Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 9:42
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 51 29 8 2917 1261 182
Max 52 30 9 2924 1286 187
Sum 3713 2135 589 210281 91671 13333
bravais-lattice index = 14
lattice parameter (alat) = 11.2193 a.u.
unit-cell volume = 2104.6958 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 4
number of electrons = 120.00
number of Kohn-Sham states= 144
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 327.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.219303 celldm(2)= 1.133232 celldm(3)= 1.315142
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.133232 0.000000 )
a(3) = ( 0.000000 0.000000 1.315142 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.882432 -0.000000 )
b(3) = ( 0.000000 0.000000 0.760374 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for Tl read from file:
/users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684
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 1281 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
H 1.00 1.00790 H( 1.00)
C 4.00 12.01070 C( 1.00)
Tl 13.00 204.38330 Tl( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
(note: 4 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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 [0,1,0]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.6575712 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.6575712 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 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
C2 2
180 deg rotation - cart. axis [0,1,0]
-C2 -2
180 deg rotation - cart. axis [0,1,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,1,0]
-s_h -4
inv. 180 deg rotation - cart. axis [0,1,0] E
Cartesian axes
number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.2534580), wk = 0.0555556
k( 3) = ( 0.0000000 0.2941439 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.2941439 0.2534580), wk = 0.1111111
k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 -0.0000000 0.2534580), wk = 0.0555556
k( 7) = ( 0.2500000 0.2941439 -0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2941439 0.2534580), wk = 0.1111111
k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 0.0000000 0.2534580), wk = 0.0555556
k( 11) = ( -0.5000000 0.2941439 0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.2941439 0.2534580), wk = 0.1111111
k( 13) = ( -0.2500000 0.0000000 0.2534580), wk = 0.0555556
k( 14) = ( -0.2500000 -0.2941439 0.2534580), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556
k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556
k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111
k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556
k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556
k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111
k( 13) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0555556
k( 14) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.1111111
Dense grid: 210281 G-vectors FFT dimensions: ( 72, 75, 90)
Smooth grid: 91671 G-vectors FFT dimensions: ( 50, 60, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.73 Mb ( 334, 144)
NL pseudopotentials 0.80 Mb ( 167, 312)
Each V/rho on FFT grid 0.16 Mb ( 10800)
Each G-vector array 0.02 Mb ( 2924)
G-vector shells 0.01 Mb ( 1435)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.94 Mb ( 334, 576)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 1.37 Mb ( 312, 2, 144)
Arrays for rho mixing 1.32 Mb ( 10800, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 119.99186, renormalised to 120.00000
