Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:51:53
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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 30 15 4 4152 1485 232
Max 31 16 5 4179 1534 259
Sum 1111 559 163 150041 54223 8797
bravais-lattice index = 14
lattice parameter (alat) = 6.3400 a.u.
unit-cell volume = 1103.5718 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 3
number of electrons = 64.00
number of Kohn-Sham states= 76
kinetic-energy cutoff = 51.0000 Ry
charge density cutoff = 402.0000 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)= 6.340031 celldm(2)= 1.000000 celldm(3)= 5.000298
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 5.000298 )
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 0.199988 )
PseudoPot. # 1 for Sc read from file:
/users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: e27f768e72ba10e20459589e24f2b6a7
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1173 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 C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 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. # 3 for Al read from file:
/users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 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
Sc 11.00 44.95590 Sc( 1.00)
C 4.00 12.01070 C( 1.00)
Al 3.00 26.98150 Al( 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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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 ) ( 2.5001490 )
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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.0666627), wk = 0.0185185
k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1924501 0.0666627), wk = 0.1111111
k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3849002 0.0666627), wk = 0.1111111
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5773503 0.0666627), wk = 0.0555556
k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.2886751 0.0666627), wk = 0.1111111
k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.4811252 0.0666627), wk = 0.2222222
k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.5773503 0.0666627), wk = 0.0370370
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222
k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
Dense grid: 150041 G-vectors FFT dimensions: ( 45, 45, 216)
Smooth grid: 54223 G-vectors FFT dimensions: ( 30, 30, 150)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.45 Mb ( 386, 76)
NL pseudopotentials 1.05 Mb ( 193, 356)
Each V/rho on FFT grid 0.19 Mb ( 12150)
Each G-vector array 0.03 Mb ( 4167)
G-vector shells 0.02 Mb ( 1989)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.79 Mb ( 386, 304)
Each subspace H/S matrix 0.09 Mb ( 76, 76)
Each <psi_i|beta_j> matrix 0.83 Mb ( 356, 2, 76)
Arrays for rho mixing 1.48 Mb ( 12150, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 63.98104, renormalised to 64.00000
Starting wfc are 136 randomized atomic wfcs
total cpu time spent up to now is 5.0 secs
per-process dynamical memory: 41.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 9.2 secs
total energy = -299.28811092 Ry
Harris-Foulkes estimate = -301.85340110 Ry
estimated scf accuracy < 3.59378195 Ry
iteration # 2 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.62E-03, avg # of iterations = 5.0
total cpu time spent up to now is 14.7 secs
total energy = -297.89749480 Ry
Harris-Foulkes estimate = -302.42194176 Ry
estimated scf accuracy < 12.08870746 Ry
iteration # 3 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.62E-03, avg # of iterations = 5.7
total cpu time spent up to now is 20.3 secs
total energy = -300.25424342 Ry
Harris-Foulkes estimate = -301.96062127 Ry
estimated scf accuracy < 6.29854922 Ry
iteration # 4 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.62E-03, avg # of iterations = 3.5
total cpu time spent up to now is 24.7 secs
total energy = -300.88968640 Ry
Harris-Foulkes estimate = -301.01915664 Ry
estimated scf accuracy < 0.54194448 Ry
iteration # 5 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.47E-04, avg # of iterations = 6.9
