Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 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
file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 56 41 12 1667 1055 165
Max 57 42 13 1670 1067 168
Sum 2029 1495 433 60039 38157 5961
bravais-lattice index = 14
lattice parameter (alat) = 8.2312 a.u.
unit-cell volume = 394.3471 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 3
number of electrons = 36.00
number of Kohn-Sham states= 44
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 433.0000 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)= 8.231226 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 Sn read from file:
/users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
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 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ti read from file:
/users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF
MD5 check sum: 490816c065db03488b8f3a1c39de4952
Pseudo is Norm-conserving, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 600 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
PseudoPot. # 3 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 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
Sn 14.00 118.71000 Sn( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
Pt 10.00 195.08400 Pt( 1.00)
6 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 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 inv. 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 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 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 2 3
120 deg rotation - cryst. axis [0,0,1]
-2C3 -2 -3
120 deg rotation - cryst. axis [0,0,1] E
3s_v 4 5 -6
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 6 -4 -5
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 60039 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 38157 G-vectors FFT dimensions: ( 48, 48, 48)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 282, 44)
NL pseudopotentials 0.22 Mb ( 141, 102)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.01 Mb ( 1669)
G-vector shells 0.00 Mb ( 443)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.76 Mb ( 282, 176)
Each subspace H/S matrix 0.03 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.14 Mb ( 102, 2, 44)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 35.88680, renormalised to 36.00000
Starting wfc are 36 randomized atomic wfcs + 8 random wfc
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.57E-04, avg # of iterations = 5.2
total cpu time spent up to now is 21.6 secs
total energy = -343.54393827 Ry
Harris-Foulkes estimate = -343.71206972 Ry
estimated scf accuracy < 0.25993205 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.22E-04, avg # of iterations = 3.9
total cpu time spent up to now is 29.0 secs
total energy = -343.49595350 Ry
Harris-Foulkes estimate = -343.82050771 Ry
estimated scf accuracy < 0.83242403 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.22E-04, avg # of iterations = 4.4
total cpu time spent up to now is 37.6 secs
total energy = -343.62607874 Ry
Harris-Foulkes estimate = -343.67425542 Ry
