Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 0: 8
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 Ga.rel-pbe-dnl-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 71 71 20 2391 2391 346
Max 72 72 21 2396 2396 349
Sum 2587 2587 721 86227 86227 12495
bravais-lattice index = 14
lattice parameter (alat) = 10.8508 a.u.
unit-cell volume = 893.1065 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 98.00
number of Kohn-Sham states= 118
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)= 10.850807 celldm(2)= 1.000000 celldm(3)= 0.807210
celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.807210 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.238835 )
PseudoPot. # 1 for Ti read from file:
/users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF
MD5 check sum: 490816c065db03488b8f3a1c39de4952
Pseudo is Norm-conserving, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 600 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for Ga read from file:
/users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: a45069c11dc40ba088a6a50723da268c
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 1205 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
Ti 12.00 47.86700 Ti( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
24 Sym. Ops., with inversion, found (12 have fractional translation)
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 [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 )
( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4036050 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4036050 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2477670), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4955340), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.2477670), wk = 0.0960000
k( 6) = ( 0.0000000 0.2309401 0.4955340), wk = 0.0960000
k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.4618802 0.2477670), wk = 0.0960000
k( 9) = ( 0.0000000 0.4618802 0.4955340), wk = 0.0960000
k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 11) = ( 0.2000000 0.3464102 0.2477670), wk = 0.0960000
k( 12) = ( 0.2000000 0.3464102 0.4955340), wk = 0.0960000
k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.5773503 0.2477670), wk = 0.0960000
k( 15) = ( 0.2000000 0.5773503 0.4955340), wk = 0.0960000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000
k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000
k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000
k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000
k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000
k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000
Dense grid: 86227 G-vectors FFT dimensions: ( 64, 64, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.11 Mb ( 616, 118)
NL pseudopotentials 1.28 Mb ( 308, 272)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2396)
G-vector shells 0.01 Mb ( 1073)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.44 Mb ( 616, 472)
Each subspace H/S matrix 0.21 Mb ( 118, 118)
