Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:27:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 77 38 11 2712 937 143
Max 78 39 12 2718 953 147
Sum 2791 1393 397 97733 34015 5209
bravais-lattice index = 14
lattice parameter (alat) = 7.9266 a.u.
unit-cell volume = 352.1599 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 46.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 646.0000 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)= 7.926564 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 Mn read from file:
/users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF
MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc
Pseudo is Norm-conserving, Zval = 15.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1464 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. # 2 for Al read from file:
/users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 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. # 3 for V read from file:
/users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 97c593a54d8a0043da5648c660d67431
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1181 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
Mn 15.00 54.93800 Mn( 1.00)
Al 3.00 26.98150 Al( 1.00)
V 13.00 50.94150 V( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 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: 97733 G-vectors FFT dimensions: ( 72, 72, 72)
Smooth grid: 34015 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.21 Mb ( 242, 56)
NL pseudopotentials 0.25 Mb ( 121, 136)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2715)
G-vector shells 0.00 Mb ( 615)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.83 Mb ( 242, 224)
Each subspace H/S matrix 0.05 Mb ( 56, 56)
Each <psi_i|beta_j> matrix 0.23 Mb ( 136, 2, 56)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Initial potential from superposition of free atoms
starting charge 45.99578, renormalised to 46.00000
Starting wfc are 68 randomized atomic wfcs
total cpu time spent up to now is 4.3 secs
per-process dynamical memory: 60.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
total cpu time spent up to now is 10.8 secs
total energy = -559.17863270 Ry
Harris-Foulkes estimate = -560.66790007 Ry
estimated scf accuracy < 1.82258992 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.96E-03, avg # of iterations = 4.0
total cpu time spent up to now is 19.3 secs
total energy = -557.70972077 Ry
Harris-Foulkes estimate = -565.12931891 Ry
estimated scf accuracy < 32.95267238 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.96E-03, avg # of iterations = 4.7
total cpu time spent up to now is 27.6 secs
total energy = -560.27960909 Ry
Harris-Foulkes estimate = -560.37100225 Ry
estimated scf accuracy < 0.36689717 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.98E-04, avg # of iterations = 4.9
total cpu time spent up to now is 33.9 secs
total energy = -560.32505250 Ry
Harris-Foulkes estimate = -560.41113846 Ry
estimated scf accuracy < 0.58534341 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.98E-04, avg # of iterations = 2.0
total cpu time spent up to now is 38.8 secs
total energy = -560.33069551 Ry
Harris-Foulkes estimate = -560.34861541 Ry
estimated scf accuracy < 0.08904529 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.94E-04, avg # of iterations = 4.5
total cpu time spent up to now is 45.4 secs
total energy = -560.34827569 Ry
Harris-Foulkes estimate = -560.35623258 Ry
estimated scf accuracy < 0.06521671 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 1.1
total cpu time spent up to now is 49.9 secs
total energy = -560.35088880 Ry
Harris-Foulkes estimate = -560.35086574 Ry
estimated scf accuracy < 0.00657624 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-05, avg # of iterations = 4.8
total cpu time spent up to now is 56.1 secs
total energy = -560.35171627 Ry
Harris-Foulkes estimate = -560.35176403 Ry
estimated scf accuracy < 0.00101258 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.20E-06, avg # of iterations = 3.0
total cpu time spent up to now is 61.4 secs
total energy = -560.35182445 Ry
Harris-Foulkes estimate = -560.35176851 Ry
estimated scf accuracy < 0.00098981 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 65.9 secs
total energy = -560.35190732 Ry
Harris-Foulkes estimate = -560.35183456 Ry
estimated scf accuracy < 0.00157323 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 70.3 secs
total energy = -560.35194576 Ry
Harris-Foulkes estimate = -560.35192079 Ry
