Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:40
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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 76 76 21 2620 2620 379
Max 77 77 22 2624 2624 382
Sum 2749 2749 757 94419 94419 13683
bravais-lattice index = 14
lattice parameter (alat) = 11.1851 a.u.
unit-cell volume = 977.4023 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 100.00
number of Kohn-Sham states= 120
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)= 11.185099 celldm(2)= 1.000000 celldm(3)= 0.806535
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 0.806535 )
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 1.239872 )
PseudoPot. # 1 for Sn read from file:
/users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 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. # 2 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
atomic species valence mass pseudopotential
Sn 14.00 118.71000 Sn( 1.00)
Ti 12.00 47.86700 Ti( 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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 ) ( 0.4032675 )
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 0.2479744), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4959487), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.2479744), wk = 0.0960000
k( 6) = ( 0.0000000 0.2309401 0.4959487), wk = 0.0960000
k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.4618802 0.2479744), wk = 0.0960000
k( 9) = ( 0.0000000 0.4618802 0.4959487), wk = 0.0960000
k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 11) = ( 0.2000000 0.3464102 0.2479744), wk = 0.0960000
k( 12) = ( 0.2000000 0.3464102 0.4959487), wk = 0.0960000
k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.5773503 0.2479744), wk = 0.0960000
k( 15) = ( 0.2000000 0.5773503 0.4959487), 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: 94419 G-vectors FFT dimensions: ( 64, 64, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.24 Mb ( 678, 120)
NL pseudopotentials 1.41 Mb ( 339, 272)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2622)
G-vector shells 0.01 Mb ( 1172)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 4.97 Mb ( 678, 480)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each <psi_i|beta_j> matrix 1.00 Mb ( 272, 2, 120)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Initial potential from superposition of free atoms
starting charge 99.32619, renormalised to 100.00000
Starting wfc are 36 randomized atomic wfcs + 84 random wfc
total cpu time spent up to now is 4.1 secs
per-process dynamical memory: 50.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.3
total cpu time spent up to now is 28.4 secs
total energy = -1017.64624683 Ry
Harris-Foulkes estimate = -1018.41034354 Ry
estimated scf accuracy < 1.00066022 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 4.1
total cpu time spent up to now is 40.4 secs
total energy = -1017.65091097 Ry
Harris-Foulkes estimate = -1018.71647160 Ry