Each <psi_i|beta_j> matrix 0.98 Mb ( 272, 2, 118)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 97.32296, renormalised to 98.00000
Starting wfc are 36 randomized atomic wfcs + 82 random wfc
total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 47.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.43E-04, avg # of iterations = 4.0
total cpu time spent up to now is 32.1 secs
total energy = -1034.25610153 Ry
Harris-Foulkes estimate = -1034.65000530 Ry
estimated scf accuracy < 0.54107396 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.52E-04, avg # of iterations = 3.3
total cpu time spent up to now is 42.7 secs
total energy = -1034.42032424 Ry
Harris-Foulkes estimate = -1034.54337033 Ry
estimated scf accuracy < 0.20654640 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-04, avg # of iterations = 3.7
total cpu time spent up to now is 51.2 secs
total energy = -1034.46826815 Ry
Harris-Foulkes estimate = -1034.46942851 Ry
estimated scf accuracy < 0.00218373 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-06, avg # of iterations = 7.9
total cpu time spent up to now is 68.8 secs
total energy = -1034.47109048 Ry
Harris-Foulkes estimate = -1034.47262416 Ry
estimated scf accuracy < 0.00378678 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-06, avg # of iterations = 3.1
total cpu time spent up to now is 76.8 secs
total energy = -1034.47174962 Ry
Harris-Foulkes estimate = -1034.47176609 Ry
estimated scf accuracy < 0.00005569 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-08, avg # of iterations = 4.0
total cpu time spent up to now is 87.5 secs
total energy = -1034.47177241 Ry
Harris-Foulkes estimate = -1034.47177927 Ry
estimated scf accuracy < 0.00001474 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 3.1
total cpu time spent up to now is 96.5 secs
total energy = -1034.47177610 Ry
Harris-Foulkes estimate = -1034.47177723 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-09, avg # of iterations = 3.1
total cpu time spent up to now is 105.2 secs
total energy = -1034.47177659 Ry
Harris-Foulkes estimate = -1034.47177661 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.52E-11, avg # of iterations = 4.9
total cpu time spent up to now is 117.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10813 PWs) bands (ev):
-43.2476 -43.2476 -43.1500 -43.1500 -43.1500 -43.1500 -43.1438 -43.1438
-43.1000 -43.1000 -43.1000 -43.1000 -19.9813 -19.9813 -19.9697 -19.9697
-19.9683 -19.9683 -19.9464 -19.9464 -19.9099 -19.9099 -19.6792 -19.6792
-19.4431 -19.4431 -19.3689 -19.3689 -19.3417 -19.3417 -19.2916 -19.2916
-19.2894 -19.2894 -19.2456 -19.2456 -19.1913 -19.1913 -19.1097 -19.1097
-19.0464 -19.0464 -18.9839 -18.9839 -18.9657 -18.9657 -18.9561 -18.9561
-0.9489 -0.9489 -0.9469 -0.9469 -0.9375 -0.9375 -0.9363 -0.9363
-0.4921 -0.4921 -0.4913 -0.4913 -0.4891 -0.4891 -0.4840 -0.4840
-0.4833 -0.4833 -0.4669 -0.4669 5.0411 5.0411 7.3903 7.3903
10.9022 10.9022 11.0508 11.0508 11.2614 11.2614 11.2736 11.2736
11.2908 11.2908 11.3152 11.3152 11.6655 11.6655 12.2658 12.2658
12.2673 12.2673 12.6845 12.6845 12.6856 12.6856 12.8693 12.8693