estimated scf accuracy < 0.14653881 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-04, avg # of iterations = 3.6
total cpu time spent up to now is 43.5 secs
total energy = -343.65381767 Ry
Harris-Foulkes estimate = -343.65869755 Ry
estimated scf accuracy < 0.01589710 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.42E-05, avg # of iterations = 4.1
total cpu time spent up to now is 50.0 secs
total energy = -343.65607813 Ry
Harris-Foulkes estimate = -343.65629809 Ry
estimated scf accuracy < 0.00066667 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 5.1
total cpu time spent up to now is 59.1 secs
total energy = -343.65633863 Ry
Harris-Foulkes estimate = -343.65635849 Ry
estimated scf accuracy < 0.00006029 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 3.0
total cpu time spent up to now is 65.0 secs
total energy = -343.65634766 Ry
Harris-Foulkes estimate = -343.65634796 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-09, avg # of iterations = 5.1
total cpu time spent up to now is 74.0 secs
total energy = -343.65634840 Ry
Harris-Foulkes estimate = -343.65634855 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 3.0
total cpu time spent up to now is 79.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4693 PWs) bands (ev):
-43.6841 -43.6841 -20.3646 -20.3646 -19.7084 -19.7084 -19.7084 -19.7084
-7.9256 -7.9256 -7.9256 -7.9256 -6.9078 -6.9078 -6.8965 -6.8965
-6.8965 -6.8965 3.4480 3.4480 8.5619 8.5619 8.5619 8.5619
9.2314 9.2314 9.9574 9.9574 9.9574 9.9574 13.1474 13.1474
13.5840 13.5840 13.5840 13.5840 15.0749 15.0749 15.0749 15.0749
17.2728 17.2728 17.6934 17.6934
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 4765 PWs) bands (ev):
-43.6840 -43.6840 -20.3650 -20.3650 -19.7097 -19.7097 -19.7085 -19.7085
-7.9265 -7.9252 -7.9252 -7.9231 -6.9068 -6.9068 -6.8966 -6.8962
-6.8962 -6.8922 3.6919 3.6919 8.4567 8.5295 8.5295 8.6562
9.1829 9.1829 9.8568 9.9737 9.9737 10.1753 12.6420 12.6420
13.2801 13.2801 13.5098 13.5265 14.9279 15.0315 15.0315 15.0923
16.5033 16.5033 17.8621 17.8621
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 4753 PWs) bands (ev):
-43.6837 -43.6837 -20.3659 -20.3659 -19.7127 -19.7127 -19.7088 -19.7088
-7.9250 -7.9240 -7.9240 -7.9208 -6.9044 -6.9044 -6.8954 -6.8954
-6.8924 -6.8869 4.3486 4.3486 8.4234 8.4237 8.4237 8.6609
9.1299 9.1299 9.9035 9.9035 9.9399 10.3503 11.2893 11.2893
13.0889 13.0889 13.3178 13.3849 14.8439 14.9693 14.9693 15.0401
15.7732 15.7732 17.5450 17.5451
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 4747 PWs) bands (ev):
-43.6834 -43.6834 -20.3666 -20.3666 -19.7150 -19.7150 -19.7090 -19.7090
-7.9231 -7.9231 -7.9223 -7.9205 -6.9025 -6.9025 -6.8947 -6.8947
-6.8871 -6.8846 5.0811 5.0811 8.2333 8.2333 8.4807 8.5835
9.1844 9.1844 9.4968 9.4968 10.1423 10.3317 10.4754 10.4754
13.0299 13.0299 13.1916 13.2386 14.9066 14.9389 14.9389 14.9929
15.1961 15.1961 17.0785 17.0785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 4765 PWs) bands (ev):
-43.6840 -43.6840 -20.3650 -20.3650 -19.7097 -19.7097 -19.7085 -19.7085
-7.9265 -7.9252 -7.9252 -7.9231 -6.9068 -6.9068 -6.8966 -6.8962
-6.8962 -6.8922 3.6919 3.6919 8.4567 8.5295 8.5295 8.6562
