Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:12
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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 50 19 5 2302 529 85
Max 51 20 6 2307 544 92
Sum 1813 685 199 82929 19255 3173
bravais-lattice index = 14
lattice parameter (alat) = 7.8046 a.u.
unit-cell volume = 545.4731 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 30.00
number of Kohn-Sham states= 38
kinetic-energy cutoff = 41.0000 Ry
charge density cutoff = 433.0000 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)= 7.804568 celldm(2)= 1.000000 celldm(3)= 1.324939
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 1.324939 )
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 0.754751 )
PseudoPot. # 1 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 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
Sb 5.00 121.76000 Sb( 1.00)
Pt 10.00 195.08400 Pt( 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 ) ( -0.6624697 )
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 ) ( 0.6624697 )
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 ) ( -0.6624697 )
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 ) ( -0.6624697 )
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 ) ( 0.6624697 )
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 ) ( 0.6624697 )
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 ) ( 0.6624697 )
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 ) ( -0.6624697 )
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 ) ( 0.6624697 )
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 ) ( 0.6624697 )
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 ) ( -0.6624697 )
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 ) ( -0.6624697 )
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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250
k( 2) = ( 0.0000000 0.0000000 0.1509503), wk = 0.0062500
k( 3) = ( 0.0000000 0.0000000 0.3019006), wk = 0.0062500
k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500
k( 5) = ( 0.0000000 0.1443376 0.1509503), wk = 0.0375000
k( 6) = ( 0.0000000 0.1443376 0.3019006), wk = 0.0375000
k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500
k( 8) = ( 0.0000000 0.2886751 0.1509503), wk = 0.0375000
k( 9) = ( 0.0000000 0.2886751 0.3019006), wk = 0.0375000
k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500
k( 11) = ( 0.0000000 0.4330127 0.1509503), wk = 0.0375000
k( 12) = ( 0.0000000 0.4330127 0.3019006), wk = 0.0375000
k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750
k( 14) = ( 0.0000000 -0.5773503 0.1509503), wk = 0.0187500
k( 15) = ( 0.0000000 -0.5773503 0.3019006), wk = 0.0187500
k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500
k( 17) = ( 0.1250000 0.2165064 0.1509503), wk = 0.0375000
k( 18) = ( 0.1250000 0.2165064 0.3019006), wk = 0.0375000
k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000
k( 20) = ( 0.1250000 0.3608439 0.1509503), wk = 0.0750000
k( 21) = ( 0.1250000 0.3608439 0.3019006), wk = 0.0750000
k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000
k( 23) = ( 0.1250000 0.5051815 0.1509503), wk = 0.0750000
k( 24) = ( 0.1250000 0.5051815 0.3019006), wk = 0.0750000
k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500
k( 26) = ( 0.2500000 0.4330127 0.1509503), wk = 0.0375000
k( 27) = ( 0.2500000 0.4330127 0.3019006), wk = 0.0375000
k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500
k( 29) = ( 0.2500000 0.5773503 0.1509503), wk = 0.0375000
k( 30) = ( 0.2500000 0.5773503 0.3019006), wk = 0.0375000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500
k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0187500
