Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:43
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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 74 49 14 2536 1371 211
Max 75 50 15 2540 1397 213
Sum 2677 1789 511 91353 49805 7631
bravais-lattice index = 14
lattice parameter (alat) = 10.9531 a.u.
unit-cell volume = 929.1831 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 82.00
number of Kohn-Sham states= 98
kinetic-energy cutoff = 54.0000 Ry
charge density cutoff = 324.0000 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)= 10.953143 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for 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 Re read from file:
/users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1275 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1221 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1223 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)
Re 15.00 186.20700 Re( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
Y 11.00 88.90590 Y( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 19 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 0.2449490), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000
k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000
k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000
k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000
k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000
k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000
k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000
k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000
k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000
k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000
k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000
k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000
k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000
k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000
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 = 0.0480000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000
k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000
k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000
k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000
k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000
Dense grid: 91353 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 49805 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.54 Mb ( 358, 98)
NL pseudopotentials 0.60 Mb ( 179, 220)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2540)
G-vector shells 0.00 Mb ( 570)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.14 Mb ( 358, 392)
Each subspace H/S matrix 0.15 Mb ( 98, 98)
Each <psi_i|beta_j> matrix 0.66 Mb ( 220, 2, 98)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 81.98041, renormalised to 82.00000
Starting wfc are 126 randomized atomic wfcs
total cpu time spent up to now is 6.2 secs
per-process dynamical memory: 69.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
total cpu time spent up to now is 12.1 secs
total energy = -594.91389822 Ry
Harris-Foulkes estimate = -598.51092509 Ry
estimated scf accuracy < 4.51219777 Ry
iteration # 2 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 5.3