9.1829 9.1829 9.8568 9.9737 9.9737 10.1753 12.6419 12.6420
13.2801 13.2801 13.5098 13.5265 14.9279 15.0315 15.0315 15.0923
16.5033 16.5033 17.8621 17.8621
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 4797 PWs) bands (ev):
-43.6839 -43.6839 -20.3651 -20.3651 -19.7099 -19.7099 -19.7088 -19.7088
-7.9266 -7.9266 -7.9231 -7.9231 -6.9068 -6.9068 -6.8967 -6.8967
-6.8931 -6.8931 3.7724 3.7724 8.3660 8.3660 8.6785 8.6785
9.2122 9.2122 9.9048 9.9048 10.1104 10.1104 12.7069 12.7069
13.1775 13.1775 13.3484 13.3484 14.9084 14.9084 15.0478 15.0478
16.5338 16.5338 17.4756 17.4756
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 4786 PWs) bands (ev):
-43.6837 -43.6837 -20.3660 -20.3655 -19.7122 -19.7118 -19.7092 -19.7090
-7.9263 -7.9260 -7.9231 -7.9205 -6.9055 -6.9053 -6.8956 -6.8945
-6.8930 -6.8885 4.2880 4.2919 8.1989 8.2261 8.6541 8.7805
9.2157 9.2277 9.9402 9.9463 10.0181 10.3044 11.7426 11.7765
12.9111 12.9220 13.1374 13.1953 14.7580 14.8350 14.9577 14.9958
16.0614 16.1052 16.8436 17.0333
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 4750 PWs) bands (ev):
-43.6835 -43.6834 -20.3670 -20.3659 -19.7146 -19.7140 -19.7096 -19.7094
-7.9248 -7.9248 -7.9225 -7.9193 -6.9033 -6.9032 -6.8949 -6.8945
-6.8886 -6.8858 5.0081 5.0215 8.1291 8.1890 8.6024 8.7245
9.2101 9.2724 9.6280 9.7603 10.1733 10.3611 10.6633 10.7293
12.7502 12.7594 12.9994 13.0570 14.7815 14.8352 14.8750 14.9240
15.3504 15.4294 16.5423 16.7163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 4774 PWs) bands (ev):
-43.6834 -43.6833 -20.3674 -20.3660 -19.7153 -19.7147 -19.7097 -19.7096
-7.9250 -7.9241 -7.9204 -7.9202 -6.9023 -6.9020 -6.8954 -6.8941
-6.8869 -6.8853 5.3004 5.3214 8.1821 8.2690 8.5579 8.5931
9.2337 9.2689 9.2940 9.5122 10.3192 10.3564 10.3675 10.5381
12.6360 12.6548 12.9991 13.0268 14.7693 14.7940 14.9867 15.0182
15.0921 15.1539 16.4074 16.5785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 4750 PWs) bands (ev):
-43.6836 -43.6835 -20.3669 -20.3657 -19.7139 -19.7135 -19.7094 -19.7093
-7.9252 -7.9248 -7.9227 -7.9194 -6.9037 -6.9030 -6.8954 -6.8943
-6.8909 -6.8856 4.7694 4.7813 8.2669 8.2945 8.4975 8.6911
9.1394 9.2273 9.7411 9.7936 10.1306 10.4033 10.9766 11.0266
12.5704 12.6233 13.1140 13.1770 14.7354 14.7826 15.0196 15.1222
15.5809 15.6766 16.4451 16.5853
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 4784 PWs) bands (ev):
-43.6838 -43.6838 -20.3658 -20.3653 -19.7114 -19.7113 -19.7089 -19.7088
-7.9262 -7.9249 -7.9245 -7.9210 -6.9057 -6.9052 -6.8958 -6.8953
-6.8947 -6.8889 4.0726 4.0761 8.3454 8.4456 8.4888 8.7157
9.1259 9.2171 9.8885 9.9677 9.9868 10.2954 12.0211 12.0883
12.8438 12.8564 13.3508 13.3857 14.8182 14.9272 14.9963 15.1066
16.2454 16.3547 16.8865 16.9424
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 4753 PWs) bands (ev):
-43.6837 -43.6837 -20.3659 -20.3659 -19.7127 -19.7127 -19.7088 -19.7088
-7.9250 -7.9240 -7.9240 -7.9208 -6.9044 -6.9044 -6.8954 -6.8954
-6.8924 -6.8869 4.3486 4.3486 8.4234 8.4237 8.4237 8.6609
9.1299 9.1299 9.9035 9.9035 9.9399 10.3503 11.2893 11.2893
13.0889 13.0889 13.3178 13.3849 14.8439 14.9693 14.9693 15.0401
15.7732 15.7732 17.5450 17.5451
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 4786 PWs) bands (ev):
