Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20:14:10
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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 177 133 35 10361 6778 945
Max 178 134 36 10366 6810 952
Sum 6391 4819 1285 373065 244509 34155
bravais-lattice index = 14
lattice parameter (alat) = 14.7966 a.u.
unit-cell volume = 2529.6205 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 88.00
number of Kohn-Sham states= 106
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 424.0000 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)= 14.796554 celldm(2)= 1.000000 celldm(3)= 0.901660
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 0.901660 )
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 1.109065 )
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 Au read from file:
/users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd
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 1279 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 Cs read from file:
/users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF
MD5 check sum: b26d75608c6aa7e713949ad9f7a49707
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2414 points, 14 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
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Au 11.00 196.96660 Au( 1.00)
Cs 9.00 132.90550 Cs( 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 ) ( -0.4508301 )
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 ) ( 0.4508301 )
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 ) ( -0.4508301 )
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 ) ( -0.4508301 )
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 ) ( 0.4508301 )
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 ) ( 0.4508301 )
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 ) ( 0.4508301 )
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 ) ( -0.4508301 )
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 ) ( 0.4508301 )
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 ) ( 0.4508301 )
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 ) ( -0.4508301 )
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 ) ( -0.4508301 )
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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2772663), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5545326), wk = 0.0156250
k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2886751 0.2772663), wk = 0.1875000
k( 6) = ( 0.0000000 0.2886751 -0.5545326), wk = 0.0937500
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 -0.5773503 0.2772663), wk = 0.0937500
k( 9) = ( 0.0000000 -0.5773503 -0.5545326), wk = 0.0468750
k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500
k( 11) = ( 0.2500000 0.4330127 0.2772663), wk = 0.1875000
k( 12) = ( 0.2500000 0.4330127 -0.5545326), wk = 0.0937500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500
k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500
k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000
k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500
Dense grid: 373065 G-vectors FFT dimensions: ( 100, 100, 90)
Smooth grid: 244509 G-vectors FFT dimensions: ( 90, 90, 75)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.79 Mb ( 1728, 106)
