Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:19
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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 37 37 10 892 892 137
Max 39 39 11 894 894 143
Sum 1345 1345 379 32143 32143 5029
bravais-lattice index = 14
lattice parameter (alat) = 7.7716 a.u.
unit-cell volume = 331.9019 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 34.00
number of Kohn-Sham states= 42
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 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)= 7.771561 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 Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 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 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
atomic species valence mass pseudopotential
Mn 15.00 54.93800 Mn( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
Al 3.00 26.98150 Al( 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: 32143 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.15 Mb ( 230, 42)
NL pseudopotentials 0.24 Mb ( 115, 136)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 893)
G-vector shells 0.00 Mb ( 257)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.59 Mb ( 230, 168)
Each subspace H/S matrix 0.03 Mb ( 42, 42)
Each <psi_i|beta_j> matrix 0.17 Mb ( 136, 2, 42)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Initial potential from superposition of free atoms
starting charge 33.99614, renormalised to 34.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 5.8 secs
per-process dynamical memory: 34.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
total cpu time spent up to now is 10.3 secs
total energy = -330.17549728 Ry
Harris-Foulkes estimate = -332.61453523 Ry
estimated scf accuracy < 2.86199644 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.42E-03, avg # of iterations = 4.1
total cpu time spent up to now is 16.1 secs
total energy = -330.28920055 Ry
Harris-Foulkes estimate = -342.05146889 Ry
estimated scf accuracy < 51.42599832 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.42E-03, avg # of iterations = 3.5
total cpu time spent up to now is 21.5 secs
total energy = -331.93700366 Ry
Harris-Foulkes estimate = -332.87676308 Ry
estimated scf accuracy < 7.38093113 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.42E-03, avg # of iterations = 2.0
total cpu time spent up to now is 25.0 secs
total energy = -332.29843669 Ry
Harris-Foulkes estimate = -332.34979927 Ry
estimated scf accuracy < 0.15231141 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-04, avg # of iterations = 4.2
total cpu time spent up to now is 30.0 secs
total energy = -332.14767540 Ry
Harris-Foulkes estimate = -332.46360807 Ry
estimated scf accuracy < 2.97012383 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-04, avg # of iterations = 4.0
total cpu time spent up to now is 35.0 secs
total energy = -332.37238851 Ry
Harris-Foulkes estimate = -332.39926396 Ry
estimated scf accuracy < 0.84764474 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 38.2 secs
total energy = -332.35636424 Ry
Harris-Foulkes estimate = -332.37702116 Ry
estimated scf accuracy < 0.37223059 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 41.3 secs
total energy = -332.36016116 Ry
Harris-Foulkes estimate = -332.36330059 Ry
estimated scf accuracy < 0.05708519 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-04, avg # of iterations = 2.1
total cpu time spent up to now is 44.8 secs
total energy = -332.36170747 Ry
Harris-Foulkes estimate = -332.36188684 Ry
estimated scf accuracy < 0.00847019 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 4.0
total cpu time spent up to now is 48.9 secs
total energy = -332.36250540 Ry
Harris-Foulkes estimate = -332.36244721 Ry
