Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:14
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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 17 15 5 295 239 43
Max 19 16 6 297 254 48
Sum 649 559 187 10657 8801 1639
bravais-lattice index = 14
lattice parameter (alat) = 6.6011 a.u.
unit-cell volume = 203.3917 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 14.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 212.0000 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)= 6.601096 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
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 1281 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Pb 14.00 207.20000 Pb( 1.00)
12 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 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) = ( -1 1 0 )
( -1 0 0 )
( -1 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) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 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 [0,1,0]
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 [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
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 )
( -1 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. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 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. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -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) = ( 0 1 0 )
( 1 0 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) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 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_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 85 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 0.1360828), wk = 0.0027435
k( 3) = ( 0.0000000 0.0000000 0.2721655), wk = 0.0027435
k( 4) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0027435
k( 5) = ( 0.0000000 0.0000000 0.5443311), wk = 0.0027435
k( 6) = ( 0.0000000 0.1283001 -0.0453609), wk = 0.0082305
k( 7) = ( 0.0000000 0.1283001 0.0907218), wk = 0.0082305
k( 8) = ( 0.0000000 0.1283001 0.2268046), wk = 0.0082305
k( 9) = ( 0.0000000 0.1283001 0.3628874), wk = 0.0082305
k( 10) = ( 0.0000000 0.1283001 0.4989701), wk = 0.0082305
k( 11) = ( 0.0000000 0.1283001 -0.5896920), wk = 0.0082305
k( 12) = ( 0.0000000 0.1283001 -0.4536092), wk = 0.0082305
k( 13) = ( 0.0000000 0.1283001 -0.3175264), wk = 0.0082305
k( 14) = ( 0.0000000 0.1283001 -0.1814437), wk = 0.0082305
k( 15) = ( 0.0000000 0.2566001 -0.0907218), wk = 0.0082305
k( 16) = ( 0.0000000 0.2566001 0.0453609), wk = 0.0082305
k( 17) = ( 0.0000000 0.2566001 0.1814437), wk = 0.0082305
k( 18) = ( 0.0000000 0.2566001 0.3175264), wk = 0.0082305
k( 19) = ( 0.0000000 0.2566001 0.4536092), wk = 0.0082305
k( 20) = ( 0.0000000 0.2566001 -0.6350529), wk = 0.0082305
k( 21) = ( 0.0000000 0.2566001 -0.4989701), wk = 0.0082305
k( 22) = ( 0.0000000 0.2566001 -0.3628874), wk = 0.0082305
k( 23) = ( 0.0000000 0.2566001 -0.2268046), wk = 0.0082305
k( 24) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0082305
k( 25) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0082305
k( 26) = ( 0.0000000 0.3849002 0.1360828), wk = 0.0082305
k( 27) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0082305
k( 28) = ( 0.0000000 0.3849002 0.4082483), wk = 0.0082305
k( 29) = ( 0.0000000 0.3849002 -0.6804138), wk = 0.0082305
k( 30) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0082305
k( 31) = ( 0.0000000 0.3849002 -0.4082483), wk = 0.0082305
k( 32) = ( 0.0000000 0.3849002 -0.2721655), wk = 0.0082305
k( 33) = ( 0.0000000 0.5132002 -0.1814437), wk = 0.0082305
k( 34) = ( 0.0000000 0.5132002 -0.0453609), wk = 0.0082305
k( 35) = ( 0.0000000 0.5132002 0.0907218), wk = 0.0082305
k( 36) = ( 0.0000000 0.5132002 0.2268046), wk = 0.0082305
k( 37) = ( 0.0000000 0.5132002 0.3628874), wk = 0.0082305
k( 38) = ( 0.0000000 0.5132002 -0.7257747), wk = 0.0082305
k( 39) = ( 0.0000000 0.5132002 -0.5896920), wk = 0.0082305
k( 40) = ( 0.0000000 0.5132002 -0.4536092), wk = 0.0082305
k( 41) = ( 0.0000000 0.5132002 -0.3175264), wk = 0.0082305
k( 42) = ( 0.1111111 0.1924501 -0.1360828), wk = 0.0164609
k( 43) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0082305
k( 44) = ( 0.1111111 0.1924501 0.2721655), wk = 0.0164609
k( 45) = ( 0.1111111 0.1924501 0.4082483), wk = 0.0164609
k( 46) = ( 0.1111111 0.1924501 -0.6804138), wk = 0.0164609
k( 47) = ( 0.1111111 0.3207501 -0.1814437), wk = 0.0164609
k( 48) = ( 0.1111111 0.3207501 -0.0453609), wk = 0.0164609
k( 49) = ( 0.1111111 0.3207501 0.0907218), wk = 0.0164609
k( 50) = ( 0.1111111 0.3207501 0.2268046), wk = 0.0164609
k( 51) = ( 0.1111111 0.3207501 0.3628874), wk = 0.0164609
k( 52) = ( 0.1111111 0.3207501 -0.7257747), wk = 0.0164609