estimated scf accuracy < 0.00253121 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 74.8 secs
total energy = -560.35194620 Ry
Harris-Foulkes estimate = -560.35194945 Ry
estimated scf accuracy < 0.00285934 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 79.2 secs
total energy = -560.35194938 Ry
Harris-Foulkes estimate = -560.35194794 Ry
estimated scf accuracy < 0.00290315 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 83.6 secs
total energy = -560.35196419 Ry
Harris-Foulkes estimate = -560.35195061 Ry
estimated scf accuracy < 0.00297487 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 88.1 secs
total energy = -560.35198073 Ry
Harris-Foulkes estimate = -560.35196546 Ry
estimated scf accuracy < 0.00317710 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 92.5 secs
total energy = -560.35136912 Ry
Harris-Foulkes estimate = -560.35198194 Ry
estimated scf accuracy < 0.00339372 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 4.5
total cpu time spent up to now is 99.0 secs
total energy = -560.35171880 Ry
Harris-Foulkes estimate = -560.35173681 Ry
estimated scf accuracy < 0.00029564 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.43E-07, avg # of iterations = 1.1
total cpu time spent up to now is 103.5 secs
total energy = -560.35170521 Ry
Harris-Foulkes estimate = -560.35172293 Ry
estimated scf accuracy < 0.00018990 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.13E-07, avg # of iterations = 1.7
total cpu time spent up to now is 108.2 secs
total energy = -560.35171021 Ry
Harris-Foulkes estimate = -560.35171244 Ry
estimated scf accuracy < 0.00004320 Ry
iteration # 20 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 113.5 secs
total energy = -560.35171261 Ry
Harris-Foulkes estimate = -560.35171331 Ry
estimated scf accuracy < 0.00000725 Ry
iteration # 21 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.1
total cpu time spent up to now is 118.9 secs
total energy = -560.35171323 Ry
Harris-Foulkes estimate = -560.35171353 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 22 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-09, avg # of iterations = 3.5
total cpu time spent up to now is 124.9 secs
total energy = -560.35171311 Ry
Harris-Foulkes estimate = -560.35171353 Ry
estimated scf accuracy < 0.00000317 Ry
iteration # 23 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-09, avg # of iterations = 2.6
total cpu time spent up to now is 130.0 secs
total energy = -560.35171326 Ry
Harris-Foulkes estimate = -560.35171328 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 24 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-10, avg # of iterations = 4.6
total cpu time spent up to now is 137.1 secs
total energy = -560.35171331 Ry
Harris-Foulkes estimate = -560.35171332 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 25 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-10, avg # of iterations = 1.0
total cpu time spent up to now is 141.6 secs
total energy = -560.35171331 Ry
Harris-Foulkes estimate = -560.35171331 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 26 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 1.0
total cpu time spent up to now is 146.0 secs
total energy = -560.35171331 Ry
Harris-Foulkes estimate = -560.35171331 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 27 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.38E-11, avg # of iterations = 1.2
total cpu time spent up to now is 150.5 secs
total energy = -560.35171331 Ry
Harris-Foulkes estimate = -560.35171331 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 28 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-11, avg # of iterations = 3.4
total cpu time spent up to now is 156.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev):
-63.5011 -63.5011 -63.4976 -63.4976 -49.3030 -49.3030 -33.2917 -33.2917
-33.2394 -33.2394 -32.0895 -32.0895 -32.0895 -32.0895 -32.0318 -32.0318
-32.0318 -32.0318 -23.6786 -23.6786 -22.8466 -22.8466 -22.8465 -22.8465
6.2115 6.2115 12.0929 12.0929 12.0929 12.0929 12.2852 12.2852
12.2852 12.2852 12.2967 12.2967 13.7870 13.7870 13.7870 13.7870
13.7890 13.7890 15.4728 15.4728 15.4728 15.4728 15.5133 15.5133
15.8930 15.8930 15.8930 15.8930 16.5829 16.5829 16.5829 16.5829
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 4264 PWs) bands (ev):
-63.5000 -63.5000 -63.4945 -63.4945 -49.3031 -49.3031 -33.2893 -33.2893
-33.2419 -33.2419 -32.0871 -32.0871 -32.0867 -32.0867 -32.0348 -32.0348
-32.0343 -32.0343 -23.6787 -23.6787 -22.8473 -22.8473 -22.8463 -22.8463
