Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:35
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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 33 20 5 1381 644 99
Max 34 21 6 1389 660 108
Sum 1189 721 211 49827 23485 3765
bravais-lattice index = 14
lattice parameter (alat) = 6.8824 a.u.
unit-cell volume = 425.2681 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 46.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 55.0000 Ry
charge density cutoff = 364.0000 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)= 6.882382 celldm(2)= 1.000000 celldm(3)= 1.506315
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 1.506315 )
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 0.663872 )
PseudoPot. # 1 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
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 1211 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 Rh read from file:
/users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1233 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
Se 6.00 78.96000 Se( 1.00)
Rh 17.00 102.90550 Rh( 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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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 ) ( 0.7531576 )
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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691
k( 2) = ( 0.0000000 0.0000000 0.1327743), wk = 0.0049383
k( 3) = ( 0.0000000 0.0000000 0.2655487), wk = 0.0049383
k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148
k( 5) = ( 0.0000000 0.1283001 0.1327743), wk = 0.0296296
k( 6) = ( 0.0000000 0.1283001 0.2655487), wk = 0.0296296
k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148
k( 8) = ( 0.0000000 0.2566001 0.1327743), wk = 0.0296296
k( 9) = ( 0.0000000 0.2566001 0.2655487), wk = 0.0296296
k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148
k( 11) = ( 0.0000000 0.3849002 0.1327743), wk = 0.0296296
k( 12) = ( 0.0000000 0.3849002 0.2655487), wk = 0.0296296
k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148
k( 14) = ( 0.0000000 0.5132002 0.1327743), wk = 0.0296296
k( 15) = ( 0.0000000 0.5132002 0.2655487), wk = 0.0296296
k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148
k( 17) = ( 0.1111111 0.1924501 0.1327743), wk = 0.0296296
k( 18) = ( 0.1111111 0.1924501 0.2655487), wk = 0.0296296
k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296
k( 20) = ( 0.1111111 0.3207501 0.1327743), wk = 0.0592593
k( 21) = ( 0.1111111 0.3207501 0.2655487), wk = 0.0592593
k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296
k( 23) = ( 0.1111111 0.4490502 0.1327743), wk = 0.0592593
k( 24) = ( 0.1111111 0.4490502 0.2655487), wk = 0.0592593
k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148
k( 26) = ( 0.1111111 0.5773503 0.1327743), wk = 0.0296296
k( 27) = ( 0.1111111 0.5773503 0.2655487), wk = 0.0296296
k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148
k( 29) = ( 0.2222222 0.3849002 0.1327743), wk = 0.0296296
k( 30) = ( 0.2222222 0.3849002 0.2655487), wk = 0.0296296
k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296
k( 32) = ( 0.2222222 0.5132002 0.1327743), wk = 0.0592593
k( 33) = ( 0.2222222 0.5132002 0.2655487), wk = 0.0592593
k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383
k( 35) = ( 0.3333333 0.5773503 0.1327743), wk = 0.0098765
k( 36) = ( 0.3333333 0.5773503 0.2655487), wk = 0.0098765
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383
k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148
k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296
k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296
k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148
k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296
k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296