k( 53) = ( 0.1111111 0.3207501 -0.5896920), wk = 0.0164609
k( 54) = ( 0.1111111 0.3207501 -0.4536092), wk = 0.0164609
k( 55) = ( 0.1111111 0.3207501 -0.3175264), wk = 0.0164609
k( 56) = ( 0.1111111 0.4490502 -0.2268046), wk = 0.0164609
k( 57) = ( 0.1111111 0.4490502 -0.0907218), wk = 0.0164609
k( 58) = ( 0.1111111 0.4490502 0.0453609), wk = 0.0164609
k( 59) = ( 0.1111111 0.4490502 0.1814437), wk = 0.0164609
k( 60) = ( 0.1111111 0.4490502 0.3175264), wk = 0.0164609
k( 61) = ( 0.1111111 0.4490502 -0.7711357), wk = 0.0164609
k( 62) = ( 0.1111111 0.4490502 -0.6350529), wk = 0.0164609
k( 63) = ( 0.1111111 0.4490502 -0.4989701), wk = 0.0164609
k( 64) = ( 0.1111111 0.4490502 -0.3628874), wk = 0.0164609
k( 65) = ( 0.1111111 -0.5773503 0.1360828), wk = 0.0164609
k( 66) = ( 0.1111111 -0.5773503 0.4082483), wk = 0.0164609
k( 67) = ( 0.1111111 -0.5773503 0.5443311), wk = 0.0164609
k( 68) = ( 0.1111111 -0.5773503 0.6804138), wk = 0.0164609
k( 69) = ( 0.1111111 -0.5773503 -0.4082483), wk = 0.0082305
k( 70) = ( 0.2222222 0.3849002 -0.2721655), wk = 0.0164609
k( 71) = ( 0.2222222 0.3849002 -0.1360828), wk = 0.0164609
k( 72) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0082305
k( 73) = ( 0.2222222 0.3849002 -0.8164966), wk = 0.0164609
k( 74) = ( 0.2222222 0.3849002 -0.6804138), wk = 0.0164609
k( 75) = ( 0.2222222 -0.6415003 0.0907218), wk = 0.0164609
k( 76) = ( 0.2222222 -0.6415003 0.2268046), wk = 0.0164609
k( 77) = ( 0.2222222 -0.6415003 0.3628874), wk = 0.0164609
k( 78) = ( 0.2222222 -0.6415003 0.4989701), wk = 0.0164609
k( 79) = ( 0.2222222 -0.6415003 0.6350529), wk = 0.0164609
k( 80) = ( 0.2222222 -0.6415003 -0.4536092), wk = 0.0164609
k( 81) = ( 0.2222222 -0.6415003 -0.3175264), wk = 0.0164609
k( 82) = ( 0.2222222 -0.6415003 -0.1814437), wk = 0.0164609
k( 83) = ( 0.2222222 -0.6415003 -0.0453609), wk = 0.0164609
k( 84) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0082305
k( 85) = ( 0.3333333 -0.5773503 0.1360828), wk = 0.0164609
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 = 0.0082305
k( 8) = ( 0.0000000 0.1111111 0.2222222), wk = 0.0082305
k( 9) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0082305
k( 10) = ( 0.0000000 0.1111111 0.4444444), wk = 0.0082305
k( 11) = ( 0.0000000 0.1111111 -0.4444444), wk = 0.0082305
k( 12) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0082305
k( 13) = ( 0.0000000 0.1111111 -0.2222222), wk = 0.0082305
k( 14) = ( 0.0000000 0.1111111 -0.1111111), wk = 0.0082305
k( 15) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0082305
k( 16) = ( 0.0000000 0.2222222 0.1111111), wk = 0.0082305
k( 17) = ( 0.0000000 0.2222222 0.2222222), wk = 0.0082305
k( 18) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0082305
k( 19) = ( 0.0000000 0.2222222 0.4444444), wk = 0.0082305
k( 20) = ( 0.0000000 0.2222222 -0.4444444), wk = 0.0082305
k( 21) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0082305
k( 22) = ( 0.0000000 0.2222222 -0.2222222), wk = 0.0082305
k( 23) = ( 0.0000000 0.2222222 -0.1111111), wk = 0.0082305
k( 24) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0082305
k( 25) = ( 0.0000000 0.3333333 0.1111111), wk = 0.0082305
k( 26) = ( 0.0000000 0.3333333 0.2222222), wk = 0.0082305
k( 27) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0082305
k( 28) = ( 0.0000000 0.3333333 0.4444444), wk = 0.0082305
k( 29) = ( 0.0000000 0.3333333 -0.4444444), wk = 0.0082305
k( 30) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0082305
k( 31) = ( 0.0000000 0.3333333 -0.2222222), wk = 0.0082305
k( 32) = ( 0.0000000 0.3333333 -0.1111111), wk = 0.0082305
k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0082305
k( 34) = ( 0.0000000 0.4444444 0.1111111), wk = 0.0082305
k( 35) = ( 0.0000000 0.4444444 0.2222222), wk = 0.0082305
k( 36) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0082305
k( 37) = ( 0.0000000 0.4444444 0.4444444), wk = 0.0082305
k( 38) = ( 0.0000000 0.4444444 -0.4444444), wk = 0.0082305
k( 39) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0082305
k( 40) = ( 0.0000000 0.4444444 -0.2222222), wk = 0.0082305
k( 41) = ( 0.0000000 0.4444444 -0.1111111), wk = 0.0082305
k( 42) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0164609
k( 43) = ( 0.1111111 0.2222222 0.1111111), wk = 0.0082305
k( 44) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0164609
k( 45) = ( 0.1111111 0.2222222 0.4444444), wk = 0.0164609
k( 46) = ( 0.1111111 0.2222222 -0.4444444), wk = 0.0164609
k( 47) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0164609
k( 48) = ( 0.1111111 0.3333333 0.1111111), wk = 0.0164609
k( 49) = ( 0.1111111 0.3333333 0.2222222), wk = 0.0164609
k( 50) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0164609
k( 51) = ( 0.1111111 0.3333333 0.4444444), wk = 0.0164609