6.4891 6.4891 11.9878 11.9878 11.9917 11.9917 12.1192 12.1192
12.5813 12.5813 12.5869 12.5869 13.6870 13.6870 13.7309 13.7309
13.7316 13.7316 15.1331 15.1331 15.2192 15.2192 15.2340 15.2340
16.0621 16.0621 16.0698 16.0698 16.5274 16.5274 16.5318 16.5318
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev):
-63.4996 -63.4996 -63.4928 -63.4928 -49.3034 -49.3034 -33.2824 -33.2824
-33.2492 -33.2492 -32.0799 -32.0799 -32.0790 -32.0790 -32.0430 -32.0430
-32.0422 -32.0422 -23.6787 -23.6787 -22.8489 -22.8489 -22.8457 -22.8457
7.2798 7.2798 11.4787 11.4787 11.9975 11.9975 12.0051 12.0051
13.0097 13.0097 13.0135 13.0135 13.2679 13.2679 13.6342 13.6342
13.6387 13.6387 14.7584 14.7584 14.7936 14.7936 14.8229 14.8229
16.1610 16.1610 16.1766 16.1766 16.5077 16.5077 16.5094 16.5094
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.5695 0.5695 0.0906 0.0906 0.0114 0.0114
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 4257 PWs) bands (ev):
-63.4972 -63.4972 -63.4966 -63.4966 -49.3036 -49.3036 -33.2721 -33.2721
-33.2599 -33.2599 -32.0685 -32.0685 -32.0678 -32.0678 -32.0547 -32.0547
-32.0543 -32.0543 -23.6788 -23.6788 -22.8501 -22.8501 -22.8453 -22.8453
8.4104 8.4104 10.2394 10.2394 12.0859 12.0859 12.0971 12.0971
13.2481 13.2481 13.2818 13.2818 13.2846 13.2846 13.6281 13.6281
13.6515 13.6515 14.3909 14.3909 14.4309 14.4309 14.5137 14.5137
16.1226 16.1226 16.1442 16.1442 16.5602 16.5602 16.5709 16.5709
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 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 ( 4264 PWs) bands (ev):
-63.5000 -63.5000 -63.4945 -63.4945 -49.3031 -49.3031 -33.2893 -33.2893
-33.2419 -33.2419 -32.0871 -32.0871 -32.0867 -32.0867 -32.0348 -32.0348
-32.0343 -32.0343 -23.6787 -23.6787 -22.8473 -22.8473 -22.8463 -22.8463
6.4891 6.4891 11.9878 11.9878 11.9917 11.9917 12.1192 12.1192
12.5813 12.5813 12.5869 12.5869 13.6870 13.6870 13.7309 13.7309
13.7316 13.7316 15.1331 15.1331 15.2192 15.2192 15.2340 15.2340
16.0621 16.0621 16.0698 16.0698 16.5274 16.5274 16.5318 16.5318
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 4256 PWs) bands (ev):
-63.5010 -63.5010 -63.4917 -63.4917 -49.3031 -49.3031 -33.2887 -33.2887
-33.2426 -33.2426 -32.0914 -32.0914 -32.0809 -32.0809 -32.0402 -32.0402
-32.0303 -32.0303 -23.6787 -23.6787 -22.8475 -22.8475 -22.8462 -22.8462
6.5801 6.5801 11.6123 11.6123 12.2675 12.2675 12.4612 12.4612
12.4703 12.4703 12.5601 12.5601 13.4024 13.4024 13.8602 13.8602
13.8615 13.8615 15.1317 15.1317 15.1651 15.1651 15.1967 15.1967
15.8947 15.8947 16.1700 16.1700 16.3950 16.3950 16.5852 16.5852
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 4245 PWs) bands (ev):
-63.4995 -63.4995 -63.4911 -63.4911 -49.3034 -49.3034 -33.2840 -33.2840
-33.2478 -33.2478 -32.0904 -32.0904 -32.0714 -32.0714 -32.0499 -32.0499
-32.0320 -32.0320 -23.6787 -23.6787 -22.8487 -22.8487 -22.8459 -22.8459
7.1939 7.1939 11.2957 11.2957 12.2877 12.2877 12.3135 12.3135
12.8400 12.8400 12.9069 12.9069 13.0504 13.0504 13.7705 13.7705
13.8958 13.8958 14.7480 14.7480 14.7999 14.7999 15.0401 15.0401
15.9671 15.9671 16.2552 16.2552 16.3021 16.3021 16.5402 16.5402
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.7396 0.7396 0.0590 0.0590 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 4250 PWs) bands (ev):
-63.4994 -63.4994 -63.4929 -63.4929 -49.3036 -49.3036 -33.2755 -33.2755
-33.2568 -33.2568 -32.0833 -32.0833 -32.0624 -32.0624 -32.0594 -32.0594
-32.0397 -32.0397 -23.6788 -23.6788 -22.8498 -22.8498 -22.8457 -22.8457
8.2050 8.2050 10.6803 10.6803 11.8736 11.8736 12.3333 12.3333
12.9195 12.9195 13.1472 13.1472 13.3776 13.3776 13.6513 13.6513
13.8989 13.8989 14.3637 14.3637 14.4099 14.4099 14.8486 14.8486
16.0356 16.0356 16.2596 16.2596 16.3499 16.3499 16.5067 16.5067
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 4273 PWs) bands (ev):
-63.4990 -63.4990 -63.4986 -63.4986 -49.3037 -49.3037 -33.2682 -33.2682
-33.2644 -33.2644 -32.0747 -32.0747 -32.0711 -32.0711 -32.0518 -32.0518
-32.0479 -32.0479 -23.6788 -23.6788 -22.8500 -22.8500 -22.8457 -22.8457
8.8301 8.8301 10.0994 10.0994 11.8714 11.8714 12.2159 12.2159
12.9491 12.9491 13.2560 13.2560 13.4229 13.4229 13.7699 13.7699
13.9323 13.9323 14.2638 14.2638 14.3053 14.3053 14.5345 14.5345
16.1272 16.1272 16.1507 16.1507 16.3895 16.3895 16.5489 16.5489
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 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 ( 4257 PWs) bands (ev):
-63.4999 -63.4999 -63.4940 -63.4940 -49.3036 -49.3036 -33.2782 -33.2782
