Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:14:39
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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 109 32 9 6693 1064 159
Max 110 33 10 6698 1101 164
Sum 7885 2347 649 482083 78163 11535
bravais-lattice index = 14
lattice parameter (alat) = 13.3245 a.u.
unit-cell volume = 1738.9725 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 86.00
number of Kohn-Sham states= 104
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 646.0000 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)= 13.324458 celldm(2)= 1.000000 celldm(3)= 0.848816
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 0.848816 )
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 1.178112 )
PseudoPot. # 1 for Cl read from file:
/users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1157 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 Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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 V read from file:
/users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 97c593a54d8a0043da5648c660d67431
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1181 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
Cl 7.00 35.45300 Cl( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
V 13.00 50.94150 V( 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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 ) ( 0.4244079 )
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 0.2945280), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5890560), wk = 0.0156250
k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2886751 0.2945280), wk = 0.1875000
k( 6) = ( 0.0000000 0.2886751 -0.5890560), wk = 0.0937500
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750
k( 8) = ( 0.0000000 -0.5773503 0.2945280), wk = 0.0937500
k( 9) = ( 0.0000000 -0.5773503 -0.5890560), wk = 0.0468750
k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500
k( 11) = ( 0.2500000 0.4330127 0.2945280), wk = 0.1875000
k( 12) = ( 0.2500000 0.4330127 -0.5890560), 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: 482083 G-vectors FFT dimensions: ( 108, 108, 96)
Smooth grid: 78163 G-vectors FFT dimensions: ( 60, 60, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.46 Mb ( 288, 104)
NL pseudopotentials 0.75 Mb ( 144, 340)
Each V/rho on FFT grid 0.36 Mb ( 23328)
Each G-vector array 0.05 Mb ( 6698)
G-vector shells 0.02 Mb ( 3139)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.83 Mb ( 288, 416)
Each subspace H/S matrix 0.07 Mb ( 69, 69)
Each <psi_i|beta_j> matrix 1.08 Mb ( 340, 2, 104)
Arrays for rho mixing 2.85 Mb ( 23328, 8)
Initial potential from superposition of free atoms
starting charge 85.95244, renormalised to 86.00000
Starting wfc are 120 randomized atomic wfcs
total cpu time spent up to now is 7.3 secs
per-process dynamical memory: 71.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.42E-04, avg # of iterations = 3.6
total cpu time spent up to now is 18.9 secs
total energy = -617.94046049 Ry
Harris-Foulkes estimate = -618.06079605 Ry
estimated scf accuracy < 0.21679303 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-04, avg # of iterations = 5.8
total cpu time spent up to now is 26.7 secs