estimated scf accuracy < 2.57116565 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-03, avg # of iterations = 3.9
total cpu time spent up to now is 50.7 secs
total energy = -1018.15437608 Ry
Harris-Foulkes estimate = -1018.19683638 Ry
estimated scf accuracy < 0.10128154 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-04, avg # of iterations = 4.7
total cpu time spent up to now is 60.5 secs
total energy = -1018.17637643 Ry
Harris-Foulkes estimate = -1018.17705302 Ry
estimated scf accuracy < 0.00167702 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 8.5
total cpu time spent up to now is 80.1 secs
total energy = -1018.17754916 Ry
Harris-Foulkes estimate = -1018.17758160 Ry
estimated scf accuracy < 0.00013892 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 2.1
total cpu time spent up to now is 88.6 secs
total energy = -1018.17757242 Ry
Harris-Foulkes estimate = -1018.17757676 Ry
estimated scf accuracy < 0.00001067 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 2.9
total cpu time spent up to now is 97.1 secs
total energy = -1018.17757459 Ry
Harris-Foulkes estimate = -1018.17757469 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-10, avg # of iterations = 4.9
total cpu time spent up to now is 109.1 secs
total energy = -1018.17757474 Ry
Harris-Foulkes estimate = -1018.17757475 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-11, avg # of iterations = 3.1
total cpu time spent up to now is 118.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11797 PWs) bands (ev):
-42.6186 -42.6186 -42.4857 -42.4857 -42.4326 -42.4326 -42.4326 -42.4326
-42.3680 -42.3680 -42.3680 -42.3680 -19.4342 -19.4342 -19.3924 -19.3924
-19.3681 -19.3681 -19.3594 -19.3594 -19.3114 -19.3114 -18.9971 -18.9971
-18.8637 -18.8637 -18.7947 -18.7947 -18.7060 -18.7060 -18.6469 -18.6469
-18.6132 -18.6132 -18.5328 -18.5328 -18.4547 -18.4547 -18.3945 -18.3945
-18.3017 -18.3017 -18.2208 -18.2208 -18.2045 -18.2045 -18.1901 -18.1901
-7.5483 -7.5483 -7.5421 -7.5421 -7.5412 -7.5412 -7.5339 -7.5339
-6.5175 -6.5175 -6.5149 -6.5149 -6.5129 -6.5129 -6.5105 -6.5105
-6.5039 -6.5039 -6.4948 -6.4948 4.7761 4.7761 6.9324 6.9324
10.9249 10.9249 11.1278 11.1278 11.1636 11.1636 11.5862 11.5862
11.6188 11.6188 11.6704 11.6704 12.2416 12.2416 12.7008 12.7008
12.8488 12.8488 12.8499 12.8499 13.0413 13.0413 13.2697 13.2697
13.2700 13.2700 13.4961 13.4961 14.3115 14.3115 14.3634 14.3634
14.5585 14.5585 14.5687 14.5687 14.7259 14.7259 15.9118 15.9118
15.9296 15.9296 15.9434 15.9434 16.2050 16.2050 16.2258 16.2258
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.2480 ( 11822 PWs) bands (ev):
-42.6061 -42.6061 -42.4986 -42.4986 -42.4265 -42.4265 -42.4265 -42.4265
-42.3742 -42.3742 -42.3742 -42.3742 -19.4329 -19.4329 -19.4100 -19.4100
-19.3722 -19.3722 -19.3247 -19.3247 -19.3209 -19.3209 -19.0380 -19.0380
-18.8708 -18.8708 -18.7436 -18.7436 -18.6830 -18.6830 -18.6665 -18.6665
-18.5998 -18.5998 -18.5044 -18.5044 -18.4676 -18.4676 -18.3893 -18.3893
