Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:53
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 36 20 7 872 357 76
Max 37 21 8 877 374 80
Sum 1325 739 265 31515 13129 2795
bravais-lattice index = 14
lattice parameter (alat) = 7.4224 a.u.
unit-cell volume = 313.9194 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 3
number of electrons = 10.00
number of Kohn-Sham states= 18
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 327.0000 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)= 7.422403 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= -0.305231 celldm(5)= -0.305231 celldm(6)= -0.389539
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.389539 0.921010 0.000000 )
a(3) = ( -0.305231 -0.460505 0.833528 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.422947 0.599860 )
b(2) = ( 0.000000 1.085764 0.599860 )
b(3) = ( 0.000000 0.000000 1.199719 )
PseudoPot. # 1 for H read from file:
/users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 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
H 1.00 1.00790 H( 1.00)
C 4.00 12.01070 C( 1.00)
N 5.00 14.00670 N( 1.00)
2 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( 1 0 0 )
( 0 1 0 )
( -1 -1 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_s (m)
there are 4 classes and 2 irreducible representations
the character table:
E -E s -s
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E s -s
G_3 0.00 0.00 1.00 -1.00
G_4 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
s 2
inv. 180 deg rotation - cart. axis [0,0,1]
-s -2
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 150 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1499649), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.2999298), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.4498948), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.5998597), wk = 0.0019531
k( 6) = ( 0.0000000 0.1357206 0.0749825), wk = 0.0078125
k( 7) = ( 0.0000000 0.1357206 0.2249474), wk = 0.0078125
k( 8) = ( 0.0000000 0.1357206 0.3749123), wk = 0.0078125
k( 9) = ( 0.0000000 0.1357206 0.5248772), wk = 0.0078125
k( 10) = ( 0.0000000 0.2714411 0.1499649), wk = 0.0078125
k( 11) = ( 0.0000000 0.2714411 0.2999298), wk = 0.0078125
k( 12) = ( 0.0000000 0.2714411 0.4498948), wk = 0.0078125
k( 13) = ( 0.0000000 0.2714411 0.5998597), wk = 0.0039062
k( 14) = ( 0.0000000 0.2714411 -0.0000000), wk = 0.0039062
k( 15) = ( 0.0000000 0.4071617 0.2249474), wk = 0.0078125
k( 16) = ( 0.0000000 0.4071617 0.3749123), wk = 0.0078125
k( 17) = ( 0.0000000 0.4071617 0.5248772), wk = 0.0078125
k( 18) = ( 0.0000000 0.4071617 -0.0749825), wk = 0.0078125
k( 19) = ( 0.0000000 -0.5428822 -0.2999298), wk = 0.0039062
k( 20) = ( 0.0000000 -0.5428822 -0.1499649), wk = 0.0078125
k( 21) = ( 0.0000000 -0.5428822 0.0000000), wk = 0.0039062
k( 22) = ( 0.1250000 0.0528684 0.0749825), wk = 0.0078125
k( 23) = ( 0.1250000 0.0528684 0.2249474), wk = 0.0078125
k( 24) = ( 0.1250000 0.0528684 0.3749123), wk = 0.0078125
k( 25) = ( 0.1250000 0.0528684 0.5248772), wk = 0.0078125
k( 26) = ( 0.1250000 0.1885890 0.1499649), wk = 0.0078125
k( 27) = ( 0.1250000 0.1885890 0.2999298), wk = 0.0078125
k( 28) = ( 0.1250000 0.1885890 0.4498948), wk = 0.0078125
k( 29) = ( 0.1250000 0.1885890 0.5998597), wk = 0.0039062
k( 30) = ( 0.1250000 0.1885890 -0.0000000), wk = 0.0039062
k( 31) = ( 0.1250000 0.3243095 0.2249474), wk = 0.0078125
k( 32) = ( 0.1250000 0.3243095 0.3749123), wk = 0.0078125
k( 33) = ( 0.1250000 0.3243095 0.5248772), wk = 0.0078125
k( 34) = ( 0.1250000 0.3243095 -0.0749825), wk = 0.0078125
k( 35) = ( 0.1250000 0.4600301 0.2999298), wk = 0.0078125
k( 36) = ( 0.1250000 0.4600301 0.4498948), wk = 0.0078125
k( 37) = ( 0.1250000 0.4600301 0.5998597), wk = 0.0039062
k( 38) = ( 0.1250000 0.4600301 -0.1499649), wk = 0.0078125
k( 39) = ( 0.1250000 0.4600301 -0.0000000), wk = 0.0039062
k( 40) = ( 0.1250000 -0.4900138 -0.2249474), wk = 0.0078125
k( 41) = ( 0.1250000 -0.4900138 -0.0749825), wk = 0.0078125
k( 42) = ( 0.1250000 -0.4900138 -0.8248071), wk = 0.0078125
k( 43) = ( 0.1250000 -0.4900138 -0.6748421), wk = 0.0078125
k( 44) = ( 0.1250000 -0.3542933 -0.1499649), wk = 0.0078125
k( 45) = ( 0.1250000 -0.3542933 0.0000000), wk = 0.0039062
k( 46) = ( 0.1250000 -0.3542933 0.2999298), wk = 0.0078125
k( 47) = ( 0.1250000 -0.3542933 -0.7498246), wk = 0.0078125
k( 48) = ( 0.1250000 -0.3542933 -0.5998597), wk = 0.0039062
k( 49) = ( 0.1250000 -0.2185727 -0.0749825), wk = 0.0078125
k( 50) = ( 0.1250000 -0.2185727 0.2249474), wk = 0.0078125
k( 51) = ( 0.1250000 -0.2185727 0.3749123), wk = 0.0078125
k( 52) = ( 0.1250000 -0.2185727 -0.6748421), wk = 0.0078125
k( 53) = ( 0.1250000 -0.0828521 0.0000000), wk = 0.0039062
k( 54) = ( 0.1250000 -0.0828521 0.1499649), wk = 0.0078125
k( 55) = ( 0.1250000 -0.0828521 0.2999298), wk = 0.0078125
k( 56) = ( 0.1250000 -0.0828521 0.4498948), wk = 0.0078125
k( 57) = ( 0.1250000 -0.0828521 -0.5998597), wk = 0.0039062
k( 58) = ( 0.2500000 0.1057368 0.1499649), wk = 0.0078125
k( 59) = ( 0.2500000 0.1057368 0.2999298), wk = 0.0078125
k( 60) = ( 0.2500000 0.1057368 0.4498948), wk = 0.0078125
k( 61) = ( 0.2500000 0.1057368 0.5998597), wk = 0.0039062
k( 62) = ( 0.2500000 0.1057368 -0.0000000), wk = 0.0039062
k( 63) = ( 0.2500000 0.2414574 0.2249474), wk = 0.0078125
k( 64) = ( 0.2500000 0.2414574 0.3749123), wk = 0.0078125
k( 65) = ( 0.2500000 0.2414574 0.5248772), wk = 0.0078125
k( 66) = ( 0.2500000 0.2414574 -0.0749825), wk = 0.0078125
k( 67) = ( 0.2500000 0.3771779 0.2999298), wk = 0.0078125
k( 68) = ( 0.2500000 0.3771779 0.4498948), wk = 0.0078125
k( 69) = ( 0.2500000 0.3771779 0.5998597), wk = 0.0039062
k( 70) = ( 0.2500000 0.3771779 -0.1499649), wk = 0.0078125
k( 71) = ( 0.2500000 0.3771779 -0.0000000), wk = 0.0039062
k( 72) = ( 0.2500000 0.5128985 0.3749123), wk = 0.0078125
k( 73) = ( 0.2500000 0.5128985 0.5248772), wk = 0.0078125
k( 74) = ( 0.2500000 0.5128985 -0.2249474), wk = 0.0078125
k( 75) = ( 0.2500000 0.5128985 -0.0749825), wk = 0.0078125
k( 76) = ( 0.2500000 -0.4371454 -0.1499649), wk = 0.0078125
k( 77) = ( 0.2500000 -0.4371454 0.0000000), wk = 0.0039062
k( 78) = ( 0.2500000 -0.4371454 0.2999298), wk = 0.0078125
k( 79) = ( 0.2500000 -0.4371454 -0.7498246), wk = 0.0078125
k( 80) = ( 0.2500000 -0.4371454 -0.5998597), wk = 0.0039062
k( 81) = ( 0.2500000 -0.3014248 -0.0749825), wk = 0.0078125
k( 82) = ( 0.2500000 -0.3014248 0.2249474), wk = 0.0078125
k( 83) = ( 0.2500000 -0.3014248 0.3749123), wk = 0.0078125
k( 84) = ( 0.2500000 -0.3014248 -0.6748421), wk = 0.0078125
k( 85) = ( 0.2500000 -0.1657043 0.0000000), wk = 0.0039062
k( 86) = ( 0.2500000 -0.1657043 0.1499649), wk = 0.0078125
k( 87) = ( 0.2500000 -0.1657043 0.2999298), wk = 0.0078125
k( 88) = ( 0.2500000 -0.1657043 0.4498948), wk = 0.0078125
k( 89) = ( 0.2500000 -0.1657043 -0.5998597), wk = 0.0039062
k( 90) = ( 0.2500000 -0.0299837 0.0749825), wk = 0.0078125
k( 91) = ( 0.2500000 -0.0299837 0.2249474), wk = 0.0078125
k( 92) = ( 0.2500000 -0.0299837 0.3749123), wk = 0.0078125
k( 93) = ( 0.2500000 -0.0299837 0.5248772), wk = 0.0078125
k( 94) = ( 0.3750000 0.1586052 0.2249474), wk = 0.0078125
k( 95) = ( 0.3750000 0.1586052 0.3749123), wk = 0.0078125
k( 96) = ( 0.3750000 0.1586052 0.5248772), wk = 0.0078125
k( 97) = ( 0.3750000 0.1586052 -0.0749825), wk = 0.0078125
k( 98) = ( 0.3750000 0.2943258 0.2999298), wk = 0.0078125
k( 99) = ( 0.3750000 0.2943258 0.4498948), wk = 0.0078125
k( 100) = ( 0.3750000 0.2943258 0.5998597), wk = 0.0039062
k( 101) = ( 0.3750000 0.2943258 -0.1499649), wk = 0.0078125
k( 102) = ( 0.3750000 0.2943258 -0.0000000), wk = 0.0039062
k( 103) = ( 0.3750000 0.4300463 0.3749123), wk = 0.0078125
k( 104) = ( 0.3750000 0.4300463 0.5248772), wk = 0.0078125
k( 105) = ( 0.3750000 0.4300463 -0.2249474), wk = 0.0078125
k( 106) = ( 0.3750000 0.4300463 -0.0749825), wk = 0.0078125
k( 107) = ( 0.3750000 0.5657669 0.4498948), wk = 0.0078125