Starting wfc are 176 randomized atomic wfcs
total cpu time spent up to now is 7.0 secs
per-process dynamical memory: 64.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 18.2 secs
total energy = -778.13353047 Ry
Harris-Foulkes estimate = -780.41756430 Ry
estimated scf accuracy < 3.21314028 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-03, avg # of iterations = 4.0
total cpu time spent up to now is 31.9 secs
total energy = -777.76758895 Ry
Harris-Foulkes estimate = -780.23083337 Ry
estimated scf accuracy < 6.92105393 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-03, avg # of iterations = 5.0
negative rho (up, down): 7.388E-03 0.000E+00
total cpu time spent up to now is 49.7 secs
total energy = -706.34906670 Ry
Harris-Foulkes estimate = -917.68642187 Ry
estimated scf accuracy < 113249.22005506 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-03, avg # of iterations = 7.3
total cpu time spent up to now is 63.7 secs
total energy = -779.24345199 Ry
Harris-Foulkes estimate = -779.05099600 Ry
estimated scf accuracy < 0.40320398 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-04, avg # of iterations = 7.9
total cpu time spent up to now is 77.1 secs
total energy = -779.34852845 Ry
Harris-Foulkes estimate = -779.26566040 Ry
estimated scf accuracy < 0.46056470 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-04, avg # of iterations = 1.0
total cpu time spent up to now is 84.3 secs
total energy = -779.36527593 Ry
Harris-Foulkes estimate = -779.35292103 Ry
estimated scf accuracy < 0.48017597 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-04, avg # of iterations = 1.7
total cpu time spent up to now is 92.2 secs
total energy = -779.36703066 Ry
Harris-Foulkes estimate = -779.37046894 Ry
estimated scf accuracy < 0.61073701 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-04, avg # of iterations = 1.0
total cpu time spent up to now is 99.7 secs
total energy = -779.36840841 Ry
Harris-Foulkes estimate = -779.36944605 Ry
estimated scf accuracy < 0.35034201 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.92E-04, avg # of iterations = 1.0
total cpu time spent up to now is 107.1 secs
total energy = -779.36854720 Ry
Harris-Foulkes estimate = -779.36881680 Ry
estimated scf accuracy < 0.25302522 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-04, avg # of iterations = 1.0
total cpu time spent up to now is 114.4 secs
total energy = -779.36837615 Ry
Harris-Foulkes estimate = -779.36881855 Ry
estimated scf accuracy < 0.24262719 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 121.9 secs
total energy = -779.36808181 Ry
Harris-Foulkes estimate = -779.36847265 Ry
estimated scf accuracy < 0.20011788 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-04, avg # of iterations = 1.4
total cpu time spent up to now is 129.8 secs
total energy = -779.36491022 Ry
Harris-Foulkes estimate = -779.36814123 Ry
estimated scf accuracy < 0.16373574 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-04, avg # of iterations = 1.9
total cpu time spent up to now is 138.2 secs
total energy = -779.36653014 Ry
Harris-Foulkes estimate = -779.36657905 Ry
estimated scf accuracy < 0.00045554 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.80E-07, avg # of iterations = 6.4
total cpu time spent up to now is 150.7 secs
total energy = -779.36650452 Ry
Harris-Foulkes estimate = -779.36659604 Ry
estimated scf accuracy < 0.00034184 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-07, avg # of iterations = 2.1
total cpu time spent up to now is 159.1 secs