NL pseudopotentials 6.17 Mb ( 864, 468)
Each V/rho on FFT grid 0.46 Mb ( 30000)
Each G-vector array 0.08 Mb ( 10366)
G-vector shells 0.03 Mb ( 4492)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 11.18 Mb ( 1728, 424)
Each subspace H/S matrix 0.17 Mb ( 106, 106)
Each <psi_i|beta_j> matrix 1.51 Mb ( 468, 2, 106)
Arrays for rho mixing 3.66 Mb ( 30000, 8)
Initial potential from superposition of free atoms
starting charge 87.77065, renormalised to 88.00000
Starting wfc are 112 randomized atomic wfcs
total cpu time spent up to now is 8.8 secs
per-process dynamical memory: 161.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.4
total cpu time spent up to now is 31.2 secs
total energy = -469.79258756 Ry
Harris-Foulkes estimate = -472.94542819 Ry
estimated scf accuracy < 3.78373489 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.30E-03, avg # of iterations = 5.6
total cpu time spent up to now is 53.2 secs
total energy = -466.25226316 Ry
Harris-Foulkes estimate = -478.06101072 Ry
estimated scf accuracy < 45.18969213 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.30E-03, avg # of iterations = 6.0
total cpu time spent up to now is 78.4 secs
total energy = -471.91675083 Ry
Harris-Foulkes estimate = -472.22078811 Ry
estimated scf accuracy < 1.18155897 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-03, avg # of iterations = 2.0
total cpu time spent up to now is 94.2 secs
total energy = -471.91854416 Ry
Harris-Foulkes estimate = -471.99684538 Ry
estimated scf accuracy < 0.50467610 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 109.6 secs
total energy = -471.84730236 Ry
Harris-Foulkes estimate = -471.93152062 Ry
estimated scf accuracy < 0.32377768 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.68E-04, avg # of iterations = 3.1
total cpu time spent up to now is 126.3 secs
total energy = -471.85528528 Ry
Harris-Foulkes estimate = -471.87574033 Ry
estimated scf accuracy < 0.05329291 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.06E-05, avg # of iterations = 5.1
total cpu time spent up to now is 147.3 secs
total energy = -471.86401924 Ry
Harris-Foulkes estimate = -471.86434286 Ry
estimated scf accuracy < 0.00114140 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 6.3
total cpu time spent up to now is 175.7 secs
total energy = -471.86442411 Ry
Harris-Foulkes estimate = -471.86512089 Ry
estimated scf accuracy < 0.00109373 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-06, avg # of iterations = 3.4
total cpu time spent up to now is 196.1 secs
total energy = -471.86474810 Ry
Harris-Foulkes estimate = -471.86482697 Ry
estimated scf accuracy < 0.00017644 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-07, avg # of iterations = 3.0
total cpu time spent up to now is 214.3 secs
total energy = -471.86478757 Ry
Harris-Foulkes estimate = -471.86478899 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 5.0
total cpu time spent up to now is 241.9 secs
total energy = -471.86478966 Ry
Harris-Foulkes estimate = -471.86479101 Ry
estimated scf accuracy < 0.00000301 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 3.4
total cpu time spent up to now is 260.7 secs
total energy = -471.86479036 Ry