k( 108) = ( 0.3750000 0.5657669 0.5998597), wk = 0.0039062
k( 109) = ( 0.3750000 0.5657669 0.8997895), wk = 0.0078125
k( 110) = ( 0.3750000 0.5657669 -0.1499649), wk = 0.0078125
k( 111) = ( 0.3750000 0.5657669 -0.0000000), wk = 0.0039062
k( 112) = ( 0.3750000 -0.3842770 -0.0749825), wk = 0.0078125
k( 113) = ( 0.3750000 -0.3842770 0.2249474), wk = 0.0078125
k( 114) = ( 0.3750000 -0.3842770 0.3749123), wk = 0.0078125
k( 115) = ( 0.3750000 -0.3842770 -0.6748421), wk = 0.0078125
k( 116) = ( 0.3750000 -0.2485564 0.0000000), wk = 0.0039062
k( 117) = ( 0.3750000 -0.2485564 0.1499649), wk = 0.0078125
k( 118) = ( 0.3750000 -0.2485564 0.2999298), wk = 0.0078125
k( 119) = ( 0.3750000 -0.2485564 0.4498948), wk = 0.0078125
k( 120) = ( 0.3750000 -0.2485564 -0.5998597), wk = 0.0039062
k( 121) = ( 0.3750000 -0.1128359 0.0749825), wk = 0.0078125
k( 122) = ( 0.3750000 -0.1128359 0.2249474), wk = 0.0078125
k( 123) = ( 0.3750000 -0.1128359 0.3749123), wk = 0.0078125
k( 124) = ( 0.3750000 -0.1128359 0.5248772), wk = 0.0078125
k( 125) = ( 0.3750000 0.0228847 0.1499649), wk = 0.0078125
k( 126) = ( 0.3750000 0.0228847 0.2999298), wk = 0.0078125
k( 127) = ( 0.3750000 0.0228847 0.4498948), wk = 0.0078125
k( 128) = ( 0.3750000 0.0228847 0.5998597), wk = 0.0039062
k( 129) = ( 0.3750000 0.0228847 -0.0000000), wk = 0.0039062
k( 130) = ( -0.5000000 -0.2114736 -0.2999298), wk = 0.0039062
k( 131) = ( -0.5000000 -0.2114736 -0.1499649), wk = 0.0078125
k( 132) = ( -0.5000000 -0.2114736 0.0000000), wk = 0.0039062
k( 133) = ( -0.5000000 -0.0757531 -0.2249474), wk = 0.0078125
k( 134) = ( -0.5000000 -0.0757531 -0.0749825), wk = 0.0078125
k( 135) = ( -0.5000000 -0.0757531 -0.8248071), wk = 0.0078125
k( 136) = ( -0.5000000 -0.0757531 -0.6748421), wk = 0.0078125
k( 137) = ( -0.5000000 0.0599675 -0.1499649), wk = 0.0078125
k( 138) = ( -0.5000000 0.0599675 0.0000000), wk = 0.0039062
k( 139) = ( -0.5000000 0.0599675 0.2999298), wk = 0.0078125
k( 140) = ( -0.5000000 0.0599675 -0.7498246), wk = 0.0078125
k( 141) = ( -0.5000000 0.0599675 -0.5998597), wk = 0.0039062
k( 142) = ( -0.5000000 0.1956880 -0.0749825), wk = 0.0078125
k( 143) = ( -0.5000000 0.1956880 0.2249474), wk = 0.0078125
k( 144) = ( -0.5000000 0.1956880 0.3749123), wk = 0.0078125
k( 145) = ( -0.5000000 0.1956880 -0.6748421), wk = 0.0078125
k( 146) = ( -0.5000000 -0.7543559 -0.5998597), wk = 0.0019531
k( 147) = ( -0.5000000 -0.7543559 -0.4498948), wk = 0.0039062
k( 148) = ( -0.5000000 -0.7543559 -0.2999298), wk = 0.0039062
k( 149) = ( -0.5000000 -0.7543559 -0.1499649), wk = 0.0039062
k( 150) = ( -0.5000000 -0.7543559 -1.1997194), wk = 0.0019531
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531
k( 6) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0078125
k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0078125
k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125
k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0078125
k( 10) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0078125
k( 11) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0078125
k( 12) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125
k( 13) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0039062
k( 14) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0039062
k( 15) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0078125
k( 16) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0078125
k( 17) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125
k( 18) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125
k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062
k( 20) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0078125
k( 21) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0039062
k( 22) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0078125
k( 23) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0078125
k( 24) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125
k( 25) = ( 0.1250000 0.0000000 0.3750000), wk = 0.0078125
k( 26) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125
k( 27) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125
k( 28) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125
k( 29) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0039062
k( 30) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0039062
k( 31) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0078125
k( 32) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0078125
k( 33) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125
k( 34) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125
k( 35) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0078125
k( 36) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125
k( 37) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0039062
k( 38) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0078125
k( 39) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0039062
k( 40) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125
k( 41) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0078125
k( 42) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125
k( 43) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0078125
k( 44) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0078125
k( 45) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062
k( 46) = ( 0.1250000 -0.3750000 0.3750000), wk = 0.0078125
k( 47) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125
k( 48) = ( 0.1250000 -0.3750000 -0.3750000), wk = 0.0039062
k( 49) = ( 0.1250000 -0.2500000 0.0000000), wk = 0.0078125
k( 50) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125
k( 51) = ( 0.1250000 -0.2500000 0.3750000), wk = 0.0078125
k( 52) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125
k( 53) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0039062
k( 54) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0078125
k( 55) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125
k( 56) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0078125
k( 57) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0039062
k( 58) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125
k( 59) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0078125
k( 60) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125
k( 61) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062
k( 62) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062
k( 63) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0078125
k( 64) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0078125
k( 65) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125
k( 66) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125
k( 67) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125
k( 68) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0078125
k( 69) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062
k( 70) = ( 0.2500000 0.2500000 -0.3750000), wk = 0.0078125
k( 71) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0039062
k( 72) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0078125
k( 73) = ( 0.2500000 0.3750000 0.1250000), wk = 0.0078125
k( 74) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125
k( 75) = ( 0.2500000 0.3750000 -0.3750000), wk = 0.0078125
k( 76) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125
k( 77) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062
k( 78) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0078125
k( 79) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125
k( 80) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062
k( 81) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0078125
k( 82) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125
k( 83) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0078125
k( 84) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125
k( 85) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0039062
k( 86) = ( 0.2500000 -0.2500000 0.1250000), wk = 0.0078125
k( 87) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125