-18.3128 -18.3128 -18.2565 -18.2565 -18.2047 -18.2047 -18.1883 -18.1883
-7.5475 -7.5475 -7.5417 -7.5417 -7.5413 -7.5413 -7.5347 -7.5347
-6.5180 -6.5180 -6.5167 -6.5167 -6.5116 -6.5116 -6.5075 -6.5075
-6.5030 -6.5030 -6.4969 -6.4969 5.0093 5.0093 6.7907 6.7907
10.9302 10.9302 11.0734 11.0734 11.1720 11.1720 11.2750 11.2750
11.6872 11.6872 11.8064 11.8064 11.8713 11.8713 12.8742 12.8742
12.9558 12.9558 12.9705 12.9705 12.9720 12.9720 13.0510 13.0510
13.2773 13.2773 14.0023 14.0023 14.1977 14.1977 14.2067 14.2067
14.2568 14.2568 14.2741 14.2741 14.9487 14.9487 15.8842 15.8842
15.9482 15.9482 15.9485 15.9485 15.9651 15.9651 16.1165 16.1165
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 0.5824 0.5824 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.4959 ( 11768 PWs) bands (ev):
-42.5731 -42.5731 -42.5320 -42.5320 -42.4103 -42.4103 -42.4103 -42.4103
-42.3904 -42.3904 -42.3904 -42.3904 -19.4299 -19.4299 -19.4237 -19.4237
-19.3796 -19.3796 -19.3577 -19.3577 -19.2317 -19.2317 -19.1302 -19.1302
-18.8292 -18.8292 -18.7495 -18.7495 -18.6716 -18.6716 -18.6180 -18.6180
-18.5826 -18.5826 -18.5091 -18.5091 -18.4315 -18.4315 -18.3698 -18.3698
-18.3530 -18.3530 -18.3271 -18.3271 -18.2001 -18.2001 -18.1915 -18.1915
-7.5455 -7.5455 -7.5432 -7.5432 -7.5393 -7.5393 -7.5367 -7.5367
-6.5185 -6.5185 -6.5181 -6.5181 -6.5078 -6.5078 -6.5036 -6.5036
-6.5021 -6.5021 -6.5021 -6.5021 5.6210 5.6210 6.3298 6.3298
10.3535 10.3535 10.4132 10.4132 11.4843 11.4843 11.6208 11.6208
12.0811 12.0811 12.1257 12.1257 12.3286 12.3286 12.4742 12.4742
12.6336 12.6336 13.0073 13.0073 13.1910 13.1910 13.2217 13.2217
13.5350 13.5350 13.5740 13.5740 13.6473 13.6473 13.8321 13.8321
13.8385 13.8385 13.9645 13.9645 15.5775 15.5775 15.8136 15.8136
15.8169 15.8169 16.0285 16.0285 16.0425 16.0425 16.1049 16.1049
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9571 0.9571 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 ( 11827 PWs) bands (ev):
-42.6173 -42.6173 -42.4845 -42.4845 -42.4340 -42.4340 -42.4327 -42.4327
-42.3692 -42.3692 -42.3679 -42.3679 -19.4240 -19.4240 -19.3867 -19.3867
-19.3676 -19.3676 -19.3562 -19.3562 -19.3066 -19.3066 -18.9979 -18.9979
-18.8592 -18.8592 -18.7911 -18.7911 -18.7058 -18.7058 -18.6469 -18.6469
-18.6129 -18.6129 -18.5383 -18.5383 -18.4549 -18.4549 -18.4014 -18.4014
-18.3049 -18.3049 -18.2262 -18.2262 -18.2135 -18.2135 -18.1987 -18.1987
-7.5472 -7.5472 -7.5418 -7.5418 -7.5393 -7.5393 -7.5331 -7.5331
-6.5169 -6.5169 -6.5154 -6.5154 -6.5098 -6.5098 -6.5081 -6.5081
-6.5023 -6.5023 -6.4953 -6.4953 4.9902 4.9902 6.8466 6.8466
10.3004 10.3004 10.5647 10.5647 11.1764 11.1764 11.4005 11.4005
12.0633 12.0633 12.1406 12.1406 12.5239 12.5239 12.6469 12.6469
12.6905 12.6905 12.7964 12.7964 12.9068 12.9068 13.2020 13.2020
13.3996 13.3996 14.1828 14.1828 14.3885 14.3885 14.5460 14.5460
14.5537 14.5537 14.6136 14.6136 14.6384 14.6384 15.6243 15.6243
15.8415 15.8415 15.8487 15.8487 16.1247 16.1247 16.1445 16.1445