k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000
k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000
k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0187500
k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000
k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000
k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500
k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000
k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0093750
k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500
k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500
k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500
k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000
k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000
k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0375000
k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000
k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000
k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000
k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000
k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000
k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500
k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000
k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000
k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500
k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000
k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000
Dense grid: 82929 G-vectors FFT dimensions: ( 54, 54, 72)
Smooth grid: 19255 G-vectors FFT dimensions: ( 32, 32, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 140, 38)
NL pseudopotentials 0.15 Mb ( 70, 136)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.02 Mb ( 2304)
G-vector shells 0.01 Mb ( 1094)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.32 Mb ( 140, 152)
Each subspace H/S matrix 0.02 Mb ( 38, 38)
Each <psi_i|beta_j> matrix 0.16 Mb ( 136, 2, 38)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
Initial potential from superposition of free atoms
starting charge 29.99848, renormalised to 30.00000
Starting wfc are 52 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 44.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.73E-04, avg # of iterations = 4.6
total cpu time spent up to now is 7.3 secs
total energy = -170.23349459 Ry
Harris-Foulkes estimate = -170.30219043 Ry
estimated scf accuracy < 0.12752285 Ry
iteration # 2 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-04, avg # of iterations = 2.1
total cpu time spent up to now is 9.1 secs
total energy = -170.22905629 Ry
Harris-Foulkes estimate = -170.30945783 Ry
estimated scf accuracy < 0.16176573 Ry
iteration # 3 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-04, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
total energy = -170.26978037 Ry
Harris-Foulkes estimate = -170.27266022 Ry
estimated scf accuracy < 0.00857057 Ry
iteration # 4 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-05, avg # of iterations = 2.9
total cpu time spent up to now is 12.6 secs
total energy = -170.27133866 Ry
Harris-Foulkes estimate = -170.27138848 Ry
estimated scf accuracy < 0.00017560 Ry
iteration # 5 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.85E-07, avg # of iterations = 5.0
total cpu time spent up to now is 15.5 secs
total energy = -170.27148124 Ry
Harris-Foulkes estimate = -170.27148059 Ry
estimated scf accuracy < 0.00000430 Ry
iteration # 6 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 2.8
total cpu time spent up to now is 17.4 secs
total energy = -170.27148381 Ry