k( 88) = ( 0.2500000 -0.2500000 0.3750000), wk = 0.0078125
k( 89) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0039062
k( 90) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0078125
k( 91) = ( 0.2500000 -0.1250000 0.1250000), wk = 0.0078125
k( 92) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125
k( 93) = ( 0.2500000 -0.1250000 0.3750000), wk = 0.0078125
k( 94) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0078125
k( 95) = ( 0.3750000 0.0000000 0.1250000), wk = 0.0078125
k( 96) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125
k( 97) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0078125
k( 98) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0078125
k( 99) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125
k( 100) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0039062
k( 101) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0078125
k( 102) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0039062
k( 103) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0078125
k( 104) = ( 0.3750000 0.2500000 0.1250000), wk = 0.0078125
k( 105) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125
k( 106) = ( 0.3750000 0.2500000 -0.3750000), wk = 0.0078125
k( 107) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125
k( 108) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0039062
k( 109) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125
k( 110) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125
k( 111) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0039062
k( 112) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0078125
k( 113) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125
k( 114) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0078125
k( 115) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125
k( 116) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0039062
k( 117) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125
k( 118) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125
k( 119) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0078125
k( 120) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062
k( 121) = ( 0.3750000 -0.2500000 0.0000000), wk = 0.0078125
k( 122) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0078125
k( 123) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125
k( 124) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0078125
k( 125) = ( 0.3750000 -0.1250000 0.0000000), wk = 0.0078125
k( 126) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125
k( 127) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125
k( 128) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062
k( 129) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062
k( 130) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0039062
k( 131) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0078125
k( 132) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062
k( 133) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0078125
k( 134) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0078125
k( 135) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125
k( 136) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0078125
k( 137) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0078125
k( 138) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062
k( 139) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0078125
k( 140) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125
k( 141) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062
k( 142) = ( -0.5000000 0.3750000 -0.0000000), wk = 0.0078125
k( 143) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125
k( 144) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0078125
k( 145) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125
k( 146) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0019531
k( 147) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062
k( 148) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062
k( 149) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062
k( 150) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531
Dense grid: 31515 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 13129 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 106, 18)
NL pseudopotentials 0.02 Mb ( 53, 30)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 877)
G-vector shells 0.00 Mb ( 412)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.12 Mb ( 106, 72)
Each subspace H/S matrix 0.00 Mb ( 18, 18)
Each <psi_i|beta_j> matrix 0.02 Mb ( 30, 2, 18)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Check: negative/imaginary core charge= -0.000008 0.000000
Initial potential from superposition of free atoms
starting charge 9.99994, renormalised to 10.00000
Starting wfc are 18 randomized atomic wfcs
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 9.4 secs
total energy = -33.89059003 Ry
Harris-Foulkes estimate = -34.09824097 Ry
estimated scf accuracy < 0.32539282 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.25E-03, avg # of iterations = 2.0
total cpu time spent up to now is 14.0 secs
total energy = -33.90315232 Ry
Harris-Foulkes estimate = -34.03576436 Ry
estimated scf accuracy < 0.25514177 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-03, avg # of iterations = 2.0
total cpu time spent up to now is 18.2 secs
total energy = -33.96569086 Ry
Harris-Foulkes estimate = -33.99981849 Ry
estimated scf accuracy < 0.09497200 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.50E-04, avg # of iterations = 1.0
total cpu time spent up to now is 21.8 secs
total energy = -33.98056821 Ry
Harris-Foulkes estimate = -33.98066186 Ry
estimated scf accuracy < 0.00046781 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-06, avg # of iterations = 2.8
total cpu time spent up to now is 27.3 secs
total energy = -33.98067868 Ry
Harris-Foulkes estimate = -33.98068656 Ry
estimated scf accuracy < 0.00002378 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.38E-07, avg # of iterations = 1.5
total cpu time spent up to now is 31.1 secs
total energy = -33.98068206 Ry
Harris-Foulkes estimate = -33.98068217 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.87E-09, avg # of iterations = 2.0
total cpu time spent up to now is 35.5 secs
total energy = -33.98068215 Ry
Harris-Foulkes estimate = -33.98068216 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-10, avg # of iterations = 2.0
total cpu time spent up to now is 39.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev):
-18.3636 -18.3636 -9.9489 -9.9489 -5.5042 -5.5042 -3.8898 -3.8898
-3.8800 -3.8800 3.3914 3.3914 3.4004 3.4004 5.2681 5.2681
9.9205 9.9205
occupation numbers
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 0.1500 ( 1633 PWs) bands (ev):
-18.3485 -18.3485 -9.9471 -9.9470 -5.5319 -5.5309 -4.0416 -4.0403
-3.8746 -3.8745 3.3350 3.3350 3.5365 3.5372 5.5051 5.5055
9.7041 9.7042
occupation numbers
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 0.2999 ( 1643 PWs) bands (ev):
-18.3117 -18.3117 -9.9385 -9.9384 -5.5814 -5.5795 -4.4307 -4.4285
-3.8499 -3.8499 3.1940 3.1940 3.8991 3.9002 6.1745 6.1751
9.3094 9.3097
occupation numbers
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 0.4499 ( 1652 PWs) bands (ev):
-18.2745 -18.2745 -9.9237 -9.9236 -5.5856 -5.5835 -4.8591 -4.8568
-3.8252 -3.8252 3.0604 3.0604 4.3004 4.3012 7.1349 7.1354
9.0290 9.0293
occupation numbers
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 0.0000-0.5999 ( 1658 PWs) bands (ev):
-18.2591 -18.2591 -9.9155 -9.9155 -5.5490 -5.5490 -5.0713 -5.0713
-3.8149 -3.8149 3.0070 3.0070 4.4807 4.4807 7.8658 7.8658
8.8010 8.8010
occupation numbers
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 0.1357 0.0750 ( 1632 PWs) bands (ev):
-18.3425 -18.3425 -10.0386 -10.0386 -5.3667 -5.3659 -3.9428 -3.9416
-3.9302 -3.9300 3.3135 3.3141 3.3619 3.3619 5.4559 5.4562
9.5368 9.5370
occupation numbers