estimated scf accuracy < 0.00289170 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.51E-06, avg # of iterations = 1.4
total cpu time spent up to now is 52.1 secs
total energy = -332.36233162 Ry
Harris-Foulkes estimate = -332.36255102 Ry
estimated scf accuracy < 0.00465920 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.51E-06, avg # of iterations = 1.0
total cpu time spent up to now is 55.3 secs
total energy = -332.36236162 Ry
Harris-Foulkes estimate = -332.36241368 Ry
estimated scf accuracy < 0.00096703 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.84E-06, avg # of iterations = 2.2
total cpu time spent up to now is 58.9 secs
total energy = -332.36237962 Ry
Harris-Foulkes estimate = -332.36238950 Ry
estimated scf accuracy < 0.00029964 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.81E-07, avg # of iterations = 1.8
total cpu time spent up to now is 62.3 secs
total energy = -332.36238865 Ry
Harris-Foulkes estimate = -332.36239029 Ry
estimated scf accuracy < 0.00010572 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-07, avg # of iterations = 2.7
total cpu time spent up to now is 65.9 secs
total energy = -332.36239755 Ry
Harris-Foulkes estimate = -332.36239484 Ry
estimated scf accuracy < 0.00004380 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 2.5
total cpu time spent up to now is 69.5 secs
total energy = -332.36238250 Ry
Harris-Foulkes estimate = -332.36240020 Ry
estimated scf accuracy < 0.00006354 Ry
iteration # 17 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-07, avg # of iterations = 2.8
total cpu time spent up to now is 73.7 secs
total energy = -332.36239351 Ry
Harris-Foulkes estimate = -332.36239492 Ry
estimated scf accuracy < 0.00003847 Ry
iteration # 18 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 76.8 secs
total energy = -332.36239182 Ry
Harris-Foulkes estimate = -332.36239398 Ry
estimated scf accuracy < 0.00002722 Ry
iteration # 19 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 80.0 secs
total energy = -332.36239292 Ry
Harris-Foulkes estimate = -332.36239293 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 20 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 3.9
total cpu time spent up to now is 84.8 secs
total energy = -332.36239307 Ry
Harris-Foulkes estimate = -332.36239313 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 21 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 88.0 secs
total energy = -332.36239304 Ry
Harris-Foulkes estimate = -332.36239308 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 22 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.24E-10, avg # of iterations = 2.6
total cpu time spent up to now is 91.8 secs
total energy = -332.36239305 Ry
Harris-Foulkes estimate = -332.36239308 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 23 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.24E-10, avg # of iterations = 1.0
total cpu time spent up to now is 94.9 secs
total energy = -332.36239305 Ry
Harris-Foulkes estimate = -332.36239306 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 24 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-10, avg # of iterations = 2.9
total cpu time spent up to now is 98.7 secs
total energy = -332.36239306 Ry
Harris-Foulkes estimate = -332.36239306 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 25 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.24E-11, avg # of iterations = 1.0
total cpu time spent up to now is 101.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev):
-65.8836 -65.8836 -35.6334 -35.6334 -34.4258 -34.4258 -34.4258 -34.4258
3.6785 3.6785 9.7782 9.7782 9.7782 9.7782 10.0273 10.0273
10.0273 10.0273 10.0561 10.0561 11.0784 11.0784 11.0784 11.0784
11.1032 11.1032 12.8833 12.8833 12.8833 12.8833 12.9578 12.9578