Harris-Foulkes estimate = -170.27148287 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 7 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 3.2
total cpu time spent up to now is 19.6 secs
total energy = -170.27148449 Ry
Harris-Foulkes estimate = -170.27148457 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 8 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.71E-10, avg # of iterations = 3.7
total cpu time spent up to now is 22.0 secs
total energy = -170.27148527 Ry
Harris-Foulkes estimate = -170.27148534 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 9 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.71E-10, avg # of iterations = 2.1
total cpu time spent up to now is 23.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2391 PWs) bands (ev):
-0.6554 -0.6554 3.2922 3.2922 5.2121 5.2121 6.1311 6.1311
6.1412 6.1412 6.2183 6.2183 7.4783 7.4783 7.8236 7.8236
8.4074 8.4074 9.0982 9.0982 9.9118 9.9118 10.4281 10.4281
11.6353 11.6353 12.6837 12.6837 13.1155 13.1155 14.6707 14.6707
14.7651 14.7651 15.8884 15.8884 16.0515 16.0516
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 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 0.1510 ( 2397 PWs) bands (ev):
-0.4447 -0.4447 2.3827 2.3827 6.2096 6.2096 6.2825 6.2825
6.3436 6.3436 6.4959 6.4959 7.4920 7.4920 7.9713 7.9713
8.3178 8.3178 8.6236 8.6236 9.5296 9.5296 9.9033 9.9033
12.1213 12.1213 12.3611 12.3611 13.3334 13.3334 13.5848 13.5848
15.4907 15.4907 15.7617 15.7617 15.8184 15.8184
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 0.5094 0.5094 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 0.3019 ( 2391 PWs) bands (ev):
0.1714 0.1714 1.1475 1.1475 6.6970 6.6970 6.8051 6.8051
7.1085 7.1085 7.2218 7.2218 7.4308 7.4308 7.7661 7.7661
8.4329 8.4329 8.4781 8.4781 8.9855 8.9855 9.0885 9.0885
11.0655 11.0655 11.7403 11.7403 13.8427 13.8427 14.4355 14.4355
15.0303 15.0303 15.3091 15.3091 16.8574 16.8574
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.0000 ( 2406 PWs) bands (ev):
-0.4642 -0.4642 3.0879 3.0879 5.4361 5.4361 6.1742 6.1742
6.1822 6.1822 6.4708 6.4708 7.3939 7.3939 7.7515 7.7515
8.3171 8.3171 9.0475 9.0475 9.8737 9.8737 10.3645 10.3645
10.9647 10.9647 12.0293 12.0293 12.9692 12.9692 14.1814 14.1814
14.8777 14.8777 15.8245 15.8245 16.1812 16.1813
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.1510 ( 2398 PWs) bands (ev):
-0.2586 -0.2586 2.3865 2.3865 5.8395 5.8395 6.3397 6.3397
6.4615 6.4615 6.9767 6.9767 7.3936 7.3936 7.8783 7.8783
8.1770 8.1770 8.6409 8.6409 9.4913 9.4913 9.8308 9.8308
11.6403 11.6403 12.1490 12.1490 12.6705 12.6705 13.8451 13.8451
14.6091 14.6091 15.5576 15.5576 16.5050 16.5050
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.3019 ( 2404 PWs) bands (ev):
0.3390 0.3390 1.2691 1.2691 6.4062 6.4062 6.7806 6.7806
7.0161 7.0161 7.1512 7.1512 7.6031 7.6031 7.6643 7.6643
8.3619 8.3619 8.5615 8.5615 8.9655 8.9655 9.0699 9.0699
11.2861 11.2861 11.9995 11.9995 13.1125 13.1125 13.9213 13.9213
14.0935 14.0935 14.8763 14.8763 16.9301 16.9301
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 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 ( 2414 PWs) bands (ev):
0.0879 0.0879 2.6856 2.6856 5.9160 5.9160 6.0456 6.0456
6.2826 6.2826 6.9334 6.9334 7.3217 7.3217 7.7521 7.7521
8.0769 8.0769 9.0683 9.0683 9.4205 9.4205 10.0310 10.0310
10.3738 10.3738 11.1239 11.1239 12.3286 12.3286 13.2704 13.2704
14.8019 14.8019 15.9758 15.9758 16.1728 16.1728
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 0.9192 0.9192 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.1510 ( 2416 PWs) bands (ev):
0.2758 0.2758 2.3449 2.3449 5.8647 5.8647 6.1822 6.1822
6.4105 6.4105 6.9854 6.9854 7.6939 7.6939 7.7620 7.7620