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 0.1357 0.2249 ( 1641 PWs) bands (ev):
-18.3164 -18.3164 -10.0355 -10.0355 -5.4113 -5.4097 -4.2003 -4.1983
-3.9189 -3.9183 3.2236 3.2242 3.5419 3.5428 5.9617 5.9624
9.1981 9.1985
occupation numbers
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 0.1357 0.3749 ( 1649 PWs) bands (ev):
-18.2793 -18.2793 -10.0249 -10.0249 -5.4443 -5.4420 -4.6055 -4.6029
-3.8951 -3.8945 3.0883 3.0887 3.8994 3.9003 6.8153 6.8162
8.8182 8.8188
occupation numbers
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 0.1357 0.5249 ( 1651 PWs) bands (ev):
-18.2529 -18.2529 -10.0126 -10.0126 -5.4124 -5.4106 -4.9473 -4.9454
-3.8783 -3.8777 2.9963 2.9967 4.2152 4.2156 7.7831 7.7842
8.4829 8.4839
occupation numbers
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 0.2714 0.1500 ( 1651 PWs) bands (ev):
-18.2907 -18.2907 -10.2411 -10.2411 -5.0448 -5.0432 -4.0619 -4.0596
-4.0425 -4.0421 3.0312 3.0320 3.2664 3.2664 6.0691 6.0700
8.7775 8.7787
occupation numbers
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 0.2714 0.2999 ( 1643 PWs) bands (ev):
-18.2642 -18.2642 -10.2385 -10.2385 -5.0886 -5.0862 -4.3116 -4.3089
-4.0363 -4.0352 2.9771 2.9783 3.3749 3.3760 6.7646 6.7661
8.4324 8.4340
occupation numbers
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 0.2714 0.4499 ( 1649 PWs) bands (ev):
-18.2377 -18.2377 -10.2289 -10.2289 -5.0886 -5.0857 -4.6364 -4.6333
-4.0219 -4.0208 2.9339 2.9348 3.6377 3.6386 7.4241 7.4260
8.3198 8.3217
occupation numbers
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 0.2714 0.5999 ( 1646 PWs) bands (ev):
-18.2268 -18.2268 -10.2227 -10.2227 -5.0373 -5.0364 -4.8246 -4.8246
-4.0160 -4.0149 2.9108 2.9114 3.8019 3.8019 7.5310 7.5318
8.6503 8.6503
occupation numbers
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 0.2714-0.0000 ( 1657 PWs) bands (ev):
-18.3017 -18.3017 -10.2403 -10.2403 -5.0200 -5.0188 -4.0591 -4.0576
-3.9595 -3.9595 3.1396 3.1396 3.1895 3.1901 5.7769 5.7776
8.9511 8.9520
occupation numbers
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 0.4072 0.2249 ( 1648 PWs) bands (ev):
-18.2378 -18.2378 -10.4283 -10.4283 -4.7420 -4.7399 -4.1573 -4.1546
-4.1469 -4.1466 2.7049 2.7055 3.1588 3.1588 6.7398 6.7412
8.4078 8.4099
occupation numbers
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 0.4072 0.3749 ( 1647 PWs) bands (ev):
-18.2221 -18.2221 -10.4254 -10.4254 -4.7630 -4.7604 -4.3176 -4.3150
-4.1459 -4.1445 2.7319 2.7331 3.2092 3.2103 7.0390 7.0403
8.4575 8.4589
occupation numbers
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 0.4072 0.5249 ( 1654 PWs) bands (ev):
-18.2112 -18.2112 -10.4180 -10.4180 -4.7206 -4.7181 -4.5213 -4.5188
-4.1419 -4.1407 2.8188 2.8197 3.3283 3.3291 6.9335 6.9341
9.0424 9.0431
occupation numbers
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 0.4072-0.0750 ( 1649 PWs) bands (ev):
-18.2490 -18.2490 -10.4250 -10.4250 -4.7029 -4.7011 -4.1569 -4.1548
-4.0945 -4.0938 2.8796 2.8805 3.0840 3.0849 6.3151 6.3160
8.6399 8.6416
occupation numbers
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 = 0.0000-0.5429-0.2999 ( 1642 PWs) bands (ev):
-18.2155 -18.2155 -10.5022 -10.5022 -4.6295 -4.6295 -4.1936 -4.1936
-4.1732 -4.1732 2.5668 2.5668 3.1117 3.1117 6.8757 6.8757
8.6580 8.6580
occupation numbers
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 = 0.0000-0.5429-0.1500 ( 1654 PWs) bands (ev):
-18.2157 -18.2157 -10.4984 -10.4984 -4.6040 -4.6034 -4.2430 -4.2406
-4.1806 -4.1784 2.6888 2.6898 3.1032 3.1043 6.6973 6.6976
8.8962 8.8978
occupation numbers
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 = 0.0000-0.5429 0.0000 ( 1657 PWs) bands (ev):
-18.2159 -18.2159 -10.4945 -10.4945 -4.5684 -4.5678 -4.3043 -4.3043
-4.1811 -4.1805 2.8342 2.8344 3.0782 3.0782 6.5300 6.5302
9.2270 9.2285
occupation numbers
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 = 0.1250 0.0529 0.0750 ( 1632 PWs) bands (ev):
-18.3425 -18.3425 -10.0386 -10.0386 -5.3667 -5.3659 -3.9428 -3.9416
-3.9302 -3.9300 3.3135 3.3141 3.3619 3.3619 5.4559 5.4562
9.5368 9.5370
occupation numbers
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 = 0.1250 0.0529 0.2249 ( 1641 PWs) bands (ev):
-18.3164 -18.3164 -10.0355 -10.0355 -5.4113 -5.4097 -4.2003 -4.1983
-3.9189 -3.9183 3.2236 3.2242 3.5419 3.5428 5.9617 5.9624
9.1981 9.1985
occupation numbers
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 = 0.1250 0.0529 0.3749 ( 1649 PWs) bands (ev):
-18.2793 -18.2793 -10.0249 -10.0249 -5.4443 -5.4420 -4.6055 -4.6029
-3.8951 -3.8945 3.0883 3.0887 3.8994 3.9003 6.8153 6.8162
8.8182 8.8188
occupation numbers
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 = 0.1250 0.0529 0.5249 ( 1651 PWs) bands (ev):
-18.2529 -18.2529 -10.0126 -10.0126 -5.4124 -5.4106 -4.9473 -4.9454
-3.8783 -3.8777 2.9963 2.9967 4.2152 4.2156 7.7831 7.7842
8.4829 8.4839
occupation numbers
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 = 0.1250 0.1886 0.1500 ( 1657 PWs) bands (ev):
-18.3017 -18.3017 -10.2403 -10.2403 -5.0200 -5.0188 -4.0591 -4.0576
-3.9595 -3.9595 3.1396 3.1396 3.1895 3.1901 5.7769 5.7776
8.9511 8.9520
occupation numbers
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 = 0.1250 0.1886 0.2999 ( 1649 PWs) bands (ev):
-18.2740 -18.2740 -10.2350 -10.2350 -5.0673 -5.0649 -4.3299 -4.3271
-3.9587 -3.9586 2.9998 2.9998 3.3188 3.3197 6.5949 6.5962
8.6228 8.6244
occupation numbers
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 = 0.1250 0.1886 0.4499 ( 1655 PWs) bands (ev):
-18.2462 -18.2462 -10.2225 -10.2225 -5.0715 -5.0683 -4.6643 -4.6609
-3.9583 -3.9583 2.8753 2.8753 3.6202 3.6209 7.4164 7.4184
8.4839 8.4862
occupation numbers
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 = 0.1250 0.1886 0.5999 ( 1658 PWs) bands (ev):
-18.2347 -18.2347 -10.2150 -10.2150 -5.0113 -5.0113 -4.8658 -4.8658
-3.9584 -3.9584 2.8277 2.8277 3.7927 3.7927 7.6330 7.6330
8.7868 8.7868
occupation numbers
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 = 0.1250 0.1886-0.0000 ( 1661 PWs) bands (ev):
-18.3132 -18.3132 -10.2404 -10.2404 -4.9939 -4.9939 -3.9651 -3.9651
-3.9555 -3.9555 3.1990 3.1990 3.2075 3.2075 5.4215 5.4215
9.1059 9.1059
occupation numbers
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 = 0.1250 0.3243 0.2249 ( 1649 PWs) bands (ev):
-18.2490 -18.2490 -10.4250 -10.4250 -4.7029 -4.7011 -4.1569 -4.1548
-4.0945 -4.0938 2.8796 2.8805 3.0840 3.0849 6.3151 6.3160
8.6399 8.6416
occupation numbers
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 = 0.1250 0.3243 0.3749 ( 1650 PWs) bands (ev):
-18.2308 -18.2308 -10.4164 -10.4164 -4.7346 -4.7317 -4.3429 -4.3397
-4.1183 -4.1178 2.8405 2.8418 3.0958 3.0972 6.9096 6.9108
8.6902 8.6921
occupation numbers
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 = 0.1250 0.3243 0.5249 ( 1654 PWs) bands (ev):
-18.2180 -18.2180 -10.4047 -10.4047 -4.6996 -4.6958 -4.5596 -4.5558
-4.1355 -4.1351 2.8038 2.8043 3.2776 3.2781 7.0277 7.0283
9.3197 9.3206
occupation numbers
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 = 0.1250 0.3243-0.0750 ( 1668 PWs) bands (ev):
-18.2621 -18.2621 -10.4258 -10.4258 -4.6591 -4.6583 -4.0837 -4.0827
-4.0737 -4.0736 3.0428 3.0430 3.1411 3.1411 5.7158 5.7162
8.7894 8.7903
occupation numbers
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 = 0.1250 0.4600 0.2999 ( 1654 PWs) bands (ev):
-18.2157 -18.2157 -10.4984 -10.4984 -4.6040 -4.6034 -4.2430 -4.2406
-4.1806 -4.1784 2.6888 2.6898 3.1032 3.1043 6.6973 6.6976
8.8962 8.8978
occupation numbers
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 = 0.1250 0.4600 0.4499 ( 1650 PWs) bands (ev):
-18.2127 -18.2127 -10.4873 -10.4873 -4.5847 -4.5834 -4.2962 -4.2901
-4.2534 -4.2477 2.7621 2.7640 3.0306 3.0327 6.8337 6.8337
9.2544 9.2558
occupation numbers
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 = 0.1250 0.4600 0.5999 ( 1652 PWs) bands (ev):
-18.2116 -18.2116 -10.4805 -10.4805 -4.5454 -4.5441 -4.3602 -4.3602
-4.2815 -4.2802 2.8758 2.8758 2.9902 2.9902 6.7828 6.7829