total energy = -617.92429198 Ry
Harris-Foulkes estimate = -618.07009026 Ry
estimated scf accuracy < 0.30591036 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-04, avg # of iterations = 3.8
total cpu time spent up to now is 33.3 secs
total energy = -617.98385670 Ry
Harris-Foulkes estimate = -618.03223555 Ry
estimated scf accuracy < 0.14852378 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-04, avg # of iterations = 3.0
total cpu time spent up to now is 38.9 secs
total energy = -618.01025179 Ry
Harris-Foulkes estimate = -618.01234496 Ry
estimated scf accuracy < 0.00767751 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 8.93E-06, avg # of iterations = 5.8
total cpu time spent up to now is 45.8 secs
total energy = -618.01132985 Ry
Harris-Foulkes estimate = -618.01165127 Ry
estimated scf accuracy < 0.00090401 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.05E-06, avg # of iterations = 4.5
total cpu time spent up to now is 52.1 secs
total energy = -618.01152648 Ry
Harris-Foulkes estimate = -618.01156367 Ry
estimated scf accuracy < 0.00015244 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-07, avg # of iterations = 2.6
total cpu time spent up to now is 57.9 secs
total energy = -618.01154422 Ry
Harris-Foulkes estimate = -618.01154472 Ry
estimated scf accuracy < 0.00000783 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.10E-09, avg # of iterations = 4.0
total cpu time spent up to now is 64.9 secs
total energy = -618.01154683 Ry
Harris-Foulkes estimate = -618.01154713 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 70.1 secs
total energy = -618.01154691 Ry
Harris-Foulkes estimate = -618.01154694 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.73E-11, avg # of iterations = 3.0
total cpu time spent up to now is 76.6 secs
total energy = -618.01154694 Ry
Harris-Foulkes estimate = -618.01154694 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 11 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-11, avg # of iterations = 2.8
total cpu time spent up to now is 82.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9763 PWs) bands (ev):
-58.1134 -58.1134 -58.0972 -58.0972 -32.5511 -32.5511 -32.5129 -32.5129
-31.7483 -31.7483 -31.7275 -31.7275 -31.7049 -31.7049 -31.6332 -31.6332
-21.1672 -21.1672 -21.1621 -21.1621 -10.4773 -10.4773 -9.9224 -9.9224
-9.8699 -9.8699 -9.8661 -9.8661 -9.7687 -9.7687 -9.7684 -9.7684
-5.9054 -5.9054 -5.8536 -5.8536 -5.0533 -5.0533 -5.0457 -5.0457
-4.9833 -4.9833 -4.9793 -4.9793 -0.3919 -0.3919 0.2027 0.2027
0.5012 0.5012 0.9192 0.9192 0.9567 0.9567 1.3075 1.3075
1.3151 1.3151 1.4653 1.4653 1.5017 1.5017 1.7205 1.7205
1.7214 1.7214 2.0399 2.0399 2.1131 2.1131 2.4671 2.4671
2.6123 2.6123 2.7753 2.7753 2.8345 2.8345 3.0861 3.0861
5.3960 5.3960 6.5213 6.5213 6.5488 6.5488 6.7719 6.7719
6.7811 6.7811 7.6169 7.6169 7.6320 7.6320 7.8324 7.8324
8.3339 8.3339 8.3419 8.3419 8.6129 8.6129 10.4905 10.4905
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046
0.0024 0.0024 0.0000 0.0000 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 0.2945 ( 9769 PWs) bands (ev):
-58.1110 -58.1110 -58.0996 -58.0996 -32.5443 -32.5443 -32.5174 -32.5174
-31.7329 -31.7329 -31.7242 -31.7242 -31.7082 -31.7082 -31.6514 -31.6514