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 0.0000 0.0000
k = 0.0000 0.2309 0.2480 ( 11787 PWs) bands (ev):
-42.6048 -42.6048 -42.4973 -42.4973 -42.4279 -42.4279 -42.4265 -42.4265
-42.3754 -42.3754 -42.3741 -42.3741 -19.4232 -19.4232 -19.4040 -19.4040
-19.3691 -19.3691 -19.3224 -19.3224 -19.3181 -19.3181 -19.0385 -19.0385
-18.8657 -18.8657 -18.7415 -18.7415 -18.6826 -18.6826 -18.6661 -18.6661
-18.5996 -18.5996 -18.5096 -18.5096 -18.4679 -18.4679 -18.3960 -18.3960
-18.3158 -18.3158 -18.2611 -18.2611 -18.2146 -18.2146 -18.1970 -18.1970
-7.5466 -7.5466 -7.5420 -7.5420 -7.5389 -7.5389 -7.5337 -7.5337
-6.5169 -6.5169 -6.5154 -6.5154 -6.5105 -6.5105 -6.5052 -6.5052
-6.5019 -6.5019 -6.4970 -6.4970 5.2136 5.2136 6.7700 6.7700
10.2706 10.2706 10.7515 10.7515 10.9327 10.9327 11.4208 11.4208
11.7333 11.7333 12.0813 12.0813 12.2516 12.2516 12.3791 12.3791
12.7281 12.7281 13.0049 13.0049 13.2304 13.2304 13.3615 13.3615
13.3873 13.3873 14.1364 14.1364 14.1594 14.1594 14.2452 14.2452
14.3502 14.3502 14.3745 14.3745 14.8974 14.8974 15.7919 15.7919
15.8671 15.8671 15.9102 15.9102 15.9987 15.9987 16.1518 16.1518
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.4959 ( 11788 PWs) bands (ev):
-42.5718 -42.5718 -42.5307 -42.5307 -42.4117 -42.4117 -42.4103 -42.4103
-42.3917 -42.3917 -42.3903 -42.3903 -19.4213 -19.4213 -19.4164 -19.4164
-19.3761 -19.3761 -19.3538 -19.3538 -19.2314 -19.2314 -19.1302 -19.1302
-18.8245 -18.8245 -18.7471 -18.7471 -18.6711 -18.6711 -18.6182 -18.6182
-18.5824 -18.5824 -18.5096 -18.5096 -18.4355 -18.4355 -18.3760 -18.3760
-18.3557 -18.3557 -18.3326 -18.3326 -18.2097 -18.2097 -18.2006 -18.2006
-7.5449 -7.5449 -7.5430 -7.5430 -7.5373 -7.5373 -7.5352 -7.5352
-6.5167 -6.5167 -6.5161 -6.5161 -6.5079 -6.5079 -6.5035 -6.5035
-6.5017 -6.5017 -6.4997 -6.4997 5.7928 5.7928 6.4279 6.4279
10.1106 10.1106 10.3174 10.3174 11.2386 11.2386 11.3288 11.3288
11.7582 11.7582 12.0266 12.0266 12.2046 12.2046 12.5191 12.5191
12.6797 12.6797 13.1182 13.1182 13.1991 13.1991 13.3528 13.3528
13.4626 13.4626 13.6152 13.6152 13.8830 13.8830 13.9193 13.9193
14.0048 14.0048 14.0862 14.0862 15.4884 15.4884 15.8223 15.8223
15.9236 15.9236 16.0361 16.0361 16.2078 16.2078 16.2858 16.2858
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984
0.5360 0.5360 0.0029 0.0029 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 ( 11800 PWs) bands (ev):
-42.6151 -42.6151 -42.4824 -42.4824 -42.4363 -42.4363 -42.4327 -42.4327
-42.3713 -42.3713 -42.3679 -42.3679 -19.4075 -19.4075 -19.3783 -19.3783
-19.3662 -19.3662 -19.3509 -19.3509 -19.2980 -19.2980 -18.9998 -18.9998
-18.8512 -18.8512 -18.7848 -18.7848 -18.7052 -18.7052 -18.6464 -18.6464
-18.6129 -18.6129 -18.5473 -18.5473 -18.4558 -18.4558 -18.4134 -18.4134
-18.3102 -18.3102 -18.2433 -18.2433 -18.2202 -18.2202 -18.2123 -18.2123
-7.5453 -7.5453 -7.5418 -7.5418 -7.5354 -7.5354 -7.5324 -7.5324
-6.5163 -6.5163 -6.5143 -6.5143 -6.5053 -6.5053 -6.5041 -6.5041