13.3200 13.3200 13.3200 13.3200 13.4054 13.4054 13.4054 13.4054
18.8261 18.8286
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
0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 3996 PWs) bands (ev):
-65.8815 -65.8815 -35.6335 -35.6335 -34.4261 -34.4261 -34.4258 -34.4258
3.9622 3.9622 9.7017 9.7017 9.7087 9.7087 9.8544 9.8544
10.2721 10.2721 10.2881 10.2881 10.9958 10.9958 11.0574 11.0574
11.0737 11.0737 12.6197 12.6197 12.7048 12.7048 12.7364 12.7364
13.3523 13.3523 13.3704 13.3704 13.4084 13.4084 13.4104 13.4104
16.9451 16.9451
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
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 ( 3984 PWs) bands (ev):
-65.8801 -65.8801 -35.6337 -35.6337 -34.4266 -34.4266 -34.4258 -34.4258
4.7805 4.7805 9.1509 9.1509 9.7124 9.7124 9.7278 9.7278
10.6362 10.6362 10.6458 10.6458 10.7046 10.7046 11.0481 11.0481
11.0724 11.0724 12.2747 12.2747 12.3398 12.3398 12.3637 12.3637
13.2821 13.2821 13.3208 13.3208 13.4614 13.4614 13.4707 13.4707
15.0348 15.0348
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
0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 3999 PWs) bands (ev):
-65.8817 -65.8817 -35.6339 -35.6339 -34.4271 -34.4271 -34.4259 -34.4259
5.9979 5.9979 7.7775 7.7775 9.7834 9.7834 9.8066 9.8066
10.7450 10.7450 10.7837 10.7837 10.7872 10.7872 11.1977 11.1977
11.2486 11.2486 11.9480 11.9480 12.0178 12.0178 12.0885 12.0885
13.2310 13.2310 13.2751 13.2751 13.4405 13.4405 13.4681 13.4681
13.9613 13.9613
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
0.0540 0.0540 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 3996 PWs) bands (ev):
-65.8815 -65.8815 -35.6335 -35.6335 -34.4261 -34.4261 -34.4258 -34.4258
3.9622 3.9622 9.7017 9.7017 9.7087 9.7087 9.8544 9.8544
10.2721 10.2721 10.2881 10.2881 10.9958 10.9958 11.0574 11.0574
11.0737 11.0737 12.6197 12.6197 12.7048 12.7048 12.7364 12.7364
13.3523 13.3523 13.3704 13.3704 13.4084 13.4084 13.4104 13.4104
16.9451 16.9451
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
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 ( 3983 PWs) bands (ev):
-65.8800 -65.8800 -35.6335 -35.6335 -34.4261 -34.4261 -34.4258 -34.4258
4.0556 4.0556 9.3627 9.3627 9.9479 9.9479 10.1736 10.1736
10.1917 10.1917 10.2231 10.2231 10.8037 10.8037 11.1575 11.1575
11.1733 11.1733 12.6298 12.6298 12.6372 12.6372 12.6980 12.6980
13.2632 13.2632 13.3116 13.3116 13.4304 13.4304 13.4457 13.4457
17.2529 17.2529
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
0.0053 0.0053 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 4000 PWs) bands (ev):
-65.8823 -65.8823 -35.6337 -35.6337 -34.4265 -34.4265 -34.4259 -34.4259
4.6913 4.6913 9.0528 9.0528 9.9551 9.9551 10.0057 10.0057
10.4588 10.4588 10.4999 10.4999 10.6330 10.6330 11.1068 11.1068
11.2398 11.2398 12.2812 12.2812 12.3407 12.3407 12.5290 12.5290
13.1426 13.1426 13.3210 13.3210 13.4171 13.4171 13.4903 13.4903
15.5296 15.5296
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
0.9743 0.9743 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 4016 PWs) bands (ev):
-65.8840 -65.8840 -35.6340 -35.6340 -34.4271 -34.4271 -34.4260 -34.4260
5.7715 5.7715 8.3059 8.3059 9.5502 9.5502 10.0225 10.0225
10.4665 10.4665 10.7149 10.7149 10.9061 10.9061 11.1343 11.1343
11.3907 11.3907 11.9273 11.9273 11.9976 11.9976 12.3672 12.3672
13.1458 13.1458 13.3361 13.3361 13.3517 13.3517 13.4416 13.4416
14.1420 14.1420
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
0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 4004 PWs) bands (ev):
-65.8826 -65.8826 -35.6340 -35.6340 -34.4272 -34.4272 -34.4260 -34.4260
6.5100 6.5100 7.5778 7.5778 9.5634 9.5634 9.9109 9.9109
10.5016 10.5016 10.7662 10.7662 10.9178 10.9178 11.3542 11.3542
11.4434 11.4434 11.8438 11.8438 11.9106 11.9106 12.1037 12.1037