-33.2540 -33.2540 -32.0837 -32.0837 -32.0654 -32.0654 -32.0570 -32.0570
-32.0385 -32.0385 -23.6788 -23.6788 -22.8493 -22.8493 -22.8459 -22.8459
7.8374 7.8374 11.0760 11.0760 11.9890 11.9890 12.1324 12.1324
12.8088 12.8088 13.2507 13.2507 13.3073 13.3073 13.4398 13.4398
13.9719 13.9719 14.3963 14.3963 14.5992 14.5992 14.8233 14.8233
16.0255 16.0255 16.3032 16.3032 16.3292 16.3292 16.5741 16.5741
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0111 0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 4273 PWs) bands (ev):
-63.5013 -63.5013 -63.4954 -63.4954 -49.3033 -49.3033 -33.2857 -33.2857
-33.2459 -33.2459 -32.0881 -32.0881 -32.0778 -32.0778 -32.0440 -32.0440
-32.0338 -32.0338 -23.6787 -23.6787 -22.8481 -22.8481 -22.8461 -22.8461
6.9355 6.9355 11.6678 11.6678 11.8706 11.8706 12.5062 12.5062
12.5505 12.5505 12.9364 12.9364 13.3116 13.3116 13.5337 13.5337
13.9072 13.9072 14.8658 14.8658 14.9605 14.9605 14.9837 14.9837
15.9428 15.9428 16.3688 16.3688 16.3994 16.3994 16.4840 16.4840
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev):
-63.4996 -63.4996 -63.4928 -63.4928 -49.3034 -49.3034 -33.2824 -33.2824
-33.2492 -33.2492 -32.0799 -32.0799 -32.0790 -32.0790 -32.0430 -32.0430
-32.0422 -32.0422 -23.6787 -23.6787 -22.8489 -22.8489 -22.8457 -22.8457
7.2798 7.2798 11.4787 11.4787 11.9975 11.9975 12.0051 12.0051
13.0097 13.0097 13.0135 13.0135 13.2679 13.2679 13.6342 13.6342
13.6387 13.6387 14.7584 14.7584 14.7936 14.7936 14.8229 14.8229
16.1610 16.1610 16.1766 16.1766 16.5077 16.5077 16.5094 16.5094
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.5695 0.5695 0.0906 0.0906 0.0114 0.0114
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 4245 PWs) bands (ev):
-63.4995 -63.4995 -63.4911 -63.4911 -49.3034 -49.3034 -33.2840 -33.2840
-33.2478 -33.2478 -32.0904 -32.0904 -32.0714 -32.0714 -32.0499 -32.0499
-32.0320 -32.0320 -23.6787 -23.6787 -22.8487 -22.8487 -22.8459 -22.8459
7.1939 7.1939 11.2957 11.2957 12.2877 12.2877 12.3135 12.3135
12.8400 12.8400 12.9069 12.9069 13.0504 13.0504 13.7705 13.7705
13.8958 13.8958 14.7480 14.7480 14.7999 14.7999 15.0401 15.0401
15.9671 15.9671 16.2552 16.2552 16.3021 16.3021 16.5402 16.5402
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.7396 0.7396 0.0590 0.0590 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 4236 PWs) bands (ev):
-63.4983 -63.4983 -63.4905 -63.4905 -49.3035 -49.3035 -33.2825 -33.2825
-33.2500 -33.2500 -32.0961 -32.0961 -32.0617 -32.0617 -32.0588 -32.0588
-32.0269 -32.0269 -23.6788 -23.6788 -22.8496 -22.8496 -22.8455 -22.8455
7.6039 7.6039 10.8868 10.8868 12.5108 12.5108 12.7152 12.7152
12.7543 12.7543 12.8740 12.8740 12.8857 12.8857 14.0750 14.0750
14.0825 14.0825 14.6108 14.6108 14.6450 14.6450 15.1047 15.1047
15.8797 15.8797 15.8917 15.8917 16.2088 16.2088 16.5581 16.5581
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 4244 PWs) bands (ev):
-63.4990 -63.4990 -63.4923 -63.4923 -49.3037 -49.3037 -33.2778 -33.2778
-33.2555 -33.2555 -32.0949 -32.0949 -32.0685 -32.0685 -32.0519 -32.0519
-32.0287 -32.0287 -23.6788 -23.6788 -22.8503 -22.8503 -22.8455 -22.8455
8.3973 8.3973 10.6318 10.6318 11.9246 11.9246 12.5794 12.5794
12.8672 12.8672 13.1531 13.1531 13.3024 13.3024 13.8985 13.8985
14.0445 14.0445 14.4250 14.4250 14.4644 14.4644 15.1356 15.1356
15.7707 15.7707 16.0119 16.0119 16.1935 16.1935 16.4890 16.4890
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 4249 PWs) bands (ev):
-63.4978 -63.4978 -63.4948 -63.4948 -49.3038 -49.3038 -33.2703 -33.2703
-33.2632 -33.2632 -32.0866 -32.0866 -32.0771 -32.0771 -32.0437 -32.0437
-32.0373 -32.0373 -23.6788 -23.6788 -22.8500 -22.8500 -22.8461 -22.8461
9.1128 9.1128 10.5292 10.5292 11.3388 11.3388 12.4920 12.4920
12.6941 12.6941 13.2050 13.2050 13.7502 13.7502 13.7949 13.7949
13.9871 13.9871 14.2234 14.2234 14.4033 14.4033 14.7742 14.7742
15.9307 15.9307 16.1029 16.1029 16.3514 16.3514 16.5137 16.5137
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2925 0.2925
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 4251 PWs) bands (ev):
-63.4971 -63.4971 -63.4959 -63.4959 -49.3037 -49.3037 -33.2715 -33.2715
-33.2614 -33.2614 -32.0831 -32.0831 -32.0725 -32.0725 -32.0505 -32.0505
-32.0388 -32.0388 -23.6788 -23.6788 -22.8494 -22.8494 -22.8464 -22.8464
8.6784 8.6784 10.8744 10.8744 11.4564 11.4564 12.2733 12.2733
12.5858 12.5858 13.2291 13.2291 13.6737 13.6737 13.8072 13.8072
13.9586 13.9586 14.2764 14.2764 14.3874 14.3874 14.6399 14.6399
16.1362 16.1362 16.1474 16.1474 16.1824 16.1824 16.6563 16.6563