k( 52) = ( 0.1111111 0.3333333 -0.4444444), wk = 0.0164609
k( 53) = ( 0.1111111 0.3333333 -0.3333333), wk = 0.0164609
k( 54) = ( 0.1111111 0.3333333 -0.2222222), wk = 0.0164609
k( 55) = ( 0.1111111 0.3333333 -0.1111111), wk = 0.0164609
k( 56) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0164609
k( 57) = ( 0.1111111 0.4444444 0.1111111), wk = 0.0164609
k( 58) = ( 0.1111111 0.4444444 0.2222222), wk = 0.0164609
k( 59) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0164609
k( 60) = ( 0.1111111 0.4444444 0.4444444), wk = 0.0164609
k( 61) = ( 0.1111111 0.4444444 -0.4444444), wk = 0.0164609
k( 62) = ( 0.1111111 0.4444444 -0.3333333), wk = 0.0164609
k( 63) = ( 0.1111111 0.4444444 -0.2222222), wk = 0.0164609
k( 64) = ( 0.1111111 0.4444444 -0.1111111), wk = 0.0164609
k( 65) = ( 0.1111111 -0.4444444 -0.0000000), wk = 0.0164609
k( 66) = ( 0.1111111 -0.4444444 0.2222222), wk = 0.0164609
k( 67) = ( 0.1111111 -0.4444444 0.3333333), wk = 0.0164609
k( 68) = ( 0.1111111 -0.4444444 0.4444444), wk = 0.0164609
k( 69) = ( 0.1111111 -0.4444444 -0.4444444), wk = 0.0082305
k( 70) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0164609
k( 71) = ( 0.2222222 0.4444444 0.1111111), wk = 0.0164609
k( 72) = ( 0.2222222 0.4444444 0.2222222), wk = 0.0082305
k( 73) = ( 0.2222222 0.4444444 -0.4444444), wk = 0.0164609
k( 74) = ( 0.2222222 0.4444444 -0.3333333), wk = 0.0164609
k( 75) = ( 0.2222222 -0.4444444 0.0000000), wk = 0.0164609
k( 76) = ( 0.2222222 -0.4444444 0.1111111), wk = 0.0164609
k( 77) = ( 0.2222222 -0.4444444 0.2222222), wk = 0.0164609
k( 78) = ( 0.2222222 -0.4444444 0.3333333), wk = 0.0164609
k( 79) = ( 0.2222222 -0.4444444 0.4444444), wk = 0.0164609
k( 80) = ( 0.2222222 -0.4444444 -0.4444444), wk = 0.0164609
k( 81) = ( 0.2222222 -0.4444444 -0.3333333), wk = 0.0164609
k( 82) = ( 0.2222222 -0.4444444 -0.2222222), wk = 0.0164609
k( 83) = ( 0.2222222 -0.4444444 -0.1111111), wk = 0.0164609
k( 84) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0082305
k( 85) = ( 0.3333333 -0.3333333 0.1111111), wk = 0.0164609
Dense grid: 10657 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 8801 G-vectors FFT dimensions: ( 30, 30, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.02 Mb ( 72, 22)
NL pseudopotentials 0.02 Mb ( 36, 34)
Each V/rho on FFT grid 0.02 Mb ( 1024)
Each G-vector array 0.00 Mb ( 297)
G-vector shells 0.00 Mb ( 119)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.10 Mb ( 72, 88)
Each subspace H/S matrix 0.01 Mb ( 22, 22)
Each <psi_i|beta_j> matrix 0.02 Mb ( 34, 2, 22)
Arrays for rho mixing 0.12 Mb ( 1024, 8)
Initial potential from superposition of free atoms
starting charge 13.99897, renormalised to 14.00000
Starting wfc are 18 randomized atomic wfcs + 4 random wfc
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 12.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.54E-05, avg # of iterations = 3.5
total cpu time spent up to now is 5.9 secs
total energy = -135.01521413 Ry
Harris-Foulkes estimate = -135.01720276 Ry
estimated scf accuracy < 0.00487759 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.48E-05, avg # of iterations = 2.0
total cpu time spent up to now is 7.4 secs
total energy = -135.01575987 Ry
Harris-Foulkes estimate = -135.01589810 Ry
estimated scf accuracy < 0.00036235 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-06, avg # of iterations = 2.5
total cpu time spent up to now is 9.2 secs
total energy = -135.01582167 Ry
Harris-Foulkes estimate = -135.01582855 Ry
estimated scf accuracy < 0.00002811 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-07, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
total energy = -135.01582641 Ry
Harris-Foulkes estimate = -135.01582619 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 2.3
total cpu time spent up to now is 12.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1067 PWs) bands (ev):
-7.0713 -7.0713 -7.0713 -7.0713 -4.5886 -4.5886 -4.4881 -4.4881
-4.4881 -4.4881 -0.4174 -0.4174 16.3730 16.3730 19.7323 19.7323
19.7323 19.7323 21.4123 21.4123 22.8121 22.8121
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1361 ( 1106 PWs) bands (ev):
-7.0692 -7.0692 -7.0612 -7.0612 -4.5752 -4.5752 -4.4971 -4.4971
-4.4716 -4.4716 -0.1788 -0.1788 15.4052 15.4052 18.0642 18.0642
19.3909 19.3909 20.9528 20.9528 23.7951 23.7951
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2722 ( 1104 PWs) bands (ev):
-7.0647 -7.0647 -7.0372 -7.0372 -4.5488 -4.5488 -4.5145 -4.5145
-4.4284 -4.4284 0.5370 0.5370 12.6083 12.6083 16.8960 16.8960
18.7368 18.7368 20.5536 20.5536 23.4336 23.4337
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4082 ( 1089 PWs) bands (ev):
-7.0608 -7.0608 -7.0125 -7.0125 -4.5617 -4.5617 -4.4936 -4.4936
