913 -40.6913 -16.4907 -16.4907 -14.0901 -14.0901 -13.9228 -13.9228
6.8609 6.8609 14.2989 14.2989 15.4225 15.4225 15.6669 15.6669
17.5160 17.5160 19.5179 19.5179 21.8973 21.8973 22.9185 22.9185
23.8679 23.8679 26.9793 26.9793
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.2487 ( 994 PWs) bands (ev):
-40.6785 -40.6785 -16.5363 -16.5363 -14.1871 -14.1871 -13.9089 -13.9089
7.5231 7.5231 14.1769 14.1769 14.5753 14.5753 15.7099 15.7099
18.1775 18.1775 18.4529 18.4529 21.3337 21.3337 22.7015 22.7015
23.9293 23.9293 27.1820 27.1820
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 0.0109 0.0109 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.3730 ( 991 PWs) bands (ev):
-40.6656 -40.6656 -16.5867 -16.5867 -14.2783 -14.2783 -13.8913 -13.8913
8.3232 8.3232 13.0523 13.0523 14.8496 14.8496 15.6669 15.6669
17.4503 17.4503 19.3313 19.3313 21.4582 21.4582 21.7199 21.7199
23.0073 23.0073 27.3131 27.3131
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.4974 ( 986 PWs) bands (ev):
-40.6601 -40.6601 -16.6090 -16.6090 -14.3138 -14.3138 -13.8836 -13.8836
8.7381 8.7381 12.5441 12.5441 14.9479 14.9479 15.6120 15.6120
17.2632 17.2632 19.7476 19.7476 21.2491 21.2491 22.0309 22.0309
22.1669 22.1669 27.3304 27.3304
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 0.8463 0.8463 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.0000 ( 994 PWs) bands (ev):
-40.6741 -40.6741 -16.5358 -16.5358 -14.1466 -14.1466 -13.9802 -13.9802
7.5343 7.5343 13.0385 13.0385 15.1579 15.1579 16.1846 16.1846
16.9405 16.9405 20.1947 20.1947 21.0633 21.0633 22.4120 22.4120
24.6777 24.6777 27.3261 27.3261
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.1243 ( 990 PWs) bands (ev):
-40.6687 -40.6687 -16.5501 -16.5501 -14.1664 -14.1664 -13.9965 -13.9965
7.7320 7.7320 13.0411 13.0411 14.9343 14.9343 15.7672 15.7672
17.4032 17.4032 19.1802 19.1802 22.1393 22.1393 22.6354 22.6354
24.6453 24.6453 26.6967 26.6967
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.2487 ( 987 PWs) bands (ev):
-40.6559 -40.6559 -16.5879 -16.5879 -14.2383 -14.2383 -14.0056 -14.0056
8.2011 8.2011 13.0437 13.0437 14.3742 14.3742 15.4937 15.4937
17.0800 17.0800 19.4249 19.4249 21.8084 21.8084 23.4856 23.4856
25.0429 25.0429 26.4241 26.4241
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.3730 ( 986 PWs) bands (ev):
-40.6431 -40.6431 -16.6303 -16.6303 -14.3209 -14.3209 -13.9952 -13.9952
8.6423 8.6423 13.1669 13.1669 13.9519 13.9519 15.0801 15.0801
16.5502 16.5502 20.4567 20.4567 21.8020 21.8020 23.0834 23.0834
24.6589 24.6589 27.6263 27.6263
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.4974 ( 986 PWs) bands (ev):
-40.6379 -40.6379 -16.6492 -16.6492 -14.3548 -14.3548 -13.9888 -13.9888
8.8085 8.8085 13.4426 13.4426 13.6672 13.6672 14.7865 14.7865
16.3834 16.3834 20.9199 20.9199 22.3947 22.3947 22.5887 22.5887
24.0683 24.0683 28.3607 28.3607
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.0000 ( 986 PWs) bands (ev):
-40.6538 -40.6538 -16.5946 -16.5946 -14.2500 -14.2500 -14.0013 -14.0013
8.7491 8.7491 11.7267 11.7267 14.6403 14.6403 15.7612 15.7612
17.3053 17.3053 19.6437 19.6437 21.2098 21.2098 22.7577 22.7577
24.7572 24.7572 28.4661 28.4661
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 0.9900 0.9900 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.1243 ( 987 PWs) bands (ev):