13.2030 13.2030 13.2768 13.2768 13.3311 13.3311 13.4883 13.4883
13.8168 13.8168
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
0.3100 0.3100 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 3999 PWs) bands (ev):
-65.8820 -65.8820 -35.6339 -35.6339 -34.4269 -34.4269 -34.4260 -34.4260
5.3728 5.3728 8.7419 8.7419 9.7088 9.7088 9.7835 9.7835
10.3968 10.3968 10.7849 10.7849 10.8056 10.8056 11.0321 11.0321
11.3520 11.3520 11.9756 11.9756 12.1614 12.1614 12.3455 12.3455
13.2003 13.2003 13.2842 13.2842 13.3231 13.3231 13.5908 13.5908
14.5658 14.5658
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
0.3523 0.3523 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 4001 PWs) bands (ev):
-65.8823 -65.8823 -35.6336 -35.6336 -34.4264 -34.4264 -34.4259 -34.4259
4.4225 4.4225 9.4063 9.4063 9.6026 9.6026 10.1624 10.1624
10.2612 10.2612 10.6021 10.6021 10.7181 10.7181 10.9268 10.9268
11.2136 11.2136 12.3771 12.3771 12.4851 12.4851 12.5181 12.5181
13.2699 13.2699 13.3065 13.3065 13.3750 13.3750 13.5434 13.5434
16.2703 16.2703
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
0.0033 0.0033 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 3984 PWs) bands (ev):
-65.8801 -65.8801 -35.6337 -35.6337 -34.4266 -34.4266 -34.4258 -34.4258
4.7805 4.7805 9.1509 9.1509 9.7124 9.7124 9.7278 9.7278
10.6362 10.6362 10.6458 10.6458 10.7046 10.7046 11.0481 11.0481
11.0724 11.0724 12.2747 12.2747 12.3398 12.3398 12.3637 12.3637
13.2821 13.2821 13.3208 13.3208 13.4614 13.4614 13.4707 13.4707
15.0348 15.0348
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
0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 4000 PWs) bands (ev):
-65.8823 -65.8823 -35.6337 -35.6337 -34.4265 -34.4265 -34.4259 -34.4259
4.6913 4.6913 9.0528 9.0528 9.9551 9.9551 10.0057 10.0057
10.4588 10.4588 10.4999 10.4999 10.6330 10.6330 11.1068 11.1068
11.2398 11.2398 12.2812 12.2812 12.3407 12.3407 12.5290 12.5290
13.1426 13.1426 13.3210 13.3210 13.4171 13.4171 13.4903 13.4903
15.5296 15.5296
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
0.9743 0.9743 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 4028 PWs) bands (ev):
-65.8858 -65.8858 -35.6339 -35.6339 -34.4269 -34.4269 -34.4261 -34.4261
5.1239 5.1239 8.6657 8.6657 10.0616 10.0616 10.3045 10.3045
10.4027 10.4027 10.5350 10.5350 10.5537 10.5537 11.3959 11.3959
11.4019 11.4019 12.1589 12.1589 12.2062 12.2062 12.5706 12.5706
12.8301 12.8301 13.2947 13.2947 13.3788 13.3788 13.4669 13.4669
15.3878 15.3878
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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 4013 PWs) bands (ev):
-65.8839 -65.8839 -35.6340 -35.6340 -34.4271 -34.4271 -34.4262 -34.4262
5.9920 5.9920 8.3687 8.3687 9.5380 9.5380 10.1265 10.1265
10.5297 10.5297 10.7370 10.7370 10.8954 10.8954 11.3417 11.3417
11.5486 11.5486 11.9309 11.9309 12.0055 12.0055 12.6127 12.6127
12.7618 12.7618 13.3060 13.3060 13.3237 13.3237 13.4487 13.4487
14.2286 14.2286
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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 4019 PWs) bands (ev):
-65.8844 -65.8844 -35.6341 -35.6341 -34.4272 -34.4272 -34.4263 -34.4263
6.8766 6.8766 8.0617 8.0617 8.9696 8.9696 10.0288 10.0288
10.3579 10.3579 10.7511 10.7511 11.1851 11.1851 11.3637 11.3637
11.5657 11.5657 11.7641 11.7641 11.9384 11.9384 12.3119 12.3119
12.9721 12.9721 13.1227 13.1227 13.4697 13.4697 13.5376 13.5376
13.7086 13.7086
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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 4009 PWs) bands (ev):
-65.8832 -65.8832 -35.6340 -35.6340 -34.4270 -34.4270 -34.4263 -34.4263
6.3181 6.3181 8.5102 8.5102 9.0562 9.0562 9.9706 9.9706
10.1616 10.1616 10.7396 10.7396 11.1637 11.1637 11.3869 11.3869