total energy = -779.36651470 Ry
Harris-Foulkes estimate = -779.36653196 Ry
estimated scf accuracy < 0.00012511 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 3.0
total cpu time spent up to now is 170.7 secs
total energy = -779.36653660 Ry
Harris-Foulkes estimate = -779.36656712 Ry
estimated scf accuracy < 0.00032331 Ry
iteration # 17 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 178.2 secs
total energy = -779.36652195 Ry
Harris-Foulkes estimate = -779.36654136 Ry
estimated scf accuracy < 0.00009866 Ry
iteration # 18 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.22E-08, avg # of iterations = 3.0
total cpu time spent up to now is 189.5 secs
total energy = -779.36653705 Ry
Harris-Foulkes estimate = -779.36655782 Ry
estimated scf accuracy < 0.00011459 Ry
iteration # 19 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.22E-08, avg # of iterations = 1.0
total cpu time spent up to now is 197.2 secs
total energy = -779.36653809 Ry
Harris-Foulkes estimate = -779.36654066 Ry
estimated scf accuracy < 0.00001621 Ry
iteration # 20 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 3.0
total cpu time spent up to now is 208.1 secs
total energy = -779.36654145 Ry
Harris-Foulkes estimate = -779.36654162 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 21 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 1.0
total cpu time spent up to now is 215.4 secs
total energy = -779.36654135 Ry
Harris-Foulkes estimate = -779.36654148 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 22 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 1.0
total cpu time spent up to now is 223.0 secs
total energy = -779.36654125 Ry
Harris-Foulkes estimate = -779.36654138 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 23 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 232.8 secs
total energy = -779.36654131 Ry
Harris-Foulkes estimate = -779.36654131 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 24 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.77E-11, avg # of iterations = 3.6
total cpu time spent up to now is 243.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11475 PWs) bands (ev):
-18.3508 -18.3508 -18.3103 -18.3103 -18.2864 -18.2864 -18.2818 -18.2818
-16.1095 -16.1095 -16.0603 -16.0603 -16.0429 -16.0429 -16.0346 -16.0346
-7.3612 -7.3612 -7.3509 -7.3509 -7.3286 -7.3286 -7.3239 -7.3239
-7.3115 -7.3115 -7.2956 -7.2956 -7.2886 -7.2886 -7.2807 -7.2807
-6.4490 -6.4490 -6.3952 -6.3952 -6.1050 -6.1050 -6.0224 -6.0224
-5.2420 -5.2420 -5.2085 -5.2085 -5.1927 -5.1927 -5.1855 -5.1855
-5.1611 -5.1611 -5.1583 -5.1583 -5.1515 -5.1515 -5.1101 -5.1101
-5.1085 -5.1085 -5.0899 -5.0899 -5.0891 -5.0891 -5.0240 -5.0240
-3.9010 -3.9010 -3.4302 -3.4302 -3.1476 -3.1476 -3.0609 -3.0609
-3.0262 -3.0262 -2.3744 -2.3744 -2.1094 -2.1094 -2.0596 -2.0596
-1.9376 -1.9376 -1.8791 -1.8791 -1.8673 -1.8673 -1.8250 -1.8250
-0.1899 -0.1899 -0.1236 -0.1236 0.1300 0.1300 1.2235 1.2235
1.2629 1.2629 1.2720 1.2720 1.4944 1.4944 1.6767 1.6767
1.9357 1.9357 2.1969 2.1969 2.2448 2.2448 2.3253 2.3253
2.3781 2.3781 2.6516 2.6516 2.6691 2.6691 3.4922 3.4922
6.5747 6.5747 6.7041 6.7041 7.0162 7.0162 7.3738 7.3738
8.0097 8.0097 8.0409 8.0409 8.6521 8.6521 8.8036 8.8036
8.8293 8.8293 9.3687 9.3687 9.4547 9.4547 9.5177 9.5177
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 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 0.2535 ( 11444 PWs) bands (ev):
-18.3408 -18.3408 -18.3206 -18.3206 -18.2853 -18.2853 -18.2830 -18.2830
-16.0970 -16.0970 -16.0724 -16.0724 -16.0408 -16.0408 -16.0366 -16.0366