Harris-Foulkes estimate = -471.86479052 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.53E-10, avg # of iterations = 3.9
total cpu time spent up to now is 279.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 30517 PWs) bands (ev):
-14.4776 -14.4776 -14.2377 -14.2377 -14.1247 -14.1247 -14.1245 -14.1245
-14.0388 -14.0388 -14.0388 -14.0388 -9.0064 -9.0064 -8.9622 -8.9622
-3.4571 -3.4571 -3.3352 -3.3352 -3.2328 -3.2328 -2.9490 -2.9490
-2.9080 -2.9080 -2.6595 -2.6595 -2.2018 -2.2018 -2.0993 -2.0993
-1.9503 -1.9503 -1.9484 -1.9484 -1.5812 -1.5812 -1.5006 -1.5006
-1.4375 -1.4375 -1.1949 -1.1949 -1.0532 -1.0532 -1.0104 -1.0104
-0.8759 -0.8759 -0.7745 -0.7745 2.4465 2.4465 2.4719 2.4719
2.5039 2.5039 2.5271 2.5271 3.4962 3.4962 3.7426 3.7426
3.8901 3.8901 3.9288 3.9288 3.9544 3.9544 3.9962 3.9962
4.0273 4.0273 4.0338 4.0338 5.4009 5.4009 5.5175 5.5175
5.5436 5.5436 5.5788 5.5788 5.6325 5.6325 5.6484 5.6484
7.9964 7.9964 8.7148 8.7148 8.7952 8.7952 8.7981 8.7981
9.2347 9.2347 9.4173 9.4173 9.4255 9.4256 9.5129 9.5129
9.5221 9.5221
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2773 ( 30506 PWs) bands (ev):
-14.4442 -14.4442 -14.2746 -14.2746 -14.1123 -14.1123 -14.1121 -14.1121
-14.0515 -14.0515 -14.0515 -14.0515 -8.9960 -8.9960 -8.9651 -8.9651
-3.4021 -3.4021 -3.3474 -3.3474 -3.2699 -3.2699 -3.0295 -3.0295
-2.8909 -2.8909 -2.6724 -2.6724 -2.2829 -2.2829 -2.0530 -2.0530
-1.8941 -1.8941 -1.8299 -1.8299 -1.5841 -1.5841 -1.4706 -1.4706
-1.4284 -1.4284 -1.1868 -1.1868 -1.0943 -1.0943 -1.0659 -1.0659
-0.8675 -0.8675 -0.7946 -0.7946 2.4481 2.4481 2.4693 2.4693
2.4971 2.4971 2.5206 2.5206 3.5759 3.5759 3.7676 3.7676
3.8981 3.8981 3.9205 3.9205 3.9438 3.9438 3.9923 3.9923
4.0121 4.0121 4.0456 4.0456 5.3091 5.3091 5.5113 5.5113
5.5136 5.5136 5.5814 5.5814 5.5990 5.5990 5.6315 5.6315
8.3108 8.3108 8.3108 8.3108 8.8544 8.8544 8.9323 8.9323
9.2642 9.2642 9.3525 9.3525 9.5323 9.5323 9.5735 9.5735
9.6354 9.6354
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5545 ( 30554 PWs) bands (ev):
-14.3612 -14.3612 -14.3612 -14.3612 -14.0820 -14.0820 -14.0820 -14.0820
-14.0819 -14.0819 -14.0819 -14.0819 -8.9769 -8.9769 -8.9769 -8.9769
-3.3321 -3.3321 -3.3321 -3.3321 -3.2429 -3.2429 -3.2429 -3.2429
-2.7650 -2.7650 -2.7650 -2.7650 -2.2218 -2.2218 -2.2218 -2.2218
-1.6769 -1.6769 -1.6769 -1.6769 -1.6071 -1.6071 -1.6071 -1.6071
-1.2529 -1.2529 -1.2529 -1.2529 -1.1418 -1.1418 -1.1418 -1.1418
-0.8387 -0.8387 -0.8387 -0.8387 2.4584 2.4584 2.4584 2.4584
2.5026 2.5026 2.5026 2.5026 3.7198 3.7198 3.7198 3.7198
3.9121 3.9121 3.9121 3.9121 3.9654 3.9654 3.9654 3.9654
4.0148 4.0148 4.0148 4.0148 5.4370 5.4370 5.4370 5.4370
5.5219 5.5219 5.5219 5.5219 5.5353 5.5353 5.5353 5.5353
8.2950 8.2950 8.2950 8.2950 9.0730 9.0730 9.0730 9.0730
9.1958 9.1958 9.1958 9.1958 9.7945 9.7945 9.7946 9.7948
9.8066 9.8066
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 30550 PWs) bands (ev):
-14.4494 -14.4494 -14.2159 -14.2159 -14.1555 -14.1555 -14.1256 -14.1256
-14.0646 -14.0646 -14.0381 -14.0381 -9.0061 -9.0061 -8.9516 -8.9516
-3.3921 -3.3921 -3.2985 -3.2985 -3.1918 -3.1918 -2.9604 -2.9604
-2.8597 -2.8597 -2.6802 -2.6802 -2.1630 -2.1630 -2.0571 -2.0571
-1.9759 -1.9759 -1.8943 -1.8943 -1.6198 -1.6198 -1.5357 -1.5357
-1.4264 -1.4264 -1.3274 -1.3274 -1.1320 -1.1320 -1.0640 -1.0640