-43.6837 -43.6837 -20.3660 -20.3655 -19.7122 -19.7118 -19.7092 -19.7090
-7.9263 -7.9260 -7.9231 -7.9205 -6.9055 -6.9053 -6.8956 -6.8945
-6.8930 -6.8885 4.2880 4.2919 8.1989 8.2261 8.6541 8.7805
9.2157 9.2277 9.9402 9.9463 10.0181 10.3044 11.7426 11.7765
12.9112 12.9220 13.1374 13.1953 14.7580 14.8350 14.9577 14.9958
16.0614 16.1052 16.8436 17.0333
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 4768 PWs) bands (ev):
-43.6835 -43.6835 -20.3660 -20.3660 -19.7127 -19.7127 -19.7096 -19.7096
-7.9271 -7.9271 -7.9211 -7.9211 -6.9063 -6.9063 -6.8942 -6.8942
-6.8898 -6.8898 4.6277 4.6277 7.9673 7.9673 8.8593 8.8593
9.3641 9.3641 9.9505 9.9505 10.2490 10.2490 11.6846 11.6846
12.6962 12.6962 12.9228 12.9228 14.6110 14.6110 14.7970 14.7970
15.9806 15.9806 16.2433 16.2433
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 4752 PWs) bands (ev):
-43.6834 -43.6833 -20.3670 -20.3659 -19.7145 -19.7134 -19.7105 -19.7098
-7.9269 -7.9261 -7.9227 -7.9194 -6.9055 -6.9052 -6.8954 -6.8934
-6.8879 -6.8877 5.1826 5.1965 7.9121 7.9601 8.8321 8.9402
9.3377 9.4842 9.8112 9.9808 10.3297 10.3335 10.9146 10.9583
12.3450 12.4444 12.7311 12.7442 14.5817 14.6171 14.6857 14.7497
15.4494 15.5567 15.7475 15.7944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 4767 PWs) bands (ev):
-43.6834 -43.6831 -20.3677 -20.3657 -19.7153 -19.7136 -19.7112 -19.7103
-7.9264 -7.9259 -7.9214 -7.9192 -6.9033 -6.9028 -6.8970 -6.8926
-6.8888 -6.8853 5.5269 5.5587 8.1385 8.3064 8.7743 8.7824
9.1954 9.3686 9.4781 9.6695 10.1798 10.4912 10.6652 10.7269
11.8713 11.9715 12.6932 12.7496 14.6077 14.7140 15.0020 15.0198
15.0603 15.1785 15.5653 15.6101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 4778 PWs) bands (ev):
-43.6834 -43.6832 -20.3677 -20.3656 -19.7148 -19.7138 -19.7105 -19.7103
-7.9266 -7.9250 -7.9207 -7.9193 -6.9024 -6.9022 -6.8965 -6.8920
-6.8909 -6.8848 5.3125 5.3419 8.2835 8.3769 8.5723 8.6510
9.1905 9.2376 9.4009 9.6769 10.2864 10.4690 10.7826 11.0417
11.8099 11.8668 12.8323 12.9140 14.6426 14.6895 15.0975 15.1745
15.3126 15.4703 15.5907 15.6687
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 4750 PWs) bands (ev):
-43.6836 -43.6835 -20.3669 -20.3657 -19.7139 -19.7135 -19.7094 -19.7093
-7.9252 -7.9248 -7.9227 -7.9194 -6.9037 -6.9030 -6.8954 -6.8943
-6.8909 -6.8856 4.7694 4.7813 8.2669 8.2945 8.4975 8.6911
9.1394 9.2273 9.7411 9.7936 10.1306 10.4033 10.9766 11.0266
12.5704 12.6233 13.1140 13.1770 14.7354 14.7826 15.0196 15.1222
15.5809 15.6766 16.4451 16.5853
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 4747 PWs) bands (ev):
-43.6834 -43.6834 -20.3666 -20.3666 -19.7150 -19.7150 -19.7090 -19.7090
-7.9231 -7.9231 -7.9223 -7.9205 -6.9025 -6.9025 -6.8947 -6.8947
-6.8871 -6.8846 5.0811 5.0811 8.2333 8.2333 8.4808 8.5835
9.1844 9.1844 9.4968 9.4968 10.1423 10.3317 10.4754 10.4754
13.0299 13.0299 13.1916 13.2386 14.9066 14.9389 14.9389 14.9929
15.1961 15.1961 17.0785 17.0785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 4750 PWs) bands (ev):
-43.6835 -43.6834 -20.3670 -20.3659 -19.7146 -19.7140 -19.7096 -19.7094
-7.9248 -7.9248 -7.9225 -7.9193 -6.9033 -6.9032 -6.8949 -6.8945