-4.3764 -4.3764 1.6909 1.6909 9.6313 9.6313 16.2422 16.2422
18.1607 18.1607 20.4424 20.4424 22.1166 22.1166
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5443 ( 1113 PWs) bands (ev):
-7.0590 -7.0590 -6.9978 -6.9978 -4.5807 -4.5807 -4.4701 -4.4701
-4.3408 -4.3408 2.9871 2.9871 7.3694 7.3694 15.8905 15.8905
17.8329 17.8329 20.6407 20.6407 21.1917 21.1917
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.0454 ( 1106 PWs) bands (ev):
-7.0692 -7.0692 -7.0612 -7.0612 -4.5752 -4.5752 -4.4971 -4.4971
-4.4716 -4.4716 -0.1788 -0.1788 15.4052 15.4052 18.0642 18.0642
19.3909 19.3909 20.9528 20.9528 23.7951 23.7951
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.0907 ( 1110 PWs) bands (ev):
-7.0673 -7.0673 -7.0591 -7.0591 -4.5733 -4.5733 -4.4883 -4.4883
-4.4751 -4.4751 -0.0994 -0.0994 15.4318 15.4318 17.9745 17.9745
18.3919 18.3919 20.4579 20.4579 23.0527 23.0527
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.2268 ( 1107 PWs) bands (ev):
-7.0626 -7.0626 -7.0411 -7.0411 -4.5556 -4.5556 -4.5000 -4.5000
-4.4391 -4.4391 0.4573 0.4573 13.5793 13.5793 16.3627 16.3627
17.7637 17.7637 20.5825 20.5825 21.8037 21.8037
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.3629 ( 1105 PWs) bands (ev):
-7.0571 -7.0571 -7.0178 -7.0178 -4.5511 -4.5511 -4.4952 -4.4952
-4.3920 -4.3920 1.4700 1.4700 10.7047 10.7047 15.5053 15.5053
17.0395 17.0395 20.0101 20.0101 22.6489 22.6489
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.4990 ( 1109 PWs) bands (ev):
-7.0536 -7.0536 -7.0002 -7.0002 -4.5660 -4.5660 -4.4700 -4.4700
-4.3573 -4.3573 2.7744 2.7744 8.1849 8.1849 14.9626 14.9626
16.5976 16.5976 19.6509 19.6509 22.7293 22.7293
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.5897 ( 1100 PWs) bands (ev):
-7.0526 -7.0526 -6.9952 -6.9952 -4.5701 -4.5701 -4.4611 -4.4611
-4.3498 -4.3498 3.3950 3.3950 7.2554 7.2554 14.6142 14.6142
16.7194 16.7194 19.8147 19.8147 22.3030 22.3030
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.4536 ( 1111 PWs) bands (ev):
-7.0542 -7.0542 -7.0047 -7.0047 -4.5569 -4.5569 -4.4793 -4.4793
-4.3713 -4.3713 2.3314 2.3314 8.9463 8.9463 14.5795 14.5795
17.3643 17.3643 20.4618 20.4618 22.0341 22.0341
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.3175 ( 1107 PWs) bands (ev):
-7.0586 -7.0586 -7.0254 -7.0254 -4.5373 -4.5373 -4.5113 -4.5113
-4.4107 -4.4107 1.0853 1.0853 11.6511 11.6511 15.0082 15.0082
18.2670 18.2670 21.4919 21.4919 22.0505 22.0505
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283-0.1814 ( 1113 PWs) bands (ev):
-7.0649 -7.0649 -7.0479 -7.0479 -4.5570 -4.5570 -4.5053 -4.5053
-4.4505 -4.4505 0.2192 0.2192 14.1761 14.1761 16.3235 16.3235
18.9403 18.9403 21.5414 21.5414 23.2330 23.2330
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.0907 ( 1104 PWs) bands (ev):
-7.0647 -7.0647 -7.0372 -7.0372 -4.5488 -4.5488 -4.5145 -4.5145
-4.4284 -4.4284 0.5370 0.5370 12.6083 12.6083 16.8960 16.8960
18.7368 18.7368 20.5536 20.5536 23.4336 23.4337
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.0454 ( 1107 PWs) bands (ev):
-7.0626 -7.0626 -7.0411 -7.0411 -4.5556 -4.5556 -4.5000 -4.5000
-4.4391 -4.4391 0.4573 0.4573 13.5793 13.5793 16.3627 16.3627
17.7637 17.7637 20.5825 20.5825 21.8037 21.8037
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.1814 ( 1106 PWs) bands (ev):
-7.0586 -7.0586 -7.0317 -7.0317 -4.5585 -4.5585 -4.4906 -4.4906
-4.4143 -4.4143 0.8526 0.8526 13.4858 13.4858 15.5733 15.5733
16.4251 16.4251 19.2857 19.2857 19.7584 19.7584
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.3175 ( 1099 PWs) bands (ev):
-7.0523 -7.0523 -7.0158 -7.0158 -4.5542 -4.5542 -4.4892 -4.4892
-4.3714 -4.3714 1.7069 1.7069 11.6267 11.6267 14.3402 14.3402
15.5394 15.5394 18.7724 18.7724 20.1919 20.1919
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.4536 ( 1103 PWs) bands (ev):
-7.0447 -7.0447 -7.0016 -7.0016 -4.5526 -4.5526 -4.4723 -4.4723
-4.3500 -4.3500 2.9084 2.9084 9.3320 9.3320 13.1836 13.1836
15.0823 15.0823 18.4726 18.4726 22.5195 22.5195
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.6351 ( 1109 PWs) bands (ev):
-7.0403 -7.0403 -6.9938 -6.9938 -4.5483 -4.5483 -4.4517 -4.4517
-4.3613 -4.3613 3.8614 3.8614 7.9220 7.9220 12.2793 12.2793
15.3359 15.3359 18.6353 18.6353 24.6657 24.6657
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.4990 ( 1113 PWs) bands (ev):
-7.0413 -7.0413 -6.9970 -6.9970 -4.5378 -4.5378 -4.4524 -4.4524
-4.3877 -4.3877 3.2804 3.2804 8.8012 8.8012 11.8982 11.8982
16.1492 16.1492 19.2238 19.2238 24.2339 24.2340
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.3629 ( 1097 PWs) bands (ev):
-7.0483 -7.0483 -7.0100 -7.0100 -4.5271 -4.5271 -4.4898 -4.4898
-4.3986 -4.3986 2.0616 2.0616 10.6196 10.6196 12.5795 12.5795
17.3019 17.3019 20.2409 20.2409 23.5179 23.5179