11.4506 11.4506 11.8348 11.8348 11.9063 11.9063 12.1906 12.1906
13.0519 13.0519 13.1719 13.1719 13.4201 13.4201 13.6477 13.6477
14.1501 14.1501
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 0.8149 0.8149 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 3999 PWs) bands (ev):
-65.8820 -65.8820 -35.6339 -35.6339 -34.4269 -34.4269 -34.4260 -34.4260
5.3728 5.3728 8.7419 8.7419 9.7088 9.7088 9.7835 9.7835
10.3968 10.3968 10.7849 10.7849 10.8056 10.8056 11.0321 11.0321
11.3520 11.3520 11.9756 11.9756 12.1614 12.1614 12.3455 12.3455
13.2003 13.2003 13.2842 13.2842 13.3231 13.3231 13.5908 13.5908
14.5658 14.5658
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
0.3523 0.3523 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 3999 PWs) bands (ev):
-65.8817 -65.8817 -35.6339 -35.6339 -34.4271 -34.4271 -34.4259 -34.4259
5.9979 5.9979 7.7775 7.7775 9.7834 9.7834 9.8066 9.8066
10.7450 10.7450 10.7837 10.7837 10.7872 10.7872 11.1977 11.1977
11.2486 11.2486 11.9480 11.9480 12.0178 12.0178 12.0885 12.0885
13.2310 13.2310 13.2751 13.2751 13.4405 13.4405 13.4681 13.4681
13.9613 13.9613
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
0.0540 0.0540 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 4016 PWs) bands (ev):
-65.8840 -65.8840 -35.6340 -35.6340 -34.4271 -34.4271 -34.4260 -34.4260
5.7715 5.7715 8.3059 8.3059 9.5502 9.5502 10.0225 10.0225
10.4665 10.4665 10.7149 10.7149 10.9061 10.9061 11.1343 11.1343
11.3907 11.3907 11.9273 11.9273 11.9976 11.9976 12.3672 12.3672
13.1458 13.1458 13.3361 13.3361 13.3517 13.3517 13.4416 13.4416
14.1420 14.1420
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
0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 4013 PWs) bands (ev):
-65.8839 -65.8839 -35.6340 -35.6340 -34.4271 -34.4271 -34.4262 -34.4262
5.9920 5.9920 8.3687 8.3687 9.5380 9.5380 10.1265 10.1265
10.5297 10.5297 10.7370 10.7370 10.8954 10.8954 11.3417 11.3417
11.5486 11.5486 11.9309 11.9309 12.0055 12.0055 12.6127 12.6127
12.7618 12.7618 13.3060 13.3060 13.3237 13.3237 13.4487 13.4487
14.2286 14.2286
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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 4024 PWs) bands (ev):
-65.8853 -65.8853 -35.6341 -35.6341 -34.4273 -34.4273 -34.4262 -34.4262
6.5752 6.5752 8.0556 8.0556 9.5077 9.5077 9.7912 9.7912
10.8637 10.8637 10.8744 10.8744 10.9713 10.9713 11.5585 11.5585
11.5666 11.5666 12.1826 12.1826 12.2088 12.2088 12.2724 12.2724
12.7238 12.7238 13.1916 13.1916 13.2812 13.2812 13.5080 13.5080
13.9177 13.9177
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 0.5079 0.5079 0.0014 0.0014 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4273 -34.4273 -34.4263 -34.4263
7.0438 7.0438 8.0007 8.0007 9.1815 9.1815 9.6568 9.6568
10.8301 10.8301 11.0192 11.0192 11.0340 11.0340 11.2662 11.2662
11.5330 11.5330 12.1052 12.1052 12.1507 12.1507 12.5650 12.5650
12.5954 12.5954 13.1357 13.1357 13.5054 13.5054 13.6174 13.6174
13.6455 13.6455
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 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 4019 PWs) bands (ev):
-65.8844 -65.8844 -35.6341 -35.6341 -34.4272 -34.4272 -34.4263 -34.4263
6.8766 6.8766 8.0617 8.0617 8.9696 8.9696 10.0288 10.0288
10.3579 10.3579 10.7511 10.7511 11.1851 11.1851 11.3637 11.3637
11.5657 11.5657 11.7641 11.7641 11.9384 11.9384 12.3119 12.3119
12.9721 12.9721 13.1227 13.1227 13.4697 13.4697 13.5376 13.5376
13.7086 13.7086
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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 4004 PWs) bands (ev):
-65.8826 -65.8826 -35.6340 -35.6340 -34.4272 -34.4272 -34.4260 -34.4260
6.5100 6.5100 7.5778 7.5778 9.5634 9.5634 9.9109 9.9109
10.5016 10.5016 10.7662 10.7662 10.9178 10.9178 11.3542 11.3542