-6.8886 -6.8858 5.0081 5.0215 8.1291 8.1890 8.6024 8.7245
9.2101 9.2724 9.6280 9.7603 10.1733 10.3611 10.6633 10.7293
12.7502 12.7594 12.9994 13.0570 14.7815 14.8352 14.8750 14.9240
15.3504 15.4294 16.5423 16.7163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 4752 PWs) bands (ev):
-43.6834 -43.6833 -20.3670 -20.3659 -19.7145 -19.7134 -19.7105 -19.7098
-7.9269 -7.9261 -7.9227 -7.9194 -6.9055 -6.9052 -6.8954 -6.8934
-6.8879 -6.8877 5.1826 5.1965 7.9121 7.9601 8.8321 8.9402
9.3377 9.4842 9.8112 9.9808 10.3297 10.3335 10.9146 10.9583
12.3450 12.4444 12.7311 12.7442 14.5817 14.6171 14.6857 14.7497
15.4494 15.5567 15.7475 15.7944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 4792 PWs) bands (ev):
-43.6832 -43.6832 -20.3665 -20.3665 -19.7145 -19.7145 -19.7102 -19.7102
-7.9271 -7.9271 -7.9216 -7.9216 -6.9066 -6.9066 -6.8952 -6.8952
-6.8866 -6.8866 5.4865 5.4865 7.8691 7.8691 9.0461 9.0461
9.4468 9.4468 9.9994 9.9994 10.3405 10.3405 10.6590 10.6590
12.4573 12.4573 12.6511 12.6511 14.3447 14.3447 14.4850 14.4850
15.3101 15.3101 15.3583 15.3583
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 4764 PWs) bands (ev):
-43.6833 -43.6831 -20.3673 -20.3659 -19.7153 -19.7137 -19.7112 -19.7102
-7.9272 -7.9261 -7.9234 -7.9198 -6.9058 -6.9050 -6.8973 -6.8935
-6.8879 -6.8850 5.6277 5.6490 7.9769 8.0714 9.0414 9.1173
9.1922 9.5370 9.7180 9.9378 10.1455 10.4659 10.5926 10.5959
12.0205 12.1958 12.5304 12.5918 14.4620 14.5610 14.6405 14.6592
15.1050 15.1640 15.1956 15.2576
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 4767 PWs) bands (ev):
-43.6834 -43.6831 -20.3677 -20.3657 -19.7153 -19.7136 -19.7112 -19.7103
-7.9264 -7.9259 -7.9214 -7.9192 -6.9033 -6.9028 -6.8970 -6.8926
-6.8888 -6.8853 5.5269 5.5587 8.1385 8.3064 8.7743 8.7824
9.1954 9.3686 9.4781 9.6695 10.1798 10.4912 10.6652 10.7269
11.8713 11.9715 12.6932 12.7496 14.6077 14.7140 15.0020 15.0198
15.0603 15.1785 15.5653 15.6101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 4774 PWs) bands (ev):
-43.6834 -43.6833 -20.3674 -20.3660 -19.7153 -19.7147 -19.7097 -19.7096
-7.9250 -7.9241 -7.9204 -7.9202 -6.9023 -6.9020 -6.8954 -6.8941
-6.8869 -6.8853 5.3004 5.3214 8.1821 8.2690 8.5579 8.5931
9.2337 9.2689 9.2940 9.5122 10.3192 10.3564 10.3675 10.5381
12.6360 12.6548 12.9991 13.0268 14.7693 14.7940 14.9867 15.0182
15.0921 15.1539 16.4074 16.5785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 4786 PWs) bands (ev):
-43.6837 -43.6837 -20.3660 -20.3655 -19.7122 -19.7118 -19.7092 -19.7090
-7.9263 -7.9260 -7.9231 -7.9205 -6.9055 -6.9053 -6.8956 -6.8945
-6.8930 -6.8885 4.2880 4.2919 8.1989 8.2261 8.6541 8.7805
9.2157 9.2277 9.9402 9.9463 10.0181 10.3044 11.7426 11.7765
12.9111 12.9220 13.1374 13.1953 14.7580 14.8350 14.9577 14.9958
16.0614 16.1052 16.8436 17.0333
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 4784 PWs) bands (ev):
-43.6838 -43.6838 -20.3658 -20.3653 -19.7114 -19.7113 -19.7089 -19.7088
-7.9262 -7.9249 -7.9245 -7.9210 -6.9057 -6.9052 -6.8958 -6.8953
-6.8947 -6.8889 4.0726 4.0761 8.3454 8.4456 8.4888 8.7157
9.1259 9.2171 9.8885 9.9677 9.9868 10.2954 12.0211 12.0883
12.8438 12.8564 13.3509 13.3857 14.8182 14.9272 14.9963 15.1066
16.2454 16.3547 16.8865 16.9424