k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148
k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296
k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296
k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148
k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296
k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296
k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148
k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296
k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296
k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296
k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593
k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593
k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296
k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593
k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593
k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148
k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296
k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296
k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148
k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296
k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296
k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296
k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593
k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593
k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383
k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765
k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765
Dense grid: 49827 G-vectors FFT dimensions: ( 45, 45, 64)
Smooth grid: 23485 G-vectors FFT dimensions: ( 36, 36, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.15 Mb ( 170, 56)
NL pseudopotentials 0.12 Mb ( 85, 96)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 1383)
G-vector shells 0.00 Mb ( 640)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.58 Mb ( 170, 224)
Each subspace H/S matrix 0.05 Mb ( 56, 56)
Each <psi_i|beta_j> matrix 0.16 Mb ( 96, 2, 56)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 45.99886, renormalised to 46.00000
Starting wfc are 56 randomized atomic wfcs
total cpu time spent up to now is 2.5 secs
per-process dynamical memory: 24.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.7
total cpu time spent up to now is 6.0 secs
total energy = -494.20985797 Ry
Harris-Foulkes estimate = -494.77528852 Ry
estimated scf accuracy < 0.69927312 Ry
iteration # 2 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 3.0
total cpu time spent up to now is 9.8 secs
total energy = -494.20590564 Ry
Harris-Foulkes estimate = -495.23383689 Ry
estimated scf accuracy < 2.69230328 Ry
iteration # 3 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-03, avg # of iterations = 2.1
total cpu time spent up to now is 12.8 secs
total energy = -494.63214514 Ry
Harris-Foulkes estimate = -494.63313310 Ry
estimated scf accuracy < 0.00382622 Ry
iteration # 4 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.32E-06, avg # of iterations = 3.6
total cpu time spent up to now is 17.0 secs
total energy = -494.63401321 Ry
Harris-Foulkes estimate = -494.63426395 Ry
estimated scf accuracy < 0.00064538 Ry
iteration # 5 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-06, avg # of iterations = 2.1
total cpu time spent up to now is 19.6 secs
total energy = -494.63410774 Ry
Harris-Foulkes estimate = -494.63411308 Ry
estimated scf accuracy < 0.00001400 Ry
iteration # 6 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 23.2 secs
total energy = -494.63411181 Ry
Harris-Foulkes estimate = -494.63411268 Ry
estimated scf accuracy < 0.00000215 Ry
iteration # 7 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.68E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.0 secs
total energy = -494.63411218 Ry