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566-0.2268 ( 1107 PWs) bands (ev):
-7.0586 -7.0586 -7.0254 -7.0254 -4.5373 -4.5373 -4.5113 -4.5113
-4.4107 -4.4107 1.0853 1.0853 11.6511 11.6511 15.0082 15.0082
18.2670 18.2670 21.4919 21.4919 22.0505 22.0505
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.1361 ( 1089 PWs) bands (ev):
-7.0608 -7.0608 -7.0125 -7.0125 -4.5617 -4.5617 -4.4936 -4.4936
-4.3764 -4.3764 1.6909 1.6909 9.6313 9.6313 16.2422 16.2422
18.1607 18.1607 20.4424 20.4424 22.1166 22.1166
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 1105 PWs) bands (ev):
-7.0571 -7.0571 -7.0178 -7.0178 -4.5511 -4.5511 -4.4952 -4.4952
-4.3920 -4.3920 1.4700 1.4700 10.7047 10.7047 15.5053 15.5053
17.0395 17.0395 20.0101 20.0101 22.6489 22.6489
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.1361 ( 1099 PWs) bands (ev):
-7.0523 -7.0523 -7.0158 -7.0158 -4.5542 -4.5542 -4.4892 -4.4892
-4.3714 -4.3714 1.7069 1.7069 11.6267 11.6267 14.3402 14.3402
15.5394 15.5394 18.7724 18.7724 20.1919 20.1919
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.2722 ( 1110 PWs) bands (ev):
-7.0507 -7.0507 -7.0066 -7.0066 -4.5580 -4.5580 -4.4928 -4.4928
-4.3209 -4.3209 2.3950 2.3950 10.9640 10.9640 13.7258 13.7258
14.9129 14.9129 17.7331 17.7331 18.4933 18.4933
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.4082 ( 1108 PWs) bands (ev):
-7.0444 -7.0444 -6.9984 -6.9984 -4.5544 -4.5544 -4.4878 -4.4878
-4.2949 -4.2949 3.4360 3.4360 9.5196 9.5196 12.5626 12.5626
14.1579 14.1579 17.6518 17.6518 19.4656 19.4656
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.6804 ( 1114 PWs) bands (ev):
-7.0354 -7.0354 -6.9937 -6.9937 -4.5415 -4.5415 -4.4751 -4.4751
-4.3140 -4.3140 4.3830 4.3830 8.6229 8.6229 10.8568 10.8568
14.2408 14.2408 17.8339 17.8339 22.0861 22.0861
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
k = 0.0000 0.3849-0.5443 ( 1125 PWs) bands (ev):
-7.0331 -7.0331 -6.9927 -6.9927 -4.5315 -4.5315 -4.4519 -4.4519
-4.3655 -4.3655 4.2343 4.2343 8.9999 8.9999 10.0342 10.0342
14.9838 14.9838 18.3393 18.3393 25.2510 25.2510
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
k = 0.0000 0.3849-0.4082 ( 1113 PWs) bands (ev):
-7.0413 -7.0413 -6.9970 -6.9970 -4.5378 -4.5378 -4.4524 -4.4524
-4.3877 -4.3877 3.2804 3.2804 8.8012 8.8012 11.8982 11.8982
16.1492 16.1492 19.2238 19.2238 24.2339 24.2340
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.2722 ( 1111 PWs) bands (ev):
-7.0542 -7.0542 -7.0047 -7.0047 -4.5569 -4.5569 -4.4793 -4.4793
-4.3713 -4.3713 2.3314 2.3314 8.9463 8.9463 14.5795 14.5795
17.3643 17.3643 20.4618 20.4618 22.0341 22.0341
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.1814 ( 1113 PWs) bands (ev):
-7.0590 -7.0590 -6.9978 -6.9978 -4.5807 -4.5807 -4.4701 -4.4701
-4.3408 -4.3408 2.9871 2.9871 7.3694 7.3694 15.8905 15.8905
17.8329 17.8329 20.6407 20.6407 21.1917 21.1917
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.0454 ( 1109 PWs) bands (ev):
-7.0536 -7.0536 -7.0002 -7.0002 -4.5660 -4.5660 -4.4700 -4.4700
-4.3573 -4.3573 2.7744 2.7744 8.1849 8.1849 14.9626 14.9626
16.5976 16.5976 19.6509 19.6509 22.7293 22.7293
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.0907 ( 1103 PWs) bands (ev):
-7.0447 -7.0447 -7.0016 -7.0016 -4.5526 -4.5526 -4.4723 -4.4723
-4.3500 -4.3500 2.9084 2.9084 9.3320 9.3320 13.1836 13.1836
15.0823 15.0823 18.4726 18.4726 22.5195 22.5195
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.2268 ( 1108 PWs) bands (ev):
-7.0444 -7.0444 -6.9984 -6.9984 -4.5544 -4.5544 -4.4878 -4.4878
-4.2949 -4.2949 3.4360 3.4360 9.5196 9.5196 12.5626 12.5626
14.1579 14.1579 17.6518 17.6518 19.4656 19.4656
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.3629 ( 1102 PWs) bands (ev):
-7.0467 -7.0467 -6.9941 -6.9941 -4.5591 -4.5591 -4.4920 -4.4920
-4.2538 -4.2538 4.2342 4.2342 8.4043 8.4043 12.8275 12.8275
14.1066 14.1066 16.8750 16.8750 18.1043 18.1043
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.7258 ( 1118 PWs) bands (ev):
-7.0417 -7.0417 -6.9929 -6.9929 -4.5523 -4.5523 -4.4894 -4.4894
-4.2621 -4.2621 4.7181 4.7181 8.0228 8.0228 11.9537 11.9537
13.7240 13.7240 17.3149 17.3149 19.2323 19.2323
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.5897 ( 1114 PWs) bands (ev):
-7.0354 -7.0354 -6.9937 -6.9937 -4.5415 -4.5415 -4.4751 -4.4751
-4.3140 -4.3140 4.3830 4.3830 8.6229 8.6229 10.8568 10.8568
14.2408 14.2408 17.8339 17.8339 22.0861 22.0861
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
k = 0.0000 0.5132-0.4536 ( 1109 PWs) bands (ev):
-7.0403 -7.0403 -6.9938 -6.9938 -4.5483 -4.5483 -4.4517 -4.4517
-4.3613 -4.3613 3.8614 3.8614 7.9220 7.9220 12.2793 12.2793
15.3359 15.3359 18.6353 18.6353 24.6657 24.6657
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132-0.3175 ( 1100 PWs) bands (ev):