total cpu time spent up to now is 22.0 secs
total energy = -593.71619957 Ry
Harris-Foulkes estimate = -602.39162618 Ry
estimated scf accuracy < 25.69150286 Ry
iteration # 3 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.50E-03, avg # of iterations = 4.8
total cpu time spent up to now is 29.9 secs
total energy = -597.64017390 Ry
Harris-Foulkes estimate = -597.88001781 Ry
estimated scf accuracy < 0.72409761 Ry
iteration # 4 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.83E-04, avg # of iterations = 3.8
total cpu time spent up to now is 36.0 secs
total energy = -597.69101191 Ry
Harris-Foulkes estimate = -597.72516194 Ry
estimated scf accuracy < 0.09483486 Ry
iteration # 5 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.16E-04, avg # of iterations = 5.8
total cpu time spent up to now is 45.9 secs
total energy = -597.73236058 Ry
Harris-Foulkes estimate = -597.74752364 Ry
estimated scf accuracy < 0.02613739 Ry
iteration # 6 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-05, avg # of iterations = 6.4
total cpu time spent up to now is 55.2 secs
total energy = -597.73919295 Ry
Harris-Foulkes estimate = -597.74149487 Ry
estimated scf accuracy < 0.00483215 Ry
iteration # 7 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.89E-06, avg # of iterations = 5.2
total cpu time spent up to now is 62.9 secs
total energy = -597.74018991 Ry
Harris-Foulkes estimate = -597.74034207 Ry
estimated scf accuracy < 0.00045808 Ry
iteration # 8 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.59E-07, avg # of iterations = 3.4
total cpu time spent up to now is 69.2 secs
total energy = -597.74028603 Ry
Harris-Foulkes estimate = -597.74032096 Ry
estimated scf accuracy < 0.00009588 Ry
iteration # 9 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 3.2
total cpu time spent up to now is 75.4 secs
total energy = -597.74029234 Ry
Harris-Foulkes estimate = -597.74030023 Ry
estimated scf accuracy < 0.00002050 Ry
iteration # 10 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 3.9
total cpu time spent up to now is 81.9 secs
total energy = -597.74029637 Ry
Harris-Foulkes estimate = -597.74029692 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 11 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 4.0
total cpu time spent up to now is 90.3 secs
total energy = -597.74029724 Ry
Harris-Foulkes estimate = -597.74029733 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 12 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 1.3
total cpu time spent up to now is 95.1 secs
total energy = -597.74029719 Ry
Harris-Foulkes estimate = -597.74029725 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 13 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-10, avg # of iterations = 4.0
total cpu time spent up to now is 103.1 secs
total energy = -597.74029725 Ry
Harris-Foulkes estimate = -597.74029727 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 14 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.71E-11, avg # of iterations = 1.1
total cpu time spent up to now is 107.9 secs
total energy = -597.74029725 Ry
Harris-Foulkes estimate = -597.74029725 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 15 ecut= 54.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-11, avg # of iterations = 3.6