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 4748 PWs) bands (ev):
-43.6835 -43.6834 -20.3669 -20.3657 -19.7138 -19.7130 -19.7100 -19.7096
-7.9264 -7.9255 -7.9228 -7.9190 -6.9046 -6.9041 -6.8956 -6.8931
-6.8909 -6.8867 4.8400 4.8530 8.0741 8.1079 8.6644 8.8440
9.2334 9.3287 9.8016 9.9187 10.1680 10.3818 11.2265 11.2830
12.3019 12.3671 12.9650 13.0207 14.6764 14.7166 14.9049 15.0107
15.8109 15.9016 15.9366 16.0475
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 4760 PWs) bands (ev):
-43.6834 -43.6832 -20.3676 -20.3657 -19.7151 -19.7138 -19.7105 -19.7103
-7.9265 -7.9249 -7.9217 -7.9188 -6.9033 -6.9022 -6.8966 -6.8927
-6.8882 -6.8860 5.3851 5.4135 8.1789 8.2704 8.5600 8.8113
9.1797 9.3392 9.4694 9.7788 10.2827 10.3596 10.6366 10.8159
11.9990 12.0674 12.8192 12.8654 14.7091 14.7492 14.8830 15.0018
15.1877 15.2927 15.7513 15.8798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 4750 PWs) bands (ev):
-43.6835 -43.6834 -20.3670 -20.3659 -19.7146 -19.7140 -19.7096 -19.7094
-7.9248 -7.9248 -7.9225 -7.9193 -6.9033 -6.9032 -6.8949 -6.8945
-6.8886 -6.8858 5.0081 5.0215 8.1291 8.1890 8.6024 8.7245
9.2101 9.2724 9.6280 9.7603 10.1733 10.3611 10.6633 10.7293
12.7502 12.7594 12.9994 13.0570 14.7815 14.8352 14.8750 14.9240
15.3504 15.4294 16.5423 16.7163
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 4750 PWs) bands (ev):
-43.6836 -43.6835 -20.3669 -20.3657 -19.7139 -19.7135 -19.7094 -19.7093
-7.9252 -7.9248 -7.9227 -7.9194 -6.9037 -6.9030 -6.8954 -6.8943
-6.8909 -6.8856 4.7694 4.7813 8.2669 8.2945 8.4975 8.6911
9.1394 9.2273 9.7411 9.7936 10.1306 10.4033 10.9766 11.0266
12.5704 12.6233 13.1140 13.1770 14.7354 14.7826 15.0196 15.1222
15.5809 15.6766 16.4451 16.5853
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 4748 PWs) bands (ev):
-43.6835 -43.6834 -20.3669 -20.3657 -19.7138 -19.7130 -19.7100 -19.7096
-7.9264 -7.9255 -7.9228 -7.9190 -6.9046 -6.9041 -6.8956 -6.8931
-6.8909 -6.8867 4.8400 4.8530 8.0741 8.1079 8.6644 8.8440
9.2334 9.3287 9.8016 9.9187 10.1680 10.3818 11.2265 11.2830
12.3019 12.3671 12.9650 13.0207 14.6764 14.7166 14.9049 15.0107
15.8109 15.9016 15.9366 16.0475
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 4752 PWs) bands (ev):
-43.6834 -43.6833 -20.3670 -20.3659 -19.7145 -19.7134 -19.7105 -19.7098
-7.9269 -7.9261 -7.9227 -7.9194 -6.9055 -6.9052 -6.8954 -6.8934
-6.8879 -6.8877 5.1826 5.1965 7.9121 7.9601 8.8321 8.9402
9.3377 9.4842 9.8112 9.9808 10.3297 10.3335 10.9146 10.9583
12.3450 12.4444 12.7311 12.7442 14.5817 14.6171 14.6857 14.7497
15.4494 15.5567 15.7475 15.7944
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 4761 PWs) bands (ev):
-43.6833 -43.6831 -20.3675 -20.3658 -19.7151 -19.7133 -19.7114 -19.7103
-7.9274 -7.9251 -7.9236 -7.9189 -6.9052 -6.9038 -6.8974 -6.8922
-6.8884 -6.8859 5.5405 5.5664 8.0278 8.1285 8.8012 9.0011
9.2843 9.4442 9.6700 10.0893 10.2861 10.3995 10.5676 10.7942
11.7327 11.9209 12.6782 12.7236 14.6117 14.6547 14.6820 14.7608
15.1337 15.2763 15.3324 15.3785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 4756 PWs) bands (ev):
-43.6833 -43.6831 -20.3679 -20.3656 -19.7152 -19.7130 -19.7118 -19.7109