-40.6487 -40.6487 -16.6063 -16.6063 -14.2585 -14.2585 -14.0280 -14.0280
8.8815 8.8815 11.6289 11.6289 14.5446 14.5446 15.8143 15.8143
16.8618 16.8618 19.8943 19.8943 22.0994 22.0994 22.5574 22.5574
24.6548 24.6548 27.5657 27.5657
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.2487 ( 980 PWs) bands (ev):
-40.6359 -40.6359 -16.6374 -16.6374 -14.3016 -14.3016 -14.0640 -14.0640
9.0579 9.0579 11.6387 11.6387 14.2549 14.2549 15.7305 15.7305
16.3530 16.3530 20.6480 20.6480 22.2146 22.2146 23.5670 23.5670
25.0846 25.0846 26.4597 26.4597
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.3730 ( 978 PWs) bands (ev):
-40.6232 -40.6232 -16.6729 -16.6729 -14.3676 -14.3676 -14.0689 -14.0689
9.0074 9.0074 12.0542 12.0542 13.9991 13.9991 15.1448 15.1448
16.2911 16.2911 21.6623 21.6623 22.3050 22.3050 24.1907 24.1907
25.7533 25.7533 26.2790 26.2790
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.4974 ( 970 PWs) bands (ev):
-40.6177 -40.6177 -16.6888 -16.6888 -14.3975 -14.3975 -14.0658 -14.0658
8.9358 8.9358 12.3337 12.3337 14.2367 14.2367 14.4554 14.4554
16.3080 16.3080 22.2796 22.2796 22.6499 22.6499 23.8769 23.8769
25.6812 25.6812 27.5618 27.5618
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774-0.0000 ( 986 PWs) bands (ev):
-40.6459 -40.6459 -16.6188 -16.6188 -14.2915 -14.2915 -14.0069 -14.0069
9.8041 9.8041 10.6467 10.6467 14.4161 14.4161 15.6237 15.6237
17.3620 17.3620 19.4236 19.4236 21.7308 21.7308 22.7411 22.7411
24.6259 24.6259 28.4069 28.4069
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.1243 ( 987 PWs) bands (ev):
-40.6408 -40.6408 -16.6294 -16.6294 -14.2974 -14.2974 -14.0359 -14.0359
10.0721 10.0721 10.3530 10.3530 14.4039 14.4039 15.8370 15.8370
16.5796 16.5796 20.4360 20.4360 21.9118 21.9118 22.6356 22.6356
24.6238 24.6238 27.6986 27.6986
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.2487 ( 979 PWs) bands (ev):
-40.6280 -40.6280 -16.6580 -16.6580 -14.3312 -14.3312 -14.0804 -14.0804
9.7351 9.7351 10.7727 10.7727 14.1748 14.1748 15.7537 15.7537
16.2559 16.2559 21.4135 21.4135 22.3595 22.3595 23.2392 23.2392
24.8379 24.8379 26.8842 26.8842
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.3730 ( 972 PWs) bands (ev):
-40.6152 -40.6152 -16.6908 -16.6908 -14.3891 -14.3891 -14.0927 -14.0927
9.2135 9.2135 11.5603 11.5603 13.8956 13.8956 15.0972 15.0972
16.5820 16.5820 22.0661 22.0661 22.8253 22.8253 24.4613 24.4613
25.5694 25.5694 26.3242 26.3242
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774-0.4974 ( 964 PWs) bands (ev):
-40.6098 -40.6098 -16.7056 -16.7056 -14.4168 -14.4168 -14.0916 -14.0916
9.0164 9.0164 11.9063 11.9063 14.0586 14.0586 14.5107 14.5107
16.6997 16.6997 22.6837 22.6837 23.0288 23.0288 24.7273 24.7273
26.1042 26.1042 26.8466 26.8466
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 985 PWs) bands (ev):
-40.6553 -40.6553 -16.5870 -16.5870 -14.2222 -14.2222 -14.0258 -14.0258
8.5997 8.5997 12.3100 12.3100 13.9046 13.9046 16.0003 16.0003
18.0695 18.0695 19.0112 19.0112 20.3454 20.3454 22.8326 22.8326
26.6637 26.6637 27.1094 27.1094
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.1243 ( 984 PWs) bands (ev):
-40.6500 -40.6500 -16.5990 -16.5990 -14.2276 -14.2276 -14.0555 -14.0555
8.7257 8.7257 12.2983 12.2983 13.7329 13.7329 15.8667 15.8667
