Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:11
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 22 3407 3407 480
Max 82 82 23 3410 3410 484
Sum 5851 5851 1585 245361 245361 34725
bravais-lattice index = 14
lattice parameter (alat) = 16.2777 a.u.
unit-cell volume = 2537.5875 (a.u.)^3
number of atoms/cell = 18
number of atomic types = 3
number of electrons = 104.00
number of Kohn-Sham states= 124
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)= 16.277722 celldm(2)= 1.000000 celldm(3)= 0.679375
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 0.679375 )
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 1.471941 )
PseudoPot. # 1 for Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
PseudoPot. # 2 for Zr read from file:
/users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF
MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1225 points, 4 beta functions with:
l(1) = 1
l(2) = 1
l(3) = 2
l(4) = 2
PseudoPot. # 3 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
Pseudo is Ultrasoft + core correction, Zval = 5.0
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
atomic species valence mass pseudopotential
Co 17.00 58.93320 Co( 1.00)
Zr 4.00 91.22400 Zr( 1.00)
Sb 5.00 121.76000 Sb( 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 ) ( -0.3396875 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3396875 )
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 ) ( -0.3396875 )
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 ) ( -0.3396875 )
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 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3396875 )
isym = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3396875 )
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 ) ( 0.3396875 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3396875 )
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 ) ( 0.3396875 )
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 ) ( 0.3396875 )
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 )
( 1 0 0 )
( 0 0 1 )
cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3396875 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.3396875 )
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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3679853), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.7359706), wk = 0.0277778
k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667
k( 5) = ( 0.0000000 0.3849002 0.3679853), wk = 0.3333333
k( 6) = ( 0.0000000 0.3849002 -0.7359706), wk = 0.1666667
k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556
k( 8) = ( 0.3333333 0.5773503 0.3679853), wk = 0.1111111
k( 9) = ( 0.3333333 0.5773503 -0.7359706), wk = 0.0555556
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667
k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333
k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667
k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111
k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556
Dense grid: 245361 G-vectors FFT dimensions: ( 96, 96, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.65 Mb ( 872, 124)
NL pseudopotentials 2.87 Mb ( 436, 432)
Each V/rho on FFT grid 0.14 Mb ( 9216)