-21.1663 -21.1663 -21.1628 -21.1628 -10.4055 -10.4055 -10.0151 -10.0151
-9.8535 -9.8535 -9.8503 -9.8503 -9.7818 -9.7818 -9.7812 -9.7812
-5.8969 -5.8969 -5.8620 -5.8620 -5.0431 -5.0431 -5.0349 -5.0349
-4.9958 -4.9958 -4.9903 -4.9903 -0.2580 -0.2580 0.1115 0.1115
0.7601 0.7601 0.8720 0.8720 0.8893 0.8893 1.1677 1.1677
1.1963 1.1963 1.4226 1.4226 1.4234 1.4234 1.7857 1.7857
1.8033 1.8033 2.1445 2.1445 2.2913 2.2913 2.3620 2.3620
2.5503 2.5503 2.7950 2.7950 2.8758 2.8758 2.9872 2.9872
5.7351 5.7351 6.5552 6.5552 6.5828 6.5828 6.7220 6.7220
6.7407 6.7407 7.3930 7.3930 7.7524 7.7524 7.7586 7.7586
8.2162 8.2162 8.2223 8.2223 9.2265 9.2265 10.0723 10.0723
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.1541 0.1541
0.0441 0.0441 0.0000 0.0000 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 0.0000-0.5891 ( 9768 PWs) bands (ev):
-58.1053 -58.1053 -58.1053 -58.1053 -32.5297 -32.5297 -32.5297 -32.5297
-31.7162 -31.7162 -31.7162 -31.7162 -31.6936 -31.6936 -31.6936 -31.6936
-21.1644 -21.1644 -21.1644 -21.1644 -10.2205 -10.2205 -10.2205 -10.2205
-9.8160 -9.8160 -9.8160 -9.8160 -9.8142 -9.8142 -9.8142 -9.8142
-5.8797 -5.8797 -5.8797 -5.8797 -5.0263 -5.0263 -5.0263 -5.0263
-5.0071 -5.0071 -5.0071 -5.0071 -0.0142 -0.0142 -0.0142 -0.0142
0.9182 0.9182 0.9182 0.9182 0.9286 0.9286 0.9286 0.9286
1.3157 1.3157 1.3157 1.3157 1.6271 1.6271 1.6271 1.6271
1.6418 1.6418 1.6418 1.6418 2.6862 2.6862 2.6862 2.6862
2.7623 2.7623 2.7623 2.7623 2.7648 2.7648 2.7648 2.7648
6.5089 6.5089 6.5089 6.5089 6.6282 6.6282 6.6282 6.6282
6.6574 6.6574 6.6574 6.6574 7.9942 7.9942 7.9942 7.9942
7.9964 7.9964 7.9964 7.9964 10.0837 10.0837 10.0837 10.0837
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.9945 0.9945
0.9547 0.9547 0.9547 0.9547 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 ( 9767 PWs) bands (ev):
-58.1134 -58.1134 -58.0972 -58.0972 -32.5511 -32.5511 -32.5129 -32.5129
-31.7483 -31.7483 -31.7275 -31.7275 -31.7049 -31.7049 -31.6332 -31.6332
-21.1665 -21.1665 -21.1627 -21.1627 -10.4398 -10.4398 -9.9460 -9.9460
-9.8964 -9.8964 -9.8772 -9.8772 -9.7785 -9.7785 -9.7638 -9.7638
-5.8857 -5.8857 -5.8491 -5.8491 -5.0370 -5.0370 -5.0114 -5.0114
-4.9859 -4.9859 -4.9656 -4.9656 -0.1851 -0.1851 0.2114 0.2114
0.5681 0.5681 0.9678 0.9678 1.0584 1.0584 1.2557 1.2557
1.2848 1.2848 1.3705 1.3705 1.5793 1.5793 1.7155 1.7155
1.7496 1.7496 1.8699 1.8699 2.0499 2.0499 2.2391 2.2391
2.3305 2.3305 2.6717 2.6717 2.7538 2.7538 2.9341 2.9341
5.4722 5.4722 6.5706 6.5706 6.6731 6.6731 6.7780 6.7780
6.7887 6.7887 7.6041 7.6041 7.6508 7.6508 7.8527 7.8527
8.0892 8.0892 8.3416 8.3416 9.2084 9.2084 10.8700 10.8701
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.8688 0.8688 0.0030 0.0030
0.0013 0.0013 0.0000 0.0000 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 0.2945 ( 9773 PWs) bands (ev):
-58.1110 -58.1110 -58.0996 -58.0996 -32.5443 -32.5443 -32.5174 -32.5174
-31.7329 -31.7329 -31.7242 -31.7242 -31.7082 -31.7082 -31.6514 -31.6514
-21.1658 -21.1658 -21.1632 -21.1632 -10.3664 -10.3664 -9.9948 -9.9948
-9.9059 -9.9059 -9.8592 -9.8592 -9.8129 -9.8129 -9.7789 -9.7789
-5.8789 -5.8789 -5.8540 -5.8540 -5.0239 -5.0239 -5.0088 -5.0088
-4.9907 -4.9907 -4.9758 -4.9758 -0.0689 -0.0689 0.2209 0.2209
0.7654 0.7654 0.8493 0.8493 0.9664 0.9664 1.0938 1.0938