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 4257 PWs) bands (ev):
-63.4999 -63.4999 -63.4940 -63.4940 -49.3036 -49.3036 -33.2782 -33.2782
-33.2540 -33.2540 -32.0837 -32.0837 -32.0654 -32.0654 -32.0570 -32.0570
-32.0385 -32.0385 -23.6788 -23.6788 -22.8493 -22.8493 -22.8459 -22.8459
7.8374 7.8374 11.0760 11.0760 11.9890 11.9890 12.1324 12.1324
12.8088 12.8088 13.2507 13.2507 13.3073 13.3073 13.4398 13.4398
13.9719 13.9719 14.3963 14.3963 14.5992 14.5992 14.8233 14.8233
16.0255 16.0255 16.3032 16.3032 16.3292 16.3292 16.5741 16.5741
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0111 0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev):
-63.4972 -63.4972 -63.4966 -63.4966 -49.3036 -49.3036 -33.2721 -33.2721
-33.2599 -33.2599 -32.0685 -32.0685 -32.0678 -32.0678 -32.0547 -32.0547
-32.0542 -32.0542 -23.6788 -23.6788 -22.8501 -22.8501 -22.8453 -22.8453
8.4104 8.4104 10.2394 10.2394 12.0859 12.0859 12.0971 12.0971
13.2481 13.2481 13.2818 13.2818 13.2846 13.2846 13.6281 13.6281
13.6515 13.6515 14.3909 14.3909 14.4309 14.4309 14.5137 14.5137
16.1226 16.1226 16.1442 16.1442 16.5602 16.5602 16.5709 16.5709
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 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 ( 4250 PWs) bands (ev):
-63.4994 -63.4994 -63.4929 -63.4929 -49.3036 -49.3036 -33.2755 -33.2755
-33.2568 -33.2568 -32.0833 -32.0833 -32.0624 -32.0624 -32.0594 -32.0594
-32.0397 -32.0397 -23.6788 -23.6788 -22.8498 -22.8498 -22.8457 -22.8457
8.2050 8.2050 10.6803 10.6803 11.8736 11.8736 12.3333 12.3333
12.9195 12.9195 13.1472 13.1472 13.3776 13.3776 13.6513 13.6513
13.8989 13.8989 14.3637 14.3637 14.4099 14.4099 14.8486 14.8486
16.0356 16.0356 16.2596 16.2596 16.3499 16.3499 16.5067 16.5067
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 4244 PWs) bands (ev):
-63.4990 -63.4990 -63.4923 -63.4923 -49.3037 -49.3037 -33.2778 -33.2778
-33.2555 -33.2555 -32.0949 -32.0949 -32.0685 -32.0685 -32.0519 -32.0519
-32.0287 -32.0287 -23.6788 -23.6788 -22.8503 -22.8503 -22.8455 -22.8455
8.3973 8.3973 10.6318 10.6318 11.9246 11.9246 12.5794 12.5794
12.8672 12.8672 13.1531 13.1531 13.3024 13.3024 13.8985 13.8985
14.0445 14.0445 14.4250 14.4250 14.4644 14.4644 15.1356 15.1356
15.7707 15.7707 16.0119 16.0119 16.1935 16.1935 16.4890 16.4890
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 4264 PWs) bands (ev):
-63.4985 -63.4985 -63.4977 -63.4977 -49.3038 -49.3038 -33.2780 -33.2780
-33.2562 -33.2562 -32.1002 -32.1002 -32.0734 -32.0734 -32.0463 -32.0463
-32.0242 -32.0242 -23.6788 -23.6788 -22.8512 -22.8512 -22.8449 -22.8449
8.8802 8.8802 10.3726 10.3726 11.8696 11.8696 12.2917 12.2917
13.3119 13.3119 13.3247 13.3247 13.3355 13.3355 13.9038 13.9038
13.9049 13.9049 14.7197 14.7197 14.7428 14.7428 15.2486 15.2486
15.3051 15.3051 15.8443 15.8443 16.0570 16.0570 16.4846 16.4846
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9580 0.9580 0.8069 0.8069 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 4240 PWs) bands (ev):
-63.4964 -63.4964 -63.4946 -63.4946 -49.3039 -49.3039 -33.2752 -33.2752
-33.2590 -33.2590 -32.0969 -32.0969 -32.0765 -32.0765 -32.0432 -32.0432
-32.0273 -32.0273 -23.6788 -23.6788 -22.8509 -22.8509 -22.8453 -22.8453
9.2190 9.2190 10.4247 10.4247 11.5806 11.5806 12.1656 12.1656
13.2791 13.2791 13.3804 13.3804 13.5598 13.5598 13.6689 13.6689
13.8340 13.8340 14.6263 14.6263 14.6494 14.6494 15.0926 15.0926
15.5275 15.5275 16.0505 16.0505 16.2703 16.2703 16.4353 16.4353
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 4249 PWs) bands (ev):
-63.4978 -63.4978 -63.4948 -63.4948 -49.3038 -49.3038 -33.2703 -33.2703
-33.2632 -33.2632 -32.0866 -32.0866 -32.0771 -32.0771 -32.0437 -32.0437
-32.0373 -32.0373 -23.6788 -23.6788 -22.8500 -22.8500 -22.8461 -22.8461
9.1128 9.1128 10.5292 10.5292 11.3388 11.3388 12.4920 12.4920
12.6941 12.6941 13.2050 13.2050 13.7502 13.7502 13.7949 13.7949
13.9871 13.9871 14.2234 14.2234 14.4033 14.4033 14.7742 14.7742
15.9307 15.9307 16.1029 16.1029 16.3514 16.3514 16.5137 16.5137
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2925 0.2925
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 4273 PWs) bands (ev):
-63.4990 -63.4990 -63.4986 -63.4986 -49.3037 -49.3037 -33.2682 -33.2682
-33.2644 -33.2644 -32.0747 -32.0747 -32.0711 -32.0711 -32.0518 -32.0518
-32.0479 -32.0479 -23.6788 -23.6788 -22.8500 -22.8500 -22.8457 -22.8457
8.8301 8.8301 10.0994 10.0994 11.8713 11.8713 12.2159 12.2159
12.9491 12.9491 13.2560 13.2560 13.4229 13.4229 13.7699 13.7699