8.1403 8.1403 8.7467 8.7467 9.3392 9.3392 9.6514 9.6514
10.5107 10.5107 11.8247 11.8247 12.0833 12.0833 12.6600 12.6600
14.9176 14.9176 15.4081 15.4081 16.0250 16.0250
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.3019 ( 2417 PWs) bands (ev):
0.8076 0.8076 1.5776 1.5776 5.9839 5.9839 6.3408 6.3408
6.8546 6.8546 7.1388 7.1388 7.5491 7.5491 7.8582 7.8582
8.3542 8.3542 8.5862 8.5862 8.9963 8.9963 9.0699 9.0699
10.9781 10.9781 11.6449 11.6449 12.4038 12.4038 13.0252 13.0252
13.7642 13.7642 14.2549 14.2549 16.2675 16.2675
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 0.0432 0.0432 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 2410 PWs) bands (ev):
0.9081 0.9081 2.2888 2.2888 5.1287 5.1287 6.2153 6.2153
6.6502 6.6502 6.8595 6.8595 7.9561 7.9561 7.9887 7.9887
8.3309 8.3309 8.9200 8.9200 9.1914 9.1914 9.9178 9.9178
10.0165 10.0165 10.4359 10.4359 10.9720 10.9720 12.3016 12.3016
14.3955 14.3955 16.2459 16.2459 16.4364 16.4364
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 0.9880 0.9880
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.1510 ( 2418 PWs) bands (ev):
1.0555 1.0555 2.1966 2.1966 5.2781 5.2781 6.2494 6.2494
6.4762 6.4762 6.7887 6.7887 7.8524 7.8524 8.0325 8.0325
8.5180 8.5180 8.8373 8.8373 9.1524 9.1524 9.4481 9.4481
10.0587 10.0587 10.6401 10.6401 11.1917 11.1917 12.3878 12.3878
14.7441 14.7441 15.1563 15.1563 15.6453 15.6453
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 0.1273 0.1273
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.3019 ( 2421 PWs) bands (ev):
1.4396 1.4396 1.8905 1.8905 5.5396 5.5396 5.8201 5.8201
6.8392 6.8392 7.1365 7.1365 7.6137 7.6137 7.9001 7.9001
8.3823 8.3823 8.5460 8.5460 9.0987 9.0987 9.1725 9.1725
9.9738 9.9738 10.2594 10.2594 12.3129 12.3129 13.1067 13.1067
13.6594 13.6594 14.4094 14.4094 15.8092 15.8092
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 0.9730 0.9730 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 2414 PWs) bands (ev):
1.6194 1.6194 1.8882 1.8882 4.5659 4.5659 6.2042 6.2042
6.5845 6.5845 7.0319 7.0319 8.1893 8.1893 8.8368 8.8368
8.8445 8.8445 8.9244 8.9244 9.0459 9.0459 9.4308 9.4308
9.6867 9.6867 10.0001 10.0001 10.3642 10.3642 11.8320 11.8320
14.2708 14.2708 16.4934 16.4934 16.6464 16.6464
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.1510 ( 2420 PWs) bands (ev):
1.7038 1.7038 1.9151 1.9151 4.7275 4.7275 6.3222 6.3222
6.6497 6.6497 6.7366 6.7366 8.0946 8.0946 8.3430 8.3430
8.6418 8.6418 8.7608 8.7608 9.0800 9.0800 9.3541 9.3541
9.7776 9.7776 9.9838 9.9838 10.8940 10.8940 12.4077 12.4077
14.4045 14.4045 15.0532 15.0532 15.7008 15.7008
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 0.0329 0.0329
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.3019 ( 2426 PWs) bands (ev):
1.8657 1.8657 1.9422 1.9422 5.1559 5.1559 5.7983 5.7983
6.8243 6.8243 7.1248 7.1248 7.6619 7.6619 7.9083 7.9083
8.3735 8.3735 8.5235 8.5235 9.1686 9.1686 9.3123 9.3123
9.5289 9.5289 9.6498 9.6498 12.0189 12.0189 13.3725 13.3725
13.6061 13.6061 14.5804 14.5804 15.6516 15.6516
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.0000 ( 2420 PWs) bands (ev):
-0.0917 -0.0917 2.7988 2.7988 5.8554 5.8554 6.0440 6.0440
6.2351 6.2351 6.9325 6.9325 7.2872 7.2872 7.6893 7.6893
8.1110 8.1110 9.0574 9.0574 9.5796 9.5796 10.0784 10.0784
10.4081 10.4081 11.3589 11.3589 12.6168 12.6168 14.1763 14.1763
14.7252 14.7252 14.9297 14.9297 16.9124 16.9129
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165 0.1510 ( 2414 PWs) bands (ev):
0.1025 0.1025 2.3662 2.3662 5.8262 5.8262 6.2960 6.2960
6.3998 6.3998 7.1572 7.1572 7.5674 7.5674 7.6349 7.6349
8.1365 8.1365 8.7231 8.7231 9.3889 9.3889 9.7034 9.7034