-0.9658 -0.9658 -0.9026 -0.9026 2.4736 2.4736 2.4925 2.4925
2.5174 2.5174 2.5382 2.5382 3.7270 3.7270 3.8991 3.8991
3.9437 3.9437 3.9703 3.9703 3.9918 3.9918 4.0023 4.0023
4.0328 4.0328 4.0478 4.0478 5.4644 5.4644 5.5050 5.5050
5.5660 5.5660 5.6150 5.6150 5.6385 5.6385 5.6795 5.6795
7.9007 7.9007 8.1082 8.1082 8.3168 8.3168 8.5618 8.5618
8.6803 8.6803 9.2142 9.2142 9.4083 9.4083 9.5207 9.5207
9.9076 9.9076
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2773 ( 30550 PWs) bands (ev):
-14.4162 -14.4162 -14.2504 -14.2504 -14.1436 -14.1436 -14.1129 -14.1129
-14.0790 -14.0790 -14.0510 -14.0510 -8.9942 -8.9942 -8.9560 -8.9560
-3.3560 -3.3560 -3.3016 -3.3016 -3.2276 -3.2276 -2.9851 -2.9851
-2.8929 -2.8929 -2.6926 -2.6926 -2.2269 -2.2269 -2.0248 -2.0248
-1.8646 -1.8646 -1.8275 -1.8275 -1.5845 -1.5845 -1.5390 -1.5390
-1.4365 -1.4365 -1.3127 -1.3127 -1.1548 -1.1548 -1.1202 -1.1202
-0.9729 -0.9729 -0.9198 -0.9198 2.4749 2.4749 2.4903 2.4903
2.5140 2.5140 2.5310 2.5310 3.7956 3.7956 3.9030 3.9030
3.9488 3.9488 3.9701 3.9701 3.9810 3.9810 4.0081 4.0081
4.0182 4.0182 4.0428 4.0428 5.4415 5.4415 5.5081 5.5081
5.5349 5.5349 5.5774 5.5774 5.6287 5.6287 5.6560 5.6560
7.9152 7.9152 8.0750 8.0750 8.4110 8.4110 8.5854 8.5854
8.8235 8.8235 9.1317 9.1317 9.5294 9.5294 9.7102 9.7102
9.7918 9.7918
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5545 ( 30532 PWs) bands (ev):
-14.3343 -14.3343 -14.3343 -14.3343 -14.1121 -14.1121 -14.1121 -14.1121
-14.0821 -14.0821 -14.0821 -14.0821 -8.9714 -8.9714 -8.9714 -8.9714
-3.3072 -3.3072 -3.3072 -3.3072 -3.1784 -3.1784 -3.1784 -3.1784
-2.7768 -2.7768 -2.7768 -2.7768 -2.1634 -2.1634 -2.1634 -2.1634
-1.6936 -1.6936 -1.6936 -1.6936 -1.6129 -1.6129 -1.6129 -1.6129
-1.2929 -1.2929 -1.2929 -1.2929 -1.2338 -1.2338 -1.2338 -1.2338
-0.9578 -0.9578 -0.9578 -0.9578 2.4821 2.4821 2.4821 2.4821
2.5176 2.5176 2.5176 2.5176 3.8833 3.8833 3.8833 3.8833
3.9618 3.9618 3.9618 3.9618 3.9879 3.9879 3.9879 3.9879
4.0289 4.0289 4.0289 4.0289 5.4343 5.4343 5.4343 5.4343
5.5576 5.5576 5.5576 5.5576 5.6181 5.6181 5.6181 5.6181
7.9911 7.9911 7.9911 7.9911 8.6243 8.6243 8.6243 8.6243
8.9400 8.9400 8.9400 8.9400 9.6879 9.6879 9.6879 9.6879
10.0042 10.0042
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 30562 PWs) bands (ev):
-14.4124 -14.4124 -14.2148 -14.2148 -14.1548 -14.1548 -14.1267 -14.1267
-14.1101 -14.1101 -14.0374 -14.0374 -9.0058 -9.0058 -8.9411 -8.9411
-3.3616 -3.3616 -3.2149 -3.2149 -3.1476 -3.1476 -2.9708 -2.9708
-2.7797 -2.7797 -2.7348 -2.7348 -2.1395 -2.1395 -1.9667 -1.9667
-1.9232 -1.9232 -1.8142 -1.8142 -1.7633 -1.7633 -1.6133 -1.6133
-1.4888 -1.4888 -1.3590 -1.3590 -1.2617 -1.2617 -1.2065 -1.2065
-0.9983 -0.9983 -0.9685 -0.9685 2.4980 2.4980 2.5081 2.5081
2.5335 2.5335 2.5472 2.5472 3.9036 3.9036 3.9579 3.9579
3.9931 3.9931 4.0176 4.0176 4.0310 4.0310 4.0484 4.0484
4.1335 4.1335 4.1693 4.1693 5.4051 5.4051 5.5225 5.5225
5.5831 5.5831 5.6701 5.6701 5.6883 5.6883 5.7440 5.7440
7.2713 7.2713 7.7875 7.7875 8.1472 8.1472 8.2833 8.2833
8.4197 8.4197 8.9858 8.9858 9.4950 9.4950 9.6312 9.6312
10.3010 10.3010
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2773 ( 30578 PWs) bands (ev):
-14.3790 -14.3790 -14.2231 -14.2231 -14.1709 -14.1709 -14.1229 -14.1229
-14.1137 -14.1137 -14.0506 -14.0506 -8.9924 -8.9924 -8.9469 -8.9469