9.7134 9.7142
occupation numbers
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 = 0.1250 0.4600-0.1500 ( 1668 PWs) bands (ev):
-18.2191 -18.2191 -10.5017 -10.5017 -4.5728 -4.5726 -4.2103 -4.2102
-4.1947 -4.1946 2.8635 2.8638 3.1808 3.1808 6.2430 6.2432
8.9411 8.9428
occupation numbers
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 = 0.1250 0.4600-0.0000 ( 1665 PWs) bands (ev):
-18.2205 -18.2205 -10.5009 -10.5009 -4.5391 -4.5390 -4.2485 -4.2485
-4.1866 -4.1866 3.0492 3.0495 3.1931 3.1931 5.9697 5.9698
9.1262 9.1273
occupation numbers
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 = 0.1250-0.4900-0.2249 ( 1647 PWs) bands (ev):
-18.2221 -18.2221 -10.4254 -10.4254 -4.7630 -4.7604 -4.3176 -4.3150
-4.1459 -4.1445 2.7319 2.7331 3.2092 3.2103 7.0390 7.0403
8.4575 8.4589
occupation numbers
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 = 0.1250-0.4900-0.0750 ( 1650 PWs) bands (ev):
-18.2308 -18.2308 -10.4164 -10.4164 -4.7346 -4.7317 -4.3429 -4.3397
-4.1183 -4.1178 2.8405 2.8418 3.0958 3.0972 6.9096 6.9108
8.6902 8.6921
occupation numbers
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 = 0.1250-0.4900-0.8248 ( 1659 PWs) bands (ev):
-18.2101 -18.2101 -10.4310 -10.4310 -4.7718 -4.7694 -4.2820 -4.2811
-4.2658 -4.2640 2.8466 2.8475 3.3092 3.3092 6.8650 6.8656
8.4836 8.4836
occupation numbers
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 = 0.1250-0.4900-0.6748 ( 1661 PWs) bands (ev):
-18.2019 -18.2019 -10.4297 -10.4297 -4.7316 -4.7295 -4.4450 -4.4434
-4.2410 -4.2392 3.0524 3.0533 3.4163 3.4168 6.5453 6.5458
8.6633 8.6637
occupation numbers
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 = 0.1250-0.3543-0.1500 ( 1643 PWs) bands (ev):
-18.2642 -18.2642 -10.2385 -10.2385 -5.0886 -5.0862 -4.3116 -4.3089
-4.0363 -4.0352 2.9771 2.9783 3.3749 3.3760 6.7646 6.7661
8.4324 8.4340
occupation numbers
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 = 0.1250-0.3543 0.0000 ( 1649 PWs) bands (ev):
-18.2740 -18.2740 -10.2350 -10.2350 -5.0673 -5.0649 -4.3299 -4.3271
-3.9587 -3.9586 2.9998 2.9998 3.3188 3.3197 6.5949 6.5962
8.6228 8.6244
occupation numbers
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 = 0.1250-0.3543 0.2999 ( 1654 PWs) bands (ev):
-18.2408 -18.2408 -10.2427 -10.2427 -5.1240 -5.1215 -4.2747 -4.2711
-4.2546 -4.2541 3.0526 3.0538 3.4812 3.4812 7.1234 7.1252
8.0950 8.0965
occupation numbers
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 = 0.1250-0.3543-0.7498 ( 1660 PWs) bands (ev):
-18.2174 -18.2174 -10.2403 -10.2403 -5.1183 -5.1157 -4.5609 -4.5585
-4.2167 -4.2148 3.1722 3.1735 3.6878 3.6886 7.2473 7.2485
8.0824 8.0830
occupation numbers
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 = 0.1250-0.3543-0.5999 ( 1668 PWs) bands (ev):
-18.2078 -18.2078 -10.2373 -10.2373 -5.0811 -5.0796 -4.7228 -4.7227
-4.1966 -4.1948 3.2081 3.2091 3.8377 3.8377 7.1634 7.1642
8.2657 8.2657
occupation numbers
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 = 0.1250-0.2186-0.0750 ( 1641 PWs) bands (ev):
-18.3164 -18.3164 -10.0355 -10.0355 -5.4113 -5.4097 -4.2003 -4.1983
-3.9189 -3.9183 3.2236 3.2242 3.5419 3.5428 5.9617 5.9624
9.1981 9.1985
occupation numbers
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 = 0.1250-0.2186 0.2249 ( 1649 PWs) bands (ev):
-18.2921 -18.2921 -10.0359 -10.0359 -5.4527 -5.4507 -4.1818 -4.1791
-4.1464 -4.1461 3.3428 3.3441 3.5920 3.5921 6.2785 6.2792
8.8732 8.8737
occupation numbers
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 = 0.1250-0.2186 0.3749 ( 1646 PWs) bands (ev):
-18.2574 -18.2574 -10.0308 -10.0307 -5.4813 -5.4790 -4.5474 -4.5451
-4.1127 -4.1112 3.3415 3.3427 3.8979 3.8988 6.8549 6.8557
8.4956 8.4959
occupation numbers
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 = 0.1250-0.2186-0.6748 ( 1655 PWs) bands (ev):
-18.2328 -18.2328 -10.0228 -10.0228 -5.4535 -5.4518 -4.8679 -4.8664
-4.0767 -4.0753 3.2982 3.2991 4.2141 4.2145 7.5473 7.5480
8.1183 8.1186
occupation numbers
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 = 0.1250-0.0829 0.0000 ( 1633 PWs) bands (ev):
-18.3485 -18.3485 -9.9471 -9.9470 -5.5319 -5.5309 -4.0416 -4.0403
-3.8746 -3.8745 3.3350 3.3350 3.5365 3.5372 5.5051 5.5055
9.7041 9.7042
occupation numbers
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 = 0.1250-0.0829 0.1500 ( 1633 PWs) bands (ev):
-18.3338 -18.3338 -9.9461 -9.9460 -5.5586 -5.5573 -4.0393 -4.0373
-4.0117 -4.0114 3.4341 3.4352 3.5385 3.5385 5.6878 5.6883
9.5010 9.5010
occupation numbers
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 = 0.1250-0.0829 0.2999 ( 1654 PWs) bands (ev):
-18.2982 -18.2982 -9.9400 -9.9399 -5.6061 -5.6042 -4.4037 -4.4015
-3.9865 -3.9854 3.3550 3.3558 3.8797 3.8806 6.2302 6.2307
9.1140 9.1141
occupation numbers
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 = 0.1250-0.0829 0.4499 ( 1657 PWs) bands (ev):
-18.2623 -18.2623 -9.9280 -9.9279 -5.6096 -5.6075 -4.8204 -4.8183
-3.9485 -3.9474 3.2435 3.2442 4.2897 4.2904 7.0558 7.0561
8.7539 8.7541
occupation numbers
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 = 0.1250-0.0829-0.5999 ( 1658 PWs) bands (ev):
-18.2474 -18.2474 -9.9211 -9.9211 -5.5775 -5.5767 -5.0240 -5.0240
-3.9326 -3.9316 3.1974 3.1981 4.4736 4.4736 7.7739 7.7739
8.3223 8.3223
occupation numbers
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 = 0.2500 0.1057 0.1500 ( 1651 PWs) bands (ev):
-18.2907 -18.2907 -10.2411 -10.2411 -5.0448 -5.0432 -4.0619 -4.0596
-4.0425 -4.0421 3.0312 3.0320 3.2664 3.2664 6.0691 6.0700
8.7775 8.7787
occupation numbers
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 = 0.2500 0.1057 0.2999 ( 1643 PWs) bands (ev):
-18.2642 -18.2642 -10.2385 -10.2385 -5.0886 -5.0862 -4.3116 -4.3089
-4.0363 -4.0352 2.9771 2.9783 3.3749 3.3760 6.7646 6.7661
8.4324 8.4340
occupation numbers
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 = 0.2500 0.1057 0.4499 ( 1649 PWs) bands (ev):
-18.2377 -18.2377 -10.2289 -10.2289 -5.0886 -5.0857 -4.6364 -4.6333
-4.0219 -4.0208 2.9339 2.9348 3.6377 3.6386 7.4241 7.4260
8.3198 8.3217
occupation numbers
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 = 0.2500 0.1057 0.5999 ( 1646 PWs) bands (ev):
-18.2268 -18.2268 -10.2227 -10.2227 -5.0373 -5.0364 -4.8246 -4.8246
-4.0160 -4.0149 2.9108 2.9114 3.8019 3.8019 7.5310 7.5318
8.6503 8.6503
occupation numbers
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 = 0.2500 0.1057-0.0000 ( 1657 PWs) bands (ev):
-18.3017 -18.3017 -10.2403 -10.2403 -5.0200 -5.0188 -4.0591 -4.0576
-3.9595 -3.9595 3.1396 3.1396 3.1895 3.1901 5.7769 5.7776
8.9511 8.9520
occupation numbers
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 = 0.2500 0.2415 0.2249 ( 1649 PWs) bands (ev):
-18.2490 -18.2490 -10.4250 -10.4250 -4.7029 -4.7011 -4.1569 -4.1548
-4.0945 -4.0938 2.8796 2.8805 3.0840 3.0849 6.3151 6.3160
8.6399 8.6416
occupation numbers
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 = 0.2500 0.2415 0.3749 ( 1650 PWs) bands (ev):
-18.2308 -18.2308 -10.4164 -10.4164 -4.7346 -4.7317 -4.3429 -4.3397
-4.1183 -4.1178 2.8405 2.8418 3.0958 3.0972 6.9096 6.9108
8.6902 8.6921
occupation numbers
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 = 0.2500 0.2415 0.5249 ( 1654 PWs) bands (ev):
-18.2180 -18.2180 -10.4047 -10.4047 -4.6996 -4.6958 -4.5596 -4.5558
-4.1355 -4.1351 2.8038 2.8043 3.2776 3.2781 7.0277 7.0283
9.3197 9.3206
occupation numbers
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 = 0.2500 0.2415-0.0750 ( 1668 PWs) bands (ev):
-18.2621 -18.2621 -10.4258 -10.4258 -4.6591 -4.6583 -4.0837 -4.0827
-4.0737 -4.0736 3.0428 3.0430 3.1411 3.1411 5.7158 5.7162
8.7894 8.7903
occupation numbers
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 = 0.2500 0.3772 0.2999 ( 1657 PWs) bands (ev):
-18.2159 -18.2159 -10.4945 -10.4945 -4.5684 -4.5678 -4.3043 -4.3043
-4.1811 -4.1805 2.8342 2.8344 3.0782 3.0782 6.5300 6.5302
9.2270 9.2285
occupation numbers
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 = 0.2500 0.3772 0.4499 ( 1652 PWs) bands (ev):