Each G-vector array 0.03 Mb ( 3410)
G-vector shells 0.01 Mb ( 1623)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.60 Mb ( 872, 496)
Each subspace H/S matrix 0.10 Mb ( 82, 82)
Each <psi_i|beta_j> matrix 1.63 Mb ( 432, 2, 124)
Arrays for rho mixing 1.12 Mb ( 9216, 8)
Initial potential from superposition of free atoms
starting charge 103.97427, renormalised to 104.00000
Starting wfc are 268 randomized atomic wfcs
total cpu time spent up to now is 7.5 secs
per-process dynamical memory: 82.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
total cpu time spent up to now is 17.5 secs
total energy = -779.47381435 Ry
Harris-Foulkes estimate = -780.64808516 Ry
estimated scf accuracy < 1.49022820 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 7.7
total cpu time spent up to now is 34.0 secs
total energy = -775.80584594 Ry
Harris-Foulkes estimate = -788.32076121 Ry
estimated scf accuracy < 117.48225461 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 13.1
total cpu time spent up to now is 59.7 secs
total energy = -779.93368398 Ry
Harris-Foulkes estimate = -780.61806434 Ry
estimated scf accuracy < 4.41330571 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-03, avg # of iterations = 3.6
total cpu time spent up to now is 68.9 secs
total energy = -780.19083092 Ry
Harris-Foulkes estimate = -780.40169564 Ry
estimated scf accuracy < 0.94582644 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.09E-04, avg # of iterations = 2.0
total cpu time spent up to now is 76.4 secs
total energy = -780.29496063 Ry
Harris-Foulkes estimate = -780.32409576 Ry
estimated scf accuracy < 0.11405555 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-04, avg # of iterations = 5.4
total cpu time spent up to now is 88.1 secs
total energy = -780.32240681 Ry
Harris-Foulkes estimate = -780.32711801 Ry
estimated scf accuracy < 0.01898467 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 9.4
total cpu time spent up to now is 101.0 secs
total energy = -780.32419226 Ry
Harris-Foulkes estimate = -780.32545643 Ry
estimated scf accuracy < 0.00406418 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.91E-06, avg # of iterations = 10.3
total cpu time spent up to now is 117.8 secs
total energy = -780.32517619 Ry
Harris-Foulkes estimate = -780.32592935 Ry
estimated scf accuracy < 0.00328702 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-06, avg # of iterations = 1.3
total cpu time spent up to now is 125.0 secs
total energy = -780.32531596 Ry
Harris-Foulkes estimate = -780.32541354 Ry
estimated scf accuracy < 0.00044429 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-07, avg # of iterations = 5.4
total cpu time spent up to now is 138.1 secs
total energy = -780.32552723 Ry
Harris-Foulkes estimate = -780.32556045 Ry
estimated scf accuracy < 0.00021889 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.10E-07, avg # of iterations = 1.1
total cpu time spent up to now is 145.0 secs
total energy = -780.32550413 Ry
Harris-Foulkes estimate = -780.32553343 Ry
estimated scf accuracy < 0.00010573 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 4.1
total cpu time spent up to now is 154.8 secs
total energy = -780.32552782 Ry
Harris-Foulkes estimate = -780.32552889 Ry