1.2568 1.2568 1.3924 1.3924 1.4391 1.4391 1.6171 1.6171
1.8002 1.8002 2.1122 2.1122 2.2426 2.2426 2.2792 2.2792
2.3582 2.3582 2.5325 2.5325 2.7793 2.7793 2.8472 2.8472
5.8171 5.8171 6.5913 6.5913 6.6759 6.6759 6.7249 6.7249
6.7493 6.7493 7.4303 7.4303 7.6348 7.6348 7.7640 7.7640
8.0469 8.0469 8.2134 8.2134 9.7698 9.7698 10.3868 10.3868
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9996 0.9996 0.8435 0.8435 0.1285 0.1285
0.0239 0.0239 0.0000 0.0000 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 0.2887-0.5891 ( 9730 PWs) bands (ev):
-58.1053 -58.1053 -58.1053 -58.1053 -32.5297 -32.5297 -32.5297 -32.5297
-31.7162 -31.7162 -31.7162 -31.7162 -31.6936 -31.6936 -31.6936 -31.6936
-21.1644 -21.1644 -21.1644 -21.1644 -10.1821 -10.1821 -10.1821 -10.1821
-9.8675 -9.8675 -9.8675 -9.8675 -9.8176 -9.8176 -9.8176 -9.8176
-5.8657 -5.8657 -5.8657 -5.8657 -5.0068 -5.0068 -5.0068 -5.0068
-4.9925 -4.9925 -4.9925 -4.9925 0.1518 0.1518 0.1518 0.1518
0.8146 0.8146 0.8146 0.8146 1.0025 1.0025 1.0025 1.0025
1.3158 1.3158 1.3158 1.3158 1.5924 1.5924 1.5924 1.5924
1.6392 1.6392 1.6392 1.6392 2.4840 2.4840 2.4840 2.4840
2.5420 2.5420 2.5420 2.5420 2.7474 2.7474 2.7474 2.7474
6.5694 6.5694 6.5694 6.5694 6.6460 6.6460 6.6460 6.6460
6.6920 6.6920 6.6920 6.6920 7.8391 7.8391 7.8391 7.8391
7.9883 7.9883 7.9883 7.9883 10.5069 10.5069 10.5069 10.5069
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.9999 0.9999 0.9798 0.9798 0.9798 0.9798
0.6231 0.6231 0.6231 0.6231 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 ( 9784 PWs) bands (ev):
-58.1134 -58.1134 -58.0973 -58.0973 -32.5511 -32.5511 -32.5129 -32.5129
-31.7483 -31.7483 -31.7275 -31.7275 -31.7049 -31.7049 -31.6332 -31.6332
-21.1654 -21.1654 -21.1637 -21.1637 -10.3918 -10.3918 -10.0139 -10.0139
-9.8857 -9.8857 -9.8813 -9.8813 -9.7976 -9.7976 -9.7599 -9.7599
-5.8619 -5.8619 -5.8494 -5.8494 -5.0151 -5.0151 -4.9949 -4.9949
-4.9703 -4.9703 -4.9572 -4.9572 0.0564 0.0564 0.2205 0.2205
0.7996 0.7996 0.8850 0.8850 1.2066 1.2066 1.2342 1.2342
1.2691 1.2691 1.4040 1.4040 1.4848 1.4848 1.7082 1.7082
1.7391 1.7391 1.7750 1.7750 1.8861 1.8861 1.8895 1.8895
2.0067 2.0067 2.6573 2.6573 2.7632 2.7632 2.7767 2.7767
5.5298 5.5298 6.6050 6.6050 6.7783 6.7783 6.7919 6.7919
6.7958 6.7958 7.5810 7.5810 7.6773 7.6773 7.8672 7.8672
7.9060 7.9060 8.3508 8.3508 10.2704 10.2704 10.4940 10.4940
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9990 0.9990 0.0029 0.0029 0.0011 0.0011
0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.2945 ( 9770 PWs) bands (ev):
-58.1110 -58.1110 -58.0996 -58.0996 -32.5443 -32.5443 -32.5174 -32.5174
-31.7329 -31.7329 -31.7242 -31.7242 -31.7082 -31.7082 -31.6514 -31.6514
-21.1650 -21.1650 -21.1638 -21.1638 -10.3141 -10.3141 -10.0110 -10.0110
-9.9017 -9.9017 -9.8789 -9.8789 -9.8659 -9.8659 -9.7769 -9.7769
-5.8582 -5.8582 -5.8492 -5.8492 -5.0071 -5.0071 -4.9930 -4.9930
-4.9718 -4.9718 -4.9616 -4.9616 0.1454 0.1454 0.3780 0.3780
0.7685 0.7685 0.8759 0.8759 1.0519 1.0519 1.0805 1.0805
1.2449 1.2449 1.3868 1.3868 1.4239 1.4239 1.4512 1.4512
1.7802 1.7802 1.8436 1.8436 2.1585 2.1585 2.1712 2.1712
2.2763 2.2763 2.3428 2.3428 2.6851 2.6851 2.7683 2.7683
5.8844 5.8844 6.6168 6.6168 6.7232 6.7232 6.7581 6.7581
6.7642 6.7642 7.4786 7.4786 7.5354 7.5354 7.7739 7.7739