total cpu time spent up to now is 115.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev):
-70.0044 -70.0044 -39.8733 -39.8733 -28.9110 -28.9110 -28.9110 -28.9110
-28.2673 -28.2673 -23.6698 -23.6698 -23.6415 -23.6415 -10.5620 -10.5620
-9.6089 -9.6089 -9.6089 -9.6089 -7.3809 -7.3809 -6.8544 -6.8544
-6.8544 -6.8544 -6.5518 -6.5518 -6.4236 -6.4236 -5.4478 -5.4478
-5.4364 -5.4364 -5.4364 -5.4364 -5.3099 -5.3099 -5.3099 -5.3099
-4.8399 -4.8399 -4.8399 -4.8399 5.0846 5.0846 5.0846 5.0846
5.2442 5.2442 5.7557 5.7557 5.7557 5.7557 5.7638 5.7638
7.3782 7.3782 7.7677 7.7677 7.7677 7.7677 8.4508 8.4508
8.4508 8.4508 8.4665 8.4665 9.0300 9.0300 9.2588 9.2588
9.2588 9.2588 9.4541 9.4541 9.4723 9.4723 9.4723 9.4723
10.9572 10.9572 10.9572 10.9572 11.4261 11.4261 14.4195 14.4195
14.6946 14.6946 14.6946 14.6946 15.3458 15.3458 15.3458 15.3459
15.9052 15.9224
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 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 0.2449 ( 6213 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9111 -28.9111 -28.9109 -28.9109
-28.2670 -28.2670 -23.6671 -23.6671 -23.6441 -23.6441 -10.5761 -10.5761
-9.6611 -9.6611 -9.6300 -9.6300 -7.2963 -7.2963 -6.8562 -6.8562
-6.7896 -6.7896 -6.5337 -6.5337 -6.3148 -6.3148 -5.7321 -5.7321
-5.4481 -5.4481 -5.2795 -5.2795 -5.2652 -5.2652 -5.2115 -5.2115
-4.9266 -4.9266 -4.9195 -4.9195 5.3275 5.3275 5.3661 5.3661
5.5340 5.5340 5.7392 5.7392 5.8580 5.8580 5.8729 5.8729
7.1214 7.1214 7.4849 7.4849 7.6352 7.6352 8.0347 8.0347
8.0400 8.0400 8.5434 8.5434 8.6459 8.6459 8.8212 8.8212
8.8617 8.8617 9.2483 9.2483 9.2668 9.2668 9.3600 9.3600
11.2374 11.2374 11.3049 11.3049 11.7419 11.7419 15.0152 15.0152
15.0914 15.0914 15.1066 15.1066 15.7218 15.7218 15.7382 15.7382
16.0061 16.0061
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 0.0008 0.0008 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 0.4899 ( 6222 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9115 -28.9115 -28.9109 -28.9109
-28.2664 -28.2664 -23.6599 -23.6599 -23.6511 -23.6511 -10.5996 -10.5996
-9.7408 -9.7408 -9.6631 -9.6631 -7.1003 -7.1003 -6.8481 -6.8481
-6.6788 -6.6788 -6.5179 -6.5179 -6.1321 -6.1321 -6.0307 -6.0307
-5.4279 -5.4279 -5.3232 -5.3232 -5.2282 -5.2282 -5.0746 -5.0746
-5.0581 -5.0581 -4.9695 -4.9695 5.7180 5.7180 6.0363 6.0363
6.0365 6.0365 6.1819 6.1819 6.2072 6.2072 6.2683 6.2683
6.4939 6.4939 6.8641 6.8641 7.0427 7.0427 7.2732 7.2732
7.3169 7.3169 7.7517 7.7517 8.5572 8.5572 8.5819 8.5819
8.7805 8.7805 8.8229 8.8229 8.8471 8.8471 9.0918 9.0918
11.6106 11.6106 11.7088 11.7088 12.1551 12.1551 15.8224 15.8224
15.8666 15.8666 16.0012 16.0012 16.2655 16.2655 16.2701 16.2701
16.2952 16.2952
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
0.9285 0.9285 0.0095 0.0095 0.0000 0.0000 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 0.2309-0.0816 ( 6213 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9111 -28.9111 -28.9109 -28.9109
-28.2670 -28.2670 -23.6671 -23.6671 -23.6441 -23.6441 -10.5761 -10.5761
-9.6611 -9.6611 -9.6300 -9.6300 -7.2963 -7.2963 -6.8562 -6.8562
-6.7896 -6.7896 -6.5337 -6.5337 -6.3148 -6.3148 -5.7321 -5.7321
-5.4481 -5.4481 -5.2795 -5.2795 -5.2652 -5.2652 -5.2115 -5.2115
-4.9266 -4.9266 -4.9195 -4.9195 5.3275 5.3275 5.3661 5.3661