estimated scf accuracy < 0.00000766 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.37E-09, avg # of iterations = 4.1
total cpu time spent up to now is 164.8 secs
total energy = -780.32552866 Ry
Harris-Foulkes estimate = -780.32552968 Ry
estimated scf accuracy < 0.00000477 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.59E-09, avg # of iterations = 3.1
total cpu time spent up to now is 172.4 secs
total energy = -780.32552878 Ry
Harris-Foulkes estimate = -780.32552896 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 4.8
total cpu time spent up to now is 183.0 secs
total energy = -780.32552907 Ry
Harris-Foulkes estimate = -780.32552908 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-11, avg # of iterations = 7.9
total cpu time spent up to now is 198.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 30553 PWs) bands (ev):
-81.1897 -81.1897 -81.1879 -81.1879 -46.8757 -46.8757 -46.8666 -46.8666
-45.1676 -45.1676 -45.1460 -45.1460 -45.1164 -45.1164 -45.1138 -45.1138
-1.4715 -1.4715 -0.5169 -0.5169 -0.5107 -0.5107 0.6931 0.6931
0.6984 0.6984 0.9294 0.9294 4.2551 4.2551 4.6922 4.6922
5.3646 5.3646 5.4799 5.4799 5.5118 5.5118 5.5445 5.5445
5.6724 5.6724 5.9239 5.9239 6.0018 6.0018 6.2099 6.2099
6.4196 6.4196 6.9736 6.9736 7.0021 7.0021 7.2336 7.2336
7.5424 7.5424 7.7696 7.7696 7.8230 7.8230 7.9767 7.9767
8.0048 8.0048 8.2478 8.2478 8.2610 8.2610 8.2922 8.2922
8.2971 8.2971 8.3595 8.3595 8.4073 8.4073 8.6809 8.6809
8.6969 8.6969 8.9739 8.9739 9.0236 9.0236 9.4106 9.4106
9.4173 9.4173 9.5597 9.5597 9.6447 9.6447 9.6537 9.6537
9.8587 9.8587 9.8769 9.8769 9.9039 9.9039 9.9191 9.9191
9.9477 9.9477 9.9495 9.9495 10.0228 10.0228 10.1966 10.1966
10.2557 10.2557 10.7328 10.7328 11.8208 11.8208 11.9463 11.9463
11.9494 11.9495 11.9745 11.9747
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
0.9999 0.9999 0.9999 0.9999 0.9812 0.9812 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
k = 0.0000 0.0000 0.3680 ( 30685 PWs) bands (ev):
-81.1901 -81.1901 -81.1885 -81.1885 -46.8744 -46.8744 -46.8681 -46.8681
-45.1645 -45.1645 -45.1493 -45.1493 -45.1162 -45.1162 -45.1143 -45.1143
-1.2111 -1.2111 -0.3379 -0.3379 -0.3327 -0.3327 0.4220 0.4220
0.5444 0.5444 0.5476 0.5476 4.5786 4.5786 4.8225 4.8225
4.8750 4.8750 5.2418 5.2418 5.6145 5.6145 5.7939 5.7939
5.7949 5.7949 6.2974 6.2974 6.4825 6.4825 6.4826 6.4826
6.5188 6.5188 6.6690 6.6690 7.0624 7.0624 7.1941 7.1941
7.2959 7.2959 7.3684 7.3684 7.5793 7.5793 7.5868 7.5868
7.8776 7.8776 8.1321 8.1321 8.3993 8.3993 8.4156 8.4156
8.4422 8.4422 8.4757 8.4757 8.7278 8.7278 8.7379 8.7379
8.8655 8.8655 9.0638 9.0638 9.1974 9.1974 9.2085 9.2085
9.3418 9.3418 9.4425 9.4425 9.5286 9.5286 9.5603 9.5603
9.6815 9.6815 9.6890 9.6890 9.8269 9.8269 9.9983 9.9983
10.0362 10.0362 10.1956 10.1956 10.2670 10.2670 10.7976 10.7976
10.8424 10.8424 11.0098 11.0098 11.6223 11.6223 11.6236 11.6237
11.6891 11.6892 11.8326 11.8344
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 0.9968 0.9968
0.9511 0.9511 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
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 0.0000-0.7360 ( 30704 PWs) bands (ev):
-81.1893 -81.1893 -81.1893 -81.1893 -46.8712 -46.8712 -46.8712 -46.8712
-45.1570 -45.1570 -45.1570 -45.1570 -45.1153 -45.1153 -45.1153 -45.1153