-7.3572 -7.3572 -7.3503 -7.3503 -7.3251 -7.3251 -7.3228 -7.3228
-7.3082 -7.3082 -7.2999 -7.2999 -7.2891 -7.2891 -7.2833 -7.2833
-6.4377 -6.4377 -6.4110 -6.4110 -6.0826 -6.0826 -6.0417 -6.0417
-5.2385 -5.2385 -5.2199 -5.2199 -5.1964 -5.1964 -5.1801 -5.1801
-5.1541 -5.1541 -5.1405 -5.1405 -5.1367 -5.1367 -5.1214 -5.1214
-5.1110 -5.1110 -5.0865 -5.0865 -5.0775 -5.0775 -5.0527 -5.0527
-3.8216 -3.8216 -3.5545 -3.5545 -3.3462 -3.3462 -3.1461 -3.1461
-2.5817 -2.5817 -2.2693 -2.2693 -2.1326 -2.1326 -2.0884 -2.0884
-2.0529 -2.0529 -1.9380 -1.9380 -1.9055 -1.9055 -1.8607 -1.8607
-0.1529 -0.1529 -0.1224 -0.1224 0.3866 0.3866 0.9344 0.9344
1.2525 1.2525 1.3109 1.3109 1.3790 1.3790 1.4947 1.4947
2.0668 2.0668 2.2167 2.2167 2.2522 2.2522 2.2727 2.2727
2.4855 2.4855 2.6156 2.6156 2.9140 2.9140 3.3092 3.3092
6.7516 6.7516 6.9525 6.9525 7.3373 7.3373 7.5315 7.5315
7.8978 7.8978 8.1737 8.1737 8.5832 8.5832 8.7072 8.7072
9.0985 9.0985 9.3147 9.3147 9.3979 9.3979 9.5591 9.5591
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2941-0.0000 ( 11440 PWs) bands (ev):
-18.3356 -18.3356 -18.3043 -18.3043 -18.3024 -18.3024 -18.2872 -18.2872
-16.0944 -16.0944 -16.0625 -16.0625 -16.0524 -16.0524 -16.0382 -16.0382
-7.3517 -7.3517 -7.3431 -7.3431 -7.3260 -7.3260 -7.3206 -7.3206
-7.3084 -7.3084 -7.2975 -7.2975 -7.2912 -7.2912 -7.2847 -7.2847
-6.3865 -6.3865 -6.3236 -6.3236 -6.2136 -6.2136 -6.1332 -6.1332
-5.2440 -5.2440 -5.2244 -5.2244 -5.1834 -5.1834 -5.1743 -5.1743
-5.1671 -5.1671 -5.1548 -5.1548 -5.1421 -5.1421 -5.1250 -5.1250
-5.0967 -5.0967 -5.0926 -5.0926 -5.0872 -5.0872 -5.0578 -5.0578
-3.7289 -3.7289 -3.4941 -3.4941 -3.0996 -3.0996 -3.0435 -3.0435
-2.9268 -2.9268 -2.5967 -2.5967 -2.0991 -2.0991 -2.0309 -2.0309
-1.9777 -1.9777 -1.9346 -1.9346 -1.8460 -1.8460 -1.7838 -1.7838
0.0016 0.0016 0.1475 0.1475 0.1641 0.1641 0.8509 0.8509
1.2569 1.2569 1.2769 1.2769 1.5603 1.5603 1.6745 1.6745
2.0216 2.0216 2.0431 2.0431 2.1652 2.1652 2.1936 2.1936
2.4543 2.4543 2.5845 2.5845 2.7899 2.7899 3.1000 3.1000
6.7872 6.7872 6.8923 6.8923 7.3567 7.3567 7.7148 7.7148
7.8328 7.8328 8.1195 8.1195 8.3893 8.3893 8.7723 8.7723
8.9893 8.9893 9.0186 9.0186 9.4488 9.4488 9.5137 9.5137
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2941 0.2535 ( 11461 PWs) bands (ev):
-18.3274 -18.3274 -18.3108 -18.3108 -18.3001 -18.3001 -18.2915 -18.2915
-16.0838 -16.0838 -16.0628 -16.0628 -16.0564 -16.0564 -16.0442 -16.0442
-7.3463 -7.3463 -7.3380 -7.3380 -7.3271 -7.3271 -7.3213 -7.3213
-7.3067 -7.3067 -7.2964 -7.2964 -7.2950 -7.2950 -7.2884 -7.2884
-6.3708 -6.3708 -6.3390 -6.3390 -6.1950 -6.1950 -6.1546 -6.1546
-5.2312 -5.2312 -5.2134 -5.2134 -5.1975 -5.1975 -5.1768 -5.1768
-5.1534 -5.1534 -5.1506 -5.1506 -5.1337 -5.1337 -5.1305 -5.1305
-5.1034 -5.1034 -5.0889 -5.0889 -5.0875 -5.0875 -5.0754 -5.0754
-3.6587 -3.6587 -3.4276 -3.4276 -3.4188 -3.4188 -3.2189 -3.2189
-2.5215 -2.5215 -2.3743 -2.3743 -2.1196 -2.1196 -2.0797 -2.0797
-2.0163 -2.0163 -1.9806 -1.9806 -1.9283 -1.9283 -1.8686 -1.8686
0.0305 0.0305 0.1017 0.1017 0.3089 0.3089 0.6358 0.6358
1.3358 1.3358 1.3648 1.3648 1.4610 1.4610 1.5497 1.5497
2.0617 2.0617 2.0901 2.0901 2.1432 2.1432 2.2014 2.2014
2.5389 2.5389 2.7047 2.7047 2.7393 2.7393 2.9908 2.9908
7.1531 7.1531 7.3107 7.3107 7.4491 7.4491 7.7408 7.7408
7.9468 7.9468 8.1095 8.1095 8.3897 8.3897 8.5800 8.5800
8.8920 8.8920 9.1433 9.1433 9.3588 9.3588 9.5007 9.5007
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000-0.0000 ( 11438 PWs) bands (ev):
-18.3399 -18.3399 -18.3058 -18.3058 -18.2943 -18.2943 -18.2856 -18.2856