Harris-Foulkes estimate = -494.63411219 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 8 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.97E-11, avg # of iterations = 3.0
total cpu time spent up to now is 29.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2971 PWs) bands (ev):
-62.3732 -62.3732 -62.3421 -62.3421 -33.0431 -33.0431 -32.9618 -32.9618
-29.2781 -29.2781 -29.0829 -29.0829 -29.0484 -29.0484 -29.0424 -29.0424
0.0705 0.0705 2.2327 2.2327 8.2556 8.2556 9.8407 9.8407
9.9240 9.9240 11.4161 11.4161 12.6638 12.6638 12.6986 12.6986
13.1073 13.1073 13.3229 13.3229 14.1480 14.1480 14.5908 14.5908
14.7703 14.7703 14.9118 14.9118 15.2834 15.2834 17.2391 17.2391
19.2167 19.2167 19.4834 19.4834 19.5091 19.5091 20.2075 20.2075
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 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 0.1328 ( 2929 PWs) bands (ev):
-62.3701 -62.3701 -62.3451 -62.3451 -33.0348 -33.0348 -32.9690 -32.9690
-29.2573 -29.2573 -29.0790 -29.0790 -29.0713 -29.0713 -29.0463 -29.0463
0.2229 0.2229 1.9326 1.9326 8.7640 8.7640 10.0156 10.0156
10.0961 10.0961 11.5185 11.5185 12.3693 12.3693 12.4101 12.4101
12.8360 12.8360 12.8628 12.8628 14.2384 14.2384 14.3073 14.3073
14.5902 14.5902 15.5506 15.5506 15.7807 15.7807 16.3489 16.3489
19.1614 19.1614 19.2125 19.2125 19.9623 19.9623 21.0444 21.0444
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 0.0034 0.0034
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2655 ( 2916 PWs) bands (ev):
-62.3624 -62.3624 -62.3527 -62.3527 -33.0136 -33.0136 -32.9885 -32.9885
-29.2015 -29.2015 -29.1306 -29.1306 -29.0689 -29.0689 -29.0564 -29.0564
0.6562 0.6562 1.2886 1.2886 9.9727 9.9727 10.5322 10.5322
10.6003 10.6003 11.2028 11.2028 11.3567 11.3567 11.3970 11.3970
13.2201 13.2201 13.2319 13.2319 13.7439 13.7439 13.7785 13.7785
14.1168 14.1168 14.9655 14.9655 16.9532 16.9532 17.1316 17.1316
18.2549 18.2549 18.3663 18.3663 21.1798 21.1798 22.0338 22.0338
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 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 0.1283-0.0000 ( 2920 PWs) bands (ev):
-62.3730 -62.3730 -62.3419 -62.3419 -33.0437 -33.0437 -32.9626 -32.9626
-29.2783 -29.2783 -29.0851 -29.0851 -29.0488 -29.0488 -29.0441 -29.0441
0.2088 0.2088 2.1956 2.1956 8.4527 8.4527 9.8981 9.8981
9.9879 9.9879 11.3191 11.3191 12.2145 12.2145 12.4326 12.4326
12.6338 12.6338 13.3224 13.3224 14.1927 14.1927 14.6678 14.6678
14.7107 14.7107 14.8583 14.8583 16.0470 16.0470 17.1589 17.1589
18.3317 18.3317 19.1370 19.1370 20.2720 20.2720 21.0803 21.0803
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.1328 ( 2919 PWs) bands (ev):
-62.3700 -62.3700 -62.3448 -62.3448 -33.0354 -33.0354 -32.9698 -32.9698
-29.2574 -29.2574 -29.0813 -29.0813 -29.0718 -29.0718 -29.0480 -29.0480
0.3535 0.3535 1.9324 1.9324 8.8227 8.8227 10.0793 10.0793
10.2200 10.2200 11.4674 11.4674 11.6501 11.6501 12.1639 12.1639
12.7064 12.7064 13.0573 13.0573 14.2009 14.2009 14.3023 14.3023
15.0906 15.0906 15.5263 15.5263 15.7912 15.7912 16.3695 16.3695
18.3241 18.3241 18.9110 18.9110 20.8000 20.8000 21.7744 21.7744
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 0.0007 0.0007
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1283 0.2655 ( 2912 PWs) bands (ev):
-62.3623 -62.3623 -62.3526 -62.3526 -33.0143 -33.0143 -32.9893 -32.9893
-29.2018 -29.2018 -29.1310 -29.1310 -29.0710 -29.0710 -29.0583 -29.0583
0.7624 0.7624 1.3501 1.3501 9.6549 9.6549 10.5776 10.5776
10.6250 10.6250 10.9106 10.9106 11.3357 11.3357 11.5577 11.5577
13.1124 13.1124 13.2848 13.2848 13.6840 13.6840 13.7929 13.7929
14.5861 14.5861 15.1188 15.1188 16.5708 16.5708 17.0656 17.0656
17.7100 17.7100 18.1953 18.1953 21.8511 21.8511 22.6608 22.6608
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 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 0.2566-0.0000 ( 2918 PWs) bands (ev):