-0.4978 -0.4978 -0.4978 -0.4978 0.1112 0.1112 0.1112 0.1112
0.1130 0.1130 0.1130 0.1130 5.0390 5.0390 5.0390 5.0390
5.1130 5.1130 5.1130 5.1130 5.4477 5.4477 5.4477 5.4477
6.2841 6.2841 6.2841 6.2841 6.4639 6.4639 6.4639 6.4639
6.6358 6.6358 6.6358 6.6358 6.7497 6.7497 6.7497 6.7497
7.4838 7.4838 7.4838 7.4838 7.5197 7.5197 7.5197 7.5197
7.8594 7.8594 7.8594 7.8594 8.6239 8.6239 8.6239 8.6239
8.6252 8.6252 8.6252 8.6252 8.8106 8.8106 8.8106 8.8106
8.8199 8.8199 8.8199 8.8199 8.9299 8.9299 8.9299 8.9299
9.4208 9.4208 9.4208 9.4208 9.4656 9.4656 9.4656 9.4656
9.9741 9.9741 9.9741 9.9741 10.3227 10.3227 10.3227 10.3227
10.3954 10.3954 10.3954 10.3954 10.5395 10.5395 10.5395 10.5395
11.5275 11.5275 11.5275 11.5275 11.5372 11.5372 11.5372 11.5373
11.7283 11.7284 11.7285 11.7287
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
0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3849-0.0000 ( 30666 PWs) bands (ev):
-81.1903 -81.1903 -81.1882 -81.1882 -46.8758 -46.8758 -46.8668 -46.8668
-45.1676 -45.1676 -45.1462 -45.1462 -45.1166 -45.1166 -45.1139 -45.1139
-1.2703 -1.2703 -0.7469 -0.7469 -0.5574 -0.5574 0.6142 0.6142
0.7447 0.7447 0.9441 0.9441 4.4980 4.4980 4.8165 4.8165
4.9789 4.9789 5.3217 5.3217 5.5315 5.5315 5.6364 5.6364
5.9881 5.9881 6.1667 6.1667 6.2247 6.2247 6.3575 6.3575
6.4294 6.4294 6.5775 6.5775 6.9954 6.9954 7.1696 7.1696
7.2189 7.2189 7.3370 7.3370 7.6438 7.6438 8.0483 8.0483
8.1691 8.1691 8.2218 8.2218 8.2992 8.2992 8.3343 8.3343
8.4364 8.4364 8.6020 8.6020 8.6472 8.6472 8.6922 8.6922
8.8547 8.8547 8.8677 8.8677 8.8933 8.8933 8.9645 8.9645
9.2395 9.2395 9.2992 9.2992 9.4103 9.4103 9.4643 9.4643
9.6571 9.6571 9.7595 9.7595 9.9284 9.9284 9.9304 9.9304
10.0093 10.0093 10.3997 10.3997 10.6298 10.6298 10.7085 10.7085
10.8295 10.8295 11.0476 11.0476 11.4511 11.4511 11.4783 11.4783
11.6497 11.6497 11.6903 11.6903
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
0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3849 0.3680 ( 30658 PWs) bands (ev):
-81.1900 -81.1900 -81.1884 -81.1884 -46.8744 -46.8744 -46.8680 -46.8680
-45.1645 -45.1645 -45.1493 -45.1493 -45.1162 -45.1162 -45.1143 -45.1143
-1.0217 -1.0217 -0.5430 -0.5430 -0.3814 -0.3814 0.4786 0.4786
0.4847 0.4847 0.5529 0.5529 4.5056 4.5056 4.8013 4.8013
4.8357 4.8357 5.0727 5.0727 5.6809 5.6809 5.9672 5.9672
6.1279 6.1279 6.2736 6.2736 6.4365 6.4365 6.5065 6.5065
6.6331 6.6331 6.7501 6.7501 6.8838 6.8838 7.1599 7.1599
7.3801 7.3801 7.4344 7.4344 7.5699 7.5699 7.7938 7.7938
7.8116 7.8116 8.0143 8.0143 8.3381 8.3381 8.4626 8.4626
8.5152 8.5152 8.6635 8.6635 8.7409 8.7409 8.7458 8.7458
8.9354 8.9354 9.0466 9.0466 9.1387 9.1387 9.2000 9.2000
9.2370 9.2370 9.3126 9.3126 9.4082 9.4082 9.4848 9.4848
9.6276 9.6276 9.7665 9.7665 9.8696 9.8696 9.9536 9.9536
10.0603 10.0603 10.1775 10.1775 10.6638 10.6638 10.7760 10.7760
10.8153 10.8153 10.9606 10.9606 11.0861 11.0861 11.3841 11.3841
11.4482 11.4482 11.5647 11.5647
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 0.9999 0.9999
0.7682 0.7682 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000
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 0.3849-0.7360 ( 30682 PWs) bands (ev):