-7.9276 -7.9251 -7.9224 -7.9185 -6.9042 -6.9020 -6.8980 -6.8908
-6.8896 -6.8857 5.6220 5.6574 8.2949 8.4924 8.5841 8.8687
9.0281 9.2566 9.7247 9.9356 10.1341 10.4460 10.8399 10.9058
11.2544 11.4660 12.7047 12.7507 14.6820 14.7934 14.9235 15.0241
15.0363 15.1353 15.2807 15.3271
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 4760 PWs) bands (ev):
-43.6834 -43.6832 -20.3676 -20.3657 -19.7151 -19.7138 -19.7105 -19.7103
-7.9265 -7.9249 -7.9217 -7.9188 -6.9033 -6.9022 -6.8966 -6.8927
-6.8882 -6.8860 5.3851 5.4135 8.1789 8.2704 8.5600 8.8113
9.1797 9.3392 9.4694 9.7788 10.2827 10.3596 10.6366 10.8159
11.9990 12.0674 12.8192 12.8654 14.7091 14.7492 14.8830 15.0018
15.1877 15.2927 15.7513 15.8798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 4774 PWs) bands (ev):
-43.6834 -43.6833 -20.3674 -20.3660 -19.7153 -19.7147 -19.7097 -19.7096
-7.9250 -7.9241 -7.9204 -7.9202 -6.9023 -6.9020 -6.8954 -6.8941
-6.8869 -6.8853 5.3004 5.3214 8.1821 8.2690 8.5579 8.5931
9.2337 9.2689 9.2940 9.5122 10.3192 10.3564 10.3675 10.5381
12.6360 12.6548 12.9991 13.0268 14.7693 14.7940 14.9867 15.0182
15.0921 15.1539 16.4074 16.5785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 4760 PWs) bands (ev):
-43.6834 -43.6832 -20.3676 -20.3657 -19.7151 -19.7138 -19.7105 -19.7103
-7.9265 -7.9249 -7.9217 -7.9188 -6.9033 -6.9022 -6.8966 -6.8927
-6.8882 -6.8860 5.3851 5.4135 8.1789 8.2704 8.5600 8.8113
9.1797 9.3392 9.4694 9.7788 10.2827 10.3596 10.6366 10.8159
11.9990 12.0674 12.8192 12.8654 14.7091 14.7492 14.8830 15.0018
15.1877 15.2927 15.7513 15.8798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 4761 PWs) bands (ev):
-43.6833 -43.6831 -20.3675 -20.3658 -19.7151 -19.7133 -19.7114 -19.7103
-7.9274 -7.9251 -7.9236 -7.9189 -6.9052 -6.9038 -6.8974 -6.8922
-6.8884 -6.8859 5.5405 5.5664 8.0278 8.1285 8.8012 9.0011
9.2843 9.4442 9.6700 10.0893 10.2861 10.3995 10.5676 10.7942
11.7327 11.9209 12.6782 12.7236 14.6117 14.6547 14.6820 14.7608
15.1337 15.2763 15.3324 15.3785
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 4764 PWs) bands (ev):
-43.6833 -43.6831 -20.3673 -20.3659 -19.7153 -19.7137 -19.7112 -19.7102
-7.9272 -7.9261 -7.9234 -7.9198 -6.9058 -6.9050 -6.8973 -6.8935
-6.8879 -6.8850 5.6277 5.6490 7.9769 8.0714 9.0414 9.1173
9.1922 9.5370 9.7180 9.9378 10.1455 10.4659 10.5926 10.5959
12.0205 12.1958 12.5304 12.5918 14.4620 14.5610 14.6405 14.6592
15.1050 15.1640 15.1956 15.2576
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 4767 PWs) bands (ev):
-43.6834 -43.6831 -20.3677 -20.3657 -19.7153 -19.7136 -19.7112 -19.7103
-7.9264 -7.9259 -7.9214 -7.9192 -6.9033 -6.9028 -6.8970 -6.8926
-6.8888 -6.8853 5.5269 5.5587 8.1385 8.3064 8.7743 8.7824
9.1954 9.3686 9.4781 9.6695 10.1798 10.4912 10.6652 10.7269
11.8713 11.9715 12.6932 12.7496 14.6077 14.7140 15.0020 15.0198
15.0603 15.1785 15.5653 15.6101
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 4760 PWs) bands (ev):
-43.6834 -43.6832 -20.3676 -20.3657 -19.7151 -19.7138 -19.7105 -19.7103
-7.9265 -7.9249 -7.9217 -7.9188 -6.9033 -6.9022 -6.8966 -6.8927
-6.8882 -6.8860 5.3851 5.4135 8.1789 8.2704 8.5600 8.8113
9.1797 9.3392 9.4694 9.7788 10.2827 10.3596 10.6366 10.8159