-18.2116 -18.2116 -10.4805 -10.4805 -4.5454 -4.5441 -4.3602 -4.3602
-4.2815 -4.2802 2.8758 2.8758 2.9902 2.9902 6.7828 6.7829
9.7135 9.7142
occupation numbers
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 = 0.2500 0.3772 0.5999 ( 1656 PWs) bands (ev):
-18.2099 -18.2099 -10.4723 -10.4723 -4.4896 -4.4896 -4.3873 -4.3873
-4.3788 -4.3788 2.9564 2.9564 2.9634 2.9634 6.7836 6.7836
10.3947 10.3968
occupation numbers
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 = 0.2500 0.3772-0.1500 ( 1665 PWs) bands (ev):
-18.2205 -18.2205 -10.5009 -10.5009 -4.5391 -4.5390 -4.2485 -4.2485
-4.1866 -4.1866 3.0492 3.0495 3.1931 3.1931 5.9697 5.9698
9.1262 9.1274
occupation numbers
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 = 0.2500 0.3772-0.0000 ( 1685 PWs) bands (ev):
-18.2226 -18.2226 -10.5013 -10.5013 -4.5074 -4.5074 -4.2295 -4.2295
-4.2204 -4.2204 3.2462 3.2462 3.2548 3.2548 5.6336 5.6336
9.1271 9.1271
occupation numbers
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 = 0.2500 0.5129 0.3749 ( 1654 PWs) bands (ev):
-18.2112 -18.2112 -10.4180 -10.4180 -4.7206 -4.7181 -4.5213 -4.5188
-4.1419 -4.1407 2.8188 2.8197 3.3283 3.3291 6.9335 6.9341
9.0424 9.0431
occupation numbers
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 = 0.2500 0.5129 0.5249 ( 1654 PWs) bands (ev):
-18.2180 -18.2180 -10.4047 -10.4047 -4.6996 -4.6958 -4.5596 -4.5558
-4.1355 -4.1351 2.8038 2.8043 3.2776 3.2781 7.0277 7.0283
9.3197 9.3206
occupation numbers
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 = 0.2500 0.5129-0.2249 ( 1661 PWs) bands (ev):
-18.2019 -18.2019 -10.4297 -10.4297 -4.7316 -4.7295 -4.4450 -4.4434
-4.2410 -4.2392 3.0524 3.0533 3.4163 3.4168 6.5453 6.5458
8.6633 8.6637
occupation numbers
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 = 0.2500 0.5129-0.0750 ( 1666 PWs) bands (ev):
-18.1955 -18.1955 -10.4329 -10.4329 -4.6997 -4.6980 -4.3916 -4.3907
-4.3799 -4.3791 3.4004 3.4010 3.5033 3.5034 6.1074 6.1077
8.3142 8.3142
occupation numbers
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 = 0.2500-0.4371-0.1500 ( 1649 PWs) bands (ev):
-18.2377 -18.2377 -10.2289 -10.2289 -5.0886 -5.0857 -4.6364 -4.6333
-4.0219 -4.0208 2.9339 2.9348 3.6377 3.6386 7.4241 7.4260
8.3198 8.3217
occupation numbers
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 = 0.2500-0.4371 0.0000 ( 1655 PWs) bands (ev):
-18.2462 -18.2462 -10.2225 -10.2225 -5.0715 -5.0683 -4.6643 -4.6609
-3.9583 -3.9583 2.8753 2.8753 3.6202 3.6209 7.4164 7.4184
8.4839 8.4862
occupation numbers
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 = 0.2500-0.4371 0.2999 ( 1660 PWs) bands (ev):
-18.2174 -18.2174 -10.2403 -10.2403 -5.1183 -5.1157 -4.5609 -4.5585
-4.2167 -4.2148 3.1722 3.1735 3.6878 3.6886 7.2473 7.2485
8.0824 8.0830
occupation numbers
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 = 0.2500-0.4371-0.7498 ( 1661 PWs) bands (ev):
-18.1972 -18.1972 -10.2456 -10.2456 -5.1138 -5.1114 -4.4827 -4.4803
-4.4730 -4.4727 3.5325 3.5336 3.7843 3.7843 6.8972 6.8978
7.8921 7.8922
occupation numbers
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 = 0.2500-0.4371-0.5999 ( 1670 PWs) bands (ev):
-18.1889 -18.1889 -10.2459 -10.2459 -5.0870 -5.0854 -4.6174 -4.6174
-4.4423 -4.4406 3.6711 3.6721 3.8997 3.8998 6.7101 6.7106
7.7951 7.7951
occupation numbers
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 = 0.2500-0.3014-0.0750 ( 1649 PWs) bands (ev):
-18.2793 -18.2793 -10.0249 -10.0249 -5.4443 -5.4420 -4.6055 -4.6029
-3.8951 -3.8945 3.0883 3.0887 3.8994 3.9003 6.8153 6.8162
8.8182 8.8188
occupation numbers
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 = 0.2500-0.3014 0.2249 ( 1646 PWs) bands (ev):
-18.2574 -18.2574 -10.0308 -10.0307 -5.4813 -5.4790 -4.5474 -4.5451
-4.1127 -4.1112 3.3415 3.3427 3.8979 3.8988 6.8549 6.8557
8.4956 8.4959
occupation numbers
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 = 0.2500-0.3014 0.3749 ( 1657 PWs) bands (ev):
-18.2264 -18.2264 -10.0341 -10.0340 -5.5066 -5.5043 -4.4718 -4.4687
-4.4481 -4.4477 3.6994 3.7007 3.9647 3.9647 6.9873 6.9878
8.0850 8.0851
occupation numbers
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 = 0.2500-0.3014-0.6748 ( 1668 PWs) bands (ev):
-18.2044 -18.2044 -10.0327 -10.0326 -5.4856 -5.4839 -4.7492 -4.7481
-4.3959 -4.3942 3.7977 3.7988 4.2268 4.2272 7.2403 7.2407
7.6751 7.6754
occupation numbers
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 = 0.2500-0.1657 0.0000 ( 1643 PWs) bands (ev):
-18.3117 -18.3117 -9.9385 -9.9384 -5.5814 -5.5795 -4.4307 -4.4285
-3.8499 -3.8499 3.1940 3.1940 3.8991 3.9002 6.1745 6.1751
9.3094 9.3097
occupation numbers
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 = 0.2500-0.1657 0.1500 ( 1654 PWs) bands (ev):
-18.2982 -18.2982 -9.9400 -9.9399 -5.6061 -5.6042 -4.4037 -4.4015
-3.9865 -3.9854 3.3550 3.3558 3.8797 3.8806 6.2302 6.2307
9.1140 9.1141
occupation numbers
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 = 0.2500-0.1657 0.2999 ( 1655 PWs) bands (ev):
-18.2656 -18.2656 -9.9402 -9.9402 -5.6494 -5.6472 -4.3542 -4.3513
-4.3151 -4.3149 3.6907 3.6922 3.9008 3.9008 6.4628 6.4632
8.7078 8.7079
occupation numbers
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 = 0.2500-0.1657 0.4499 ( 1658 PWs) bands (ev):
-18.2328 -18.2328 -9.9354 -9.9354 -5.6526 -5.6506 -4.7223 -4.7205
-4.2641 -4.2625 3.7067 3.7078 4.2689 4.2695 6.9423 6.9425
8.2459 8.2462
occupation numbers
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 = 0.2500-0.1657-0.5999 ( 1682 PWs) bands (ev):
-18.2192 -18.2191 -9.9320 -9.9320 -5.6286 -5.6273 -4.9065 -4.9065
-4.2347 -4.2331 3.6841 3.6852 4.4621 4.4621 7.5231 7.5231
7.7007 7.7010
occupation numbers
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 = 0.2500-0.0300 0.0750 ( 1641 PWs) bands (ev):
-18.3164 -18.3164 -10.0355 -10.0355 -5.4113 -5.4097 -4.2003 -4.1983
-3.9189 -3.9183 3.2236 3.2242 3.5419 3.5428 5.9617 5.9624
9.1981 9.1985
occupation numbers
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 = 0.2500-0.0300 0.2249 ( 1649 PWs) bands (ev):
-18.2921 -18.2921 -10.0359 -10.0359 -5.4527 -5.4507 -4.1818 -4.1791
-4.1464 -4.1461 3.3428 3.3441 3.5920 3.5921 6.2785 6.2792
8.8732 8.8737
occupation numbers
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 = 0.2500-0.0300 0.3749 ( 1646 PWs) bands (ev):
-18.2574 -18.2574 -10.0308 -10.0307 -5.4813 -5.4790 -4.5474 -4.5451
-4.1127 -4.1112 3.3415 3.3427 3.8979 3.8988 6.8549 6.8557
8.4956 8.4959
occupation numbers
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 = 0.2500-0.0300 0.5249 ( 1655 PWs) bands (ev):
-18.2328 -18.2328 -10.0228 -10.0228 -5.4535 -5.4518 -4.8679 -4.8664
-4.0767 -4.0753 3.2982 3.2991 4.2141 4.2145 7.5473 7.5480
8.1183 8.1186
occupation numbers
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 = 0.3750 0.1586 0.2249 ( 1648 PWs) bands (ev):
-18.2378 -18.2378 -10.4283 -10.4283 -4.7420 -4.7399 -4.1573 -4.1546
-4.1469 -4.1466 2.7049 2.7055 3.1588 3.1588 6.7398 6.7412
8.4078 8.4099
occupation numbers
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 = 0.3750 0.1586 0.3749 ( 1647 PWs) bands (ev):
-18.2221 -18.2221 -10.4254 -10.4254 -4.7630 -4.7604 -4.3176 -4.3150
-4.1459 -4.1445 2.7319 2.7331 3.2092 3.2103 7.0390 7.0403
8.4575 8.4589
occupation numbers
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 = 0.3750 0.1586 0.5249 ( 1654 PWs) bands (ev):
-18.2112 -18.2112 -10.4180 -10.4180 -4.7206 -4.7181 -4.5213 -4.5188
-4.1419 -4.1407 2.8188 2.8197 3.3283 3.3291 6.9335 6.9341
9.0424 9.0431
occupation numbers
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 = 0.3750 0.1586-0.0750 ( 1649 PWs) bands (ev):
-18.2490 -18.2490 -10.4250 -10.4250 -4.7029 -4.7011 -4.1569 -4.1548
-4.0945 -4.0938 2.8796 2.8805 3.0840 3.0849 6.3151 6.3160
8.6399 8.6416
occupation numbers
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 = 0.3750 0.2943 0.2999 ( 1654 PWs) bands (ev):
-18.2157 -18.2157 -10.4984 -10.4984 -4.6040 -4.6034 -4.2430 -4.2406