-7.0526 -7.0526 -6.9952 -6.9952 -4.5701 -4.5701 -4.4611 -4.4611
-4.3498 -4.3498 3.3950 3.3950 7.2554 7.2554 14.6142 14.6142
16.7194 16.7194 19.8147 19.8147 22.3030 22.3031
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.1361 ( 1107 PWs) bands (ev):
-7.0626 -7.0626 -7.0411 -7.0411 -4.5556 -4.5556 -4.5000 -4.5000
-4.4391 -4.4391 0.4573 0.4573 13.5793 13.5793 16.3627 16.3627
17.7637 17.7637 20.5825 20.5825 21.8037 21.8037
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 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 ( 1113 PWs) bands (ev):
-7.0649 -7.0649 -7.0479 -7.0479 -4.5570 -4.5570 -4.5053 -4.5053
-4.4505 -4.4505 0.2192 0.2192 14.1761 14.1761 16.3235 16.3235
18.9403 18.9403 21.5414 21.5414 23.2330 23.2330
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 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 0.2722 ( 1104 PWs) bands (ev):
-7.0556 -7.0556 -7.0252 -7.0252 -4.5456 -4.5456 -4.4969 -4.4969
-4.4081 -4.4081 1.1642 1.1642 12.2654 12.2654 14.4030 14.4030
17.0844 17.0844 20.6799 20.6799 21.0821 21.0821
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 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 0.4082 ( 1108 PWs) bands (ev):
-7.0479 -7.0479 -7.0075 -7.0075 -4.5455 -4.5455 -4.4771 -4.4771
-4.3804 -4.3804 2.2814 2.2814 10.0339 10.0339 13.3247 13.3247
16.0234 16.0234 20.2768 20.2768 22.4833 22.4833
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.6804 ( 1111 PWs) bands (ev):
-7.0434 -7.0434 -6.9958 -6.9958 -4.5529 -4.5529 -4.4517 -4.4517
-4.3680 -4.3680 3.4868 3.4868 8.0332 8.0332 13.0536 13.0536
15.2702 15.2702 20.0675 20.0676 22.3678 22.3678
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.1814 ( 1105 PWs) bands (ev):
-7.0571 -7.0571 -7.0178 -7.0178 -4.5511 -4.5511 -4.4952 -4.4952
-4.3920 -4.3920 1.4700 1.4700 10.7047 10.7047 15.5053 15.5053
17.0395 17.0395 20.0101 20.0101 22.6489 22.6489
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.0454 ( 1107 PWs) bands (ev):
-7.0586 -7.0586 -7.0254 -7.0254 -4.5373 -4.5373 -4.5113 -4.5113
-4.4107 -4.4107 1.0853 1.0853 11.6511 11.6511 15.0082 15.0082
18.2670 18.2670 21.4919 21.4919 22.0505 22.0505
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.0907 ( 1104 PWs) bands (ev):
-7.0556 -7.0556 -7.0252 -7.0252 -4.5456 -4.5456 -4.4969 -4.4969
-4.4081 -4.4081 1.1642 1.1642 12.2654 12.2654 14.4030 14.4030
17.0844 17.0844 20.6799 20.6799 21.0821 21.0821
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.2268 ( 1099 PWs) bands (ev):
-7.0523 -7.0523 -7.0158 -7.0158 -4.5543 -4.5543 -4.4892 -4.4892
-4.3714 -4.3714 1.7069 1.7069 11.6267 11.6267 14.3402 14.3402
15.5394 15.5394 18.7724 18.7724 20.1919 20.1919
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.3629 ( 1096 PWs) bands (ev):
-7.0448 -7.0448 -7.0049 -7.0049 -4.5518 -4.5518 -4.4812 -4.4812
-4.3408 -4.3408 2.6642 2.6642 10.4401 10.4401 12.8915 12.8915
14.3823 14.3823 19.2764 19.2764 20.2039 20.2039
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.7258 ( 1099 PWs) bands (ev):
-7.0352 -7.0352 -6.9972 -6.9972 -4.5472 -4.5472 -4.4603 -4.4603
-4.3417 -4.3417 3.8076 3.8076 9.0219 9.0219 11.6781 11.6781
13.6214 13.6214 19.5899 19.5899 22.3515 22.3515
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.5897 ( 1107 PWs) bands (ev):
-7.0312 -7.0312 -6.9945 -6.9945 -4.5419 -4.5419 -4.4370 -4.4370
-4.3700 -4.3700 4.2502 4.2502 8.5652 8.5652 10.9160 10.9160
13.8377 13.8377 19.9687 19.9687 23.7519 23.7519
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
k = 0.1111 0.3208-0.4536 ( 1106 PWs) bands (ev):
-7.0365 -7.0365 -6.9985 -6.9985 -4.5394 -4.5394 -4.4454 -4.4454
-4.3849 -4.3849 3.3838 3.3838 9.4916 9.4916 11.2072 11.2072
14.7481 14.7481 20.5508 20.5508 23.2692 23.2693
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 0.2083 0.2083
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.3175 ( 1108 PWs) bands (ev):
-7.0479 -7.0479 -7.0075 -7.0075 -4.5455 -4.5455 -4.4771 -4.4771
-4.3804 -4.3804 2.2814 2.2814 10.0339 10.0339 13.3247 13.3247
16.0234 16.0234 20.2768 20.2768 22.4833 22.4833
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.2268 ( 1109 PWs) bands (ev):
-7.0536 -7.0536 -7.0002 -7.0002 -4.5660 -4.5660 -4.4700 -4.4700
-4.3573 -4.3573 2.7744 2.7744 8.1849 8.1849 14.9626 14.9626
16.5976 16.5976 19.6509 19.6509 22.7293 22.7293
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.0907 ( 1111 PWs) bands (ev):
-7.0542 -7.0542 -7.0047 -7.0047 -4.5569 -4.5569 -4.4793 -4.4793
-4.3713 -4.3713 2.3314 2.3314 8.9463 8.9463 14.5795 14.5795
17.3643 17.3643 20.4618 20.4618 22.0341 22.0341
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.0454 ( 1108 PWs) bands (ev):
-7.0479 -7.0479 -7.0075 -7.0075 -4.5455 -4.5455 -4.4771 -4.4771
-4.3804 -4.3804 2.2814 2.2814 10.0339 10.0339 13.3247 13.3247