-3.3390 -3.3390 -3.2453 -3.2453 -3.1526 -3.1526 -2.9412 -2.9412
-2.8804 -2.8804 -2.7255 -2.7255 -2.1458 -2.1458 -2.0001 -2.0001
-1.8238 -1.8238 -1.7534 -1.7534 -1.6630 -1.6630 -1.5872 -1.5872
-1.5010 -1.5010 -1.4465 -1.4465 -1.2868 -1.2868 -1.1921 -1.1921
-1.0313 -1.0313 -0.9896 -0.9896 2.4990 2.4990 2.5057 2.5057
2.5334 2.5334 2.5408 2.5408 3.9272 3.9272 3.9516 3.9516
3.9984 3.9984 4.0155 4.0155 4.0218 4.0218 4.0343 4.0343
4.1387 4.1387 4.1725 4.1725 5.4114 5.4114 5.5411 5.5411
5.5454 5.5454 5.6604 5.6604 5.6749 5.6749 5.7276 5.7276
7.3909 7.3909 7.6464 7.6464 8.1860 8.1860 8.3532 8.3532
8.4958 8.4958 8.9430 8.9430 9.6355 9.6355 9.8994 9.8994
10.0026 10.0026
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5545 ( 30584 PWs) bands (ev):
-14.2971 -14.2971 -14.2971 -14.2971 -14.1527 -14.1527 -14.1527 -14.1527
-14.0823 -14.0823 -14.0823 -14.0823 -8.9659 -8.9659 -8.9659 -8.9659
-3.2891 -3.2891 -3.2891 -3.2891 -3.0950 -3.0950 -3.0950 -3.0950
-2.7917 -2.7917 -2.7917 -2.7917 -2.0854 -2.0854 -2.0854 -2.0854
-1.6857 -1.6857 -1.6857 -1.6857 -1.6456 -1.6456 -1.6456 -1.6456
-1.4102 -1.4102 -1.4102 -1.4102 -1.3105 -1.3105 -1.3105 -1.3105
-1.0355 -1.0355 -1.0355 -1.0355 2.5013 2.5013 2.5013 2.5013
2.5343 2.5343 2.5343 2.5343 3.9454 3.9454 3.9454 3.9454
4.0016 4.0016 4.0016 4.0016 4.0254 4.0254 4.0254 4.0254
4.1614 4.1614 4.1614 4.1614 5.4711 5.4711 5.4711 5.4711
5.5874 5.5874 5.5874 5.5874 5.6938 5.6938 5.6938 5.6938
7.5209 7.5209 7.5209 7.5209 8.3464 8.3464 8.3464 8.3464
8.7229 8.7229 8.7229 8.7229 9.7304 9.7304 9.7304 9.7304
10.2026 10.2026
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330-0.0000 ( 30577 PWs) bands (ev):
-14.4130 -14.4130 -14.1879 -14.1879 -14.1866 -14.1866 -14.1448 -14.1448
-14.0753 -14.0753 -14.0484 -14.0484 -9.0058 -9.0058 -8.9411 -8.9411
-3.3276 -3.3276 -3.2636 -3.2636 -3.1191 -3.1191 -2.9844 -2.9844
-2.8016 -2.8016 -2.7199 -2.7199 -2.0958 -2.0958 -2.0312 -2.0312
-1.9210 -1.9210 -1.8893 -1.8893 -1.7385 -1.7385 -1.5273 -1.5273
-1.4498 -1.4498 -1.3824 -1.3824 -1.1946 -1.1946 -1.1813 -1.1813
-1.0471 -1.0471 -1.0408 -1.0408 2.5026 2.5026 2.5123 2.5123
2.5317 2.5317 2.5430 2.5430 3.9523 3.9523 3.9812 3.9812
3.9908 3.9908 4.0098 4.0098 4.0282 4.0282 4.0363 4.0363
4.0796 4.0796 4.1536 4.1536 5.4396 5.4396 5.4981 5.4981
5.6287 5.6287 5.6493 5.6493 5.6743 5.6743 5.7231 5.7231
7.5129 7.5129 7.7733 7.7733 8.1891 8.1891 8.2276 8.2276
8.4271 8.4271 8.5798 8.5798 9.5678 9.5678 9.9265 9.9265
10.0134 10.0134
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330 0.2773 ( 30596 PWs) bands (ev):
-14.3796 -14.3796 -14.2146 -14.2146 -14.1763 -14.1763 -14.1463 -14.1463
-14.0834 -14.0834 -14.0599 -14.0599 -8.9924 -8.9924 -8.9469 -8.9469
-3.3104 -3.3104 -3.2559 -3.2559 -3.1596 -3.1596 -2.9769 -2.9769
-2.8661 -2.8661 -2.7206 -2.7206 -2.1501 -2.1501 -2.0043 -2.0043
-1.8582 -1.8582 -1.7825 -1.7825 -1.6375 -1.6375 -1.5655 -1.5655
-1.4631 -1.4631 -1.4008 -1.4008 -1.2514 -1.2514 -1.1617 -1.1617
-1.0831 -1.0831 -1.0601 -1.0601 2.5031 2.5031 2.5111 2.5111
2.5300 2.5300 2.5371 2.5371 3.9640 3.9640 3.9777 3.9777
3.9908 3.9908 4.0098 4.0098 4.0233 4.0233 4.0281 4.0281
4.1105 4.1105 4.1360 4.1360 5.4878 5.4878 5.5307 5.5307
5.5580 5.5580 5.5916 5.5916 5.6715 5.6715 5.7139 5.7139