7.8950 7.8950 8.2140 8.2140 10.5510 10.5510 10.5581 10.5581
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9976 0.9976 0.1429 0.1429 0.0126 0.0126
0.0081 0.0081 0.0000 0.0000 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 = 0.0000-0.5774-0.5891 ( 9760 PWs) bands (ev):
-58.1053 -58.1053 -58.1053 -58.1053 -32.5297 -32.5297 -32.5297 -32.5297
-31.7162 -31.7162 -31.7162 -31.7162 -31.6936 -31.6936 -31.6936 -31.6936
-21.1643 -21.1643 -21.1643 -21.1643 -10.1244 -10.1244 -10.1244 -10.1244
-9.9389 -9.9389 -9.9389 -9.9389 -9.8201 -9.8201 -9.8201 -9.8201
-5.8520 -5.8520 -5.8520 -5.8520 -4.9964 -4.9964 -4.9964 -4.9964
-4.9681 -4.9681 -4.9681 -4.9681 0.3546 0.3546 0.3546 0.3546
0.7748 0.7748 0.7748 0.7748 1.0982 1.0982 1.0982 1.0982
1.1890 1.1890 1.1890 1.1890 1.5742 1.5742 1.5742 1.5742
1.6433 1.6433 1.6433 1.6433 2.2771 2.2771 2.2771 2.2771
2.3264 2.3264 2.3264 2.3264 2.7283 2.7283 2.7283 2.7283
6.5961 6.5961 6.5961 6.5961 6.6941 6.6941 6.6941 6.6941
6.7306 6.7306 6.7306 6.7306 7.6891 7.6891 7.6891 7.6891
7.9844 7.9844 7.9844 7.9844 11.0075 11.0075 11.0075 11.0075
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9995 0.9995 0.9995 0.9995 0.5862 0.5862 0.5862 0.5862
0.0884 0.0884 0.0884 0.0884 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 ( 9763 PWs) bands (ev):
-58.1134 -58.1134 -58.0972 -58.0972 -32.5511 -32.5511 -32.5129 -32.5129
-31.7483 -31.7483 -31.7275 -31.7275 -31.7049 -31.7049 -31.6332 -31.6332
-21.1654 -21.1654 -21.1637 -21.1637 -10.3914 -10.3914 -9.9852 -9.9852
-9.9620 -9.9620 -9.8287 -9.8287 -9.7859 -9.7859 -9.7768 -9.7768
-5.8631 -5.8631 -5.8480 -5.8480 -5.0138 -5.0138 -4.9912 -4.9912
-4.9751 -4.9751 -4.9580 -4.9580 0.1023 0.1023 0.2206 0.2206
0.6649 0.6649 1.0096 1.0096 1.0932 1.0932 1.2224 1.2224
1.2480 1.2480 1.3520 1.3520 1.5480 1.5480 1.7284 1.7284
1.7574 1.7574 1.7742 1.7742 1.8641 1.8641 1.9999 1.9999
2.1920 2.1920 2.4521 2.4521 2.7506 2.7506 2.7649 2.7649
5.5383 5.5383 6.6550 6.6550 6.7464 6.7464 6.7838 6.7838
6.7955 6.7955 7.6069 7.6069 7.6513 7.6513 7.8695 7.8695
8.0119 8.0119 8.2143 8.2143 10.1303 10.1303 10.9618 10.9618
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9616 0.9616 0.0295 0.0295 0.0019 0.0019
0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330 0.2945 ( 9770 PWs) bands (ev):
-58.1110 -58.1110 -58.0996 -58.0996 -32.5443 -32.5443 -32.5174 -32.5174
-31.7329 -31.7329 -31.7242 -31.7242 -31.7082 -31.7082 -31.6514 -31.6514
-21.1650 -21.1650 -21.1638 -21.1638 -10.3137 -10.3137 -9.9740 -9.9740
-9.9732 -9.9732 -9.8772 -9.8772 -9.8200 -9.8200 -9.7903 -9.7903
-5.8588 -5.8588 -5.8484 -5.8484 -5.0040 -5.0040 -4.9886 -4.9886
-4.9770 -4.9770 -4.9646 -4.9646 0.1961 0.1961 0.3696 0.3696
0.7091 0.7091 0.9360 0.9360 0.9593 0.9593 1.0293 1.0293
1.2458 1.2458 1.3639 1.3639 1.3753 1.3753 1.5721 1.5721
1.8397 1.8397 1.9188 1.9188 2.1010 2.1010 2.1589 2.1589
2.3255 2.3255 2.4486 2.4486 2.6018 2.6018 2.6689 2.6689
5.8937 5.8937 6.6489 6.6489 6.7202 6.7202 6.7380 6.7380
6.7573 6.7573 7.4778 7.4778 7.5884 7.5884 7.6976 7.6976
7.9908 7.9908 8.1293 8.1293 10.5018 10.5018 10.8571 10.8571
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9752 0.9752 0.1718 0.1718 0.0532 0.0532
0.0134 0.0134 0.0000 0.0000 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 0.4330-0.5891 ( 9762 PWs) bands (ev):