-62.3726 -62.3726 -62.3416 -62.3416 -33.0451 -33.0451 -32.9649 -32.9649
-29.2787 -29.2787 -29.0909 -29.0909 -29.0500 -29.0500 -29.0486 -29.0486
0.5928 0.5928 2.1017 2.1017 9.0061 9.0061 9.9894 9.9894
10.1397 10.1397 10.5189 10.5189 11.7232 11.7232 11.8452 11.8452
12.1013 12.1013 13.5814 13.5814 14.1805 14.1805 14.5569 14.5569
14.7945 14.7945 14.9210 14.9210 16.7558 16.7558 17.1526 17.1526
17.3601 17.3601 18.8081 18.8081 20.9959 20.9959 22.7030 22.7030
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 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 0.2566 0.1328 ( 2915 PWs) bands (ev):
-62.3696 -62.3696 -62.3446 -62.3446 -33.0369 -33.0369 -32.9720 -32.9720
-29.2580 -29.2580 -29.0872 -29.0872 -29.0726 -29.0726 -29.0527 -29.0527
0.7140 0.7140 1.9263 1.9263 9.0234 9.0234 10.1511 10.1511
10.3135 10.3135 10.6098 10.6098 11.4546 11.4546 11.8773 11.8773
12.2853 12.2853 13.3966 13.3966 14.0681 14.0681 14.3229 14.3229
14.8445 14.8445 15.7922 15.7922 16.2637 16.2637 16.4843 16.4843
17.4446 17.4446 18.5816 18.5816 21.3382 21.3382 22.2951 22.2951
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.6395 0.6395 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2566 0.2655 ( 2922 PWs) bands (ev):
-62.3619 -62.3619 -62.3523 -62.3523 -33.0160 -33.0160 -32.9912 -32.9912
-29.2026 -29.2026 -29.1321 -29.1321 -29.0761 -29.0761 -29.0632 -29.0632
1.0489 1.0489 1.5070 1.5070 9.2729 9.2729 9.7924 9.7924
10.6017 10.6017 11.2445 11.2445 11.3456 11.3456 11.5769 11.5769
12.8555 12.8555 13.4273 13.4273 13.5651 13.5651 13.8797 13.8797
15.2569 15.2569 15.4116 15.4116 16.1068 16.1068 16.9066 16.9066
16.9377 16.9377 17.9193 17.9193 21.9178 21.9178 22.2022 22.2022
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 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 ( 2922 PWs) bands (ev):
-62.3723 -62.3723 -62.3412 -62.3412 -33.0467 -33.0467 -32.9674 -32.9674
-29.2792 -29.2792 -29.0976 -29.0976 -29.0538 -29.0538 -29.0511 -29.0511
1.1155 1.1155 1.9889 1.9889 9.1298 9.1298 9.7493 9.7493
10.0045 10.0045 10.5190 10.5190 11.3295 11.3295 11.6286 11.6286
12.0802 12.0802 13.9070 13.9070 14.2092 14.2092 14.4682 14.4682
14.5975 14.5975 14.8385 14.8385 16.0719 16.0719 16.2895 16.2895
18.2560 18.2560 19.0051 19.0051 21.0813 21.0813 22.7969 22.7971
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 0.2100 0.2100
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.1328 ( 2934 PWs) bands (ev):
-62.3693 -62.3693 -62.3442 -62.3442 -33.0386 -33.0386 -32.9745 -32.9745
-29.2586 -29.2586 -29.0942 -29.0942 -29.0733 -29.0733 -29.0579 -29.0579
1.1975 1.1975 1.9052 1.9052 9.0810 9.0810 9.4170 9.4170
10.1502 10.1502 11.0513 11.0513 11.2264 11.2264 11.7978 11.7978
12.0242 12.0242 13.7404 13.7404 13.9907 13.9907 14.3686 14.3686
14.6614 14.6614 15.4820 15.4820 15.7363 15.7363 16.3809 16.3809
18.0883 18.0883 18.5605 18.5605 20.4547 20.4547 22.0883 22.0883
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 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.2655 ( 2932 PWs) bands (ev):
-62.3616 -62.3616 -62.3520 -62.3520 -33.0180 -33.0180 -32.9935 -32.9935
-29.2036 -29.2036 -29.1336 -29.1336 -29.0818 -29.0818 -29.0687 -29.0687
1.4142 1.4142 1.6852 1.6852 9.0117 9.0117 9.1240 9.1240
10.5721 10.5721 11.1755 11.1755 11.3937 11.3937 11.5264 11.5264
12.6935 12.6935 13.4158 13.4158 13.8544 13.8544 14.1011 14.1011
14.8802 14.8802 15.2140 15.2140 16.5061 16.5061 16.5797 16.5797
17.3652 17.3652 17.6096 17.6096 20.5152 20.5152 21.4443 21.4443
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 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 0.5132-0.0000 ( 2936 PWs) bands (ev):
-62.3721 -62.3721 -62.3410 -62.3410 -33.0478 -33.0478 -32.9691 -32.9691
-29.2796 -29.2796 -29.1020 -29.1020 -29.0571 -29.0571 -29.0519 -29.0519
1.5621 1.5621 1.8798 1.8798 8.2785 8.2785 9.9510 9.9510
10.1901 10.1901 10.8064 10.8064 11.3633 11.3633 11.5247 11.5247