10.7505 10.7505 11.7400 11.7400 12.4281 12.4281 13.6508 13.6508
13.8136 13.8136 15.5413 15.5413 16.8654 16.8654
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 0.0075 0.0075 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165 0.3019 ( 2416 PWs) bands (ev):
0.6579 0.6579 1.4849 1.4849 6.1011 6.1011 6.5518 6.5518
6.8556 6.8556 7.1454 7.1454 7.4607 7.4607 7.8442 7.8442
8.3752 8.3752 8.5884 8.5884 8.9753 8.9753 9.0654 9.0654
11.4598 11.4598 11.6808 11.6808 12.5738 12.5738 12.7967 12.7967
13.5248 13.5248 14.7365 14.7365 17.0783 17.0783
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.0000 ( 2424 PWs) bands (ev):
0.6027 0.6027 2.4444 2.4444 5.5315 5.5315 6.1884 6.1884
6.6521 6.6521 6.7506 6.7506 7.6981 7.6981 7.7691 7.7691
8.0583 8.0583 8.8536 8.8536 9.2095 9.2095 9.9626 9.9626
10.2023 10.2023 10.6411 10.6411 11.7412 11.7412 13.2778 13.2778
14.3623 14.3623 14.8053 14.8053 16.1281 16.1281
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.1510 ( 2427 PWs) bands (ev):
0.7678 0.7678 2.2757 2.2757 5.7143 5.7143 6.1383 6.1383
6.4071 6.4071 6.8914 6.8914 7.4830 7.4830 7.9294 7.9294
8.4684 8.4684 8.7727 8.7727 9.1845 9.1845 9.5351 9.5351
10.1454 10.1454 11.1097 11.1097 11.5486 11.5486 12.8476 12.8476
13.6863 13.6863 15.2981 15.2981 16.7058 16.7058
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.3019 ( 2414 PWs) bands (ev):
1.2163 1.2163 1.8015 1.8015 5.8634 5.8634 5.9560 5.9560
6.7938 6.7938 7.1070 7.1070 7.4084 7.4084 7.9362 7.9362
8.4196 8.4196 8.5503 8.5503 9.0420 9.0420 9.1482 9.1482
10.3767 10.3767 10.9489 10.9489 11.6644 11.6644 12.5486 12.5486
13.6526 13.6526 15.2938 15.2938 16.5789 16.5789
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052-0.0000 ( 2429 PWs) bands (ev):
1.4433 1.4433 2.0905 2.0905 4.7104 4.7104 6.1452 6.1452
6.5270 6.5270 7.1251 7.1251 7.8764 7.8764 8.1763 8.1763
8.4760 8.4760 8.9911 8.9911 9.3967 9.3967 9.6492 9.6492
9.9476 9.9476 10.3802 10.3802 10.4803 10.4803 12.3829 12.3829
13.9207 13.9207 14.9530 14.9530 15.8349 15.8349
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 0.1733 0.1733
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052 0.1510 ( 2427 PWs) bands (ev):
1.5458 1.5458 2.0788 2.0788 4.8993 4.8993 6.2179 6.2179
6.5917 6.5917 6.8668 6.8668 7.7626 7.7626 8.0398 8.0398
8.5116 8.5116 8.8731 8.8731 9.1882 9.1882 9.4995 9.4995
9.9822 9.9822 10.2180 10.2180 10.7097 10.7097 12.9210 12.9210
13.5072 13.5072 14.5863 14.5863 17.0341 17.0342
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052 0.3019 ( 2417 PWs) bands (ev):
1.7809 1.7809 1.9944 1.9944 5.3538 5.3538 5.8990 5.8990
6.7695 6.7695 7.0215 7.0215 7.5107 7.5107 7.8906 7.8906
8.3274 8.3274 8.5290 8.5290 9.0053 9.0053 9.3178 9.3178
9.7660 9.7660 9.9072 9.9072 11.4076 11.4076 12.3450 12.3450
14.3116 14.3116 15.7825 15.7825 16.0281 16.0281
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 0.7731 0.7731
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330-0.0000 ( 2426 PWs) bands (ev):
1.3421 1.3421 2.2171 2.2171 4.8925 4.8925 6.1054 6.1054
6.4135 6.4135 7.3340 7.3340 7.4532 7.4532 7.8003 7.8003
8.3377 8.3377 9.0788 9.0788 9.4153 9.4153 9.8608 9.8608
9.9514 9.9514 10.4443 10.4443 11.1978 11.1978 13.2710 13.2710
13.4411 13.4411 13.5840 13.5840 15.4163 15.4163
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330 0.1510 ( 2432 PWs) bands (ev):
1.4547 1.4547 2.1746 2.1746 5.1246 5.1246 6.1945 6.1945
6.3734 6.3734 7.1099 7.1099 7.3483 7.3483 7.8677 7.8677
8.4223 8.4223 8.9180 8.9180 9.2719 9.2719 9.5571 9.5571
10.0173 10.0173 10.5962 10.5962 10.9066 10.9066 12.2974 12.2974
13.4686 13.4686 14.9448 14.9448 16.4506 16.4506
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 0.9911 0.9911