-4.1806 -4.1784 2.6888 2.6898 3.1032 3.1043 6.6973 6.6976
8.8962 8.8978
occupation numbers
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 = 0.3750 0.2943 0.4499 ( 1650 PWs) bands (ev):
-18.2127 -18.2127 -10.4873 -10.4873 -4.5847 -4.5834 -4.2962 -4.2901
-4.2534 -4.2477 2.7621 2.7640 3.0306 3.0327 6.8337 6.8337
9.2544 9.2558
occupation numbers
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 = 0.3750 0.2943 0.5999 ( 1652 PWs) bands (ev):
-18.2116 -18.2116 -10.4805 -10.4805 -4.5454 -4.5441 -4.3602 -4.3602
-4.2815 -4.2802 2.8758 2.8758 2.9902 2.9902 6.7828 6.7829
9.7136 9.7142
occupation numbers
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 = 0.3750 0.2943-0.1500 ( 1668 PWs) bands (ev):
-18.2191 -18.2191 -10.5017 -10.5017 -4.5728 -4.5726 -4.2103 -4.2102
-4.1947 -4.1946 2.8635 2.8638 3.1808 3.1808 6.2430 6.2432
8.9411 8.9428
occupation numbers
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 = 0.3750 0.2943-0.0000 ( 1665 PWs) bands (ev):
-18.2205 -18.2205 -10.5009 -10.5009 -4.5391 -4.5390 -4.2485 -4.2485
-4.1866 -4.1866 3.0492 3.0495 3.1931 3.1931 5.9697 5.9698
9.1261 9.1273
occupation numbers
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 = 0.3750 0.4300 0.3749 ( 1654 PWs) bands (ev):
-18.2112 -18.2112 -10.4180 -10.4180 -4.7206 -4.7181 -4.5213 -4.5188
-4.1419 -4.1407 2.8188 2.8197 3.3283 3.3291 6.9335 6.9341
9.0424 9.0431
occupation numbers
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 = 0.3750 0.4300 0.5249 ( 1654 PWs) bands (ev):
-18.2180 -18.2180 -10.4047 -10.4047 -4.6996 -4.6958 -4.5596 -4.5558
-4.1355 -4.1351 2.8038 2.8043 3.2776 3.2781 7.0277 7.0283
9.3197 9.3206
occupation numbers
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 = 0.3750 0.4300-0.2249 ( 1661 PWs) bands (ev):
-18.2019 -18.2019 -10.4297 -10.4297 -4.7316 -4.7295 -4.4450 -4.4434
-4.2410 -4.2392 3.0524 3.0533 3.4163 3.4168 6.5453 6.5458
8.6633 8.6637
occupation numbers
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 = 0.3750 0.4300-0.0750 ( 1666 PWs) bands (ev):
-18.1955 -18.1955 -10.4329 -10.4329 -4.6997 -4.6980 -4.3916 -4.3907
-4.3799 -4.3791 3.4004 3.4010 3.5033 3.5034 6.1074 6.1077
8.3142 8.3142
occupation numbers
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 = 0.3750 0.5658 0.4499 ( 1646 PWs) bands (ev):
-18.2268 -18.2268 -10.2227 -10.2227 -5.0373 -5.0364 -4.8246 -4.8246
-4.0160 -4.0149 2.9108 2.9114 3.8019 3.8019 7.5310 7.5318
8.6503 8.6503
occupation numbers
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 = 0.3750 0.5658 0.5999 ( 1658 PWs) bands (ev):
-18.2347 -18.2347 -10.2150 -10.2150 -5.0113 -5.0113 -4.8658 -4.8658
-3.9584 -3.9584 2.8277 2.8277 3.7927 3.7927 7.6330 7.6330
8.7868 8.7868
occupation numbers
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 = 0.3750 0.5658 0.8998 ( 1668 PWs) bands (ev):
-18.2078 -18.2078 -10.2373 -10.2373 -5.0811 -5.0796 -4.7228 -4.7227
-4.1966 -4.1948 3.2081 3.2091 3.8377 3.8377 7.1634 7.1642
8.2657 8.2657
occupation numbers
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 = 0.3750 0.5658-0.1500 ( 1670 PWs) bands (ev):
-18.1889 -18.1889 -10.2459 -10.2459 -5.0870 -5.0854 -4.6174 -4.6174
-4.4423 -4.4406 3.6711 3.6721 3.8997 3.8998 6.7101 6.7106
7.7951 7.7951
occupation numbers
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 = 0.3750 0.5658-0.0000 ( 1661 PWs) bands (ev):
-18.1811 -18.1811 -10.2477 -10.2477 -5.0661 -5.0661 -4.5768 -4.5768
-4.5683 -4.5683 3.9310 3.9310 3.9412 3.9412 6.4815 6.4815
7.5734 7.5734
occupation numbers
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 = 0.3750-0.3843-0.0750 ( 1651 PWs) bands (ev):
-18.2529 -18.2529 -10.0126 -10.0126 -5.4124 -5.4106 -4.9473 -4.9454
-3.8783 -3.8777 2.9963 2.9967 4.2152 4.2156 7.7831 7.7842
8.4829 8.4839
occupation numbers
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 = 0.3750-0.3843 0.2249 ( 1655 PWs) bands (ev):
-18.2328 -18.2328 -10.0228 -10.0228 -5.4535 -5.4518 -4.8679 -4.8664
-4.0767 -4.0753 3.2982 3.2991 4.2141 4.2145 7.5473 7.5480
8.1183 8.1186
occupation numbers
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 = 0.3750-0.3843 0.3749 ( 1668 PWs) bands (ev):
-18.2044 -18.2044 -10.0327 -10.0326 -5.4856 -5.4839 -4.7492 -4.7481
-4.3959 -4.3942 3.7977 3.7988 4.2268 4.2272 7.2403 7.2407
7.6751 7.6754
occupation numbers
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 = 0.3750-0.3843-0.6748 ( 1665 PWs) bands (ev):
-18.1843 -18.1843 -10.0362 -10.0362 -5.4743 -5.4731 -4.6657 -4.6642
-4.6565 -4.6564 4.2078 4.2086 4.2641 4.2641 7.0787 7.0789
7.3121 7.3123
occupation numbers
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 = 0.3750-0.2486 0.0000 ( 1652 PWs) bands (ev):
-18.2745 -18.2745 -9.9237 -9.9236 -5.5856 -5.5835 -4.8591 -4.8568
-3.8252 -3.8252 3.0604 3.0604 4.3004 4.3012 7.1349 7.1354
9.0290 9.0293
occupation numbers
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 = 0.3750-0.2486 0.1500 ( 1657 PWs) bands (ev):
-18.2623 -18.2623 -9.9280 -9.9279 -5.6096 -5.6075 -4.8204 -4.8183
-3.9485 -3.9474 3.2435 3.2442 4.2897 4.2904 7.0558 7.0561
8.7539 8.7541
occupation numbers
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 = 0.3750-0.2486 0.2999 ( 1658 PWs) bands (ev):
-18.2328 -18.2328 -9.9354 -9.9354 -5.6526 -5.6506 -4.7223 -4.7205
-4.2641 -4.2625 3.7067 3.7078 4.2689 4.2695 6.9423 6.9425
8.2459 8.2462
occupation numbers
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 = 0.3750-0.2486 0.4499 ( 1666 PWs) bands (ev):
-18.2031 -18.2031 -9.9387 -9.9386 -5.6607 -5.6589 -4.6259 -4.6234
-4.6100 -4.6096 4.1709 4.1721 4.2933 4.2933 6.9951 6.9951
7.7541 7.7545
occupation numbers
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 = 0.3750-0.2486-0.5999 ( 1662 PWs) bands (ev):
-18.1907 -18.1907 -9.9387 -9.9387 -5.6443 -5.6431 -4.7836 -4.7836
-4.5732 -4.5718 4.2218 4.2227 4.4617 4.4617 7.2208 7.2208
7.3661 7.3664
occupation numbers
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 = 0.3750-0.1128 0.0750 ( 1649 PWs) bands (ev):
-18.2793 -18.2793 -10.0249 -10.0249 -5.4443 -5.4420 -4.6055 -4.6029
-3.8951 -3.8945 3.0883 3.0887 3.8994 3.9003 6.8153 6.8162
8.8182 8.8188
occupation numbers
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 = 0.3750-0.1128 0.2249 ( 1646 PWs) bands (ev):
-18.2574 -18.2574 -10.0308 -10.0307 -5.4813 -5.4790 -4.5474 -4.5451
-4.1127 -4.1112 3.3415 3.3427 3.8979 3.8988 6.8549 6.8557
8.4956 8.4959
occupation numbers
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 = 0.3750-0.1128 0.3749 ( 1657 PWs) bands (ev):
-18.2264 -18.2264 -10.0341 -10.0340 -5.5066 -5.5043 -4.4718 -4.4687
-4.4481 -4.4477 3.6994 3.7007 3.9647 3.9647 6.9873 6.9878
8.0850 8.0851
occupation numbers
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 = 0.3750-0.1128 0.5249 ( 1668 PWs) bands (ev):
-18.2044 -18.2044 -10.0327 -10.0326 -5.4856 -5.4839 -4.7492 -4.7481
-4.3959 -4.3942 3.7977 3.7988 4.2268 4.2272 7.2403 7.2407
7.6751 7.6754
occupation numbers
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 = 0.3750 0.0229 0.1500 ( 1643 PWs) bands (ev):
-18.2642 -18.2642 -10.2385 -10.2385 -5.0886 -5.0862 -4.3116 -4.3089
-4.0363 -4.0352 2.9771 2.9783 3.3749 3.3760 6.7646 6.7661
8.4324 8.4340
occupation numbers
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 = 0.3750 0.0229 0.2999 ( 1654 PWs) bands (ev):
-18.2408 -18.2408 -10.2427 -10.2427 -5.1240 -5.1215 -4.2747 -4.2711
-4.2546 -4.2541 3.0526 3.0538 3.4812 3.4812 7.1234 7.1252
8.0950 8.0965
occupation numbers
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 = 0.3750 0.0229 0.4499 ( 1660 PWs) bands (ev):
-18.2174 -18.2174 -10.2403 -10.2403 -5.1183 -5.1157 -4.5609 -4.5585
-4.2167 -4.2148 3.1722 3.1735 3.6878 3.6886 7.2473 7.2485
8.0824 8.0830
occupation numbers
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 = 0.3750 0.0229 0.5999 ( 1668 PWs) bands (ev):
-18.2078 -18.2078 -10.2373 -10.2373 -5.0811 -5.0796 -4.7228 -4.7227
-4.1966 -4.1948 3.2081 3.2091 3.8377 3.8377 7.1634 7.1642
8.2657 8.2657
occupation numbers