-58.1053 -58.1053 -58.1053 -58.1053 -32.5297 -32.5297 -32.5297 -32.5297
-31.7162 -31.7162 -31.7162 -31.7162 -31.6936 -31.6936 -31.6936 -31.6936
-21.1643 -21.1643 -21.1643 -21.1643 -10.1227 -10.1227 -10.1221 -10.1221
-9.9448 -9.9448 -9.9439 -9.9439 -9.8174 -9.8173 -9.8158 -9.8158
-5.8526 -5.8526 -5.8510 -5.8510 -4.9910 -4.9910 -4.9910 -4.9910
-4.9751 -4.9751 -4.9729 -4.9729 0.3885 0.3885 0.3940 0.3940
0.7421 0.7421 0.7441 0.7441 0.9924 0.9924 1.0287 1.0287
1.2217 1.2217 1.2466 1.2466 1.5657 1.5657 1.5680 1.5680
1.6789 1.6789 1.7024 1.7024 2.2743 2.2743 2.2862 2.2862
2.3987 2.3987 2.4319 2.4319 2.6157 2.6157 2.6412 2.6412
6.6234 6.6234 6.6382 6.6382 6.6613 6.6613 6.6702 6.6702
6.7147 6.7147 6.7343 6.7343 7.7591 7.7591 7.7598 7.7598
7.9091 7.9091 7.9116 7.9116 11.0807 11.0807 11.0855 11.0855
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9961 0.9961 0.9885 0.9885 0.9402 0.9402 0.8916 0.8916
0.2368 0.2368 0.0687 0.0687 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 6.6988 ev
! total energy = -618.01154694 Ry
Harris-Foulkes estimate = -618.01154694 Ry
estimated scf accuracy < 5.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -317.33238679 Ry
hartree contribution = 187.32053682 Ry
xc contribution = -144.54724952 Ry
ewald contribution = -343.45073731 Ry
smearing contrib. (-TS) = -0.00171014 Ry
convergence has been achieved in 11 iterations
Writing output data file RbVCl3.save
init_run : 2.67s CPU 2.98s WALL ( 1 calls)
electrons : 70.53s CPU 75.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.62s CPU 1.69s WALL ( 1 calls)
potinit : 0.14s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 55.10s CPU 55.71s WALL ( 12 calls)
sum_band : 11.64s CPU 13.81s WALL ( 12 calls)
v_of_rho : 0.26s CPU 0.27s WALL ( 12 calls)
v_h : 0.03s CPU 0.03s WALL ( 12 calls)
v_xc : 0.23s CPU 0.25s WALL ( 12 calls)
newd : 3.42s CPU 5.56s WALL ( 12 calls)
mix_rho : 0.13s CPU 0.16s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.15s WALL ( 300 calls)
cegterg : 53.12s CPU 53.60s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 1.70s CPU 1.68s WALL ( 144 calls)
addusdens : 2.38s CPU 4.41s WALL ( 12 calls)
Called by *egterg:
h_psi : 33.86s CPU 34.37s WALL ( 686 calls)
s_psi : 2.85s CPU 2.85s WALL ( 686 calls)
g_psi : 0.02s CPU 0.04s WALL ( 530 calls)
cdiaghg : 13.09s CPU 13.10s WALL ( 662 calls)
cegterg:over : 1.80s CPU 1.85s WALL ( 530 calls)
cegterg:upda : 1.26s CPU 1.20s WALL ( 530 calls)
cegterg:last : 0.46s CPU 0.47s WALL ( 144 calls)
cdiaghg:chol : 0.59s CPU 0.62s WALL ( 662 calls)
cdiaghg:inve : 0.43s CPU 0.41s WALL ( 662 calls)
cdiaghg:para : 0.74s CPU 0.83s WALL ( 1324 calls)
Called by h_psi:
h_psi:vloc : 27.76s CPU 28.23s WALL ( 686 calls)
h_psi:vnl : 6.03s CPU 6.06s WALL ( 686 calls)
add_vuspsi : 3.19s CPU 3.23s WALL ( 686 calls)
General routines
calbec : 3.92s CPU 3.89s WALL ( 830 calls)
fft : 0.69s CPU 0.75s WALL ( 366 calls)
ffts : 0.04s CPU 0.03s WALL ( 96 calls)
fftw : 30.23s CPU 30.88s WALL ( 183908 calls)
interpolate : 0.21s CPU 0.21s WALL ( 96 calls)
Parallel routines
fft_scatter : 19.94s CPU 20.29s WALL ( 184370 calls)
PWSCF : 1m18.44s CPU 1m26.26s WALL
This run was terminated on: 8:16: 5 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=