-16.1017 -16.1017 -16.0586 -16.0586 -16.0487 -16.0487 -16.0463 -16.0463
-7.3544 -7.3544 -7.3422 -7.3422 -7.3288 -7.3288 -7.3246 -7.3246
-7.3108 -7.3108 -7.3025 -7.3025 -7.2917 -7.2917 -7.2833 -7.2833
-6.3918 -6.3918 -6.3578 -6.3578 -6.1521 -6.1521 -6.0898 -6.0898
-5.2455 -5.2455 -5.2172 -5.2172 -5.2070 -5.2070 -5.1840 -5.1840
-5.1605 -5.1605 -5.1506 -5.1506 -5.1342 -5.1342 -5.1092 -5.1092
-5.1027 -5.1027 -5.0900 -5.0900 -5.0824 -5.0824 -5.0340 -5.0340
-3.8039 -3.8039 -3.4843 -3.4843 -3.0618 -3.0618 -2.9579 -2.9579
-2.8230 -2.8230 -2.3051 -2.3051 -2.2381 -2.2381 -2.2066 -2.2066
-2.0096 -2.0096 -1.9550 -1.9550 -1.9173 -1.9173 -1.8689 -1.8689
-0.6292 -0.6292 -0.3151 -0.3151 0.6836 0.6836 1.1042 1.1042
1.3353 1.3353 1.4589 1.4589 1.4684 1.4684 1.7662 1.7662
1.8596 1.8596 1.9945 1.9945 2.2754 2.2754 2.3768 2.3768
2.4385 2.4385 2.5394 2.5394 2.9293 2.9293 3.4509 3.4509
6.7502 6.7502 6.8778 6.8778 7.1141 7.1141 7.4645 7.4645
7.8686 7.8686 8.0214 8.0214 8.4023 8.4023 8.4966 8.4966
8.7832 8.7832 8.9035 8.9035 9.3558 9.3558 9.3686 9.3686
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0000 0.2535 ( 11455 PWs) bands (ev):
-18.3320 -18.3320 -18.3154 -18.3154 -18.2911 -18.2911 -18.2873 -18.2873
-16.0927 -16.0927 -16.0727 -16.0727 -16.0451 -16.0451 -16.0447 -16.0447
-7.3522 -7.3522 -7.3418 -7.3418 -7.3270 -7.3270 -7.3230 -7.3230
-7.3092 -7.3092 -7.3001 -7.3001 -7.2920 -7.2920 -7.2872 -7.2872
-6.3869 -6.3869 -6.3699 -6.3699 -6.1348 -6.1348 -6.1025 -6.1025
-5.2430 -5.2430 -5.2223 -5.2223 -5.2011 -5.2011 -5.1787 -5.1787
-5.1545 -5.1545 -5.1403 -5.1403 -5.1266 -5.1266 -5.1166 -5.1166
-5.1038 -5.1038 -5.0896 -5.0896 -5.0827 -5.0827 -5.0596 -5.0596
-3.7194 -3.7194 -3.5153 -3.5153 -3.2300 -3.2300 -3.0771 -3.0771
-2.5520 -2.5520 -2.2806 -2.2806 -2.2016 -2.2016 -2.1679 -2.1679
-2.1384 -2.1384 -1.9757 -1.9757 -1.9104 -1.9104 -1.8948 -1.8948
-0.3877 -0.3877 -0.2729 -0.2729 0.3675 0.3675 0.6104 0.6104
1.4455 1.4455 1.5011 1.5011 1.6175 1.6175 1.7011 1.7011
2.0429 2.0429 2.0639 2.0639 2.3317 2.3317 2.3719 2.3719
2.5278 2.5278 2.5629 2.5629 2.9871 2.9871 3.2820 3.2820
6.7518 6.7518 7.0796 7.0796 7.4565 7.4565 7.5566 7.5566
7.9913 7.9913 8.1098 8.1098 8.4376 8.4376 8.5253 8.5253
8.8150 8.8150 9.0805 9.0805 9.2437 9.2437 9.3577 9.3577
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2941-0.0000 ( 11455 PWs) bands (ev):
-18.3283 -18.3283 -18.3054 -18.3054 -18.3007 -18.3007 -18.2908 -18.2908
-16.0904 -16.0904 -16.0659 -16.0659 -16.0540 -16.0540 -16.0458 -16.0458
-7.3471 -7.3471 -7.3389 -7.3389 -7.3262 -7.3262 -7.3219 -7.3219
-7.3122 -7.3122 -7.2991 -7.2991 -7.2951 -7.2951 -7.2840 -7.2840
-6.3493 -6.3493 -6.3038 -6.3038 -6.2253 -6.2253 -6.1646 -6.1646
-5.2573 -5.2573 -5.2289 -5.2289 -5.1995 -5.1995 -5.1887 -5.1887
-5.1579 -5.1579 -5.1505 -5.1505 -5.1365 -5.1365 -5.1164 -5.1164
-5.0917 -5.0917 -5.0852 -5.0852 -5.0808 -5.0808 -5.0568 -5.0568
-3.6771 -3.6771 -3.5142 -3.5142 -3.0369 -3.0369 -2.9920 -2.9920
-2.7345 -2.7345 -2.5018 -2.5018 -2.1913 -2.1913 -2.1322 -2.1322
-2.0299 -2.0299 -2.0152 -2.0152 -1.8796 -1.8796 -1.8408 -1.8408
-0.4325 -0.4325 -0.2757 -0.2757 0.6898 0.6898 0.8852 0.8852
1.4012 1.4012 1.4255 1.4255 1.5645 1.5645 1.5833 1.5833
1.8728 1.8728 1.9657 1.9657 2.1438 2.1438 2.3314 2.3314
2.5797 2.5797 2.6073 2.6073 2.9420 2.9420 3.1500 3.1500
6.8733 6.8733 6.9279 6.9279 7.1996 7.1996 7.5292 7.5292
7.8736 7.8736 8.0628 8.0628 8.2075 8.2075 8.5826 8.5826
8.7931 8.7931 8.9574 8.9574 9.1997 9.1997 9.7249 9.7249
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2941 0.2535 ( 11448 PWs) bands (ev):