5.5340 5.5340 5.7392 5.7392 5.8580 5.8580 5.8729 5.8729
7.1214 7.1214 7.4849 7.4849 7.6352 7.6352 8.0347 8.0347
8.0400 8.0400 8.5434 8.5434 8.6459 8.6459 8.8212 8.8212
8.8617 8.8617 9.2483 9.2483 9.2668 9.2668 9.3600 9.3600
11.2374 11.2374 11.3049 11.3049 11.7419 11.7419 15.0152 15.0152
15.0914 15.0914 15.1066 15.1066 15.7218 15.7218 15.7382 15.7382
16.0061 16.0061
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 0.0008 0.0008 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 0.1633 ( 6214 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9111 -28.9111 -28.9109 -28.9109
-28.2669 -28.2669 -23.6665 -23.6665 -23.6447 -23.6447 -10.5750 -10.5750
-9.6637 -9.6637 -9.6284 -9.6284 -7.4238 -7.4238 -6.8459 -6.8459
-6.6832 -6.6832 -6.5320 -6.5320 -6.3220 -6.3220 -5.7372 -5.7372
-5.4248 -5.4248 -5.4062 -5.4062 -5.2701 -5.2701 -5.1658 -5.1658
-4.9245 -4.9245 -4.7819 -4.7819 5.0776 5.0776 5.1554 5.1554
5.5448 5.5448 5.9273 5.9273 5.9781 5.9781 6.2166 6.2166
6.9141 6.9141 7.4738 7.4738 7.6234 7.6234 8.0653 8.0653
8.0979 8.0979 8.1546 8.1546 8.2165 8.2165 8.9556 8.9556
9.0520 9.0520 9.1495 9.1495 9.2468 9.2468 9.4423 9.4423
11.0602 11.0602 11.5462 11.5462 11.9161 11.9161 15.0948 15.0948
15.1818 15.1818 15.2754 15.2754 15.4050 15.4050 15.9990 15.9990
16.2192 16.2194
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 0.9993 0.9993 0.0000 0.0000 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 0.4082 ( 6211 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9109 -28.9109
-28.2666 -28.2666 -23.6617 -23.6617 -23.6493 -23.6493 -10.5863 -10.5863
-9.7044 -9.7044 -9.6561 -9.6561 -7.3868 -7.3868 -6.8404 -6.8404
-6.7683 -6.7683 -6.4491 -6.4491 -6.2463 -6.2463 -5.8369 -5.8369
-5.4527 -5.4527 -5.3478 -5.3478 -5.1936 -5.1936 -5.0674 -5.0674
-4.9037 -4.9037 -4.8327 -4.8327 5.3168 5.3168 5.4177 5.4177
5.5221 5.5221 6.0414 6.0414 6.2056 6.2056 6.2437 6.2437
6.8101 6.8101 7.1938 7.1938 7.2954 7.2954 7.5569 7.5569
7.6764 7.6764 8.1838 8.1838 8.4198 8.4198 8.5391 8.5391
8.6351 8.6351 8.7550 8.7550 8.8513 8.8513 9.2950 9.2950
11.3645 11.3645 11.8708 11.8708 12.2565 12.2565 15.6753 15.6753
15.8258 15.8258 15.9003 15.9003 15.9942 15.9942 16.2330 16.2330
16.6231 16.6237
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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 6237 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9114 -28.9114 -28.9110 -28.9110
-28.2664 -28.2664 -23.6564 -23.6564 -23.6546 -23.6546 -10.5947 -10.5947
-9.7337 -9.7337 -9.6656 -9.6656 -7.1395 -7.1395 -7.0869 -7.0869
-6.7588 -6.7588 -6.3806 -6.3806 -6.1978 -6.1978 -5.8939 -5.8939
-5.4253 -5.4253 -5.3817 -5.3817 -5.1024 -5.1024 -5.0497 -5.0497
-4.9604 -4.9604 -4.8853 -4.8853 5.3627 5.3627 5.7607 5.7607
5.9306 5.9306 6.0979 6.0979 6.1390 6.1390 6.2705 6.2705
6.6788 6.6788 6.9764 6.9764 7.0577 7.0577 7.2713 7.2713
7.5501 7.5501 8.0688 8.0688 8.3940 8.3940 8.4368 8.4368
8.5150 8.5150 8.7235 8.7235 8.8205 8.8205 8.9890 8.9890
11.7008 11.7008 11.8594 11.8594 12.3041 12.3041 15.8601 15.8601
16.1401 16.1401 16.2830 16.2830 16.4315 16.4315 16.4449 16.4450
16.5941 16.5942
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
0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 6227 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9109 -28.9109