7.6613 7.6613 7.6865 7.6865 8.0515 8.0515 8.3386 8.3386
8.4794 8.4794 8.7043 8.7043 9.8386 9.8386 9.9206 9.9206
9.9385 9.9385
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330-0.5545 ( 30618 PWs) bands (ev):
-14.2972 -14.2972 -14.2972 -14.2972 -14.1526 -14.1526 -14.1524 -14.1524
-14.0826 -14.0826 -14.0823 -14.0823 -8.9661 -8.9661 -8.9657 -8.9657
-3.2898 -3.2898 -3.2370 -3.2370 -3.1394 -3.1394 -3.1177 -3.1177
-2.7921 -2.7921 -2.7811 -2.7811 -2.1393 -2.1393 -2.0487 -2.0487
-1.7332 -1.7332 -1.6935 -1.6935 -1.6203 -1.6203 -1.6144 -1.6144
-1.3776 -1.3776 -1.3518 -1.3518 -1.2953 -1.2953 -1.2803 -1.2803
-1.1032 -1.1032 -1.0857 -1.0857 2.5066 2.5066 2.5066 2.5066
2.5297 2.5297 2.5302 2.5302 3.9744 3.9744 3.9809 3.9809
3.9922 3.9922 4.0009 4.0009 4.0189 4.0189 4.0194 4.0194
4.1233 4.1233 4.1424 4.1424 5.4657 5.4657 5.4674 5.4674
5.5942 5.5942 5.6092 5.6092 5.6820 5.6820 5.6910 5.6910
7.6273 7.6273 7.6729 7.6729 8.0839 8.0839 8.3266 8.3266
8.6408 8.6408 8.8692 8.8692 9.8409 9.8409 9.8717 9.8718
9.9832 9.9835
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 6.4480 ev
! total energy = -471.86479045 Ry
Harris-Foulkes estimate = -471.86479045 Ry
estimated scf accuracy < 5.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -116.27195668 Ry
hartree contribution = 103.92352709 Ry
xc contribution = -116.46784135 Ry
ewald contribution = -343.04851952 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 13 iterations
Writing output data file Cs3AuO.save
init_run : 6.76s CPU 7.01s WALL ( 1 calls)
electrons : 262.56s CPU 270.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.79s CPU 4.86s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 224.45s CPU 229.71s WALL ( 13 calls)
sum_band : 28.61s CPU 29.82s WALL ( 13 calls)
v_of_rho : 0.32s CPU 0.32s WALL ( 14 calls)
v_h : 0.04s CPU 0.03s WALL ( 14 calls)
v_xc : 0.29s CPU 0.29s WALL ( 14 calls)
newd : 9.36s CPU 10.77s WALL ( 14 calls)
mix_rho : 0.28s CPU 0.29s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 1.49s CPU 1.52s WALL ( 324 calls)
cegterg : 195.40s CPU 200.50s WALL ( 156 calls)
Called by sum_band:
sum_band:bec : 0.46s CPU 0.50s WALL ( 156 calls)
addusdens : 1.55s CPU 2.65s WALL ( 13 calls)
Called by *egterg:
h_psi : 142.70s CPU 143.16s WALL ( 843 calls)
s_psi : 10.67s CPU 10.58s WALL ( 843 calls)
g_psi : 0.34s CPU 0.40s WALL ( 675 calls)
cdiaghg : 17.58s CPU 17.77s WALL ( 831 calls)
cegterg:over : 9.89s CPU 9.92s WALL ( 675 calls)
cegterg:upda : 10.49s CPU 10.48s WALL ( 675 calls)
cegterg:last : 3.72s CPU 3.72s WALL ( 170 calls)
cdiaghg:chol : 1.11s CPU 1.10s WALL ( 831 calls)
cdiaghg:inve : 0.80s CPU 0.83s WALL ( 831 calls)
cdiaghg:para : 1.43s CPU 1.48s WALL ( 1662 calls)
Called by h_psi:
h_psi:vloc : 112.83s CPU 113.24s WALL ( 843 calls)
h_psi:vnl : 29.06s CPU 29.05s WALL ( 843 calls)
add_vuspsi : 15.92s CPU 15.85s WALL ( 843 calls)
General routines
calbec : 17.40s CPU 17.47s WALL ( 999 calls)
fft : 0.63s CPU 0.66s WALL ( 418 calls)
ffts : 0.11s CPU 0.11s WALL ( 108 calls)
fftw : 124.05s CPU 124.38s WALL ( 227380 calls)
interpolate : 0.29s CPU 0.29s WALL ( 108 calls)
Parallel routines
fft_scatter : 27.48s CPU 27.63s WALL ( 227906 calls)
PWSCF : 4m35.79s CPU 4m45.96s WALL
This run was terminated on: 20:18:56 27Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=