12.9829 12.9829 13.2917 13.2917 14.0632 14.0632 14.0880 14.0880
14.1036 14.1036 14.2815 14.2815 14.2831 14.2831 15.5105 15.5105
15.5139 15.5139 15.6782 15.6782 15.7073 15.7073
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 0.9985 0.9985 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 0.2478 ( 10801 PWs) bands (ev):
-43.2378 -43.2378 -43.1538 -43.1538 -43.1453 -43.1453 -43.1452 -43.1452
-43.1048 -43.1048 -43.1048 -43.1048 -19.9776 -19.9776 -19.9748 -19.9748
-19.9508 -19.9508 -19.9507 -19.9507 -19.9252 -19.9252 -19.7133 -19.7133
-19.4383 -19.4383 -19.3495 -19.3495 -19.3400 -19.3400 -19.3133 -19.3133
-19.2573 -19.2573 -19.2187 -19.2187 -19.1953 -19.1953 -19.1018 -19.1018
-19.0517 -19.0517 -19.0093 -19.0093 -18.9702 -18.9702 -18.9518 -18.9518
-0.9480 -0.9480 -0.9463 -0.9463 -0.9384 -0.9384 -0.9375 -0.9375
-0.4931 -0.4931 -0.4926 -0.4926 -0.4901 -0.4901 -0.4820 -0.4820
-0.4793 -0.4793 -0.4701 -0.4701 5.3127 5.3127 7.2592 7.2592
10.5942 10.5942 10.8733 10.8733 11.3351 11.3351 11.3604 11.3604
11.4370 11.4370 11.4974 11.4974 11.5051 11.5051 12.4092 12.4092
12.4115 12.4115 12.5509 12.5509 12.5621 12.5621 12.9275 12.9275
13.0740 13.0740 13.7499 13.7499 14.0896 14.0896 14.0948 14.0948
14.2018 14.2018 14.2105 14.2105 14.2869 14.2869 15.4093 15.4093
15.4560 15.4560 15.4670 15.4670 15.4899 15.4899
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 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 0.4955 ( 10819 PWs) bands (ev):
-43.2119 -43.2119 -43.1798 -43.1798 -43.1327 -43.1327 -43.1327 -43.1327
-43.1173 -43.1173 -43.1173 -43.1173 -19.9805 -19.9805 -19.9724 -19.9724
-19.9619 -19.9619 -19.9585 -19.9585 -19.8831 -19.8831 -19.7940 -19.7940
-19.4139 -19.4139 -19.3798 -19.3798 -19.3133 -19.3133 -19.2719 -19.2719
-19.2562 -19.2562 -19.2135 -19.2135 -19.1522 -19.1522 -19.0812 -19.0812
-19.0811 -19.0811 -19.0554 -19.0554 -18.9671 -18.9671 -18.9560 -18.9560
-0.9452 -0.9452 -0.9442 -0.9442 -0.9414 -0.9414 -0.9406 -0.9406
-0.4950 -0.4950 -0.4947 -0.4947 -0.4856 -0.4856 -0.4782 -0.4782
-0.4778 -0.4778 -0.4766 -0.4766 6.0226 6.0226 6.8088 6.8088
10.0336 10.0336 10.0951 10.0951 11.5212 11.5212 11.5388 11.5388
11.7722 11.7722 11.7735 11.7735 12.3288 12.3288 12.5570 12.5570
12.5852 12.5852 12.7141 12.7141 12.7207 12.7207 12.9913 12.9913
13.1745 13.1745 13.6320 13.6320 13.7635 13.7635 13.7706 13.7706
13.9546 13.9546 13.9700 13.9700 14.9146 14.9146 15.2574 15.2574
15.2672 15.2672 15.2893 15.2893 15.2945 15.2945
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 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 0.2309-0.0000 ( 10805 PWs) bands (ev):
-43.2399 -43.2399 -43.1589 -43.1589 -43.1502 -43.1502 -43.1405 -43.1405
-43.1024 -43.1024 -43.0998 -43.0998 -19.9899 -19.9899 -19.9697 -19.9697
-19.9494 -19.9494 -19.9211 -19.9211 -19.8918 -19.8918 -19.6915 -19.6915
-19.4341 -19.4341 -19.3560 -19.3560 -19.3456 -19.3456 -19.2859 -19.2859
-19.2753 -19.2753 -19.2538 -19.2538 -19.1827 -19.1827 -19.1247 -19.1247
-19.0606 -19.0606 -19.0025 -19.0025 -18.9864 -18.9864 -18.9753 -18.9753