12.2891 12.2891 14.0162 14.0162 14.0840 14.0840 14.2733 14.2733
14.3822 14.3822 14.8619 14.8619 15.3475 15.3475 16.0079 16.0079
18.5986 18.5986 19.3187 19.3187 20.6903 20.6903 22.6523 22.6524
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.1328 ( 2944 PWs) bands (ev):
-62.3691 -62.3691 -62.3440 -62.3440 -33.0398 -33.0398 -32.9761 -32.9761
-29.2591 -29.2591 -29.0988 -29.0988 -29.0737 -29.0737 -29.0613 -29.0613
1.6000 1.6000 1.8576 1.8576 8.3683 8.3683 9.6538 9.6538
10.1009 10.1009 11.1177 11.1177 11.2643 11.2643 11.8368 11.8368
12.0335 12.0335 13.9287 13.9287 14.1227 14.1227 14.3635 14.3635
14.4739 14.4739 15.1343 15.1343 15.1833 15.1833 16.3259 16.3259
18.4919 18.4919 18.5844 18.5844 19.9356 19.9356 22.1682 22.1682
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 0.0179 0.0179
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5132 0.2655 ( 2932 PWs) bands (ev):
-62.3613 -62.3613 -62.3518 -62.3518 -33.0193 -33.0193 -32.9949 -32.9949
-29.2042 -29.2042 -29.1347 -29.1347 -29.0853 -29.0853 -29.0722 -29.0722
1.6922 1.6922 1.7910 1.7910 8.6185 8.6185 9.0387 9.0387
10.5219 10.5219 11.1269 11.1269 11.2349 11.2349 11.3755 11.3755
12.7484 12.7484 13.5639 13.5639 14.1701 14.1701 14.3376 14.3376
14.5521 14.5521 14.8185 14.8185 16.0952 16.0952 17.1076 17.1076
17.3100 17.3100 18.1408 18.1408 19.6019 19.6019 20.8619 20.8619
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925-0.0000 ( 2924 PWs) bands (ev):
-62.3727 -62.3727 -62.3417 -62.3417 -33.0446 -33.0446 -32.9642 -32.9642
-29.2786 -29.2786 -29.0891 -29.0891 -29.0497 -29.0497 -29.0473 -29.0473
0.4705 0.4705 2.1305 2.1305 8.8302 8.8302 9.9333 9.9333
10.1232 10.1232 10.9469 10.9469 11.6852 11.6852 12.0218 12.0218
12.1039 12.1039 13.5121 13.5121 14.1853 14.1853 14.5972 14.5972
14.8023 14.8023 14.9520 14.9520 16.9162 16.9162 16.9760 16.9760
17.8447 17.8447 18.2188 18.2188 21.3282 21.3282 22.3518 22.3518
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 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 = 0.1111 0.1925 0.1328 ( 2925 PWs) bands (ev):
-62.3698 -62.3698 -62.3446 -62.3446 -33.0364 -33.0364 -32.9714 -32.9714
-29.2578 -29.2578 -29.0854 -29.0854 -29.0724 -29.0724 -29.0513 -29.0513
0.5996 0.5996 1.9293 1.9293 8.9611 8.9611 10.0778 10.0778
10.4833 10.4833 10.8424 10.8424 11.4925 11.4925 11.6139 11.6139
12.6746 12.6746 13.1998 13.1998 14.1306 14.1306 14.3003 14.3003
14.8875 14.8875 15.8229 15.8229 16.2659 16.2659 16.4170 16.4170
17.6681 17.6681 18.3386 18.3386 21.7748 21.7748 22.6229 22.6229
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 0.6007 0.6007 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1925 0.2655 ( 2922 PWs) bands (ev):
-62.3620 -62.3620 -62.3524 -62.3524 -33.0155 -33.0155 -32.9906 -32.9906
-29.2024 -29.2024 -29.1318 -29.1318 -29.0746 -29.0746 -29.0617 -29.0617
0.9591 0.9591 1.4593 1.4593 9.3771 9.3771 10.0261 10.0261
10.5959 10.5959 11.1091 11.1091 11.3220 11.3220 11.6191 11.6191
13.0964 13.0964 13.2401 13.2401 13.6287 13.6287 13.8112 13.8112
15.2085 15.2085 15.3476 15.3476 16.0123 16.0123 16.9084 16.9084
17.1675 17.1675 17.9949 17.9949 22.7338 22.7339 22.9726 22.9727
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208-0.0000 ( 2923 PWs) bands (ev):
-62.3724 -62.3724 -62.3413 -62.3413 -33.0462 -33.0462 -32.9666 -32.9666
-29.2790 -29.2790 -29.0953 -29.0953 -29.0521 -29.0521 -29.0509 -29.0509
0.9283 0.9283 2.0305 2.0305 9.4972 9.4972 9.6315 9.6315
10.0477 10.0477 10.4680 10.4680 11.2914 11.2914 11.4159 11.4159
12.1250 12.1250 13.8586 13.8586 14.2062 14.2062 14.5129 14.5129
14.7629 14.7629 14.9152 14.9152 16.4923 16.4923 16.8936 16.8936
17.8241 17.8241 18.0509 18.0509 22.1379 22.1379 22.6893 22.6893
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 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 = 0.1111 0.3208 0.1328 ( 2928 PWs) bands (ev):