17.7856 17.7856 18.7592 18.7592 21.8710 21.8710 22.7859 22.7859
26.1034 26.1034 26.6477 26.6477
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.2487 ( 984 PWs) bands (ev):
-40.6375 -40.6375 -16.6309 -16.6309 -14.2710 -14.2710 -14.0911 -14.0911
8.9433 8.9433 12.2407 12.2407 13.5872 13.5872 15.7270 15.7270
16.6027 16.6027 20.1072 20.1072 22.6365 22.6365 23.5646 23.5646
25.7476 25.7476 26.2025 26.2025
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.3730 ( 979 PWs) bands (ev):
-40.6247 -40.6247 -16.6672 -16.6672 -14.3435 -14.3435 -14.0891 -14.0891
9.0184 9.0184 12.1356 12.1356 13.9385 13.9385 15.3810 15.3810
15.9716 15.9716 21.5297 21.5297 22.5812 22.5812 23.7437 23.7437
25.8379 25.8379 27.2589 27.2589
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.4974 ( 978 PWs) bands (ev):
-40.6194 -40.6194 -16.6835 -16.6835 -14.3758 -14.3758 -14.0836 -14.0836
9.0084 9.0084 12.0771 12.0771 14.5370 14.5370 14.8283 14.8283
15.7916 15.7916 22.2930 22.2930 22.6490 22.6490 23.5725 23.5725
25.7017 25.7017 28.0983 28.0983
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132-0.0000 ( 976 PWs) bands (ev):
-40.6429 -40.6429 -16.6203 -16.6203 -14.2742 -14.2742 -14.0521 -14.0521
9.9108 9.9108 11.3296 11.3296 13.0365 13.0365 16.0699 16.0699
18.1149 18.1149 18.8038 18.8038 20.6285 20.6285 22.2142 22.2142
26.7900 26.7900 28.6836 28.6836
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.1243 ( 976 PWs) bands (ev):
-40.6377 -40.6377 -16.6308 -16.6308 -14.2714 -14.2714 -14.0892 -14.0892
9.9517 9.9517 11.2471 11.2471 13.0774 13.0774 16.0424 16.0424
17.0297 17.0297 19.9086 19.9086 21.4464 21.4464 22.3655 22.3655
26.3678 26.3678 27.8997 27.8997
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.2487 ( 982 PWs) bands (ev):
-40.6254 -40.6254 -16.6593 -16.6593 -14.2897 -14.2897 -14.1485 -14.1485
9.8041 9.8041 11.1949 11.1949 13.3439 13.3439 15.9371 15.9371
16.1825 16.1825 21.1535 21.1535 22.6052 22.6052 23.3276 23.3276
25.7823 25.7823 26.9133 26.9133
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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.3730 ( 981 PWs) bands (ev):
-40.6128 -40.6128 -16.6919 -16.6919 -14.3512 -14.3512 -14.1562 -14.1562
9.4777 9.4777 11.1428 11.1428 13.9551 13.9551 15.4919 15.4919
16.0832 16.0832 22.1578 22.1578 23.3355 23.3355 24.4522 24.4522
26.0109 26.0109 26.3071 26.3071
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132-0.4974 ( 972 PWs) bands (ev):
-40.6073 -40.6073 -16.7066 -16.7066 -14.3823 -14.3823 -14.1513 -14.1513
9.3277 9.3277 11.0905 11.0905 14.4161 14.4161 15.2091 15.2091
16.0590 16.0590 22.5900 22.5900 23.7961 23.7961 24.5916 24.5916
26.0129 26.0129 26.8761 26.8761
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 996 PWs) bands (ev):
-40.6393 -40.6393 -16.6295 -16.6295 -14.2797 -14.2797 -14.0785 -14.0785
11.0823 11.0823 11.2178 11.2178 11.6839 11.6839 16.8436 16.8436
16.8914 16.8914 20.3165 20.3165 20.4539 20.4539 20.7638 20.7638
28.2709 28.2709 28.3417 28.3417
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
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.1243 ( 981 PWs) bands (ev):
-40.6337 -40.6337 -16.6396 -16.6396 -14.2685 -14.2685 -14.1233 -14.1233
10.9278 10.9278 11.0431 11.0431 12.0401 12.0401 16.4970 16.4970
16.5384 16.5384 20.9520 20.9520 21.1252 21.1252 21.2398 21.2398