16.0234 16.0234 20.2768 20.2768 22.4833 22.4833
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.1814 ( 1096 PWs) bands (ev):
-7.0448 -7.0448 -7.0049 -7.0049 -4.5518 -4.5518 -4.4812 -4.4812
-4.3408 -4.3408 2.6642 2.6642 10.4401 10.4401 12.8915 12.8915
14.3823 14.3823 19.2764 19.2764 20.2039 20.2039
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.3175 ( 1108 PWs) bands (ev):
-7.0444 -7.0444 -6.9984 -6.9984 -4.5544 -4.5544 -4.4878 -4.4878
-4.2949 -4.2949 3.4360 3.4360 9.5196 9.5196 12.5626 12.5626
14.1579 14.1579 17.6518 17.6518 19.4656 19.4656
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.7711 ( 1098 PWs) bands (ev):
-7.0379 -7.0379 -6.9949 -6.9949 -4.5501 -4.5501 -4.4819 -4.4819
-4.2864 -4.2864 4.3560 4.3560 8.6207 8.6207 11.9502 11.9502
12.9540 12.9540 18.6485 18.6485 19.7544 19.7544
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.6351 ( 1110 PWs) bands (ev):
-7.0291 -7.0291 -6.9948 -6.9948 -4.5432 -4.5432 -4.4626 -4.4626
-4.3207 -4.3207 4.7235 4.7235 8.6941 8.6941 10.5519 10.5519
12.9127 12.9127 19.3595 19.3595 22.1618 22.1618
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
k = 0.1111 0.4491-0.4990 ( 1107 PWs) bands (ev):
-7.0312 -7.0312 -6.9945 -6.9945 -4.5419 -4.5419 -4.4370 -4.4370
-4.3700 -4.3700 4.2502 4.2502 8.5652 8.5652 10.9160 10.9160
13.8377 13.8377 19.9687 19.9687 23.7519 23.7519
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
k = 0.1111 0.4491-0.3629 ( 1111 PWs) bands (ev):
-7.0434 -7.0434 -6.9958 -6.9958 -4.5529 -4.5529 -4.4517 -4.4517
-4.3680 -4.3680 3.4868 3.4868 8.0332 8.0332 13.0536 13.0536
15.2702 15.2702 20.0675 20.0676 22.3678 22.3678
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.5774 0.1361 ( 1100 PWs) bands (ev):
-7.0526 -7.0526 -6.9952 -6.9952 -4.5701 -4.5701 -4.4611 -4.4611
-4.3498 -4.3498 3.3950 3.3950 7.2554 7.2554 14.6142 14.6142
16.7194 16.7194 19.8147 19.8147 22.3030 22.3031
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.5774 0.4082 ( 1111 PWs) bands (ev):
-7.0434 -7.0434 -6.9958 -6.9958 -4.5529 -4.5529 -4.4517 -4.4517
-4.3680 -4.3680 3.4868 3.4868 8.0332 8.0332 13.0536 13.0536
15.2702 15.2702 20.0675 20.0676 22.3678 22.3678
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.5774 0.5443 ( 1099 PWs) bands (ev):
-7.0352 -7.0352 -6.9972 -6.9972 -4.5472 -4.5472 -4.4603 -4.4603
-4.3417 -4.3417 3.8076 3.8076 9.0219 9.0219 11.6781 11.6781
13.6214 13.6214 19.5899 19.5899 22.3515 22.3515
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.5774 0.6804 ( 1098 PWs) bands (ev):
-7.0379 -7.0379 -6.9949 -6.9949 -4.5501 -4.5501 -4.4819 -4.4819
-4.2864 -4.2864 4.3560 4.3560 8.6207 8.6207 11.9502 11.9502
12.9540 12.9540 18.6485 18.6485 19.7544 19.7544
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111-0.5774-0.4082 ( 1118 PWs) bands (ev):
-7.0417 -7.0417 -6.9929 -6.9929 -4.5523 -4.5523 -4.4894 -4.4894
-4.2621 -4.2621 4.7181 4.7181 8.0228 8.0228 11.9537 11.9537
13.7240 13.7240 17.3149 17.3149 19.2323 19.2323
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.2722 ( 1103 PWs) bands (ev):
-7.0447 -7.0447 -7.0016 -7.0016 -4.5526 -4.5526 -4.4723 -4.4723
-4.3500 -4.3500 2.9084 2.9084 9.3320 9.3320 13.1836 13.1836
15.0823 15.0823 18.4726 18.4726 22.5195 22.5195
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.1361 ( 1108 PWs) bands (ev):
-7.0479 -7.0479 -7.0075 -7.0075 -4.5455 -4.5455 -4.4771 -4.4771
-4.3804 -4.3804 2.2814 2.2814 10.0339 10.0339 13.3247 13.3247
16.0234 16.0234 20.2768 20.2768 22.4833 22.4833
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 1097 PWs) bands (ev):
-7.0483 -7.0483 -7.0100 -7.0100 -4.5271 -4.5271 -4.4898 -4.4898
-4.3986 -4.3986 2.0616 2.0616 10.6196 10.6196 12.5795 12.5795
17.3019 17.3019 20.2409 20.2409 23.5179 23.5180
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.8165 ( 1099 PWs) bands (ev):
-7.0352 -7.0352 -6.9972 -6.9972 -4.5472 -4.5472 -4.4603 -4.4603
-4.3417 -4.3417 3.8076 3.8076 9.0219 9.0219 11.6781 11.6781
13.6214 13.6214 19.5899 19.5899 22.3515 22.3515
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.6804 ( 1114 PWs) bands (ev):
-7.0236 -7.0236 -6.9978 -6.9978 -4.5461 -4.5461 -4.4364 -4.4364
-4.3533 -4.3533 4.5973 4.5973 9.0825 9.0825 10.5469 10.5469
12.2173 12.2173 21.5565 21.5565 22.9258 22.9258
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
k = 0.2222-0.6415 0.0907 ( 1109 PWs) bands (ev):
-7.0403 -7.0403 -6.9938 -6.9938 -4.5483 -4.5483 -4.4517 -4.4517
-4.3613 -4.3613 3.8614 3.8614 7.9220 7.9220 12.2793 12.2793
15.3359 15.3359 18.6353 18.6353 24.6657 24.6657
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.6415 0.2268 ( 1111 PWs) bands (ev):
-7.0434 -7.0434 -6.9958 -6.9958 -4.5529 -4.5529 -4.4517 -4.4517
-4.3680 -4.3680 3.4868 3.4868 8.0332 8.0332 13.0536 13.0536