13.9323 13.9323 14.2638 14.2638 14.3053 14.3053 14.5346 14.5346
16.1272 16.1272 16.1507 16.1507 16.3895 16.3895 16.5489 16.5489
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 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 ( 4245 PWs) bands (ev):
-63.4995 -63.4995 -63.4911 -63.4911 -49.3034 -49.3034 -33.2840 -33.2840
-33.2478 -33.2478 -32.0904 -32.0904 -32.0714 -32.0714 -32.0499 -32.0499
-32.0320 -32.0320 -23.6787 -23.6787 -22.8487 -22.8487 -22.8459 -22.8459
7.1939 7.1939 11.2957 11.2957 12.2877 12.2877 12.3135 12.3135
12.8400 12.8400 12.9069 12.9069 13.0504 13.0504 13.7705 13.7705
13.8958 13.8958 14.7480 14.7480 14.7999 14.7999 15.0401 15.0401
15.9671 15.9671 16.2552 16.2552 16.3021 16.3021 16.5402 16.5402
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.7396 0.7396 0.0590 0.0590 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.0000 ( 4273 PWs) bands (ev):
-63.5013 -63.5013 -63.4954 -63.4954 -49.3033 -49.3033 -33.2857 -33.2857
-33.2459 -33.2459 -32.0881 -32.0881 -32.0778 -32.0778 -32.0440 -32.0440
-32.0338 -32.0338 -23.6787 -23.6787 -22.8481 -22.8481 -22.8461 -22.8461
6.9355 6.9355 11.6678 11.6678 11.8706 11.8706 12.5062 12.5062
12.5505 12.5505 12.9364 12.9364 13.3116 13.3116 13.5337 13.5337
13.9072 13.9072 14.8658 14.8658 14.9605 14.9605 14.9837 14.9837
15.9428 15.9428 16.3688 16.3688 16.3994 16.3994 16.4840 16.4840
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 4245 PWs) bands (ev):
-63.4989 -63.4989 -63.4922 -63.4922 -49.3036 -49.3036 -33.2790 -33.2790
-33.2535 -33.2535 -32.0903 -32.0903 -32.0614 -32.0614 -32.0601 -32.0601
-32.0325 -32.0325 -23.6788 -23.6788 -22.8494 -22.8494 -22.8459 -22.8459
7.9103 7.9103 10.9691 10.9691 12.1595 12.1595 12.2949 12.2949
12.6967 12.6967 13.1899 13.1899 13.2638 13.2638 13.5878 13.5878
14.1270 14.1270 14.3832 14.3832 14.5611 14.5611 14.9787 14.9787
15.9887 15.9887 16.0744 16.0744 16.4227 16.4227 16.4581 16.4581
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 4263 PWs) bands (ev):
-63.4996 -63.4996 -63.4961 -63.4961 -49.3038 -49.3038 -33.2713 -33.2713
-33.2619 -33.2619 -32.0846 -32.0846 -32.0737 -32.0737 -32.0483 -32.0483
-32.0383 -32.0383 -23.6788 -23.6788 -22.8497 -22.8497 -22.8462 -22.8462
8.8318 8.8318 10.5754 10.5754 11.5391 11.5391 12.4284 12.4284
12.6571 12.6571 13.3870 13.3870 13.4097 13.4097 13.7273 13.7273
14.1726 14.1726 14.2158 14.2158 14.2928 14.2928 14.7610 14.7610
16.0654 16.0654 16.1382 16.1382 16.3174 16.3174 16.4594 16.4594
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5236 0.5236
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 4250 PWs) bands (ev):
-63.4994 -63.4994 -63.4929 -63.4929 -49.3036 -49.3036 -33.2755 -33.2755
-33.2568 -33.2568 -32.0833 -32.0833 -32.0624 -32.0624 -32.0594 -32.0594
-32.0397 -32.0397 -23.6788 -23.6788 -22.8498 -22.8498 -22.8457 -22.8457
8.2050 8.2050 10.6803 10.6803 11.8736 11.8736 12.3333 12.3333
12.9195 12.9195 13.1472 13.1472 13.3776 13.3776 13.6513 13.6513
13.8989 13.8989 14.3637 14.3637 14.4099 14.4099 14.8486 14.8486
16.0356 16.0356 16.2596 16.2596 16.3499 16.3499 16.5067 16.5067
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 4257 PWs) bands (ev):
-63.4999 -63.4999 -63.4940 -63.4940 -49.3036 -49.3036 -33.2782 -33.2782
-33.2540 -33.2540 -32.0837 -32.0837 -32.0654 -32.0654 -32.0570 -32.0570
-32.0385 -32.0385 -23.6788 -23.6788 -22.8493 -22.8493 -22.8459 -22.8459
7.8374 7.8374 11.0760 11.0760 11.9890 11.9890 12.1324 12.1324
12.8088 12.8088 13.2507 13.2507 13.3073 13.3073 13.4398 13.4398
13.9719 13.9719 14.3963 14.3963 14.5992 14.5992 14.8233 14.8233
16.0255 16.0255 16.3032 16.3032 16.3292 16.3292 16.5741 16.5741
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0111 0.0111
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 4245 PWs) bands (ev):
-63.4989 -63.4989 -63.4922 -63.4922 -49.3036 -49.3036 -33.2790 -33.2790
-33.2535 -33.2535 -32.0903 -32.0903 -32.0614 -32.0614 -32.0601 -32.0601
-32.0325 -32.0325 -23.6788 -23.6788 -22.8494 -22.8494 -22.8459 -22.8459
7.9103 7.9103 10.9691 10.9691 12.1595 12.1595 12.2949 12.2949
12.6967 12.6967 13.1899 13.1899 13.2638 13.2638 13.5878 13.5878
14.1270 14.1270 14.3832 14.3832 14.5611 14.5611 14.9787 14.9787
15.9887 15.9887 16.0744 16.0744 16.4227 16.4227 16.4581 16.4581
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 4244 PWs) bands (ev):
-63.4990 -63.4990 -63.4923 -63.4923 -49.3037 -49.3037 -33.2778 -33.2778
-33.2555 -33.2555 -32.0949 -32.0949 -32.0685 -32.0685 -32.0519 -32.0519
-32.0287 -32.0287 -23.6788 -23.6788 -22.8503 -22.8503 -22.8455 -22.8455