-6.5012 -6.5012 -6.4956 -6.4956 5.5331 5.5331 6.4633 6.4633
9.6850 9.6850 10.1661 10.1661 11.2161 11.2161 11.5186 11.5186
12.0209 12.0209 12.1148 12.1148 12.2169 12.2169 12.3830 12.3830
12.8069 12.8069 13.3410 13.3410 13.3956 13.3956 13.4464 13.4464
13.7471 13.7471 14.2399 14.2399 14.6100 14.6100 14.6161 14.6161
14.6395 14.6395 14.9061 14.9061 14.9981 14.9981 15.0390 15.0390
15.2566 15.2566 15.7272 15.7272 15.7999 15.7999 15.8489 15.8489
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 0.0000 0.0000
k = 0.0000 0.4619 0.2480 ( 11815 PWs) bands (ev):
-42.6025 -42.6025 -42.4952 -42.4952 -42.4301 -42.4301 -42.4266 -42.4266
-42.3776 -42.3776 -42.3741 -42.3741 -19.4077 -19.4077 -19.3949 -19.3949
-19.3632 -19.3632 -19.3201 -19.3201 -19.3111 -19.3111 -19.0396 -19.0396
-18.8568 -18.8568 -18.7380 -18.7380 -18.6817 -18.6817 -18.6650 -18.6650
-18.5994 -18.5994 -18.5180 -18.5180 -18.4690 -18.4690 -18.4078 -18.4078
-18.3208 -18.3208 -18.2707 -18.2707 -18.2289 -18.2289 -18.2106 -18.2106
-7.5449 -7.5449 -7.5420 -7.5420 -7.5350 -7.5350 -7.5326 -7.5326
-6.5156 -6.5156 -6.5136 -6.5136 -6.5066 -6.5066 -6.5026 -6.5026
-6.5015 -6.5015 -6.4961 -6.4961 5.7214 5.7214 6.5346 6.5346
9.6807 9.6807 10.3791 10.3791 10.6922 10.6922 11.4741 11.4741
11.8074 11.8074 11.9864 11.9864 12.1370 12.1370 12.2379 12.2379
13.0482 13.0482 13.2098 13.2098 13.3663 13.3663 13.6228 13.6228
13.7088 13.7088 14.0859 14.0859 14.2124 14.2124 14.3533 14.3533
14.4162 14.4162 14.4852 14.4852 14.9721 14.9721 15.4891 15.4891
15.7288 15.7288 15.8113 15.8113 15.8304 15.8304 16.1741 16.1741
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 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.4959 ( 11808 PWs) bands (ev):
-42.5696 -42.5696 -42.5286 -42.5286 -42.4139 -42.4139 -42.4104 -42.4104
-42.3938 -42.3938 -42.3903 -42.3903 -19.4081 -19.4081 -19.4053 -19.4053
-19.3691 -19.3691 -19.3466 -19.3466 -19.2312 -19.2312 -19.1305 -19.1305
-18.8164 -18.8164 -18.7432 -18.7432 -18.6699 -18.6699 -18.6183 -18.6183
-18.5823 -18.5823 -18.5105 -18.5105 -18.4425 -18.4425 -18.3873 -18.3873
-18.3599 -18.3599 -18.3423 -18.3423 -18.2248 -18.2248 -18.2149 -18.2149
-7.5439 -7.5439 -7.5427 -7.5427 -7.5340 -7.5340 -7.5331 -7.5331
-6.5141 -6.5141 -6.5130 -6.5130 -6.5066 -6.5066 -6.5045 -6.5045
-6.4992 -6.4992 -6.4972 -6.4972 6.1810 6.1810 6.5453 6.5453
9.5785 9.5785 9.9252 9.9252 11.0060 11.0060 11.3621 11.3621
11.5990 11.5990 11.7715 11.7715 11.8762 11.8762 12.2106 12.2106
12.9940 12.9940 13.2440 13.2440 13.3120 13.3120 13.3864 13.3864
13.6442 13.6442 13.8647 13.8647 14.0546 14.0546 14.0947 14.0947
14.1059 14.1059 14.2177 14.2177 15.3704 15.3704 15.6447 15.6447
15.7909 15.7909 15.9801 15.9801 16.2473 16.2473 16.3443 16.3443
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0289 0.0289 0.0016 0.0016
0.0007 0.0007 0.0000 0.0000 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 ( 11788 PWs) bands (ev):
-42.6155 -42.6155 -42.4828 -42.4828 -42.4354 -42.4354 -42.4332 -42.4332