11.4434 11.4434 11.8438 11.8438 11.9106 11.9106 12.1037 12.1037
13.2030 13.2030 13.2768 13.2768 13.3311 13.3311 13.4883 13.4883
13.8168 13.8168
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
0.3100 0.3100 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 4000 PWs) bands (ev):
-65.8823 -65.8823 -35.6337 -35.6337 -34.4265 -34.4265 -34.4259 -34.4259
4.6913 4.6913 9.0528 9.0528 9.9551 9.9551 10.0057 10.0057
10.4588 10.4588 10.4999 10.4999 10.6330 10.6330 11.1068 11.1068
11.2398 11.2398 12.2812 12.2812 12.3407 12.3407 12.5290 12.5290
13.1426 13.1426 13.3210 13.3210 13.4171 13.4171 13.4903 13.4903
15.5296 15.5296
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
0.9743 0.9743 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 4001 PWs) bands (ev):
-65.8823 -65.8823 -35.6336 -35.6336 -34.4264 -34.4264 -34.4259 -34.4259
4.4225 4.4225 9.4063 9.4063 9.6026 9.6026 10.1624 10.1624
10.2612 10.2612 10.6021 10.6021 10.7181 10.7181 10.9268 10.9268
11.2136 11.2136 12.3771 12.3771 12.4851 12.4851 12.5181 12.5181
13.2699 13.2699 13.3065 13.3065 13.3750 13.3750 13.5434 13.5434
16.2703 16.2703
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
0.0033 0.0033 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 4011 PWs) bands (ev):
-65.8835 -65.8835 -35.6339 -35.6339 -34.4269 -34.4269 -34.4261 -34.4261
5.4527 5.4527 8.7128 8.7128 9.7583 9.7583 9.9654 9.9654
10.3078 10.3078 10.7845 10.7845 10.8722 10.8722 11.0078 11.0078
11.4722 11.4722 11.9529 11.9529 12.1185 12.1185 12.4770 12.4770
13.0061 13.0061 13.2925 13.2925 13.3878 13.3878 13.5268 13.5268
14.9153 14.9153
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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4271 -34.4271 -34.4263 -34.4263
6.5034 6.5034 8.1607 8.1607 9.1972 9.1972 10.0499 10.0499
10.2608 10.2608 10.8828 10.8828 10.9603 10.9603 11.2577 11.2577
11.6810 11.6810 11.7595 11.7595 11.8741 11.8741 12.2938 12.2938
13.0537 13.0537 13.2387 13.2387 13.3720 13.3720 13.5087 13.5087
13.8800 13.8800
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 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 4016 PWs) bands (ev):
-65.8840 -65.8840 -35.6340 -35.6340 -34.4271 -34.4271 -34.4260 -34.4260
5.7715 5.7715 8.3059 8.3059 9.5502 9.5502 10.0225 10.0225
10.4665 10.4665 10.7149 10.7149 10.9061 10.9061 11.1343 11.1343
11.3907 11.3907 11.9273 11.9273 11.9976 11.9976 12.3672 12.3672
13.1458 13.1458 13.3361 13.3361 13.3517 13.3517 13.4416 13.4416
14.1420 14.1420
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
0.9677 0.9677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 3999 PWs) bands (ev):
-65.8820 -65.8820 -35.6339 -35.6339 -34.4269 -34.4269 -34.4260 -34.4260
5.3728 5.3728 8.7419 8.7419 9.7088 9.7088 9.7835 9.7835
10.3968 10.3968 10.7849 10.7849 10.8056 10.8056 11.0321 11.0321
11.3520 11.3520 11.9756 11.9756 12.1614 12.1614 12.3455 12.3455
13.2003 13.2003 13.2842 13.2842 13.3231 13.3231 13.5908 13.5908
14.5658 14.5658
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
0.3523 0.3523 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 4011 PWs) bands (ev):
-65.8835 -65.8835 -35.6339 -35.6339 -34.4269 -34.4269 -34.4261 -34.4261
5.4527 5.4527 8.7128 8.7128 9.7583 9.7583 9.9654 9.9654
10.3078 10.3078 10.7845 10.7845 10.8722 10.8722 11.0078 11.0078
11.4722 11.4722 11.9529 11.9529 12.1185 12.1185 12.4770 12.4770
13.0061 13.0061 13.2925 13.2925 13.3878 13.3878 13.5268 13.5268
14.9153 14.9153
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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 4013 PWs) bands (ev):
-65.8839 -65.8839 -35.6340 -35.6340 -34.4271 -34.4271 -34.4262 -34.4262
5.9920 5.9920 8.3687 8.3687 9.5380 9.5380 10.1265 10.1265
10.5297 10.5297 10.7370 10.7370 10.8954 10.8954 11.3417 11.3417
11.5486 11.5486 11.9309 11.9309 12.0055 12.0055 12.6127 12.6127