11.9990 12.0674 12.8192 12.8654 14.7091 14.7492 14.8830 15.0018
15.1877 15.2927 15.7513 15.8798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 4778 PWs) bands (ev):
-43.6834 -43.6832 -20.3677 -20.3656 -19.7148 -19.7138 -19.7105 -19.7103
-7.9266 -7.9250 -7.9207 -7.9193 -6.9024 -6.9022 -6.8965 -6.8920
-6.8909 -6.8848 5.3125 5.3419 8.2835 8.3769 8.5723 8.6510
9.1905 9.2376 9.4009 9.6769 10.2864 10.4690 10.7826 11.0417
11.8099 11.8668 12.8323 12.9140 14.6426 14.6895 15.0975 15.1745
15.3126 15.4703 15.5907 15.6687
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 4756 PWs) bands (ev):
-43.6833 -43.6831 -20.3679 -20.3656 -19.7152 -19.7130 -19.7118 -19.7109
-7.9276 -7.9251 -7.9224 -7.9185 -6.9042 -6.9020 -6.8980 -6.8908
-6.8896 -6.8857 5.6220 5.6574 8.2949 8.4924 8.5841 8.8687
9.0281 9.2566 9.7247 9.9356 10.1341 10.4460 10.8399 10.9058
11.2544 11.4660 12.7047 12.7507 14.6820 14.7934 14.9235 15.0241
15.0363 15.1353 15.2807 15.3271
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 14.0393 ev
! total energy = -343.65634845 Ry
Harris-Foulkes estimate = -343.65634846 Ry
estimated scf accuracy < 3.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -85.46503669 Ry
hartree contribution = 68.65631127 Ry
xc contribution = -86.26987796 Ry
ewald contribution = -240.57774508 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file TiSnPt.save
init_run : 4.12s CPU 2.20s WALL ( 1 calls)
electrons : 142.82s CPU 74.74s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.18s CPU 1.66s WALL ( 1 calls)
potinit : 0.11s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 122.80s CPU 64.03s WALL ( 10 calls)
sum_band : 17.50s CPU 9.24s WALL ( 10 calls)
v_of_rho : 0.11s CPU 0.07s WALL ( 10 calls)
v_h : 0.01s CPU 0.00s WALL ( 10 calls)
v_xc : 0.10s CPU 0.06s WALL ( 10 calls)
newd : 2.22s CPU 1.15s WALL ( 10 calls)
mix_rho : 0.10s CPU 0.06s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.33s CPU 0.18s WALL ( 924 calls)
cegterg : 119.01s CPU 62.10s WALL ( 440 calls)
Called by sum_band:
sum_band:bec : 3.11s CPU 1.57s WALL ( 440 calls)
addusdens : 0.97s CPU 0.57s WALL ( 10 calls)
Called by *egterg:
h_psi : 73.04s CPU 38.63s WALL ( 2456 calls)
s_psi : 2.87s CPU 1.46s WALL ( 2456 calls)
g_psi : 0.13s CPU 0.06s WALL ( 1972 calls)
cdiaghg : 35.41s CPU 18.01s WALL ( 2368 calls)
cegterg:over : 3.56s CPU 1.82s WALL ( 1972 calls)
cegterg:upda : 3.14s CPU 1.65s WALL ( 1972 calls)
cegterg:last : 1.13s CPU 0.58s WALL ( 484 calls)
cdiaghg:chol : 1.94s CPU 1.01s WALL ( 2368 calls)
cdiaghg:inve : 0.87s CPU 0.48s WALL ( 2368 calls)
cdiaghg:para : 1.84s CPU 0.97s WALL ( 4736 calls)
Called by h_psi:
h_psi:vloc : 64.92s CPU 34.45s WALL ( 2456 calls)
h_psi:vnl : 7.97s CPU 4.10s WALL ( 2456 calls)
add_vuspsi : 4.70s CPU 2.40s WALL ( 2456 calls)
General routines
calbec : 4.15s CPU 2.17s WALL ( 2896 calls)
fft : 0.45s CPU 0.24s WALL ( 304 calls)
ffts : 0.07s CPU 0.04s WALL ( 80 calls)
fftw : 71.48s CPU 37.97s WALL ( 266628 calls)
interpolate : 0.13s CPU 0.07s WALL ( 80 calls)
Parallel routines
fft_scatter : 36.01s CPU 19.21s WALL ( 267012 calls)
PWSCF : 2m30.92s CPU 1m22.74s WALL
This run was terminated on: 4:40:17 12Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=