-62.3694 -62.3694 -62.3443 -62.3443 -33.0381 -33.0381 -32.9737 -32.9737
-29.2584 -29.2584 -29.0917 -29.0917 -29.0733 -29.0733 -29.0562 -29.0562
1.0255 1.0255 1.9165 1.9165 9.2453 9.2453 9.6022 9.6022
10.2309 10.2309 10.8399 10.8399 11.2782 11.2782 11.3517 11.3517
12.4717 12.4717 13.5522 13.5522 14.0756 14.0756 14.3237 14.3237
14.6426 14.6426 15.6244 15.6244 16.1564 16.1564 16.6854 16.6854
17.4150 17.4150 18.2053 18.2053 21.7730 21.7730 22.5391 22.5391
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 0.9998 0.9998 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3208 0.2655 ( 2935 PWs) bands (ev):
-62.3617 -62.3617 -62.3521 -62.3521 -33.0173 -33.0173 -32.9927 -32.9927
-29.2032 -29.2032 -29.1330 -29.1330 -29.0800 -29.0800 -29.0669 -29.0669
1.2873 1.2873 1.6273 1.6273 9.1642 9.1642 9.3746 9.3746
10.5286 10.5286 10.9045 10.9045 11.5151 11.5151 11.6137 11.6137
12.9462 12.9462 13.3214 13.3214 13.7333 13.7333 13.9652 13.9652
15.0598 15.0598 15.4264 15.4264 15.9900 15.9900 16.4242 16.4242
17.2094 17.2094 17.9560 17.9560 21.7547 21.7547 22.3324 22.3324
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491-0.0000 ( 2940 PWs) bands (ev):
-62.3722 -62.3722 -62.3411 -62.3411 -33.0475 -33.0475 -32.9687 -32.9687
-29.2795 -29.2795 -29.1008 -29.1008 -29.0564 -29.0564 -29.0519 -29.0519
1.4255 1.4255 1.9291 1.9291 8.6844 8.6844 9.7747 9.7747
10.1688 10.1688 10.7263 10.7263 11.1486 11.1486 11.2793 11.2793
12.3563 12.3563 14.0990 14.0990 14.1787 14.1787 14.4309 14.4309
14.5300 14.5300 14.8178 14.8178 15.6969 15.6969 16.2967 16.2967
18.2200 18.2200 18.2646 18.2646 21.8196 21.8196 22.1077 22.1077
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 0.1354 0.1354
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.1328 ( 2930 PWs) bands (ev):
-62.3692 -62.3692 -62.3440 -62.3440 -33.0395 -33.0395 -32.9757 -32.9757
-29.2589 -29.2589 -29.0972 -29.0972 -29.0741 -29.0741 -29.0605 -29.0605
1.4788 1.4788 1.8875 1.8875 8.7351 8.7351 9.5347 9.5347
10.1245 10.1245 10.9456 10.9456 11.1333 11.1333 11.4434 11.4434
12.4956 12.4956 13.7887 13.7887 14.1249 14.1249 14.3826 14.3826
14.5278 14.5278 15.2328 15.2328 15.4168 15.4168 16.6217 16.6217
17.6097 17.6097 18.4371 18.4371 21.0714 21.0714 22.4927 22.4927
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4491 0.2655 ( 2933 PWs) bands (ev):
-62.3614 -62.3614 -62.3518 -62.3518 -33.0189 -33.0189 -32.9946 -32.9946
-29.2040 -29.2040 -29.1342 -29.1342 -29.0847 -29.0847 -29.0715 -29.0715
1.6139 1.6139 1.7712 1.7712 8.8635 8.8635 9.1134 9.1134
10.4374 10.4374 10.8511 10.8511 11.2361 11.2361 11.5285 11.5285
12.9146 12.9146 13.4648 13.4648 14.0758 14.0758 14.2774 14.2774
14.5754 14.5754 14.9141 14.9141 15.8453 15.8453 16.6008 16.6008
17.4704 17.4704 18.3876 18.3876 20.5377 20.5377 21.5582 21.5582
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774-0.0000 ( 2916 PWs) bands (ev):
-62.3720 -62.3720 -62.3409 -62.3409 -33.0480 -33.0480 -32.9695 -32.9695
-29.2796 -29.2796 -29.1029 -29.1029 -29.0580 -29.0580 -29.0523 -29.0523
1.6966 1.6966 1.8453 1.8453 8.2584 8.2584 9.6890 9.6890
10.3309 10.3309 10.8734 10.8734 11.2525 11.2525 11.3131 11.3131
12.5271 12.5271 13.9578 13.9578 14.1917 14.1917 14.3528 14.3528
14.4904 14.4904 14.8520 14.8520 15.1918 15.1918 16.2133 16.2133
18.2506 18.2506 18.3265 18.3265 21.5808 21.5808 21.9673 21.9673
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 0.9863 0.9863
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.1328 ( 2933 PWs) bands (ev):
-62.3691 -62.3691 -62.3439 -62.3439 -33.0400 -33.0400 -32.9765 -32.9765
-29.2591 -29.2591 -29.0994 -29.0994 -29.0744 -29.0744 -29.0622 -29.0622
1.7182 1.7182 1.8388 1.8388 8.3733 8.3733 9.5673 9.5673
10.2133 10.2133 10.8644 10.8644 11.2617 11.2617 11.3997 11.3997
12.5777 12.5777 13.9298 13.9298 14.1141 14.1141 14.3640 14.3640
14.5741 14.5741 15.0147 15.0147 15.0556 15.0556 16.6591 16.6591