-18.3225 -18.3225 -18.3094 -18.3094 -18.3005 -18.3005 -18.2931 -18.2931
-16.0848 -16.0848 -16.0683 -16.0683 -16.0569 -16.0569 -16.0460 -16.0460
-7.3432 -7.3432 -7.3356 -7.3356 -7.3281 -7.3281 -7.3220 -7.3220
-7.3088 -7.3088 -7.2985 -7.2985 -7.2957 -7.2957 -7.2880 -7.2880
-6.3426 -6.3426 -6.3187 -6.3187 -6.2082 -6.2082 -6.1768 -6.1768
-5.2403 -5.2403 -5.2170 -5.2170 -5.2062 -5.2062 -5.1782 -5.1782
-5.1583 -5.1583 -5.1442 -5.1442 -5.1364 -5.1364 -5.1238 -5.1238
-5.0990 -5.0990 -5.0922 -5.0922 -5.0825 -5.0825 -5.0728 -5.0728
-3.5897 -3.5897 -3.4495 -3.4495 -3.2770 -3.2770 -3.1480 -3.1480
-2.5475 -2.5475 -2.2682 -2.2682 -2.2157 -2.2157 -2.1599 -2.1599
-2.0878 -2.0878 -1.9936 -1.9936 -1.9352 -1.9352 -1.8778 -1.8778
-0.2562 -0.2562 -0.1527 -0.1527 0.2800 0.2800 0.4984 0.4984
1.4489 1.4489 1.5178 1.5178 1.5669 1.5669 1.6373 1.6373
2.0621 2.0621 2.1113 2.1113 2.2134 2.2134 2.3133 2.3133
2.5734 2.5734 2.6877 2.6877 2.8948 2.8948 3.0391 3.0391
6.9668 6.9668 7.2801 7.2801 7.3544 7.3544 7.6101 7.6101
7.9754 7.9754 8.1381 8.1381 8.3461 8.3461 8.4848 8.4848
8.7170 8.7170 8.9133 8.9133 9.2580 9.2580 9.4856 9.4856
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.0000 ( 11428 PWs) bands (ev):
-18.3156 -18.3156 -18.3156 -18.3156 -18.2953 -18.2953 -18.2953 -18.2953
-16.0784 -16.0784 -16.0784 -16.0784 -16.0533 -16.0533 -16.0533 -16.0533
-7.3387 -7.3387 -7.3387 -7.3387 -7.3282 -7.3282 -7.3282 -7.3282
-7.3094 -7.3094 -7.3094 -7.3094 -7.2914 -7.2914 -7.2914 -7.2914
-6.2628 -6.2628 -6.2628 -6.2628 -6.2430 -6.2430 -6.2430 -6.2430
-5.2382 -5.2382 -5.2382 -5.2382 -5.2048 -5.2048 -5.2048 -5.2048
-5.1391 -5.1391 -5.1391 -5.1391 -5.1194 -5.1194 -5.1194 -5.1194
-5.0958 -5.0958 -5.0958 -5.0958 -5.0600 -5.0600 -5.0600 -5.0600
-3.5955 -3.5955 -3.5955 -3.5955 -2.9148 -2.9148 -2.9148 -2.9148
-2.5089 -2.5089 -2.5089 -2.5089 -2.2051 -2.2051 -2.2051 -2.2051
-2.1776 -2.1776 -2.1776 -2.1776 -1.9327 -1.9327 -1.9327 -1.9327
-0.5946 -0.5946 -0.5946 -0.5946 0.7834 0.7834 0.7834 0.7834
1.5505 1.5505 1.5505 1.5505 1.6793 1.6793 1.6793 1.6793
2.0234 2.0234 2.0234 2.0234 2.3545 2.3545 2.3545 2.3545
2.4160 2.4160 2.4160 2.4160 3.2166 3.2166 3.2166 3.2166
7.0277 7.0277 7.0277 7.0277 7.4902 7.4902 7.4902 7.4902
7.8197 7.8197 7.8197 7.8197 8.1263 8.1263 8.1263 8.1263
8.5398 8.5398 8.5398 8.5398 9.2019 9.2019 9.2019 9.2019
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.2535 ( 11422 PWs) bands (ev):
-18.3141 -18.3141 -18.3136 -18.3136 -18.2971 -18.2971 -18.2969 -18.2969
-16.0807 -16.0807 -16.0799 -16.0799 -16.0516 -16.0516 -16.0514 -16.0514
-7.3435 -7.3435 -7.3348 -7.3348 -7.3298 -7.3298 -7.3246 -7.3246
-7.3104 -7.3104 -7.3003 -7.3003 -7.2930 -7.2930 -7.2928 -7.2928
-6.2945 -6.2945 -6.2715 -6.2715 -6.2271 -6.2271 -6.2224 -6.2224
-5.2444 -5.2444 -5.2323 -5.2323 -5.2048 -5.2048 -5.1773 -5.1773
-5.1518 -5.1518 -5.1343 -5.1343 -5.1212 -5.1212 -5.1141 -5.1141
-5.1010 -5.1010 -5.0917 -5.0917 -5.0753 -5.0753 -5.0736 -5.0736
-3.5279 -3.5279 -3.5210 -3.5210 -3.0456 -3.0456 -3.0416 -3.0416
-2.4928 -2.4928 -2.4801 -2.4801 -2.3387 -2.3387 -2.3280 -2.3280
-1.9999 -1.9999 -1.9969 -1.9969 -1.9408 -1.9408 -1.9342 -1.9342
-0.4266 -0.4266 -0.4264 -0.4264 0.3409 0.3409 0.3435 0.3435
1.5941 1.5941 1.5969 1.5969 1.6455 1.6455 1.6504 1.6504
2.2186 2.2186 2.2794 2.2794 2.4230 2.4230 2.4311 2.4311
2.4746 2.4746 2.4779 2.4779 3.1297 3.1297 3.1511 3.1511
6.9515 6.9515 7.2240 7.2240 7.6070 7.6070 7.7231 7.7231
7.7359 7.7359 8.1425 8.1425 8.1957 8.1957 8.2316 8.2316
8.6391 8.6391 8.8043 8.8043 9.0460 9.0460 9.1227 9.1227