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330 0.3019 ( 2415 PWs) bands (ev):
1.7277 1.7277 2.0155 2.0155 5.6261 5.6261 6.0242 6.0242
6.5663 6.5663 6.9632 6.9632 7.3600 7.3600 7.8815 7.8815
8.2946 8.2946 8.5007 8.5007 8.9468 8.9468 9.2962 9.2962
9.9812 9.9812 10.3047 10.3047 10.9744 10.9744 11.5619 11.5619
14.7134 14.7134 16.2480 16.2480 17.3751 17.3751
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5774-0.0000 ( 2438 PWs) bands (ev):
1.9201 1.9201 2.0022 2.0022 4.4376 4.4376 6.0310 6.0310
6.2681 6.2681 7.3355 7.3355 7.4833 7.4833 8.0809 8.0809
8.4243 8.4243 9.4207 9.4207 9.5060 9.5060 9.7565 9.7565
9.9205 9.9205 10.3906 10.3906 11.0352 11.0352 12.5945 12.5945
12.8349 12.8349 13.5812 13.5812 15.2879 15.2879
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5774 0.1510 ( 2434 PWs) bands (ev):
1.9507 1.9507 2.0338 2.0338 4.7366 4.7366 6.0884 6.0884
6.3125 6.3125 7.2909 7.2909 7.5025 7.5025 7.9436 7.9436
8.4413 8.4413 8.7119 8.7119 9.2515 9.2515 9.6622 9.6622
10.0122 10.0122 10.3756 10.3756 10.6784 10.6784 11.9383 11.9383
13.7736 13.7736 14.4487 14.4487 16.2392 16.2392
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5774 0.3019 ( 2424 PWs) bands (ev):
2.0018 2.0018 2.0847 2.0847 5.5330 5.5330 6.1239 6.1239
6.4169 6.4169 6.9653 6.9653 7.4398 7.4398 7.6860 7.6860
8.1067 8.1067 8.4438 8.4438 8.8141 8.8141 9.2848 9.2848
10.0307 10.0307 10.2096 10.2096 10.6891 10.6891 11.2122 11.2122
15.5696 15.5696 16.0957 16.0957 17.3800 17.3801
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 12.3616 ev
! total energy = -170.27148531 Ry
Harris-Foulkes estimate = -170.27148531 Ry
estimated scf accuracy < 5.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.77213856 Ry
hartree contribution = 22.45973203 Ry
xc contribution = -72.21837246 Ry
ewald contribution = -129.28478312 Ry
smearing contrib. (-TS) = -0.00020032 Ry
convergence has been achieved in 9 iterations
Writing output data file SbPt.save
init_run : 0.79s CPU 0.89s WALL ( 1 calls)
electrons : 20.19s CPU 20.67s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.52s CPU 0.56s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 15.93s CPU 16.33s WALL ( 10 calls)
sum_band : 3.40s CPU 3.45s WALL ( 10 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.04s CPU 0.04s WALL ( 10 calls)
newd : 0.84s CPU 0.88s WALL ( 10 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.04s WALL ( 630 calls)
cegterg : 15.12s CPU 15.39s WALL ( 300 calls)
Called by sum_band:
sum_band:bec : 1.19s CPU 1.21s WALL ( 300 calls)
addusdens : 0.64s CPU 0.64s WALL ( 10 calls)
Called by *egterg:
h_psi : 8.67s CPU 8.82s WALL ( 1291 calls)
s_psi : 0.74s CPU 0.79s WALL ( 1291 calls)
g_psi : 0.02s CPU 0.02s WALL ( 961 calls)
cdiaghg : 4.77s CPU 4.96s WALL ( 1231 calls)
cegterg:over : 0.44s CPU 0.43s WALL ( 961 calls)
cegterg:upda : 0.30s CPU 0.31s WALL ( 961 calls)
cegterg:last : 0.14s CPU 0.12s WALL ( 308 calls)
cdiaghg:chol : 0.26s CPU 0.28s WALL ( 1231 calls)
cdiaghg:inve : 0.12s CPU 0.14s WALL ( 1231 calls)
cdiaghg:para : 0.23s CPU 0.29s WALL ( 2462 calls)
Called by h_psi:
h_psi:vloc : 7.00s CPU 7.15s WALL ( 1291 calls)
h_psi:vnl : 1.66s CPU 1.65s WALL ( 1291 calls)
add_vuspsi : 0.89s CPU 0.91s WALL ( 1291 calls)
General routines
calbec : 0.92s CPU 0.94s WALL ( 1591 calls)
fft : 0.10s CPU 0.09s WALL ( 304 calls)
ffts : 0.01s CPU 0.01s WALL ( 80 calls)
fftw : 7.49s CPU 7.60s WALL ( 163088 calls)
interpolate : 0.04s CPU 0.03s WALL ( 80 calls)
Parallel routines
fft_scatter : 3.80s CPU 3.87s WALL ( 163472 calls)
PWSCF : 23.56s CPU 25.14s WALL
This run was terminated on: 21: 7:38 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=