-0.9465 -0.9465 -0.9447 -0.9447 -0.9364 -0.9364 -0.9358 -0.9358
-0.4902 -0.4902 -0.4888 -0.4888 -0.4874 -0.4874 -0.4829 -0.4829
-0.4801 -0.4801 -0.4675 -0.4675 5.2811 5.2811 7.3326 7.3326
10.1631 10.1631 10.5448 10.5448 11.0212 11.0212 11.1452 11.1452
11.6862 11.6862 11.8960 11.8960 12.1666 12.1666 12.1937 12.1937
12.3876 12.3876 12.4667 12.4667 12.7307 12.7307 12.7744 12.7744
13.2047 13.2047 13.4251 13.4251 14.0555 14.0555 14.0642 14.0642
14.1601 14.1601 14.2247 14.2247 14.4054 14.4054 15.1160 15.1160
15.5069 15.5069 15.6255 15.6255 15.7228 15.7228
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 0.0347 0.0347 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 0.2309 0.2478 ( 10796 PWs) bands (ev):
-43.2303 -43.2303 -43.1557 -43.1557 -43.1475 -43.1475 -43.1454 -43.1454
-43.1082 -43.1082 -43.1046 -43.1046 -19.9781 -19.9781 -19.9681 -19.9681
-19.9478 -19.9478 -19.9266 -19.9266 -19.9051 -19.9051 -19.7235 -19.7235
-19.4262 -19.4262 -19.3477 -19.3477 -19.3353 -19.3353 -19.3050 -19.3050
-19.2488 -19.2488 -19.2317 -19.2317 -19.1872 -19.1872 -19.1156 -19.1156
-19.0620 -19.0620 -19.0267 -19.0267 -18.9898 -18.9898 -18.9724 -18.9724
-0.9463 -0.9463 -0.9436 -0.9436 -0.9380 -0.9380 -0.9361 -0.9361
-0.4909 -0.4909 -0.4897 -0.4897 -0.4882 -0.4882 -0.4805 -0.4805
-0.4778 -0.4778 -0.4703 -0.4703 5.5424 5.5424 7.2671 7.2671
10.1677 10.1677 10.6548 10.6548 10.7425 10.7425 11.2479 11.2479
11.5372 11.5372 11.9894 11.9894 12.0240 12.0240 12.0679 12.0679
12.3277 12.3277 12.5888 12.5888 12.8352 12.8352 12.9889 12.9889
13.2234 13.2234 13.6931 13.6931 14.0298 14.0298 14.0373 14.0373
14.1370 14.1370 14.1462 14.1462 14.4065 14.4065 15.1629 15.1629
15.3739 15.3739 15.4823 15.4823 15.5761 15.5761
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 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 0.2309 0.4955 ( 10804 PWs) bands (ev):
-43.2053 -43.2053 -43.1749 -43.1749 -43.1392 -43.1392 -43.1328 -43.1328
-43.1225 -43.1225 -43.1172 -43.1172 -19.9748 -19.9748 -19.9597 -19.9597
-19.9503 -19.9503 -19.9377 -19.9377 -19.8827 -19.8827 -19.7998 -19.7998
-19.3994 -19.3994 -19.3695 -19.3695 -19.3184 -19.3184 -19.2749 -19.2749
-19.2479 -19.2479 -19.2122 -19.2122 -19.1583 -19.1583 -19.0956 -19.0956
-19.0865 -19.0865 -19.0701 -19.0701 -18.9863 -18.9863 -18.9756 -18.9756
-0.9446 -0.9446 -0.9416 -0.9416 -0.9407 -0.9407 -0.9380 -0.9380
-0.4922 -0.4922 -0.4914 -0.4914 -0.4846 -0.4846 -0.4782 -0.4782
-0.4769 -0.4769 -0.4749 -0.4749 6.2194 6.2194 6.9338 6.9338
9.9489 9.9489 10.0399 10.0399 11.1665 11.1665 11.2434 11.2434
11.5558 11.5558 11.8492 11.8492 12.2129 12.2129 12.4509 12.4509
12.5984 12.5984 12.8533 12.8533 13.0737 13.0737 13.0768 13.0768
13.1472 13.1472 13.5921 13.5921 13.6543 13.6543 13.8111 13.8111
13.8210 13.8210 13.9625 13.9625 14.8836 14.8836 15.1451 15.1451
15.1590 15.1590 15.4414 15.4414 15.4711 15.4711
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 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 0.4619-0.0000 ( 10792 PWs) bands (ev):
-43.2218 -43.2218 -43.1793 -43.1793 -43.1505 -43.1505 -43.1321 -43.1321