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 = 0.3750 0.0229-0.0000 ( 1649 PWs) bands (ev):
-18.2740 -18.2740 -10.2350 -10.2350 -5.0673 -5.0649 -4.3299 -4.3271
-3.9587 -3.9586 2.9998 2.9998 3.3188 3.3197 6.5949 6.5962
8.6228 8.6244
occupation numbers
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 =-0.5000-0.2115-0.2999 ( 1642 PWs) bands (ev):
-18.2155 -18.2155 -10.5022 -10.5022 -4.6295 -4.6295 -4.1936 -4.1936
-4.1732 -4.1732 2.5668 2.5668 3.1117 3.1117 6.8757 6.8757
8.6580 8.6580
occupation numbers
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 =-0.5000-0.2115-0.1500 ( 1654 PWs) bands (ev):
-18.2157 -18.2157 -10.4984 -10.4984 -4.6040 -4.6034 -4.2430 -4.2406
-4.1806 -4.1784 2.6888 2.6898 3.1032 3.1043 6.6973 6.6976
8.8962 8.8978
occupation numbers
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 =-0.5000-0.2115 0.0000 ( 1657 PWs) bands (ev):
-18.2159 -18.2159 -10.4945 -10.4945 -4.5684 -4.5678 -4.3043 -4.3043
-4.1811 -4.1805 2.8342 2.8344 3.0782 3.0782 6.5300 6.5302
9.2270 9.2286
occupation numbers
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 =-0.5000-0.0758-0.2249 ( 1647 PWs) bands (ev):
-18.2221 -18.2221 -10.4254 -10.4254 -4.7630 -4.7604 -4.3176 -4.3150
-4.1459 -4.1445 2.7319 2.7331 3.2092 3.2103 7.0390 7.0403
8.4575 8.4589
occupation numbers
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 =-0.5000-0.0758-0.0750 ( 1650 PWs) bands (ev):
-18.2308 -18.2308 -10.4164 -10.4164 -4.7346 -4.7317 -4.3429 -4.3397
-4.1183 -4.1178 2.8405 2.8418 3.0958 3.0972 6.9096 6.9108
8.6902 8.6921
occupation numbers
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 =-0.5000-0.0758-0.8248 ( 1659 PWs) bands (ev):
-18.2101 -18.2101 -10.4310 -10.4310 -4.7718 -4.7694 -4.2820 -4.2811
-4.2658 -4.2640 2.8466 2.8475 3.3092 3.3092 6.8650 6.8656
8.4836 8.4836
occupation numbers
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 =-0.5000-0.0758-0.6748 ( 1661 PWs) bands (ev):
-18.2019 -18.2019 -10.4297 -10.4297 -4.7316 -4.7295 -4.4450 -4.4434
-4.2410 -4.2392 3.0524 3.0533 3.4163 3.4168 6.5453 6.5458
8.6633 8.6637
occupation numbers
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 =-0.5000 0.0600-0.1500 ( 1649 PWs) bands (ev):
-18.2377 -18.2377 -10.2289 -10.2289 -5.0886 -5.0857 -4.6364 -4.6333
-4.0219 -4.0208 2.9339 2.9348 3.6377 3.6386 7.4241 7.4260
8.3198 8.3217
occupation numbers
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 =-0.5000 0.0600 0.0000 ( 1655 PWs) bands (ev):
-18.2462 -18.2462 -10.2225 -10.2225 -5.0715 -5.0683 -4.6643 -4.6609
-3.9583 -3.9583 2.8753 2.8753 3.6202 3.6209 7.4164 7.4184
8.4840 8.4862
occupation numbers
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 =-0.5000 0.0600 0.2999 ( 1660 PWs) bands (ev):
-18.2174 -18.2174 -10.2403 -10.2403 -5.1183 -5.1157 -4.5609 -4.5585
-4.2167 -4.2148 3.1722 3.1735 3.6878 3.6886 7.2473 7.2485
8.0825 8.0830
occupation numbers
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 =-0.5000 0.0600-0.7498 ( 1661 PWs) bands (ev):
-18.1972 -18.1972 -10.2456 -10.2456 -5.1138 -5.1114 -4.4827 -4.4803
-4.4730 -4.4727 3.5325 3.5336 3.7843 3.7843 6.8972 6.8978
7.8921 7.8922
occupation numbers
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 =-0.5000 0.0600-0.5999 ( 1670 PWs) bands (ev):
-18.1889 -18.1889 -10.2459 -10.2459 -5.0870 -5.0854 -4.6174 -4.6174
-4.4423 -4.4406 3.6711 3.6721 3.8997 3.8998 6.7101 6.7106
7.7951 7.7951
occupation numbers
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 =-0.5000 0.1957-0.0750 ( 1651 PWs) bands (ev):
-18.2529 -18.2529 -10.0126 -10.0126 -5.4124 -5.4106 -4.9473 -4.9454
-3.8783 -3.8777 2.9963 2.9967 4.2152 4.2156 7.7831 7.7842
8.4829 8.4839
occupation numbers
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 =-0.5000 0.1957 0.2249 ( 1655 PWs) bands (ev):
-18.2328 -18.2328 -10.0228 -10.0228 -5.4535 -5.4518 -4.8679 -4.8664
-4.0767 -4.0753 3.2982 3.2991 4.2141 4.2145 7.5473 7.5480
8.1183 8.1186
occupation numbers
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 =-0.5000 0.1957 0.3749 ( 1668 PWs) bands (ev):
-18.2044 -18.2044 -10.0327 -10.0326 -5.4856 -5.4839 -4.7492 -4.7481
-4.3959 -4.3942 3.7977 3.7988 4.2268 4.2272 7.2403 7.2407
7.6751 7.6754
occupation numbers
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 =-0.5000 0.1957-0.6748 ( 1665 PWs) bands (ev):
-18.1843 -18.1843 -10.0362 -10.0362 -5.4743 -5.4731 -4.6657 -4.6642
-4.6565 -4.6564 4.2078 4.2086 4.2641 4.2641 7.0787 7.0789
7.3121 7.3123
occupation numbers
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 =-0.5000-0.7544-0.5999 ( 1658 PWs) bands (ev):
-18.2591 -18.2591 -9.9155 -9.9155 -5.5490 -5.5490 -5.0713 -5.0713
-3.8149 -3.8149 3.0070 3.0070 4.4807 4.4807 7.8658 7.8658
8.8010 8.8010
occupation numbers
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 =-0.5000-0.7544-0.4499 ( 1658 PWs) bands (ev):
-18.2474 -18.2474 -9.9211 -9.9211 -5.5775 -5.5767 -5.0240 -5.0240
-3.9326 -3.9316 3.1974 3.1981 4.4736 4.4736 7.7739 7.7739
8.3223 8.3223
occupation numbers
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 =-0.5000-0.7544-0.2999 ( 1682 PWs) bands (ev):
-18.2192 -18.2191 -9.9320 -9.9320 -5.6286 -5.6273 -4.9065 -4.9065
-4.2347 -4.2331 3.6841 3.6852 4.4621 4.4621 7.5231 7.5231
7.7007 7.7010
occupation numbers
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 =-0.5000-0.7544-0.1500 ( 1662 PWs) bands (ev):
-18.1907 -18.1907 -9.9387 -9.9387 -5.6443 -5.6431 -4.7836 -4.7836
-4.5732 -4.5718 4.2218 4.2227 4.4617 4.4617 7.2208 7.2208
7.3661 7.3664
occupation numbers
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 =-0.5000-0.7544-1.1997 ( 1628 PWs) bands (ev):
-18.1789 -18.1789 -9.9402 -9.9402 -5.6323 -5.6323 -4.7351 -4.7351
-4.7268 -4.7268 4.4600 4.4600 4.4715 4.4715 7.0776 7.0776
7.2683 7.2683
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is -0.3815 ev
! total energy = -33.98068216 Ry
Harris-Foulkes estimate = -33.98068216 Ry
estimated scf accuracy < 7.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -20.79438863 Ry
hartree contribution = 13.22506624 Ry
xc contribution = -10.75835611 Ry
ewald contribution = -15.65300364 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 8 iterations
Writing output data file HCN.save
init_run : 2.90s CPU 1.58s WALL ( 1 calls)
electrons : 69.51s CPU 37.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.59s CPU 1.39s WALL ( 1 calls)
potinit : 0.12s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 60.39s CPU 32.19s WALL ( 8 calls)
sum_band : 8.78s CPU 4.77s WALL ( 8 calls)
v_of_rho : 0.06s CPU 0.03s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.06s CPU 0.03s WALL ( 9 calls)
newd : 0.08s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.09s WALL ( 2550 calls)
cegterg : 59.84s CPU 31.86s WALL ( 1200 calls)
Called by sum_band:
sum_band:bec : 0.53s CPU 0.28s WALL ( 1200 calls)
addusdens : 0.04s CPU 0.02s WALL ( 8 calls)
Called by *egterg:
h_psi : 39.29s CPU 21.28s WALL ( 3959 calls)
s_psi : 0.36s CPU 0.21s WALL ( 3959 calls)
g_psi : 0.03s CPU 0.02s WALL ( 2609 calls)
cdiaghg : 19.17s CPU 9.71s WALL ( 3809 calls)
cegterg:over : 0.92s CPU 0.54s WALL ( 2609 calls)
cegterg:upda : 0.80s CPU 0.49s WALL ( 2609 calls)
cegterg:last : 0.46s CPU 0.22s WALL ( 1200 calls)
cdiaghg:chol : 1.11s CPU 0.54s WALL ( 3809 calls)
cdiaghg:inve : 0.22s CPU 0.13s WALL ( 3809 calls)
cdiaghg:para : 1.35s CPU 0.71s WALL ( 7618 calls)
Called by h_psi:
h_psi:vloc : 38.17s CPU 20.59s WALL ( 3959 calls)
h_psi:vnl : 1.09s CPU 0.67s WALL ( 3959 calls)
add_vuspsi : 0.38s CPU 0.28s WALL ( 3959 calls)
General routines
calbec : 0.89s CPU 0.51s WALL ( 5159 calls)
fft : 0.19s CPU 0.09s WALL ( 263 calls)
ffts : 0.04s CPU 0.02s WALL ( 68 calls)
fftw : 43.50s CPU 23.47s WALL ( 266448 calls)
interpolate : 0.10s CPU 0.05s WALL ( 68 calls)
Parallel routines
fft_scatter : 18.54s CPU 9.90s WALL ( 266779 calls)
PWSCF : 1m15.39s CPU 0m43.74s WALL
This run was terminated on: 15:41:37 10Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=