17.5733 17.5733 18.4359 18.4359 21.0122 21.0122 22.5539 22.5539
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.5774 0.2655 ( 2943 PWs) bands (ev):
-62.3613 -62.3613 -62.3517 -62.3517 -33.0196 -33.0196 -32.9953 -32.9953
-29.2043 -29.2043 -29.1347 -29.1347 -29.0865 -29.0865 -29.0732 -29.0732
1.7669 1.7669 1.8149 1.8149 8.6757 8.6757 9.1109 9.1109
10.4457 10.4457 10.8273 10.8273 11.1281 11.1281 11.3270 11.3270
12.9678 12.9678 13.6146 13.6146 14.1904 14.1904 14.4025 14.4025
14.4581 14.4581 14.6944 14.6944 15.6883 15.6883 16.5873 16.5873
17.7265 17.7265 18.6584 18.6584 20.1016 20.1016 21.1398 21.1398
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849-0.0000 ( 2946 PWs) bands (ev):
-62.3722 -62.3722 -62.3411 -62.3411 -33.0474 -33.0474 -32.9685 -32.9685
-29.2794 -29.2794 -29.1002 -29.1002 -29.0561 -29.0561 -29.0521 -29.0521
1.3706 1.3706 1.9500 1.9500 9.0280 9.0280 9.9179 9.9179
10.0104 10.0104 10.2118 10.2118 11.0070 11.0070 11.3927 11.3927
12.3831 12.3831 14.1208 14.1208 14.2623 14.2623 14.5055 14.5055
14.6510 14.6510 14.7847 14.7847 16.0302 16.0302 16.8974 16.8974
17.2798 17.2798 17.8127 17.8127 21.5324 21.5324 23.6487 23.6487
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.1328 ( 2929 PWs) bands (ev):
-62.3692 -62.3692 -62.3441 -62.3441 -33.0394 -33.0394 -32.9755 -32.9755
-29.2588 -29.2588 -29.0964 -29.0964 -29.0745 -29.0745 -29.0603 -29.0603
1.4297 1.4297 1.8998 1.8998 9.0532 9.0532 9.5304 9.5304
10.1347 10.1347 10.4404 10.4404 10.9916 10.9916 11.5987 11.5987
12.6588 12.6588 13.7353 13.7353 14.1447 14.1447 14.3771 14.3771
14.5227 14.5227 15.2902 15.2902 15.7083 15.7083 16.5984 16.5984
17.2553 17.2553 18.2723 18.2723 21.8476 21.8476 22.6608 22.6608
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3849 0.2655 ( 2934 PWs) bands (ev):
-62.3614 -62.3614 -62.3518 -62.3518 -33.0188 -33.0188 -32.9944 -32.9944
-29.2039 -29.2039 -29.1339 -29.1339 -29.0846 -29.0846 -29.0712 -29.0712
1.5814 1.5814 1.7624 1.7624 9.0854 9.0854 9.1981 9.1981
10.3660 10.3660 10.5079 10.5079 11.2350 11.2350 11.6423 11.6423
13.1270 13.1270 13.3543 13.3543 14.0341 14.0341 14.2591 14.2591
14.5520 14.5520 14.9870 14.9870 15.6805 15.6805 16.0950 16.0950
17.7340 17.7340 18.4910 18.4910 21.9666 21.9666 22.4140 22.4140
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132-0.0000 ( 2923 PWs) bands (ev):
-62.3719 -62.3719 -62.3409 -62.3409 -33.0482 -33.0482 -32.9698 -32.9698
-29.2796 -29.2796 -29.1033 -29.1033 -29.0587 -29.0587 -29.0529 -29.0529
1.7257 1.7257 1.8806 1.8806 8.5955 8.5955 9.4704 9.4704
9.9266 9.9266 10.5964 10.5964 10.9630 10.9630 11.8041 11.8041
12.6668 12.6668 13.9446 13.9446 14.2841 14.2841 14.4171 14.4171
14.6397 14.6397 14.9765 14.9765 15.4545 15.4545 16.6333 16.6333
17.2251 17.2251 17.4182 17.4182 21.0248 21.0248 23.7139 23.7139
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.1328 ( 2935 PWs) bands (ev):
-62.3690 -62.3690 -62.3439 -62.3439 -33.0403 -33.0403 -32.9768 -32.9768
-29.2591 -29.2591 -29.0993 -29.0993 -29.0754 -29.0754 -29.0630 -29.0630
1.7461 1.7461 1.8723 1.8723 8.7268 8.7268 9.4280 9.4280
9.9702 9.9702 10.5375 10.5375 10.9314 10.9314 11.6991 11.6991
12.8443 12.8443 13.8333 13.8333 14.0579 14.0579 14.4168 14.4168
14.7963 14.7963 14.9687 14.9687 15.1790 15.1790 16.5235 16.5235
17.2469 17.2469 18.1012 18.1012 21.4880 21.4880 23.0148 23.0148
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.5132 0.2655 ( 2931 PWs) bands (ev):
-62.3613 -62.3613 -62.3516 -62.3516 -33.0198 -33.0198 -32.9956 -32.9956
-29.2043 -29.2043 -29.1344 -29.1344 -29.0876 -29.0876 -29.0740 -29.0740
1.7924 1.7924 1.8457 1.8457 8.9986 8.9986 9.2506 9.2506
10.2000 10.2000 10.4640 10.4640 10.9540 10.9540 11.2906 11.2906
13.2329 13.2329 13.5726 13.5726 14.0277 14.0277 14.3978 14.3978
14.5175 14.5175 14.7509 14.7509 15.3878 15.3878 15.9364 15.9364
18.2643 18.2643 18.8678 18.8678 21.4294 21.4294 22.2134 22.2134