-28.2666 -28.2666 -23.6632 -23.6632 -23.6479 -23.6479 -10.5879 -10.5879
-9.7075 -9.7075 -9.6477 -9.6477 -7.2935 -7.2935 -6.8320 -6.8320
-6.7679 -6.7679 -6.4470 -6.4470 -6.2245 -6.2245 -5.8838 -5.8838
-5.4598 -5.4598 -5.3000 -5.3000 -5.2172 -5.2172 -5.1458 -5.1458
-5.0306 -5.0306 -4.8155 -4.8155 5.1053 5.1053 5.6553 5.6553
5.9357 5.9357 6.0085 6.0085 6.1767 6.1767 6.2752 6.2752
6.6736 6.6736 7.0182 7.0182 7.3947 7.3947 7.4609 7.4609
7.7882 7.7882 8.1132 8.1132 8.3145 8.3145 8.6997 8.6997
8.8493 8.8493 8.8736 8.8736 9.1216 9.1216 9.1962 9.1962
11.5013 11.5013 11.6327 11.6327 12.0653 12.0653 15.4356 15.4356
15.6000 15.6000 15.7395 15.7395 15.9676 15.9676 16.3116 16.3118
16.3173 16.3173
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 0.7191 0.7191 0.0000 0.0000 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 0.4619-0.1633 ( 6222 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9115 -28.9115 -28.9109 -28.9109
-28.2664 -28.2664 -23.6599 -23.6599 -23.6511 -23.6511 -10.5996 -10.5996
-9.7408 -9.7408 -9.6631 -9.6631 -7.1003 -7.1003 -6.8481 -6.8481
-6.6788 -6.6788 -6.5179 -6.5179 -6.1321 -6.1321 -6.0307 -6.0307
-5.4279 -5.4279 -5.3232 -5.3232 -5.2282 -5.2282 -5.0746 -5.0746
-5.0581 -5.0581 -4.9695 -4.9695 5.7180 5.7180 6.0363 6.0363
6.0365 6.0365 6.1819 6.1819 6.2072 6.2072 6.2683 6.2683
6.4939 6.4939 6.8641 6.8641 7.0427 7.0427 7.2732 7.2732
7.3169 7.3169 7.7517 7.7517 8.5572 8.5572 8.5819 8.5819
8.7805 8.7805 8.8229 8.8229 8.8471 8.8471 9.0918 9.0918
11.6106 11.6106 11.7088 11.7088 12.1551 12.1551 15.8224 15.8224
15.8666 15.8666 16.0012 16.0012 16.2655 16.2655 16.2701 16.2701
16.2951 16.2951
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
0.9285 0.9285 0.0095 0.0095 0.0000 0.0000 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 0.0816 ( 6211 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9109 -28.9109
-28.2666 -28.2666 -23.6617 -23.6617 -23.6493 -23.6493 -10.5863 -10.5863
-9.7044 -9.7044 -9.6561 -9.6561 -7.3868 -7.3868 -6.8404 -6.8404
-6.7683 -6.7683 -6.4491 -6.4491 -6.2463 -6.2463 -5.8369 -5.8369
-5.4527 -5.4527 -5.3478 -5.3478 -5.1936 -5.1936 -5.0674 -5.0674
-4.9037 -4.9037 -4.8327 -4.8327 5.3168 5.3168 5.4177 5.4177
5.5221 5.5221 6.0414 6.0414 6.2056 6.2056 6.2437 6.2437
6.8101 6.8101 7.1938 7.1938 7.2954 7.2954 7.5569 7.5569
7.6764 7.6764 8.1838 8.1838 8.4198 8.4198 8.5391 8.5391
8.6351 8.6351 8.7550 8.7550 8.8513 8.8513 9.2950 9.2950
11.3645 11.3645 11.8708 11.8708 12.2565 12.2565 15.6753 15.6753
15.8258 15.8258 15.9003 15.9003 15.9942 15.9942 16.2330 16.2330
16.6230 16.6237
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 0.0000 0.0000 0.0000 0.0000 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 0.3266 ( 6214 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9112 -28.9112 -28.9110 -28.9110
-28.2666 -28.2666 -23.6612 -23.6612 -23.6498 -23.6498 -10.5728 -10.5728
-9.6639 -9.6639 -9.6593 -9.6593 -7.6489 -7.6489 -6.8773 -6.8773
-6.8321 -6.8321 -6.5034 -6.5034 -6.2353 -6.2353 -5.8205 -5.8205
-5.3697 -5.3697 -5.2441 -5.2441 -5.1926 -5.1926 -5.0018 -5.0018
-4.7571 -4.7571 -4.6789 -4.6789 5.0508 5.0508 5.0646 5.0646
5.2192 5.2192 5.4365 5.4365 6.3614 6.3614 6.4389 6.4389
7.2111 7.2111 7.3684 7.3684 7.4495 7.4495 7.6333 7.6333
7.7117 7.7117 7.8771 7.8771 8.2816 8.2816 8.3034 8.3034