-42.3704 -42.3704 -42.3683 -42.3683 -19.4106 -19.4106 -19.3789 -19.3789
-19.3666 -19.3666 -19.3525 -19.3525 -19.3001 -19.3001 -18.9994 -18.9994
-18.8528 -18.8528 -18.7861 -18.7861 -18.7053 -18.7053 -18.6470 -18.6470
-18.6128 -18.6128 -18.5454 -18.5454 -18.4555 -18.4555 -18.4105 -18.4105
-18.3091 -18.3091 -18.2371 -18.2371 -18.2230 -18.2230 -18.2089 -18.2089
-7.5456 -7.5456 -7.5418 -7.5418 -7.5365 -7.5365 -7.5323 -7.5323
-6.5163 -6.5163 -6.5145 -6.5145 -6.5067 -6.5067 -6.5051 -6.5051
-6.5001 -6.5001 -6.4963 -6.4963 5.3781 5.3781 6.6166 6.6166
9.5228 9.5228 10.4525 10.4525 11.3907 11.3907 11.5509 11.5509
11.8738 11.8738 12.1693 12.1693 12.2820 12.2820 12.3150 12.3150
12.9217 12.9217 13.0886 13.0886 13.2614 13.2614 13.3860 13.3860
13.6421 13.6421 14.4456 14.4456 14.5218 14.5218 14.5404 14.5404
14.6618 14.6618 14.6791 14.6791 14.7948 14.7948 15.1105 15.1105
15.4783 15.4783 15.6756 15.6756 15.8524 15.8524 16.0430 16.0430
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 0.0000 0.0000
k = 0.2000 0.3464 0.2480 ( 11798 PWs) bands (ev):
-42.6030 -42.6030 -42.4956 -42.4956 -42.4293 -42.4293 -42.4270 -42.4270
-42.3767 -42.3767 -42.3745 -42.3745 -19.4108 -19.4108 -19.3955 -19.3955
-19.3650 -19.3650 -19.3203 -19.3203 -19.3132 -19.3132 -19.0394 -19.0394
-18.8586 -18.8586 -18.7385 -18.7385 -18.6821 -18.6821 -18.6655 -18.6655
-18.5994 -18.5994 -18.5162 -18.5162 -18.4687 -18.4687 -18.4051 -18.4051
-18.3197 -18.3197 -18.2671 -18.2671 -18.2286 -18.2286 -18.2076 -18.2076
-7.5451 -7.5451 -7.5420 -7.5420 -7.5360 -7.5360 -7.5326 -7.5326
-6.5156 -6.5156 -6.5140 -6.5140 -6.5078 -6.5078 -6.5035 -6.5035
-6.5003 -6.5003 -6.4970 -6.4970 5.5791 5.5791 6.6424 6.6424
9.7734 9.7734 10.1735 10.1735 11.0283 11.0283 11.6674 11.6674
11.7333 11.7333 11.9476 11.9476 12.0759 12.0759 12.2639 12.2639
12.9095 12.9095 13.1771 13.1771 13.3808 13.3808 13.5818 13.5818
13.6486 13.6486 14.0362 14.0362 14.2368 14.2368 14.3740 14.3740
14.4198 14.4198 14.4535 14.4535 14.8393 14.8393 15.5529 15.5529
15.6650 15.6650 15.8679 15.8679 15.9891 15.9891 16.0720 16.0720
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 0.1036 0.1036 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.4959 ( 11813 PWs) bands (ev):
-42.5700 -42.5700 -42.5290 -42.5290 -42.4131 -42.4131 -42.4109 -42.4109
-42.3929 -42.3929 -42.3907 -42.3907 -19.4117 -19.4117 -19.4050 -19.4050
-19.3713 -19.3713 -19.3484 -19.3484 -19.2314 -19.2314 -19.1304 -19.1304
-18.8182 -18.8182 -18.7438 -18.7438 -18.6705 -18.6705 -18.6179 -18.6179
-18.5824 -18.5824 -18.5102 -18.5102 -18.4410 -18.4410 -18.3855 -18.3855
-18.3592 -18.3592 -18.3386 -18.3386 -18.2240 -18.2240 -18.2111 -18.2111
-7.5441 -7.5441 -7.5427 -7.5427 -7.5348 -7.5348 -7.5334 -7.5334
-6.5144 -6.5144 -6.5134 -6.5134 -6.5074 -6.5074 -6.5041 -6.5041
-6.4996 -6.4996 -6.4978 -6.4978 6.0812 6.0812 6.5390 6.5390
9.8114 9.8114 10.0301 10.0301 10.6950 10.6950 11.4162 11.4162
11.5263 11.5263 11.6795 11.6795 12.2612 12.2612 12.4542 12.4542
12.8401 12.8401 13.1685 13.1685 13.3353 13.3353 13.3425 13.3425