-43.1087 -43.1087 -43.0995 -43.0995 -19.9916 -19.9916 -19.9693 -19.9693
-19.9268 -19.9268 -19.8994 -19.8994 -19.8293 -19.8293 -19.7285 -19.7285
-19.4130 -19.4130 -19.3585 -19.3585 -19.3359 -19.3359 -19.2771 -19.2771
-19.2541 -19.2541 -19.2284 -19.2284 -19.1730 -19.1730 -19.1560 -19.1560
-19.0954 -19.0954 -19.0762 -19.0762 -19.0111 -19.0111 -18.9858 -18.9858
-0.9442 -0.9442 -0.9386 -0.9386 -0.9362 -0.9362 -0.9345 -0.9345
-0.4890 -0.4890 -0.4849 -0.4849 -0.4822 -0.4822 -0.4805 -0.4805
-0.4759 -0.4759 -0.4686 -0.4686 5.9015 5.9015 6.9310 6.9310
9.5081 9.5081 10.1168 10.1168 11.1274 11.1274 11.3399 11.3399
11.7374 11.7374 11.7664 11.7664 11.8995 11.8995 12.4447 12.4447
12.5428 12.5428 12.8099 12.8099 12.8998 12.8998 13.0500 13.0500
13.0654 13.0654 13.8936 13.8936 14.0008 14.0008 14.0622 14.0622
14.1346 14.1346 14.2787 14.2787 14.7456 14.7456 14.8375 14.8375
15.0457 15.0457 15.3817 15.3817 15.6218 15.6218
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 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 0.4619 0.2478 ( 10785 PWs) bands (ev):
-43.2125 -43.2125 -43.1748 -43.1748 -43.1457 -43.1457 -43.1377 -43.1377
-43.1171 -43.1171 -43.1044 -43.1044 -19.9735 -19.9735 -19.9652 -19.9652
-19.9351 -19.9351 -19.9020 -19.9020 -19.8472 -19.8472 -19.7546 -19.7546
-19.4038 -19.4038 -19.3495 -19.3495 -19.3186 -19.3186 -19.2921 -19.2921
-19.2403 -19.2403 -19.2196 -19.2196 -19.1826 -19.1826 -19.1465 -19.1465
-19.0941 -19.0941 -19.0786 -19.0786 -19.0102 -19.0102 -18.9969 -18.9969
-0.9441 -0.9441 -0.9387 -0.9387 -0.9367 -0.9367 -0.9344 -0.9344
-0.4893 -0.4893 -0.4844 -0.4844 -0.4831 -0.4831 -0.4785 -0.4785
-0.4764 -0.4764 -0.4701 -0.4701 6.1255 6.1255 7.0355 7.0355
9.5195 9.5195 10.3501 10.3501 10.5940 10.5940 11.3210 11.3210
11.7263 11.7263 11.7649 11.7649 11.9635 11.9635 12.0453 12.0453
12.7453 12.7453 12.8130 12.8130 12.9857 12.9857 13.1728 13.1728
13.1775 13.1775 13.6808 13.6808 13.9979 13.9979 14.0751 14.0751
14.1857 14.1857 14.3438 14.3438 14.6325 14.6325 14.7204 14.7204
15.0155 15.0155 15.1853 15.1853 15.3976 15.3976
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 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 0.4619 0.4955 ( 10782 PWs) bands (ev):
-43.1891 -43.1891 -43.1684 -43.1684 -43.1487 -43.1487 -43.1360 -43.1360
-43.1329 -43.1329 -43.1172 -43.1172 -19.9661 -19.9661 -19.9502 -19.9502
-19.9179 -19.9179 -19.8987 -19.8987 -19.8772 -19.8772 -19.8187 -19.8187
-19.3737 -19.3737 -19.3542 -19.3542 -19.3145 -19.3145 -19.2709 -19.2709
-19.2411 -19.2411 -19.2055 -19.2055 -19.1732 -19.1732 -19.1326 -19.1326
-19.1165 -19.1165 -19.0850 -19.0850 -19.0119 -19.0119 -19.0045 -19.0045
-0.9431 -0.9431 -0.9408 -0.9408 -0.9359 -0.9359 -0.9347 -0.9347
-0.4885 -0.4885 -0.4862 -0.4862 -0.4817 -0.4817 -0.4788 -0.4788
-0.4751 -0.4751 -0.4725 -0.4725 6.6785 6.6785 7.1029 7.1029
9.4620 9.4620 9.8263 9.8263 10.9824 10.9824 11.1812 11.1812
11.4302 11.4302 11.7316 11.7316 11.8796 11.8796 12.1322 12.1322
12.9394 12.9394 12.9647 12.9647 13.0299 13.0299 13.2855 13.2855
13.3667 13.3667 13.5425 13.5425 13.6090 13.6090 13.8383 13.8383