8.4312 8.4312 8.9850 8.9850 9.1755 9.1755 9.4038 9.4038
11.1057 11.1057 12.1328 12.1328 12.5032 12.5032 15.3497 15.3497
15.7091 15.7091 16.0114 16.0114 16.1341 16.1341 16.5532 16.5532
16.8456 16.8456
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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 6231 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9112 -28.9112 -28.9111 -28.9111
-28.2665 -28.2665 -23.6584 -23.6584 -23.6525 -23.6525 -10.5784 -10.5784
-9.6919 -9.6919 -9.6585 -9.6585 -7.5201 -7.5201 -7.0688 -7.0688
-6.8035 -6.8035 -6.4173 -6.4173 -6.2349 -6.2349 -5.8257 -5.8257
-5.3675 -5.3675 -5.3245 -5.3245 -5.0386 -5.0386 -4.9414 -4.9414
-4.7965 -4.7965 -4.7817 -4.7817 5.0494 5.0494 5.2619 5.2619
5.4042 5.4042 5.4597 5.4597 6.2567 6.2567 6.4344 6.4344
7.0085 7.0085 7.2299 7.2299 7.3092 7.3092 7.5099 7.5099
7.9567 7.9567 8.0031 8.0031 8.1324 8.1324 8.2663 8.2663
8.6088 8.6088 8.7632 8.7632 8.8416 8.8416 9.2810 9.2810
11.3855 11.3855 12.1140 12.1140 12.5042 12.5042 15.6210 15.6210
15.7269 15.7269 16.3691 16.3691 16.4208 16.4208 16.5922 16.5922
16.8854 16.8854
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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 6237 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9114 -28.9114 -28.9110 -28.9110
-28.2664 -28.2664 -23.6564 -23.6564 -23.6546 -23.6546 -10.5947 -10.5947
-9.7337 -9.7337 -9.6656 -9.6656 -7.1395 -7.1395 -7.0869 -7.0869
-6.7588 -6.7588 -6.3806 -6.3806 -6.1978 -6.1978 -5.8939 -5.8939
-5.4253 -5.4253 -5.3817 -5.3817 -5.1024 -5.1024 -5.0497 -5.0497
-4.9604 -4.9604 -4.8853 -4.8853 5.3627 5.3627 5.7607 5.7607
5.9306 5.9306 6.0979 6.0979 6.1390 6.1390 6.2705 6.2705
6.6788 6.6788 6.9764 6.9764 7.0577 7.0577 7.2713 7.2713
7.5501 7.5501 8.0688 8.0688 8.3940 8.3940 8.4368 8.4368
8.5150 8.5150 8.7235 8.7235 8.8205 8.8205 8.9890 8.9890
11.7008 11.7008 11.8594 11.8594 12.3041 12.3041 15.8601 15.8601
16.1401 16.1401 16.2830 16.2830 16.4315 16.4315 16.4449 16.4449
16.5942 16.5942
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
0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 6211 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9109 -28.9109
-28.2666 -28.2666 -23.6617 -23.6617 -23.6493 -23.6493 -10.5863 -10.5863
-9.7044 -9.7044 -9.6561 -9.6561 -7.3868 -7.3868 -6.8404 -6.8404
-6.7683 -6.7683 -6.4491 -6.4491 -6.2463 -6.2463 -5.8369 -5.8369
-5.4527 -5.4527 -5.3478 -5.3478 -5.1936 -5.1936 -5.0674 -5.0674
-4.9037 -4.9037 -4.8327 -4.8327 5.3168 5.3168 5.4177 5.4177
5.5221 5.5221 6.0414 6.0414 6.2056 6.2056 6.2437 6.2437
6.8101 6.8101 7.1938 7.1938 7.2954 7.2954 7.5569 7.5569
7.6764 7.6764 8.1838 8.1838 8.4198 8.4198 8.5391 8.5391
8.6351 8.6351 8.7550 8.7550 8.8513 8.8513 9.2950 9.2950
11.3645 11.3645 11.8708 11.8708 12.2565 12.2565 15.6753 15.6753
15.8258 15.8258 15.9003 15.9003 15.9942 15.9942 16.2330 16.2330
16.6233 16.6248
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 0.0000 0.0000 0.0000 0.0000 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 ( 6227 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9109 -28.9109
-28.2666 -28.2666 -23.6632 -23.6632 -23.6479 -23.6479 -10.5879 -10.5879
-9.7075 -9.7075 -9.6477 -9.6477 -7.2935 -7.2935 -6.8320 -6.8320
-6.7679 -6.7679 -6.4470 -6.4470 -6.2245 -6.2245 -5.8838 -5.8838