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 2928 PWs) bands (ev):
-62.3719 -62.3719 -62.3408 -62.3408 -33.0485 -33.0485 -32.9702 -32.9702
-29.2797 -29.2797 -29.1041 -29.1041 -29.0596 -29.0596 -29.0534 -29.0534
1.8430 1.8430 1.8723 1.8723 8.7599 8.7599 9.3296 9.3296
9.3778 9.3778 10.8247 10.8247 10.8416 10.8416 12.1730 12.1730
12.8128 12.8128 13.8410 13.8410 14.1625 14.1625 14.5006 14.5006
14.6140 14.6140 14.9862 14.9862 16.1505 16.1505 16.3138 16.3138
16.7648 16.7648 16.8456 16.8456 20.7995 20.7995 24.5574 24.5574
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 0.9999 0.9999 0.0426 0.0426
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.1328 ( 2925 PWs) bands (ev):
-62.3690 -62.3690 -62.3438 -62.3438 -33.0405 -33.0405 -32.9772 -32.9772
-29.2591 -29.2591 -29.0999 -29.0999 -29.0761 -29.0761 -29.0639 -29.0639
1.8474 1.8474 1.8767 1.8767 9.0163 9.0163 9.3197 9.3197
9.3623 9.3623 10.8136 10.8136 10.8373 10.8373 11.7222 11.7222
12.9837 12.9837 13.8004 13.8004 13.9907 13.9907 14.6224 14.6224
14.6250 14.6250 14.7958 14.7958 15.7288 15.7288 15.8856 15.8856
17.5925 17.5925 17.6372 17.6372 21.2332 21.2332 24.1087 24.1089
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.2655 ( 2937 PWs) bands (ev):
-62.3612 -62.3612 -62.3516 -62.3516 -33.0201 -33.0201 -32.9960 -32.9960
-29.2044 -29.2044 -29.1344 -29.1344 -29.0888 -29.0888 -29.0751 -29.0751
1.8545 1.8545 1.8838 1.8838 9.2983 9.2983 9.3317 9.3317
9.7266 9.7266 10.7320 10.7320 10.8126 10.8126 10.8608 10.8608
13.4471 13.4471 13.6467 13.6467 13.7337 13.7337 14.2092 14.2092
14.8340 14.8340 14.9533 14.9533 15.3023 15.3023 15.4779 15.4779
18.7939 18.7939 18.8022 18.8022 22.3841 22.3842 22.4783 22.4785
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 16.2715 ev
! total energy = -494.63411219 Ry
Harris-Foulkes estimate = -494.63411219 Ry
estimated scf accuracy < 3.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -186.18863047 Ry
hartree contribution = 119.66298713 Ry
xc contribution = -72.76737286 Ry
ewald contribution = -355.34096841 Ry
smearing contrib. (-TS) = -0.00012759 Ry
convergence has been achieved in 8 iterations
Writing output data file RhSe.save
init_run : 0.97s CPU 1.03s WALL ( 1 calls)
electrons : 26.50s CPU 27.05s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.80s CPU 0.83s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 22.78s CPU 23.24s WALL ( 8 calls)
sum_band : 3.35s CPU 3.42s WALL ( 8 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.02s CPU 0.02s WALL ( 9 calls)
newd : 0.33s CPU 0.34s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.04s WALL ( 612 calls)
cegterg : 22.17s CPU 22.53s WALL ( 288 calls)
Called by sum_band:
sum_band:bec : 0.64s CPU 0.65s WALL ( 288 calls)
addusdens : 0.18s CPU 0.18s WALL ( 8 calls)
Called by *egterg:
h_psi : 13.52s CPU 13.76s WALL ( 1134 calls)
s_psi : 0.90s CPU 1.00s WALL ( 1134 calls)
g_psi : 0.04s CPU 0.03s WALL ( 810 calls)
cdiaghg : 6.50s CPU 6.53s WALL ( 1098 calls)
cegterg:over : 0.64s CPU 0.68s WALL ( 810 calls)
cegterg:upda : 0.44s CPU 0.48s WALL ( 810 calls)
cegterg:last : 0.21s CPU 0.20s WALL ( 288 calls)
cdiaghg:chol : 0.36s CPU 0.37s WALL ( 1098 calls)
cdiaghg:inve : 0.25s CPU 0.23s WALL ( 1098 calls)
cdiaghg:para : 0.38s CPU 0.39s WALL ( 2196 calls)
Called by h_psi:
h_psi:vloc : 12.03s CPU 12.21s WALL ( 1134 calls)
h_psi:vnl : 1.46s CPU 1.51s WALL ( 1134 calls)
add_vuspsi : 0.74s CPU 0.75s WALL ( 1134 calls)
General routines
calbec : 0.96s CPU 0.98s WALL ( 1422 calls)
fft : 0.07s CPU 0.06s WALL ( 263 calls)
ffts : 0.01s CPU 0.01s WALL ( 68 calls)
fftw : 13.25s CPU 13.51s WALL ( 212560 calls)
interpolate : 0.03s CPU 0.02s WALL ( 68 calls)
Parallel routines
fft_scatter : 5.12s CPU 5.18s WALL ( 212891 calls)
PWSCF : 30.18s CPU 39.42s WALL
This run was terminated on: 21:10:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=