8.3973 8.3973 10.6318 10.6318 11.9246 11.9246 12.5794 12.5794
12.8672 12.8672 13.1531 13.1531 13.3024 13.3024 13.8985 13.8985
14.0445 14.0445 14.4250 14.4250 14.4644 14.4644 15.1356 15.1356
15.7707 15.7707 16.0119 16.0119 16.1935 16.1935 16.4890 16.4890
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 4252 PWs) bands (ev):
-63.4975 -63.4975 -63.4962 -63.4962 -49.3038 -49.3038 -33.2741 -33.2741
-33.2598 -33.2598 -32.0935 -32.0935 -32.0758 -32.0758 -32.0446 -32.0446
-32.0303 -32.0303 -23.6788 -23.6788 -22.8504 -22.8504 -22.8457 -22.8457
9.0466 9.0466 10.5608 10.5608 11.5605 11.5605 12.2709 12.2709
13.0378 13.0378 13.3261 13.3261 13.5081 13.5081 13.7222 13.7222
13.9295 13.9295 14.3319 14.3319 14.6447 14.6447 14.9841 14.9841
15.8166 15.8166 16.0805 16.0805 16.2572 16.2572 16.4307 16.4307
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 4241 PWs) bands (ev):
-63.4962 -63.4962 -63.4948 -63.4948 -49.3039 -49.3039 -33.2685 -33.2685
-33.2652 -33.2652 -32.0864 -32.0864 -32.0811 -32.0811 -32.0396 -32.0396
-32.0373 -32.0373 -23.6788 -23.6788 -22.8498 -22.8498 -22.8464 -22.8464
9.2656 9.2656 10.9114 10.9114 11.0151 11.0151 12.2331 12.2331
12.8591 12.8591 13.3245 13.3245 13.6334 13.6334 13.7188 13.7188
14.0174 14.0174 14.1937 14.1937 14.5885 14.5885 14.7460 14.7460
16.0555 16.0555 16.1346 16.1346 16.2897 16.2897 16.5600 16.5600
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7674 0.7674
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 4263 PWs) bands (ev):
-63.4996 -63.4996 -63.4961 -63.4961 -49.3038 -49.3038 -33.2713 -33.2713
-33.2619 -33.2619 -32.0846 -32.0846 -32.0737 -32.0737 -32.0483 -32.0483
-32.0383 -32.0383 -23.6788 -23.6788 -22.8497 -22.8497 -22.8462 -22.8462
8.8318 8.8318 10.5754 10.5754 11.5391 11.5391 12.4284 12.4284
12.6571 12.6571 13.3870 13.3870 13.4097 13.4097 13.7273 13.7273
14.1726 14.1726 14.2158 14.2158 14.2928 14.2928 14.7610 14.7610
16.0654 16.0654 16.1382 16.1382 16.3174 16.3174 16.4594 16.4594
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5235 0.5235
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 4273 PWs) bands (ev):
-63.4990 -63.4990 -63.4986 -63.4986 -49.3037 -49.3037 -33.2682 -33.2682
-33.2644 -33.2644 -32.0747 -32.0747 -32.0711 -32.0711 -32.0518 -32.0518
-32.0479 -32.0479 -23.6788 -23.6788 -22.8500 -22.8500 -22.8457 -22.8457
8.8301 8.8301 10.0994 10.0994 11.8714 11.8714 12.2159 12.2159
12.9491 12.9491 13.2560 13.2560 13.4229 13.4229 13.7699 13.7699
13.9323 13.9323 14.2638 14.2638 14.3053 14.3053 14.5346 14.5346
16.1272 16.1272 16.1507 16.1507 16.3895 16.3895 16.5489 16.5489
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 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 ( 4263 PWs) bands (ev):
-63.4996 -63.4996 -63.4961 -63.4961 -49.3038 -49.3038 -33.2713 -33.2713
-33.2619 -33.2619 -32.0846 -32.0846 -32.0737 -32.0737 -32.0483 -32.0483
-32.0383 -32.0383 -23.6788 -23.6788 -22.8497 -22.8497 -22.8462 -22.8462
8.8318 8.8318 10.5754 10.5754 11.5391 11.5391 12.4284 12.4284
12.6571 12.6571 13.3870 13.3870 13.4097 13.4097 13.7273 13.7273
14.1726 14.1726 14.2158 14.2158 14.2928 14.2928 14.7610 14.7610
16.0654 16.0654 16.1382 16.1382 16.3174 16.3174 16.4594 16.4594
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5235 0.5235
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 4252 PWs) bands (ev):
-63.4975 -63.4975 -63.4962 -63.4962 -49.3038 -49.3038 -33.2741 -33.2741
-33.2598 -33.2598 -32.0935 -32.0935 -32.0758 -32.0758 -32.0446 -32.0446
-32.0303 -32.0303 -23.6788 -23.6788 -22.8504 -22.8504 -22.8457 -22.8457
9.0466 9.0466 10.5608 10.5608 11.5605 11.5605 12.2709 12.2709
13.0378 13.0378 13.3261 13.3261 13.5081 13.5081 13.7222 13.7222
13.9295 13.9295 14.3319 14.3319 14.6447 14.6447 14.9841 14.9841
15.8166 15.8166 16.0805 16.0805 16.2572 16.2572 16.4307 16.4307
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 4240 PWs) bands (ev):
-63.4964 -63.4964 -63.4946 -63.4946 -49.3039 -49.3039 -33.2752 -33.2752
-33.2590 -33.2590 -32.0969 -32.0969 -32.0765 -32.0765 -32.0432 -32.0432
-32.0273 -32.0273 -23.6788 -23.6788 -22.8509 -22.8509 -22.8453 -22.8453
9.2190 9.2190 10.4247 10.4247 11.5806 11.5806 12.1656 12.1656
13.2791 13.2791 13.3804 13.3804 13.5598 13.5598 13.6689 13.6689
13.8340 13.8340 14.6263 14.6263 14.6494 14.6494 15.0926 15.0926
15.5275 15.5275 16.0505 16.0505 16.2703 16.2703 16.4353 16.4353
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 4249 PWs) bands (ev):
-63.4978 -63.4978 -63.4948 -63.4948 -49.3038 -49.3038 -33.2703 -33.2703