13.6933 13.6933 13.8103 13.8103 13.9008 13.9008 14.0513 14.0513
14.1654 14.1654 14.2316 14.2316 15.1668 15.1668 15.5799 15.5799
15.9405 15.9405 16.2006 16.2006 16.2617 16.2617 16.3471 16.3471
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0366 0.0366
0.0000 0.0000 0.0000 0.0000 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 ( 11814 PWs) bands (ev):
-42.6144 -42.6144 -42.4818 -42.4818 -42.4361 -42.4361 -42.4339 -42.4339
-42.3709 -42.3709 -42.3688 -42.3688 -19.4025 -19.4025 -19.3731 -19.3731
-19.3658 -19.3658 -19.3508 -19.3508 -19.2959 -19.2959 -19.0007 -19.0007
-18.8487 -18.8487 -18.7827 -18.7827 -18.7049 -18.7049 -18.6475 -18.6475
-18.6127 -18.6127 -18.5497 -18.5497 -18.4560 -18.4560 -18.4157 -18.4157
-18.3117 -18.3117 -18.2454 -18.2454 -18.2285 -18.2285 -18.2145 -18.2145
-7.5441 -7.5441 -7.5422 -7.5422 -7.5347 -7.5347 -7.5319 -7.5319
-6.5159 -6.5159 -6.5137 -6.5137 -6.5056 -6.5056 -6.5010 -6.5010
-6.5004 -6.5004 -6.4968 -6.4968 5.8498 5.8498 6.2420 6.2420
9.0792 9.0792 10.6986 10.6986 11.2366 11.2366 11.7416 11.7416
11.8376 11.8376 11.8758 11.8758 12.1291 12.1291 12.1829 12.1829
13.0689 13.0689 13.3623 13.3623 13.5852 13.5852 13.6796 13.6796
13.9516 13.9516 14.1907 14.1907 14.5159 14.5159 14.5670 14.5670
14.5903 14.5903 14.6847 14.6847 14.8753 14.8753 15.0110 15.0110
15.0549 15.0549 15.7146 15.7146 15.8634 15.8634 16.0062 16.0062
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
0.9830 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.2480 ( 11824 PWs) bands (ev):
-42.6018 -42.6018 -42.4946 -42.4946 -42.4299 -42.4299 -42.4277 -42.4277
-42.3772 -42.3772 -42.3750 -42.3750 -19.4039 -19.4039 -19.3889 -19.3889
-19.3626 -19.3626 -19.3191 -19.3191 -19.3101 -19.3101 -19.0402 -19.0402
-18.8541 -18.8541 -18.7366 -18.7366 -18.6818 -18.6818 -18.6652 -18.6652
-18.5992 -18.5992 -18.5201 -18.5201 -18.4694 -18.4694 -18.4105 -18.4105
-18.3222 -18.3222 -18.2703 -18.2703 -18.2389 -18.2389 -18.2135 -18.2135
-7.5439 -7.5439 -7.5423 -7.5423 -7.5342 -7.5342 -7.5320 -7.5320
-6.5149 -6.5149 -6.5130 -6.5130 -6.5060 -6.5060 -6.5025 -6.5025
-6.4997 -6.4997 -6.4967 -6.4967 6.0092 6.0092 6.3581 6.3581
9.3488 9.3488 10.3859 10.3859 10.6722 10.6722 11.5632 11.5632
11.8281 11.8281 11.9254 11.9254 12.0160 12.0160 12.2341 12.2341
13.0964 13.0964 13.3545 13.3545 13.5529 13.5529 13.7371 13.7371
13.8519 13.8519 14.0347 14.0347 14.1901 14.1901 14.2646 14.2646
14.3058 14.3058 14.6638 14.6638 14.7893 14.7893 15.2760 15.2760
15.6751 15.6751 15.7108 15.7108 15.9409 15.9409 16.1920 16.1920
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 0.1140 0.1140 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.4959 ( 11846 PWs) bands (ev):
-42.5689 -42.5689 -42.5280 -42.5280 -42.4137 -42.4137 -42.4116 -42.4116
-42.3933 -42.3933 -42.3912 -42.3912 -19.4068 -19.4068 -19.3964 -19.3964
-19.3685 -19.3685 -19.3450 -19.3450 -19.2316 -19.2316 -19.1305 -19.1305
-18.8143 -18.8143 -18.7417 -18.7417 -18.6703 -18.6703 -18.6173 -18.6173