12.7618 12.7618 13.3060 13.3060 13.3237 13.3237 13.4487 13.4487
14.2286 14.2286
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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 4009 PWs) bands (ev):
-65.8834 -65.8834 -35.6341 -35.6341 -34.4272 -34.4272 -34.4263 -34.4263
6.7806 6.7806 8.2122 8.2122 9.1961 9.1961 9.7474 9.7474
10.6832 10.6832 10.8964 10.8964 10.9844 10.9844 11.3316 11.3316
11.5000 11.5000 11.8619 11.8619 12.1208 12.1208 12.4969 12.4969
12.8008 12.8008 13.2244 13.2244 13.4181 13.4181 13.5429 13.5429
13.7314 13.7314
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 0.0851 0.0851 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 4026 PWs) bands (ev):
-65.8852 -65.8852 -35.6342 -35.6342 -34.4272 -34.4272 -34.4265 -34.4265
7.0834 7.0834 8.5120 8.5120 8.5881 8.5881 9.7193 9.7193
10.5072 10.5072 10.8609 10.8609 11.1563 11.1563 11.2159 11.2159
11.5846 11.5846 11.7595 11.7595 12.0723 12.0723 12.2912 12.2912
13.0694 13.0694 13.1264 13.1264 13.3969 13.3969 13.5275 13.5275
13.7404 13.7404
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
0.9999 0.9999 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4271 -34.4271 -34.4263 -34.4263
6.5034 6.5034 8.1607 8.1607 9.1972 9.1972 10.0499 10.0499
10.2608 10.2608 10.8828 10.8828 10.9603 10.9603 11.2577 11.2577
11.6810 11.6810 11.7595 11.7595 11.8741 11.8741 12.2938 12.2938
13.0537 13.0537 13.2387 13.2387 13.3720 13.3720 13.5087 13.5087
13.8800 13.8800
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 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 4004 PWs) bands (ev):
-65.8826 -65.8826 -35.6340 -35.6340 -34.4272 -34.4272 -34.4260 -34.4260
6.5100 6.5100 7.5778 7.5778 9.5634 9.5634 9.9109 9.9109
10.5016 10.5016 10.7662 10.7662 10.9178 10.9178 11.3542 11.3542
11.4434 11.4434 11.8438 11.8438 11.9106 11.9106 12.1037 12.1037
13.2030 13.2030 13.2768 13.2768 13.3311 13.3311 13.4883 13.4883
13.8168 13.8168
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
0.3100 0.3100 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4271 -34.4271 -34.4263 -34.4263
6.5034 6.5034 8.1607 8.1607 9.1972 9.1972 10.0499 10.0499
10.2608 10.2608 10.8828 10.8828 10.9603 10.9603 11.2577 11.2577
11.6810 11.6810 11.7595 11.7595 11.8741 11.8741 12.2938 12.2938
13.0537 13.0537 13.2387 13.2387 13.3720 13.3720 13.5087 13.5087
13.8800 13.8800
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 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 4009 PWs) bands (ev):
-65.8834 -65.8834 -35.6341 -35.6341 -34.4272 -34.4272 -34.4263 -34.4263
6.7806 6.7806 8.2122 8.2122 9.1961 9.1961 9.7474 9.7474
10.6832 10.6832 10.8964 10.8964 10.9844 10.9844 11.3316 11.3316
11.5000 11.5000 11.8619 11.8619 12.1208 12.1208 12.4969 12.4969
12.8008 12.8008 13.2244 13.2244 13.4181 13.4181 13.5429 13.5429
13.7314 13.7314
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 0.0851 0.0851 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4273 -34.4273 -34.4263 -34.4263
7.0438 7.0438 8.0007 8.0007 9.1815 9.1815 9.6568 9.6568
10.8301 10.8301 11.0192 11.0192 11.0340 11.0340 11.2662 11.2662
11.5330 11.5330 12.1052 12.1052 12.1507 12.1507 12.5650 12.5650
12.5954 12.5954 13.1357 13.1357 13.5054 13.5054 13.6174 13.6174
13.6455 13.6455
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 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 4019 PWs) bands (ev):
-65.8844 -65.8844 -35.6341 -35.6341 -34.4272 -34.4272 -34.4263 -34.4263
6.8766 6.8766 8.0617 8.0617 8.9696 8.9696 10.0288 10.0288
10.3579 10.3579 10.7511 10.7511 11.1851 11.1851 11.3637 11.3637
11.5657 11.5657 11.7641 11.7641 11.9384 11.9384 12.3119 12.3119
12.9721 12.9721 13.1227 13.1227 13.4697 13.4697 13.5376 13.5376
13.7086 13.7086