-33.2632 -33.2632 -32.0866 -32.0866 -32.0771 -32.0771 -32.0437 -32.0437
-32.0373 -32.0373 -23.6788 -23.6788 -22.8500 -22.8500 -22.8461 -22.8461
9.1128 9.1128 10.5292 10.5292 11.3388 11.3388 12.4920 12.4920
12.6941 12.6941 13.2050 13.2050 13.7502 13.7502 13.7949 13.7949
13.9871 13.9871 14.2234 14.2234 14.4033 14.4033 14.7742 14.7742
15.9307 15.9307 16.1029 16.1029 16.3514 16.3514 16.5137 16.5137
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2925 0.2925
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 4263 PWs) bands (ev):
-63.4996 -63.4996 -63.4961 -63.4961 -49.3038 -49.3038 -33.2713 -33.2713
-33.2619 -33.2619 -32.0846 -32.0846 -32.0737 -32.0737 -32.0483 -32.0483
-32.0383 -32.0383 -23.6788 -23.6788 -22.8497 -22.8497 -22.8462 -22.8462
8.8318 8.8318 10.5754 10.5754 11.5391 11.5391 12.4284 12.4284
12.6571 12.6571 13.3870 13.3870 13.4097 13.4097 13.7273 13.7273
14.1726 14.1726 14.2158 14.2158 14.2928 14.2928 14.7610 14.7610
16.0654 16.0654 16.1382 16.1382 16.3174 16.3174 16.4594 16.4594
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5235 0.5235
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 4251 PWs) bands (ev):
-63.4971 -63.4971 -63.4959 -63.4959 -49.3037 -49.3037 -33.2715 -33.2715
-33.2614 -33.2614 -32.0831 -32.0831 -32.0725 -32.0725 -32.0505 -32.0505
-32.0388 -32.0388 -23.6788 -23.6788 -22.8494 -22.8494 -22.8464 -22.8464
8.6784 8.6784 10.8744 10.8744 11.4564 11.4564 12.2733 12.2733
12.5858 12.5858 13.2291 13.2291 13.6737 13.6737 13.8072 13.8072
13.9586 13.9586 14.2764 14.2764 14.3874 14.3874 14.6399 14.6399
16.1362 16.1362 16.1474 16.1474 16.1824 16.1824 16.6563 16.6563
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 4241 PWs) bands (ev):
-63.4962 -63.4962 -63.4948 -63.4948 -49.3039 -49.3039 -33.2685 -33.2685
-33.2652 -33.2652 -32.0864 -32.0864 -32.0811 -32.0811 -32.0396 -32.0396
-32.0373 -32.0373 -23.6788 -23.6788 -22.8498 -22.8498 -22.8464 -22.8464
9.2656 9.2656 10.9114 10.9114 11.0151 11.0151 12.2331 12.2331
12.8591 12.8591 13.3245 13.3245 13.6334 13.6334 13.7188 13.7188
14.0174 14.0174 14.1937 14.1937 14.5885 14.5885 14.7460 14.7460
16.0555 16.0555 16.1346 16.1346 16.2897 16.2897 16.5600 16.5600
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7674 0.7674
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 14.7622 ev
! total energy = -560.35171331 Ry
Harris-Foulkes estimate = -560.35171331 Ry
estimated scf accuracy < 4.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -270.40482362 Ry
hartree contribution = 155.22446424 Ry
xc contribution = -68.31213518 Ry
ewald contribution = -376.85866947 Ry
smearing contrib. (-TS) = -0.00054928 Ry
convergence has been achieved in 28 iterations
Writing output data file Mn2AlV.save
init_run : 2.15s CPU 2.27s WALL ( 1 calls)
electrons : 149.40s CPU 151.67s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.84s CPU 1.91s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 122.69s CPU 124.65s WALL ( 28 calls)
sum_band : 23.85s CPU 24.12s WALL ( 28 calls)
v_of_rho : 0.19s CPU 0.19s WALL ( 29 calls)
v_h : 0.01s CPU 0.01s WALL ( 29 calls)
v_xc : 0.18s CPU 0.17s WALL ( 29 calls)
newd : 2.51s CPU 2.55s WALL ( 29 calls)
mix_rho : 0.11s CPU 0.12s WALL ( 28 calls)
Called by c_bands:
init_us_2 : 0.36s CPU 0.35s WALL ( 2508 calls)
cegterg : 116.60s CPU 118.08s WALL ( 1232 calls)
Called by sum_band:
sum_band:bec : 2.69s CPU 2.67s WALL ( 1232 calls)
addusdens : 1.92s CPU 1.93s WALL ( 28 calls)
Called by *egterg:
h_psi : 82.70s CPU 83.72s WALL ( 4336 calls)
s_psi : 2.94s CPU 2.85s WALL ( 4336 calls)
g_psi : 0.12s CPU 0.14s WALL ( 3060 calls)
cdiaghg : 22.52s CPU 23.10s WALL ( 4292 calls)
cegterg:over : 2.80s CPU 2.73s WALL ( 3060 calls)
cegterg:upda : 2.50s CPU 2.45s WALL ( 3060 calls)
cegterg:last : 1.02s CPU 1.03s WALL ( 1232 calls)
cdiaghg:chol : 1.25s CPU 1.37s WALL ( 4292 calls)
cdiaghg:inve : 0.71s CPU 0.80s WALL ( 4292 calls)
cdiaghg:para : 1.26s CPU 1.33s WALL ( 8584 calls)
Called by h_psi:
h_psi:vloc : 72.88s CPU 73.83s WALL ( 4336 calls)
h_psi:vnl : 9.64s CPU 9.70s WALL ( 4336 calls)
add_vuspsi : 4.78s CPU 4.86s WALL ( 4336 calls)
General routines
calbec : 6.47s CPU 6.51s WALL ( 5568 calls)
fft : 0.33s CPU 0.35s WALL ( 883 calls)
ffts : 0.06s CPU 0.05s WALL ( 228 calls)
fftw : 82.13s CPU 83.14s WALL ( 781528 calls)
interpolate : 0.15s CPU 0.15s WALL ( 228 calls)
Parallel routines
fft_scatter : 27.10s CPU 27.62s WALL ( 782639 calls)
PWSCF : 2m35.50s CPU 2m39.34s WALL
This run was terminated on: 19:30:14 24Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=