14.0155 14.0155 14.1334 14.1334 14.7955 14.7955 14.9496 14.9496
15.1066 15.1066 15.2591 15.2591 15.3524 15.3524
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 0.9990 0.9990
0.7250 0.7250 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 = 0.2000 0.3464-0.0000 ( 10795 PWs) bands (ev):
-43.2267 -43.2267 -43.1688 -43.1688 -43.1595 -43.1595 -43.1299 -43.1299
-43.1049 -43.1049 -43.1021 -43.1021 -19.9924 -19.9924 -19.9635 -19.9635
-19.9435 -19.9435 -19.8837 -19.8837 -19.8584 -19.8584 -19.7169 -19.7169
-19.4193 -19.4193 -19.3493 -19.3493 -19.3393 -19.3393 -19.2930 -19.2930
-19.2578 -19.2578 -19.2300 -19.2300 -19.1753 -19.1753 -19.1539 -19.1539
-19.0790 -19.0790 -19.0481 -19.0481 -19.0157 -19.0157 -18.9879 -18.9879
-0.9440 -0.9440 -0.9408 -0.9408 -0.9360 -0.9360 -0.9346 -0.9346
-0.4890 -0.4890 -0.4852 -0.4852 -0.4837 -0.4837 -0.4814 -0.4814
-0.4762 -0.4762 -0.4688 -0.4688 5.7208 5.7208 7.1154 7.1154
9.4168 9.4168 10.3040 10.3040 11.2378 11.2378 11.3397 11.3397
11.6568 11.6568 11.7996 11.7996 11.8880 11.8880 12.4492 12.4492
12.4559 12.4559 12.8158 12.8158 12.8681 12.8681 12.9254 12.9254
13.0886 13.0886 13.7924 13.7924 13.9814 13.9814 14.1133 14.1133
14.1308 14.1308 14.2565 14.2565 14.6010 14.6010 14.8735 14.8735
15.0601 15.0601 15.5656 15.5656 15.6250 15.6250
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 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 = 0.2000 0.3464 0.2478 ( 10799 PWs) bands (ev):
-43.2174 -43.2174 -43.1636 -43.1636 -43.1576 -43.1576 -43.1345 -43.1345
-43.1121 -43.1121 -43.1068 -43.1068 -19.9738 -19.9738 -19.9625 -19.9625
-19.9446 -19.9446 -19.8947 -19.8947 -19.8713 -19.8713 -19.7447 -19.7447
-19.4089 -19.4089 -19.3486 -19.3486 -19.3230 -19.3230 -19.2945 -19.2945
-19.2459 -19.2459 -19.2204 -19.2204 -19.1878 -19.1878 -19.1386 -19.1386
-19.0795 -19.0795 -19.0586 -19.0586 -19.0148 -19.0148 -18.9957 -18.9957
-0.9441 -0.9441 -0.9399 -0.9399 -0.9372 -0.9372 -0.9345 -0.9345
-0.4890 -0.4890 -0.4856 -0.4856 -0.4843 -0.4843 -0.4794 -0.4794
-0.4757 -0.4757 -0.4707 -0.4707 5.9586 5.9586 7.1625 7.1625
9.6532 9.6532 10.0989 10.0989 10.8573 10.8573 11.4489 11.4489
11.6907 11.6907 11.8050 11.8050 11.8791 11.8791 11.9944 11.9944
12.6216 12.6216 12.8694 12.8694 12.9641 12.9641 13.1257 13.1257
13.1868 13.1868 13.7169 13.7169 14.0114 14.0114 14.0554 14.0554
14.1107 14.1107 14.2399 14.2399 14.5281 14.5281 14.8149 14.8149
15.0006 15.0006 15.4103 15.4103 15.4580 15.4580
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 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 = 0.2000 0.3464 0.4955 ( 10789 PWs) bands (ev):
-43.1936 -43.1936 -43.1672 -43.1672 -43.1498 -43.1498 -43.1362 -43.1362
-43.1268 -43.1268 -43.1186 -43.1186 -19.9645 -19.9645 -19.9488 -19.9488
-19.9277 -19.9277 -19.9114 -19.9114 -19.8794 -19.8794 -19.8121 -19.8121
-19.3824 -19.3824 -19.3558 -19.3558 -19.3145 -19.3145 -19.2726 -19.2726
-19.2407 -19.2407 -19.2102 -19.2102 -19.1748 -19.1748 -19.1172 -19.1172
-19.1011 -19.1011 -19.0836 -19.0836 -19.0157 -19.0157 -18.9975 -18.9975
-0.9433 -0.9433 -0.9405 -0.9405 -0.9375 -0.9375 -0.9352 -0.9352