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 0.9939 0.9939 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 4017 PWs) bands (ev):
-65.8842 -65.8842 -35.6341 -35.6341 -34.4271 -34.4271 -34.4263 -34.4263
6.5034 6.5034 8.1607 8.1607 9.1972 9.1972 10.0499 10.0499
10.2608 10.2608 10.8828 10.8828 10.9603 10.9603 11.2577 11.2577
11.6810 11.6810 11.7595 11.7595 11.8741 11.8741 12.2938 12.2938
13.0537 13.0537 13.2387 13.2387 13.3720 13.3720 13.5087 13.5087
13.8800 13.8800
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 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 4009 PWs) bands (ev):
-65.8832 -65.8832 -35.6340 -35.6340 -34.4270 -34.4270 -34.4263 -34.4263
6.3181 6.3181 8.5102 8.5102 9.0562 9.0562 9.9706 9.9706
10.1616 10.1616 10.7396 10.7396 11.1637 11.1637 11.3869 11.3869
11.4506 11.4506 11.8348 11.8348 11.9063 11.9063 12.1906 12.1906
13.0519 13.0519 13.1719 13.1719 13.4201 13.4201 13.6477 13.6477
14.1501 14.1501
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 0.8149 0.8149 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 4026 PWs) bands (ev):
-65.8852 -65.8852 -35.6342 -35.6342 -34.4272 -34.4272 -34.4265 -34.4265
7.0834 7.0834 8.5120 8.5120 8.5881 8.5881 9.7193 9.7193
10.5072 10.5072 10.8609 10.8609 11.1563 11.1563 11.2159 11.2159
11.5846 11.5846 11.7595 11.7595 12.0723 12.0723 12.2912 12.2912
13.0694 13.0694 13.1264 13.1264 13.3969 13.3969 13.5275 13.5275
13.7404 13.7404
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
0.9999 0.9999 0.9920 0.9920 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 13.1921 ev
! total energy = -332.36239306 Ry
Harris-Foulkes estimate = -332.36239306 Ry
estimated scf accuracy < 2.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -118.53817783 Ry
hartree contribution = 87.60310569 Ry
xc contribution = -86.77195374 Ry
ewald contribution = -214.65497869 Ry
smearing contrib. (-TS) = -0.00038849 Ry
convergence has been achieved in 25 iterations
Writing output data file MnAlFe2.save
init_run : 3.58s CPU 3.70s WALL ( 1 calls)
electrons : 94.32s CPU 96.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.60s CPU 1.68s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 77.50s CPU 79.05s WALL ( 25 calls)
sum_band : 15.35s CPU 15.49s WALL ( 25 calls)
v_of_rho : 0.09s CPU 0.07s WALL ( 26 calls)
v_h : 0.01s CPU 0.01s WALL ( 26 calls)
v_xc : 0.08s CPU 0.07s WALL ( 26 calls)
newd : 1.39s CPU 1.40s WALL ( 26 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 25 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.25s WALL ( 2244 calls)
cegterg : 72.62s CPU 73.62s WALL ( 1100 calls)
Called by sum_band:
sum_band:bec : 3.43s CPU 3.44s WALL ( 1100 calls)
addusdens : 0.53s CPU 0.53s WALL ( 25 calls)
Called by *egterg:
h_psi : 52.90s CPU 53.86s WALL ( 3666 calls)
s_psi : 2.21s CPU 2.38s WALL ( 3666 calls)
g_psi : 0.06s CPU 0.09s WALL ( 2522 calls)
cdiaghg : 13.58s CPU 13.56s WALL ( 3622 calls)
cegterg:over : 1.56s CPU 1.55s WALL ( 2522 calls)
cegterg:upda : 1.21s CPU 1.22s WALL ( 2522 calls)
cegterg:last : 0.59s CPU 0.58s WALL ( 1100 calls)
cdiaghg:chol : 0.84s CPU 0.83s WALL ( 3622 calls)
cdiaghg:inve : 0.31s CPU 0.32s WALL ( 3622 calls)
cdiaghg:para : 0.80s CPU 0.84s WALL ( 7244 calls)
Called by h_psi:
h_psi:vloc : 46.50s CPU 47.49s WALL ( 3666 calls)
h_psi:vnl : 6.24s CPU 6.27s WALL ( 3666 calls)
add_vuspsi : 3.27s CPU 3.27s WALL ( 3666 calls)
General routines
calbec : 3.93s CPU 3.97s WALL ( 4766 calls)
fft : 0.10s CPU 0.10s WALL ( 490 calls)
fftw : 53.36s CPU 54.57s WALL ( 534548 calls)
Parallel routines
fft_scatter : 17.03s CPU 17.29s WALL ( 535038 calls)
PWSCF : 1m41.28s CPU 1m45.38s WALL
This run was terminated on: 19:26: 5 24Dec2016
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JOB DONE.
=------------------------------------------------------------------------------=