27.7990 27.7990 27.8782 27.8782
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 0.9157 0.9157
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.2487 ( 993 PWs) bands (ev):
-40.6216 -40.6216 -16.6672 -16.6672 -14.2416 -14.2416 -14.2270 -14.2270
10.5563 10.5563 10.6250 10.6250 12.9611 12.9611 16.0300 16.0300
16.0848 16.0848 21.4867 21.4867 22.7473 22.7473 22.8245 22.8245
26.9031 26.9031 26.9825 26.9825
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.3730 ( 975 PWs) bands (ev):
-40.6085 -40.6085 -16.6985 -16.6985 -14.3223 -14.3223 -14.2144 -14.2144
10.1915 10.1915 10.2195 10.2195 14.0022 14.0022 15.7950 15.7950
15.8665 15.8665 22.1543 22.1543 24.3265 24.3265 24.3727 24.3727
26.1119 26.1119 26.1671 26.1671
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.4974 ( 960 PWs) bands (ev):
-40.6028 -40.6028 -16.7127 -16.7127 -14.3594 -14.3594 -14.2030 -14.2030
10.0436 10.0436 10.0565 10.0565 14.4817 14.4817 15.7371 15.7371
15.8122 15.8122 22.4931 22.4931 25.3257 25.3257 25.3295 25.3295
25.5217 25.5217 25.5222 25.5222
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 21.2723 ev
! total energy = -152.23877295 Ry
Harris-Foulkes estimate = -152.23877295 Ry
estimated scf accuracy < 9.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -12.05416250 Ry
hartree contribution = 20.11018037 Ry
xc contribution = -25.79265892 Ry
ewald contribution = -134.50207209 Ry
smearing contrib. (-TS) = -0.00005982 Ry
convergence has been achieved in 7 iterations
Writing output data file B2Mo.save
init_run : 0.54s CPU 0.61s WALL ( 1 calls)
electrons : 9.88s CPU 10.37s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.44s CPU 0.48s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 8.39s CPU 8.78s WALL ( 7 calls)
sum_band : 1.35s CPU 1.42s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.01s CPU 0.01s WALL ( 8 calls)
newd : 0.12s CPU 0.13s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.02s WALL ( 900 calls)
cegterg : 8.21s CPU 8.46s WALL ( 420 calls)
Called by sum_band:
sum_band:bec : 0.44s CPU 0.48s WALL ( 420 calls)
addusdens : 0.05s CPU 0.05s WALL ( 7 calls)
Called by *egterg:
h_psi : 4.59s CPU 4.74s WALL ( 1509 calls)
s_psi : 0.16s CPU 0.19s WALL ( 1509 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1029 calls)
cdiaghg : 3.28s CPU 3.34s WALL ( 1449 calls)
cegterg:over : 0.20s CPU 0.21s WALL ( 1029 calls)
cegterg:upda : 0.13s CPU 0.14s WALL ( 1029 calls)
cegterg:last : 0.06s CPU 0.07s WALL ( 420 calls)
cdiaghg:chol : 0.20s CPU 0.18s WALL ( 1449 calls)
cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1449 calls)
cdiaghg:para : 0.26s CPU 0.24s WALL ( 2898 calls)
Called by h_psi:
h_psi:vloc : 4.14s CPU 4.24s WALL ( 1509 calls)
h_psi:vnl : 0.45s CPU 0.49s WALL ( 1509 calls)
add_vuspsi : 0.26s CPU 0.26s WALL ( 1509 calls)
General routines
calbec : 0.24s CPU 0.29s WALL ( 1929 calls)
fft : 0.01s CPU 0.02s WALL ( 232 calls)
ffts : 0.00s CPU 0.00s WALL ( 60 calls)
fftw : 4.60s CPU 4.77s WALL ( 152180 calls)
interpolate : 0.00s CPU 0.01s WALL ( 60 calls)
Parallel routines
fft_scatter : 2.60s CPU 2.75s WALL ( 152472 calls)
PWSCF : 12.57s CPU 14.43s WALL
This run was terminated on: 13:42:17 3Jan2017
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JOB DONE.
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