-0.4889 -0.4889 -0.4865 -0.4865 -0.4830 -0.4830 -0.4789 -0.4789
-0.4755 -0.4755 -0.4729 -0.4729 6.5571 6.5571 7.0879 7.0879
9.7317 9.7317 9.8599 9.8599 10.6147 10.6147 11.2402 11.2402
11.5594 11.5594 11.6146 11.6146 12.1585 12.1585 12.3227 12.3227
12.7810 12.7810 13.0113 13.0113 13.0279 13.0279 13.2213 13.2213
13.2481 13.2481 13.3984 13.3984 13.7536 13.7536 13.8809 13.8809
13.9660 13.9660 14.0890 14.0890 14.6137 14.6137 15.0180 15.0180
15.0598 15.0598 15.3303 15.3303 15.4805 15.4805
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
0.9999 0.9999 0.2036 0.2036 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 = 0.2000 0.5774-0.0000 ( 10796 PWs) bands (ev):
-43.2133 -43.2133 -43.1810 -43.1810 -43.1641 -43.1641 -43.1198 -43.1198
-43.1099 -43.1099 -43.1038 -43.1038 -19.9925 -19.9925 -19.9599 -19.9599
-19.9397 -19.9397 -19.8646 -19.8646 -19.8186 -19.8186 -19.7485 -19.7485
-19.4068 -19.4068 -19.3476 -19.3476 -19.3404 -19.3404 -19.2815 -19.2815
-19.2611 -19.2611 -19.2033 -19.2033 -19.1725 -19.1725 -19.1502 -19.1502
-19.1109 -19.1109 -19.0877 -19.0877 -19.0320 -19.0320 -18.9955 -18.9955
-0.9421 -0.9421 -0.9380 -0.9380 -0.9361 -0.9361 -0.9342 -0.9342
-0.4880 -0.4880 -0.4838 -0.4838 -0.4813 -0.4813 -0.4786 -0.4786
-0.4744 -0.4744 -0.4701 -0.4701 6.2712 6.2712 6.6946 6.6946
8.9730 8.9730 10.4823 10.4823 11.0678 11.0678 11.5564 11.5564
11.5971 11.5971 11.6440 11.6440 11.8497 11.8497 12.2145 12.2145
12.7543 12.7543 12.8635 12.8635 12.9533 12.9533 13.2096 13.2096
13.3099 13.3099 13.9268 13.9268 13.9594 13.9594 13.9653 13.9653
14.1952 14.1952 14.3413 14.3413 14.4496 14.4496 14.8442 14.8442
14.8896 14.8896 15.3235 15.3235 15.6139 15.6139
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
0.9942 0.9942 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 = 0.2000 0.5774 0.2478 ( 10813 PWs) bands (ev):
-43.2038 -43.2038 -43.1767 -43.1767 -43.1606 -43.1606 -43.1232 -43.1232
-43.1191 -43.1191 -43.1088 -43.1088 -19.9705 -19.9705 -19.9589 -19.9589
-19.9419 -19.9419 -19.8775 -19.8775 -19.8359 -19.8359 -19.7707 -19.7707
-19.3974 -19.3974 -19.3494 -19.3494 -19.3167 -19.3167 -19.2732 -19.2732
-19.2622 -19.2622 -19.2074 -19.2074 -19.1731 -19.1731 -19.1460 -19.1460
-19.1225 -19.1225 -19.0720 -19.0720 -19.0302 -19.0302 -19.0090 -19.0090
-0.9425 -0.9425 -0.9387 -0.9387 -0.9352 -0.9352 -0.9345 -0.9345
-0.4879 -0.4879 -0.4833 -0.4833 -0.4809 -0.4809 -0.4783 -0.4783
-0.4758 -0.4758 -0.4708 -0.4708 6.4629 6.4629 6.8457 6.8457
9.2353 9.2353 10.2678 10.2678 10.5599 10.5599 11.5707 11.5707
11.5933 11.5933 11.8237 11.8237 11.8640 11.8640 11.9554 11.9554
12.7977 12.7977 12.9663 12.9663 13.0363 13.0363 13.2537 13.2537
13.3254 13.3254 13.7269 13.7269 13.9626 13.9626 13.9787 13.9787
14.2924 14.2924 14.3118 14.3118 14.5439 14.5439 14.6448 14.6448
14.7103 14.7103 15.1803 15.1803 15.3687 15.3687
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 0.9999 0.9999
0.9821 0.9821 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 = 0.2000 0.5774 0.4955 ( 10761 PWs) bands (ev):
-43.1795 -43.1795 -43.1674 -43.1674 -43.1551 -43.1551 -43.1431 -43.1431