-5.4598 -5.4598 -5.3000 -5.3000 -5.2172 -5.2172 -5.1458 -5.1458
-5.0306 -5.0306 -4.8155 -4.8155 5.1053 5.1053 5.6553 5.6553
5.9357 5.9357 6.0085 6.0085 6.1767 6.1767 6.2752 6.2752
6.6736 6.6736 7.0182 7.0182 7.3947 7.3947 7.4609 7.4609
7.7882 7.7882 8.1132 8.1132 8.3145 8.3145 8.6997 8.6997
8.8493 8.8493 8.8736 8.8736 9.1216 9.1216 9.1962 9.1962
11.5013 11.5013 11.6327 11.6327 12.0653 12.0653 15.4356 15.4356
15.6000 15.6000 15.7395 15.7395 15.9676 15.9676 16.3118 16.3118
16.3173 16.3174
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 0.7191 0.7191 0.0000 0.0000 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 0.3464-0.7348 ( 6237 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9111 -28.9111
-28.2665 -28.2665 -23.6579 -23.6579 -23.6531 -23.6531 -10.5848 -10.5848
-9.7106 -9.7106 -9.6591 -9.6591 -7.3803 -7.3803 -7.1080 -7.1080
-6.7624 -6.7624 -6.3833 -6.3833 -6.2369 -6.2369 -5.8259 -5.8259
-5.4076 -5.4076 -5.3516 -5.3516 -5.0605 -5.0605 -4.9612 -4.9612
-4.9221 -4.9221 -4.7742 -4.7742 5.0671 5.0671 5.3927 5.3927
5.5328 5.5328 5.9644 5.9644 6.1365 6.1365 6.4100 6.4100
6.8584 6.8584 7.0784 7.0784 7.2702 7.2702 7.4768 7.4768
7.7082 7.7082 8.1762 8.1762 8.2014 8.2014 8.2806 8.2806
8.4925 8.4925 8.7596 8.7596 8.9004 8.9004 9.1382 9.1382
11.5942 11.5942 11.9511 11.9511 12.4357 12.4357 15.6132 15.6132
16.0148 16.0148 16.2751 16.2751 16.5845 16.5845 16.6624 16.6624
16.7861 16.7861
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
0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 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 0.0816 ( 6237 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9114 -28.9114 -28.9110 -28.9110
-28.2664 -28.2664 -23.6564 -23.6564 -23.6546 -23.6546 -10.5947 -10.5947
-9.7337 -9.7337 -9.6656 -9.6656 -7.1395 -7.1395 -7.0869 -7.0869
-6.7588 -6.7588 -6.3806 -6.3806 -6.1978 -6.1978 -5.8939 -5.8939
-5.4253 -5.4253 -5.3817 -5.3817 -5.1024 -5.1024 -5.0497 -5.0497
-4.9604 -4.9604 -4.8853 -4.8853 5.3627 5.3627 5.7607 5.7607
5.9306 5.9306 6.0979 6.0979 6.1390 6.1390 6.2705 6.2705
6.6788 6.6788 6.9764 6.9764 7.0577 7.0577 7.2713 7.2713
7.5501 7.5501 8.0688 8.0688 8.3940 8.3940 8.4368 8.4368
8.5150 8.5150 8.7235 8.7235 8.8205 8.8205 8.9890 8.9890
11.7008 11.7008 11.8594 11.8594 12.3041 12.3041 15.8601 15.8601
16.1401 16.1401 16.2830 16.2830 16.4315 16.4315 16.4449 16.4449
16.5942 16.5942
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
0.0169 0.0169 0.0000 0.0000 0.0000 0.0000 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 0.5715 ( 6237 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9113 -28.9113 -28.9111 -28.9111
-28.2665 -28.2665 -23.6579 -23.6579 -23.6531 -23.6531 -10.5848 -10.5848
-9.7106 -9.7106 -9.6591 -9.6591 -7.3803 -7.3803 -7.1080 -7.1080
-6.7624 -6.7624 -6.3833 -6.3833 -6.2369 -6.2369 -5.8259 -5.8259
-5.4076 -5.4076 -5.3516 -5.3516 -5.0605 -5.0605 -4.9612 -4.9612
-4.9221 -4.9221 -4.7742 -4.7742 5.0671 5.0671 5.3927 5.3927
5.5328 5.5328 5.9644 5.9644 6.1365 6.1365 6.4100 6.4100
6.8584 6.8584 7.0784 7.0784 7.2702 7.2702 7.4768 7.4768
7.7082 7.7082 8.1762 8.1762 8.2014 8.2014 8.2806 8.2806
8.4925 8.4925 8.7596 8.7596 8.9004 8.9004 9.1382 9.1382
11.5942 11.5942 11.9511 11.9511 12.4357 12.4357 15.6132 15.6132
16.0148 16.0148 16.2751 16.2751 16.5845 16.5845 16.6624 16.6624