-81.1893 -81.1893 -81.1893 -81.1893 -46.8712 -46.8712 -46.8712 -46.8712
-45.1569 -45.1569 -45.1569 -45.1569 -45.1152 -45.1152 -45.1152 -45.1152
-0.3490 -0.3490 -0.3490 -0.3490 -0.0214 -0.0214 -0.0213 -0.0213
0.0698 0.0698 0.0698 0.0698 4.8135 4.8135 4.8240 4.8240
4.9512 4.9512 4.9693 4.9693 5.7251 5.7251 5.7435 5.7435
6.0840 6.0840 6.0870 6.0870 6.4880 6.4880 6.5047 6.5047
6.6459 6.6459 6.6863 6.6863 7.2554 7.2554 7.2830 7.2830
7.5454 7.5454 7.5712 7.5712 7.6336 7.6336 7.6485 7.6485
8.0246 8.0246 8.0282 8.0282 8.5673 8.5673 8.5914 8.5914
8.6771 8.6771 8.6941 8.6941 8.7171 8.7171 8.7374 8.7374
8.8268 8.8268 8.8344 8.8344 9.0060 9.0060 9.0134 9.0134
9.2508 9.2508 9.2752 9.2752 9.4936 9.4936 9.5094 9.5094
10.0479 10.0479 10.0749 10.0749 10.1079 10.1079 10.1149 10.1149
10.3421 10.3421 10.3633 10.3633 10.6179 10.6179 10.6262 10.6262
10.8267 10.8267 10.8375 10.8375 11.1375 11.1375 11.1475 11.1475
11.1951 11.1951 11.2066 11.2066
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
0.8918 0.8918 0.5310 0.5310 0.0906 0.0906 0.0566 0.0566
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.5774-0.0000 ( 30645 PWs) bands (ev):
-81.1903 -81.1903 -81.1881 -81.1881 -46.8757 -46.8757 -46.8667 -46.8667
-45.1676 -45.1676 -45.1462 -45.1462 -45.1166 -45.1166 -45.1138 -45.1138
-0.9976 -0.9976 -0.9945 -0.9945 -0.6205 -0.6205 0.5308 0.5308
0.8810 0.8810 0.8822 0.8822 4.8016 4.8016 5.0265 5.0265
5.0542 5.0542 5.1013 5.1013 5.1245 5.1245 5.6609 5.6609
5.8946 5.8946 6.0881 6.0881 6.2002 6.2002 6.4230 6.4230
6.7486 6.7486 6.7683 6.7683 6.8395 6.8395 6.9548 6.9548
7.1497 7.1497 7.5819 7.5819 7.6189 7.6189 8.0639 8.0639
8.1010 8.1010 8.3319 8.3319 8.3553 8.3553 8.4174 8.4174
8.5197 8.5197 8.5405 8.5405 8.6285 8.6285 8.6632 8.6632
8.7240 8.7240 8.7429 8.7429 9.0008 9.0008 9.0175 9.0175
9.0188 9.0188 9.1577 9.1577 9.2920 9.2920 9.4565 9.4565
9.4883 9.4883 9.8352 9.8352 9.8439 9.8439 9.9292 9.9292
10.5434 10.5434 10.5440 10.5440 10.6962 10.6962 10.8309 10.8309
10.8903 10.8903 11.2440 11.2440 11.2560 11.2560 11.2883 11.2883
11.4854 11.4854 11.6538 11.6538
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.5774 0.3680 ( 30657 PWs) bands (ev):
-81.1898 -81.1898 -81.1886 -81.1886 -46.8745 -46.8745 -46.8680 -46.8680
-45.1645 -45.1645 -45.1493 -45.1493 -45.1162 -45.1162 -45.1143 -45.1143
-0.7682 -0.7682 -0.7653 -0.7653 -0.4425 -0.4425 0.4026 0.4026
0.5552 0.5552 0.5564 0.5564 4.4678 4.4678 4.8726 4.8726
4.8912 4.8912 5.2528 5.2528 5.2755 5.2755 5.6338 5.6338
6.3265 6.3265 6.4159 6.4159 6.4931 6.4931 6.5956 6.5956
6.7475 6.7475 6.7644 6.7644 7.0052 7.0052 7.2657 7.2657
7.2770 7.2770 7.5384 7.5384 7.5591 7.5591 7.5872 7.5872
7.9537 7.9537 8.2700 8.2700 8.3485 8.3485 8.3746 8.3746
8.5191 8.5191 8.5435 8.5435 8.7965 8.7965 8.8003 8.8003
8.8442 8.8442 8.8888 8.8888 9.0341 9.0341 9.0924 9.0924
9.2384 9.2384 9.4649 9.4649 9.4661 9.4661 9.4792 9.4792
9.7413 9.7413 9.7752 9.7752 9.7908 9.7908 9.7973 9.7973
10.2018 10.2018 10.2135 10.2135 10.7084 10.7084 10.7093 10.7093
10.7692 10.7692 10.8358 10.8358 10.9165 10.9165 11.4461 11.4461
11.4528 11.4528 11.5218 11.5218
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
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
k = 0.3333 0.5774-0.7360 ( 30684 PWs) bands (ev):