-43.1274 -43.1274 -43.1199 -43.1199 -19.9564 -19.9564 -19.9410 -19.9410
-19.9128 -19.9128 -19.9021 -19.9021 -19.8655 -19.8655 -19.8274 -19.8274
-19.3799 -19.3799 -19.3460 -19.3460 -19.2930 -19.2930 -19.2631 -19.2631
-19.2424 -19.2424 -19.2210 -19.2210 -19.1856 -19.1856 -19.1283 -19.1283
-19.1168 -19.1168 -19.0879 -19.0879 -19.0377 -19.0377 -19.0097 -19.0097
-0.9424 -0.9424 -0.9398 -0.9398 -0.9355 -0.9355 -0.9335 -0.9335
-0.4867 -0.4867 -0.4831 -0.4831 -0.4814 -0.4814 -0.4793 -0.4793
-0.4760 -0.4760 -0.4715 -0.4715 6.9058 6.9058 7.0959 7.0959
9.5278 9.5278 9.7730 9.7730 10.2434 10.2434 11.1179 11.1179
11.7003 11.7003 11.7260 11.7260 11.9624 11.9624 12.2076 12.2076
12.9530 12.9530 13.0175 13.0175 13.0641 13.0641 13.0983 13.0983
13.3129 13.3129 13.5515 13.5515 13.8423 13.8423 13.8856 13.8856
14.1512 14.1512 14.1955 14.1955 14.4980 14.4980 14.9305 14.9305
15.0139 15.0139 15.0262 15.0262 15.2275 15.2275
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
0.9928 0.9928 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 13.3799 ev
! total energy = -1034.47177662 Ry
Harris-Foulkes estimate = -1034.47177662 Ry
estimated scf accuracy < 2.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -391.73827514 Ry
hartree contribution = 250.89921161 Ry
xc contribution = -173.16036188 Ry
ewald contribution = -720.47209579 Ry
smearing contrib. (-TS) = -0.00025541 Ry
convergence has been achieved in 9 iterations
Writing output data file Ti3Ga.save
init_run : 2.44s CPU 2.53s WALL ( 1 calls)
electrons : 112.54s CPU 113.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.20s CPU 2.25s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 101.45s CPU 102.26s WALL ( 10 calls)
sum_band : 10.12s CPU 10.22s WALL ( 10 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.04s CPU 0.05s WALL ( 10 calls)
newd : 0.96s CPU 0.98s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.25s WALL ( 315 calls)
cegterg : 97.65s CPU 98.37s WALL ( 150 calls)
Called by sum_band:
sum_band:bec : 0.42s CPU 0.41s WALL ( 150 calls)
addusdens : 0.33s CPU 0.34s WALL ( 10 calls)
Called by *egterg:
h_psi : 58.10s CPU 58.55s WALL ( 853 calls)
s_psi : 3.44s CPU 3.50s WALL ( 853 calls)
g_psi : 0.17s CPU 0.15s WALL ( 688 calls)
cdiaghg : 23.42s CPU 23.70s WALL ( 823 calls)
cegterg:over : 5.08s CPU 5.16s WALL ( 688 calls)
cegterg:upda : 4.59s CPU 4.57s WALL ( 688 calls)
cegterg:last : 1.87s CPU 1.84s WALL ( 173 calls)
cdiaghg:chol : 1.48s CPU 1.48s WALL ( 823 calls)
cdiaghg:inve : 1.10s CPU 1.11s WALL ( 823 calls)
cdiaghg:para : 2.02s CPU 2.04s WALL ( 1646 calls)
Called by h_psi:
h_psi:vloc : 47.98s CPU 48.42s WALL ( 853 calls)
h_psi:vnl : 9.96s CPU 9.94s WALL ( 853 calls)
add_vuspsi : 5.32s CPU 5.24s WALL ( 853 calls)
General routines
calbec : 6.02s CPU 6.11s WALL ( 1003 calls)
fft : 0.07s CPU 0.07s WALL ( 192 calls)
fftw : 52.38s CPU 52.90s WALL ( 266908 calls)
Parallel routines
fft_scatter : 15.71s CPU 15.84s WALL ( 267100 calls)
PWSCF : 1m58.84s CPU 2m 0.91s WALL
This run was terminated on: 19: 2: 9 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=