-18.5825 -18.5825 -18.5107 -18.5107 -18.4444 -18.4444 -18.3921 -18.3921
-18.3617 -18.3617 -18.3408 -18.3408 -18.2346 -18.2346 -18.2169 -18.2169
-7.5436 -7.5436 -7.5424 -7.5424 -7.5334 -7.5334 -7.5322 -7.5322
-6.5128 -6.5128 -6.5118 -6.5118 -6.5073 -6.5073 -6.5040 -6.5040
-6.4986 -6.4986 -6.4968 -6.4968 6.3680 6.3680 6.5314 6.5314
9.6344 9.6344 9.8522 9.8522 10.3358 10.3358 11.2134 11.2134
11.5828 11.5828 11.6968 11.6968 12.1500 12.1500 12.4544 12.4544
13.0502 13.0502 13.0614 13.0614 13.4918 13.4918 13.5070 13.5070
13.7822 13.7822 13.7952 13.7952 13.9208 13.9208 14.0015 14.0015
14.3826 14.3826 14.4735 14.4735 14.9006 14.9006 15.2573 15.2573
15.9705 15.9705 16.1953 16.1953 16.3375 16.3375 16.3520 16.3520
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.5954 0.5954
0.0000 0.0000 0.0000 0.0000 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 14.0068 ev
! total energy = -1018.17757474 Ry
Harris-Foulkes estimate = -1018.17757474 Ry
estimated scf accuracy < 7.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -337.17447850 Ry
hartree contribution = 216.42275772 Ry
xc contribution = -182.79249754 Ry
ewald contribution = -714.63285422 Ry
smearing contrib. (-TS) = -0.00050221 Ry
convergence has been achieved in 9 iterations
Writing output data file Ti3Sn.save
init_run : 2.57s CPU 3.00s WALL ( 1 calls)
electrons : 113.11s CPU 114.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.32s CPU 2.70s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 102.61s CPU 103.40s WALL ( 9 calls)
sum_band : 9.52s CPU 9.61s WALL ( 9 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
v_h : 0.01s CPU 0.00s WALL ( 10 calls)
v_xc : 0.05s CPU 0.05s WALL ( 10 calls)
newd : 0.98s CPU 1.00s WALL ( 10 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.25s WALL ( 285 calls)
cegterg : 98.80s CPU 99.54s WALL ( 135 calls)
Called by sum_band:
sum_band:bec : 0.34s CPU 0.37s WALL ( 135 calls)
addusdens : 0.32s CPU 0.34s WALL ( 9 calls)
Called by *egterg:
h_psi : 57.31s CPU 57.87s WALL ( 802 calls)
s_psi : 3.61s CPU 3.57s WALL ( 802 calls)
g_psi : 0.16s CPU 0.16s WALL ( 652 calls)
cdiaghg : 24.68s CPU 25.05s WALL ( 787 calls)
cegterg:over : 5.29s CPU 5.30s WALL ( 652 calls)
cegterg:upda : 5.04s CPU 4.99s WALL ( 652 calls)
cegterg:last : 1.83s CPU 1.83s WALL ( 153 calls)
cdiaghg:chol : 1.59s CPU 1.58s WALL ( 787 calls)
cdiaghg:inve : 1.19s CPU 1.20s WALL ( 787 calls)
cdiaghg:para : 2.04s CPU 2.17s WALL ( 1574 calls)
Called by h_psi:
h_psi:vloc : 47.45s CPU 47.84s WALL ( 802 calls)
h_psi:vnl : 9.68s CPU 9.80s WALL ( 802 calls)
add_vuspsi : 5.14s CPU 5.21s WALL ( 802 calls)
General routines
calbec : 5.93s CPU 5.92s WALL ( 937 calls)
fft : 0.05s CPU 0.07s WALL ( 186 calls)
fftw : 51.51s CPU 52.01s WALL ( 249732 calls)
Parallel routines
fft_scatter : 16.66s CPU 16.79s WALL ( 249918 calls)
PWSCF : 1m59.81s CPU 2m 3.37s WALL
This run was terminated on: 21:17:43 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=