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2941 0.0000 ( 11464 PWs) bands (ev):
-18.3137 -18.3137 -18.3136 -18.3136 -18.2969 -18.2969 -18.2968 -18.2968
-16.0781 -16.0781 -16.0780 -16.0780 -16.0543 -16.0543 -16.0543 -16.0543
-7.3379 -7.3379 -7.3354 -7.3354 -7.3296 -7.3296 -7.3224 -7.3224
-7.3151 -7.3151 -7.3074 -7.3074 -7.2913 -7.2913 -7.2868 -7.2868
-6.2778 -6.2778 -6.2756 -6.2756 -6.2398 -6.2398 -6.2368 -6.2368
-5.2570 -5.2570 -5.2531 -5.2531 -5.2023 -5.2023 -5.1989 -5.1989
-5.1491 -5.1491 -5.1457 -5.1457 -5.1261 -5.1261 -5.1185 -5.1185
-5.0898 -5.0898 -5.0874 -5.0874 -5.0680 -5.0680 -5.0552 -5.0552
-3.5709 -3.5709 -3.5659 -3.5659 -2.9351 -2.9351 -2.9332 -2.9332
-2.4938 -2.4938 -2.4905 -2.4905 -2.2224 -2.2224 -2.2156 -2.2156
-2.1344 -2.1344 -2.1250 -2.1250 -1.9285 -1.9285 -1.9276 -1.9276
-0.5213 -0.5213 -0.5206 -0.5206 0.7015 0.7015 0.7029 0.7029
1.5579 1.5579 1.5589 1.5589 1.6823 1.6823 1.6889 1.6889
1.7335 1.7335 1.7352 1.7352 2.4147 2.4147 2.4178 2.4178
2.6088 2.6088 2.6118 2.6118 3.1298 3.1298 3.1323 3.1323
6.9233 6.9233 6.9264 6.9264 7.1432 7.1432 7.1597 7.1597
8.0014 8.0014 8.0622 8.0622 8.1509 8.1509 8.1760 8.1760
8.7504 8.7504 8.9040 8.9040 9.4465 9.4465 9.5012 9.5012
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2941 0.2535 ( 11478 PWs) bands (ev):
-18.3155 -18.3155 -18.3094 -18.3094 -18.3011 -18.3011 -18.2950 -18.2950
-16.0847 -16.0847 -16.0748 -16.0748 -16.0575 -16.0575 -16.0478 -16.0478
-7.3392 -7.3392 -7.3347 -7.3347 -7.3284 -7.3284 -7.3232 -7.3232
-7.3114 -7.3114 -7.3012 -7.3012 -7.2960 -7.2960 -7.2866 -7.2866
-6.3049 -6.3049 -6.2837 -6.2837 -6.2326 -6.2326 -6.2129 -6.2129
-5.2486 -5.2486 -5.2258 -5.2258 -5.2134 -5.2134 -5.1762 -5.1762
-5.1598 -5.1598 -5.1427 -5.1427 -5.1332 -5.1332 -5.1233 -5.1233
-5.0997 -5.0997 -5.0883 -5.0883 -5.0803 -5.0803 -5.0673 -5.0673
-3.4692 -3.4692 -3.4591 -3.4591 -3.1477 -3.1477 -3.0728 -3.0728
-2.5441 -2.5441 -2.3766 -2.3766 -2.3161 -2.3161 -2.2351 -2.2351
-2.0353 -2.0353 -2.0164 -2.0164 -1.9158 -1.9158 -1.9138 -1.9138
-0.4103 -0.4103 -0.2859 -0.2859 0.1950 0.1950 0.3199 0.3199
1.5249 1.5249 1.5517 1.5517 1.6100 1.6100 1.6463 1.6463
2.0509 2.0509 2.1777 2.1777 2.3429 2.3429 2.4005 2.4005
2.6758 2.6758 2.7425 2.7425 3.0361 3.0361 3.0605 3.0605
6.9464 6.9464 7.2343 7.2343 7.2979 7.2979 7.4392 7.4392
7.9107 7.9107 8.0991 8.0991 8.2295 8.2295 8.2786 8.2786
8.6007 8.6007 8.8332 8.8332 9.3026 9.3026 9.4451 9.4451
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.0000 0.2535 ( 11455 PWs) bands (ev):
-18.3320 -18.3320 -18.3153 -18.3153 -18.2912 -18.2912 -18.2873 -18.2873
-16.0927 -16.0927 -16.0727 -16.0727 -16.0451 -16.0451 -16.0447 -16.0447
-7.3522 -7.3522 -7.3418 -7.3418 -7.3270 -7.3270 -7.3230 -7.3230
-7.3092 -7.3092 -7.3001 -7.3001 -7.2920 -7.2920 -7.2872 -7.2872
-6.3869 -6.3869 -6.3699 -6.3699 -6.1348 -6.1348 -6.1025 -6.1025
-5.2430 -5.2430 -5.2223 -5.2223 -5.2011 -5.2011 -5.1787 -5.1787
-5.1545 -5.1545 -5.1403 -5.1403 -5.1266 -5.1266 -5.1166 -5.1166
-5.1038 -5.1038 -5.0896 -5.0896 -5.0827 -5.0827 -5.0596 -5.0596
-3.7194 -3.7194 -3.5153 -3.5153 -3.2300 -3.2300 -3.0771 -3.0771
-2.5520 -2.5520 -2.2805 -2.2805 -2.2016 -2.2016 -2.1679 -2.1679
-2.1384 -2.1384 -1.9757 -1.9757 -1.9104 -1.9104 -1.8948 -1.8948
-0.3877 -0.3877 -0.2729 -0.2729 0.3675 0.3675 0.6104 0.6104
1.4455 1.4455 1.5011 1.5011 1.6175 1.6175 1.7011 1.7011
2.0429 2.0429 2.0639 2.0639 2.3317 2.3317 2.3719 2.3719
2.5278 2.5278 2.5629 2.5629 2.9871 2.9871 3.2820 3.2820
6.7518 6.7518 7.0796 7.0796 7.4565 7.4565 7.5566 7.5566
7.9913 7.9913 8.1098 8.1098 8.4376 8.4376 8.5253 8.5253