16.7861 16.7861
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
0.9775 0.9775 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 6231 PWs) bands (ev):
-70.0044 -70.0044 -39.8732 -39.8732 -28.9112 -28.9112 -28.9111 -28.9111
-28.2665 -28.2665 -23.6584 -23.6584 -23.6525 -23.6525 -10.5784 -10.5784
-9.6919 -9.6919 -9.6585 -9.6585 -7.5201 -7.5201 -7.0688 -7.0688
-6.8035 -6.8035 -6.4173 -6.4173 -6.2349 -6.2349 -5.8257 -5.8257
-5.3675 -5.3675 -5.3245 -5.3245 -5.0386 -5.0386 -4.9414 -4.9414
-4.7965 -4.7965 -4.7817 -4.7817 5.0494 5.0494 5.2619 5.2619
5.4042 5.4042 5.4597 5.4597 6.2567 6.2567 6.4344 6.4344
7.0085 7.0085 7.2299 7.2299 7.3092 7.3092 7.5099 7.5099
7.9567 7.9567 8.0031 8.0031 8.1324 8.1324 8.2663 8.2663
8.6088 8.6088 8.7632 8.7632 8.8416 8.8416 9.2810 9.2810
11.3855 11.3855 12.1140 12.1140 12.5042 12.5042 15.6210 15.6210
15.7269 15.7269 16.3690 16.3691 16.4208 16.4208 16.5922 16.5922
16.8854 16.8854
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 0.0000 0.0000 0.0000 0.0000 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 11.6455 ev
! total energy = -597.74029725 Ry
Harris-Foulkes estimate = -597.74029725 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -146.73883799 Ry
hartree contribution = 118.81206169 Ry
xc contribution = -139.71013935 Ry
ewald contribution = -430.10315207 Ry
smearing contrib. (-TS) = -0.00022953 Ry
convergence has been achieved in 15 iterations
Writing output data file Sr2YReO6.save
init_run : 2.56s CPU 2.66s WALL ( 1 calls)
electrons : 107.70s CPU 108.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.14s CPU 2.17s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 92.04s CPU 93.10s WALL ( 15 calls)
sum_band : 13.74s CPU 13.86s WALL ( 15 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls)
v_h : 0.00s CPU 0.01s WALL ( 16 calls)
v_xc : 0.09s CPU 0.08s WALL ( 16 calls)
newd : 1.78s CPU 1.83s WALL ( 16 calls)
mix_rho : 0.06s CPU 0.07s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.26s WALL ( 589 calls)
cegterg : 89.44s CPU 90.33s WALL ( 285 calls)
Called by sum_band:
sum_band:bec : 1.52s CPU 1.57s WALL ( 285 calls)
addusdens : 1.48s CPU 1.49s WALL ( 15 calls)
Called by *egterg:
h_psi : 54.83s CPU 55.41s WALL ( 1430 calls)
s_psi : 3.40s CPU 3.44s WALL ( 1430 calls)
g_psi : 0.09s CPU 0.10s WALL ( 1126 calls)
cdiaghg : 23.12s CPU 23.51s WALL ( 1411 calls)
cegterg:over : 3.34s CPU 3.41s WALL ( 1126 calls)
cegterg:upda : 2.90s CPU 2.87s WALL ( 1126 calls)
cegterg:last : 0.95s CPU 0.91s WALL ( 285 calls)
cdiaghg:chol : 1.43s CPU 1.41s WALL ( 1411 calls)
cdiaghg:inve : 1.03s CPU 1.03s WALL ( 1411 calls)
cdiaghg:para : 1.78s CPU 1.86s WALL ( 2822 calls)
Called by h_psi:
h_psi:vloc : 47.18s CPU 47.74s WALL ( 1430 calls)
h_psi:vnl : 7.49s CPU 7.49s WALL ( 1430 calls)
add_vuspsi : 3.90s CPU 3.96s WALL ( 1430 calls)
General routines
calbec : 4.88s CPU 4.80s WALL ( 1715 calls)
fft : 0.19s CPU 0.18s WALL ( 480 calls)
ffts : 0.02s CPU 0.03s WALL ( 124 calls)
fftw : 52.36s CPU 53.19s WALL ( 362548 calls)
interpolate : 0.10s CPU 0.08s WALL ( 124 calls)
Parallel routines
fft_scatter : 16.56s CPU 17.04s WALL ( 363152 calls)
PWSCF : 1m55.29s CPU 1m58.28s WALL
This run was terminated on: 21: 1:41 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=