15.2702 15.2702 20.0675 20.0676 22.3678 22.3678
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.6415 0.3629 ( 1113 PWs) bands (ev):
-7.0413 -7.0413 -6.9970 -6.9970 -4.5378 -4.5378 -4.4524 -4.4524
-4.3877 -4.3877 3.2804 3.2804 8.8012 8.8012 11.8982 11.8982
16.1492 16.1492 19.2238 19.2238 24.2340 24.2340
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.6415 0.4990 ( 1106 PWs) bands (ev):
-7.0365 -7.0365 -6.9985 -6.9985 -4.5394 -4.5394 -4.4454 -4.4454
-4.3849 -4.3849 3.3838 3.3838 9.4916 9.4916 11.2072 11.2072
14.7481 14.7481 20.5508 20.5508 23.2691 23.2692
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 0.2083 0.2083
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.6415 0.6351 ( 1099 PWs) bands (ev):
-7.0352 -7.0352 -6.9972 -6.9972 -4.5472 -4.5472 -4.4603 -4.4603
-4.3417 -4.3417 3.8076 3.8076 9.0219 9.0219 11.6781 11.6781
13.6214 13.6214 19.5899 19.5899 22.3515 22.3515
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222-0.6415-0.4536 ( 1114 PWs) bands (ev):
-7.0354 -7.0354 -6.9937 -6.9937 -4.5415 -4.5415 -4.4751 -4.4751
-4.3140 -4.3140 4.3830 4.3830 8.6229 8.6229 10.8568 10.8568
14.2408 14.2408 17.8339 17.8339 22.0861 22.0861
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
k = 0.2222-0.6415-0.3175 ( 1110 PWs) bands (ev):
-7.0291 -7.0291 -6.9948 -6.9948 -4.5432 -4.5432 -4.4626 -4.4626
-4.3207 -4.3207 4.7235 4.7235 8.6941 8.6941 10.5519 10.5519
12.9127 12.9127 19.3595 19.3595 22.1618 22.1618
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
k = 0.2222-0.6415-0.1814 ( 1114 PWs) bands (ev):
-7.0236 -7.0236 -6.9978 -6.9978 -4.5461 -4.5461 -4.4364 -4.4364
-4.3533 -4.3533 4.5973 4.5973 9.0825 9.0825 10.5469 10.5469
12.2173 12.2173 21.5565 21.5565 22.9258 22.9258
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
k = 0.2222-0.6415-0.0454 ( 1107 PWs) bands (ev):
-7.0312 -7.0312 -6.9945 -6.9945 -4.5419 -4.5419 -4.4370 -4.4370
-4.3700 -4.3700 4.2502 4.2502 8.5652 8.5652 10.9160 10.9160
13.8377 13.8377 19.9687 19.9687 23.7519 23.7519
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
k = 0.3333-0.5774 0.0000 ( 1125 PWs) bands (ev):
-7.0331 -7.0331 -6.9927 -6.9927 -4.5315 -4.5315 -4.4519 -4.4519
-4.3655 -4.3655 4.2343 4.2343 8.9999 8.9999 10.0342 10.0342
14.9838 14.9838 18.3393 18.3393 25.2510 25.2510
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
k = 0.3333-0.5774 0.1361 ( 1107 PWs) bands (ev):
-7.0312 -7.0312 -6.9945 -6.9945 -4.5419 -4.5419 -4.4370 -4.4370
-4.3700 -4.3700 4.2502 4.2502 8.5652 8.5652 10.9160 10.9160
13.8377 13.8377 19.9687 19.9687 23.7519 23.7519
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
the Fermi energy is 11.1890 ev
! total energy = -135.01582646 Ry
Harris-Foulkes estimate = -135.01582646 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -33.11557623 Ry
hartree contribution = 26.66431684 Ry
xc contribution = -32.30332980 Ry
ewald contribution = -96.26120356 Ry
smearing contrib. (-TS) = -0.00003369 Ry
convergence has been achieved in 5 iterations
Writing output data file Pb.save
init_run : 0.67s CPU 0.74s WALL ( 1 calls)
electrons : 10.14s CPU 10.57s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.42s CPU 0.45s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 8.64s CPU 8.98s WALL ( 6 calls)
sum_band : 1.42s CPU 1.47s WALL ( 6 calls)
v_of_rho : 0.02s CPU 0.01s WALL ( 6 calls)
v_h : 0.00s CPU 0.00s WALL ( 6 calls)
v_xc : 0.01s CPU 0.00s WALL ( 6 calls)
newd : 0.07s CPU 0.07s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 1105 calls)
cegterg : 8.42s CPU 8.65s WALL ( 510 calls)
Called by sum_band:
sum_band:bec : 0.48s CPU 0.50s WALL ( 510 calls)
addusdens : 0.02s CPU 0.03s WALL ( 6 calls)
Called by *egterg:
h_psi : 4.72s CPU 4.86s WALL ( 1994 calls)
s_psi : 0.11s CPU 0.13s WALL ( 1994 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1399 calls)
cdiaghg : 3.40s CPU 3.43s WALL ( 1824 calls)
cegterg:over : 0.16s CPU 0.19s WALL ( 1399 calls)
cegterg:upda : 0.15s CPU 0.15s WALL ( 1399 calls)
cegterg:last : 0.08s CPU 0.07s WALL ( 511 calls)
cdiaghg:chol : 0.17s CPU 0.20s WALL ( 1824 calls)
cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1824 calls)
cdiaghg:para : 0.22s CPU 0.25s WALL ( 3648 calls)
Called by h_psi:
h_psi:vloc : 4.37s CPU 4.53s WALL ( 1994 calls)
h_psi:vnl : 0.34s CPU 0.32s WALL ( 1994 calls)
add_vuspsi : 0.18s CPU 0.17s WALL ( 1994 calls)
General routines
calbec : 0.18s CPU 0.19s WALL ( 2504 calls)
fft : 0.02s CPU 0.01s WALL ( 180 calls)
ffts : 0.00s CPU 0.00s WALL ( 48 calls)
fftw : 4.93s CPU 5.14s WALL ( 141496 calls)
interpolate : 0.00s CPU 0.01s WALL ( 48 calls)
Parallel routines
fft_scatter : 2.69s CPU 2.77s WALL ( 141724 calls)
PWSCF : 12.92s CPU 15.63s WALL
This run was terminated on: 21: 4:29 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=