8.8150 8.8150 9.0805 9.0805 9.2437 9.2437 9.3577 9.3577
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2941 0.2535 ( 11448 PWs) bands (ev):
-18.3225 -18.3225 -18.3094 -18.3094 -18.3005 -18.3005 -18.2931 -18.2931
-16.0848 -16.0848 -16.0683 -16.0683 -16.0569 -16.0569 -16.0460 -16.0460
-7.3432 -7.3432 -7.3356 -7.3356 -7.3281 -7.3281 -7.3220 -7.3220
-7.3088 -7.3088 -7.2985 -7.2985 -7.2957 -7.2957 -7.2880 -7.2880
-6.3426 -6.3426 -6.3187 -6.3187 -6.2082 -6.2082 -6.1768 -6.1768
-5.2403 -5.2403 -5.2170 -5.2170 -5.2062 -5.2062 -5.1782 -5.1782
-5.1583 -5.1583 -5.1442 -5.1442 -5.1364 -5.1364 -5.1238 -5.1238
-5.0990 -5.0990 -5.0922 -5.0922 -5.0825 -5.0825 -5.0728 -5.0728
-3.5897 -3.5897 -3.4495 -3.4495 -3.2770 -3.2770 -3.1480 -3.1480
-2.5475 -2.5475 -2.2682 -2.2682 -2.2156 -2.2156 -2.1599 -2.1599
-2.0878 -2.0878 -1.9937 -1.9937 -1.9352 -1.9352 -1.8778 -1.8778
-0.2562 -0.2562 -0.1527 -0.1527 0.2800 0.2800 0.4984 0.4984
1.4489 1.4489 1.5178 1.5178 1.5669 1.5669 1.6373 1.6373
2.0621 2.0621 2.1113 2.1113 2.2134 2.2134 2.3133 2.3133
2.5734 2.5734 2.6877 2.6877 2.8948 2.8948 3.0391 3.0391
6.9668 6.9668 7.2801 7.2801 7.3544 7.3544 7.6101 7.6101
7.9754 7.9754 8.1381 8.1381 8.3461 8.3461 8.4848 8.4848
8.7170 8.7170 8.9133 8.9133 9.2580 9.2580 9.4856 9.4856
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.2359 ev
! total energy = -779.36654132 Ry
Harris-Foulkes estimate = -779.36654133 Ry
estimated scf accuracy < 5.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -337.98512898 Ry
hartree contribution = 237.49737501 Ry
xc contribution = -210.48652147 Ry
ewald contribution = -468.39226589 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 24 iterations
Writing output data file TlHCO2.save
init_run : 4.06s CPU 4.33s WALL ( 1 calls)
electrons : 234.26s CPU 236.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.59s CPU 3.77s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 200.30s CPU 202.07s WALL ( 24 calls)
sum_band : 31.20s CPU 31.56s WALL ( 24 calls)
v_of_rho : 0.31s CPU 0.33s WALL ( 25 calls)
v_h : 0.04s CPU 0.04s WALL ( 25 calls)
v_xc : 0.27s CPU 0.29s WALL ( 25 calls)
newd : 2.11s CPU 2.14s WALL ( 25 calls)
mix_rho : 0.22s CPU 0.22s WALL ( 24 calls)
Called by c_bands:
init_us_2 : 0.26s CPU 0.30s WALL ( 686 calls)
cegterg : 196.47s CPU 198.00s WALL ( 336 calls)
Called by sum_band:
sum_band:bec : 2.26s CPU 2.26s WALL ( 336 calls)
addusdens : 1.34s CPU 1.35s WALL ( 24 calls)
Called by *egterg:
h_psi : 117.72s CPU 119.20s WALL ( 1263 calls)
s_psi : 9.41s CPU 9.38s WALL ( 1263 calls)
g_psi : 0.12s CPU 0.14s WALL ( 913 calls)
cdiaghg : 50.44s CPU 50.53s WALL ( 1249 calls)
cegterg:over : 8.88s CPU 8.88s WALL ( 913 calls)
cegterg:upda : 4.76s CPU 4.76s WALL ( 913 calls)
cegterg:last : 2.41s CPU 2.35s WALL ( 336 calls)
cdiaghg:chol : 2.09s CPU 2.14s WALL ( 1249 calls)
cdiaghg:inve : 1.76s CPU 1.75s WALL ( 1249 calls)
cdiaghg:para : 3.84s CPU 3.75s WALL ( 2498 calls)
Called by h_psi:
h_psi:vloc : 100.41s CPU 101.75s WALL ( 1263 calls)
h_psi:vnl : 17.10s CPU 17.23s WALL ( 1263 calls)
add_vuspsi : 7.95s CPU 7.94s WALL ( 1263 calls)
General routines
calbec : 12.85s CPU 13.04s WALL ( 1599 calls)
fft : 0.74s CPU 0.76s WALL ( 759 calls)
ffts : 0.07s CPU 0.08s WALL ( 196 calls)
fftw : 117.93s CPU 119.62s WALL ( 558736 calls)
interpolate : 0.26s CPU 0.28s WALL ( 196 calls)
Parallel routines
fft_scatter : 88.94s CPU 89.81s WALL ( 559691 calls)
PWSCF : 4m 6.35s CPU 4m11.25s WALL
This run was terminated on: 6:13:54 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=