-81.1893 -81.1893 -81.1893 -81.1893 -46.8712 -46.8712 -46.8712 -46.8712
-45.1570 -45.1570 -45.1570 -45.1570 -45.1152 -45.1152 -45.1152 -45.1152
-0.1573 -0.1573 -0.1573 -0.1573 -0.1553 -0.1553 -0.1553 -0.1553
-0.0032 -0.0032 -0.0032 -0.0032 4.7655 4.7655 4.7655 4.7655
5.1686 5.1686 5.1686 5.1686 5.2092 5.2092 5.2092 5.2092
6.4579 6.4579 6.4579 6.4579 6.4634 6.4634 6.4634 6.4634
6.7474 6.7474 6.7474 6.7474 7.5304 7.5304 7.5304 7.5304
7.5594 7.5594 7.5594 7.5594 7.6227 7.6227 7.6227 7.6227
8.0640 8.0640 8.0640 8.0640 8.5994 8.5994 8.5994 8.5994
8.6289 8.6289 8.6289 8.6289 8.7820 8.7820 8.7820 8.7820
8.7988 8.7988 8.7988 8.7988 9.0751 9.0751 9.0751 9.0751
9.2582 9.2582 9.2582 9.2582 9.7097 9.7097 9.7097 9.7097
9.7465 9.7465 9.7465 9.7465 10.1067 10.1067 10.1067 10.1067
10.1230 10.1230 10.1230 10.1230 10.4662 10.4662 10.4662 10.4662
11.0148 11.0148 11.0148 11.0148 11.0457 11.0457 11.0457 11.0457
11.0498 11.0498 11.0498 11.0498
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 0.0984 0.0984 0.0984 0.0984
0.0318 0.0318 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000
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 10.0766 ev
! total energy = -780.32552910 Ry
Harris-Foulkes estimate = -780.32552911 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -568.66727543 Ry
hartree contribution = 341.98339462 Ry
xc contribution = -197.44870802 Ry
ewald contribution = -356.19190935 Ry
smearing contrib. (-TS) = -0.00103091 Ry
convergence has been achieved in 16 iterations
Writing output data file Zr5CoSb3.save
init_run : 5.90s CPU 6.06s WALL ( 1 calls)
electrons : 189.96s CPU 191.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.45s CPU 5.52s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 169.17s CPU 170.17s WALL ( 16 calls)
sum_band : 18.54s CPU 18.69s WALL ( 16 calls)
v_of_rho : 0.16s CPU 0.16s WALL ( 17 calls)
v_h : 0.02s CPU 0.01s WALL ( 17 calls)
v_xc : 0.15s CPU 0.15s WALL ( 17 calls)
newd : 1.95s CPU 1.98s WALL ( 17 calls)
mix_rho : 0.15s CPU 0.14s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.60s CPU 0.56s WALL ( 297 calls)
cegterg : 162.63s CPU 163.54s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 1.12s CPU 1.11s WALL ( 144 calls)
addusdens : 0.80s CPU 0.82s WALL ( 16 calls)
Called by *egterg:
h_psi : 100.98s CPU 101.92s WALL ( 927 calls)
s_psi : 8.57s CPU 8.58s WALL ( 927 calls)
g_psi : 0.26s CPU 0.21s WALL ( 774 calls)
cdiaghg : 32.78s CPU 32.89s WALL ( 918 calls)
cegterg:over : 9.00s CPU 8.99s WALL ( 774 calls)
cegterg:upda : 7.93s CPU 7.93s WALL ( 774 calls)
cegterg:last : 3.55s CPU 3.51s WALL ( 177 calls)
cdiaghg:chol : 1.41s CPU 1.47s WALL ( 918 calls)
cdiaghg:inve : 1.12s CPU 1.12s WALL ( 918 calls)
cdiaghg:para : 2.34s CPU 2.40s WALL ( 1836 calls)
Called by h_psi:
h_psi:vloc : 81.75s CPU 82.64s WALL ( 927 calls)
h_psi:vnl : 18.82s CPU 18.80s WALL ( 927 calls)
add_vuspsi : 9.40s CPU 9.36s WALL ( 927 calls)
General routines
calbec : 12.18s CPU 12.20s WALL ( 1071 calls)
fft : 0.26s CPU 0.26s WALL ( 319 calls)
fftw : 91.03s CPU 91.92s WALL ( 269820 calls)
Parallel routines
fft_scatter : 46.59s CPU 47.39s WALL ( 270139 calls)
PWSCF : 3m22.82s CPU 3m26.15s WALL
This run was terminated on: 12:11:37 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=