total cpu time spent up to now is 29.8 secs
total energy = -300.89275226 Ry
Harris-Foulkes estimate = -300.96090747 Ry
estimated scf accuracy < 0.19244772 Ry
iteration # 6 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-04, avg # of iterations = 7.1
total cpu time spent up to now is 34.7 secs
total energy = -300.92821539 Ry
Harris-Foulkes estimate = -300.93110876 Ry
estimated scf accuracy < 0.00655785 Ry
iteration # 7 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.02E-05, avg # of iterations = 12.1
total cpu time spent up to now is 42.4 secs
total energy = -300.93616692 Ry
Harris-Foulkes estimate = -300.93653989 Ry
estimated scf accuracy < 0.00370187 Ry
iteration # 8 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.78E-06, avg # of iterations = 4.0
total cpu time spent up to now is 46.3 secs
total energy = -300.93539607 Ry
Harris-Foulkes estimate = -300.93635237 Ry
estimated scf accuracy < 0.00288308 Ry
iteration # 9 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.50E-06, avg # of iterations = 5.6
total cpu time spent up to now is 50.5 secs
total energy = -300.93566518 Ry
Harris-Foulkes estimate = -300.93570132 Ry
estimated scf accuracy < 0.00014559 Ry
iteration # 10 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.27E-07, avg # of iterations = 5.8
total cpu time spent up to now is 55.9 secs
total energy = -300.93577647 Ry
Harris-Foulkes estimate = -300.93578692 Ry
estimated scf accuracy < 0.00003677 Ry
iteration # 11 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.74E-08, avg # of iterations = 2.4
total cpu time spent up to now is 59.4 secs
total energy = -300.93577570 Ry
Harris-Foulkes estimate = -300.93577918 Ry
estimated scf accuracy < 0.00000873 Ry
iteration # 12 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-08, avg # of iterations = 4.5
total cpu time spent up to now is 64.0 secs
total energy = -300.93577886 Ry
Harris-Foulkes estimate = -300.93577922 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 13 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-09, avg # of iterations = 2.1
total cpu time spent up to now is 67.4 secs
total energy = -300.93577877 Ry
Harris-Foulkes estimate = -300.93577894 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 14 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.70E-10, avg # of iterations = 4.6
total cpu time spent up to now is 72.0 secs
total energy = -300.93577892 Ry
Harris-Foulkes estimate = -300.93577893 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 15 ecut= 51.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.88E-11, avg # of iterations = 3.1
total cpu time spent up to now is 76.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6751 PWs) bands (ev):
-39.3813 -39.3813 -39.3813 -39.3813 -18.3197 -18.3197 -18.3196 -18.3196
-17.8392 -17.8392 -17.8392 -17.8392 -17.7062 -17.7062 -17.7062 -17.7062
-3.8405 -3.8405 -3.7204 -3.7204 -2.6241 -2.6241 -1.9516 -1.9516
-1.6699 -1.6699 -0.9179 -0.9179 3.0935 3.0935 4.0291 4.0291
5.4349 5.4349 7.3703 7.3703 7.9421 7.9421 7.9489 7.9489
7.9913 7.9913 8.1200 8.1200 8.1228 8.1228 8.2221 8.2221
8.2332 8.2332 8.5099 8.5099 8.5160 8.5160 9.3284 9.3284
9.3386 9.3386 9.4650 9.4650 9.4741 9.4741 9.8418 9.8418
11.5611 11.5611 11.8325 11.8325 11.8328 11.8328 11.8362 11.8362
11.8362 11.8362 12.0543 12.0543
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3439 0.3439
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 0.0667 ( 6738 PWs) bands (ev):
-39.3813 -39.3813 -39.3813 -39.3813 -18.3196 -18.3196 -18.3196 -18.3196
-17.8392 -17.8392 -17.8392 -17.8392 -17.7062 -17.7062 -17.7062 -17.7062
-3.8145 -3.8145 -3.7551 -3.7551 -2.5103 -2.5103 -2.2254 -2.2254
-1.3760 -1.3760 -1.0511 -1.0511 3.2749 3.2749 3.7137 3.7137
5.8701 5.8701 6.6906 6.6906 7.9681 7.9681 7.9747 7.9747
8.0417 8.0417 8.0474 8.0474 8.3245 8.3245 8.3325 8.3325
8.4525 8.4525 8.4591 8.4591 8.6673 8.6673 9.3665 9.3665
9.3763 9.3763 9.4332 9.4332 9.4435 9.4435 9.4604 9.4604
11.7402 11.7402 11.8331 11.8331 11.8338 11.8338 11.8355 11.8355
11.8362 11.8362 11.9726 11.9726
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.1925-0.0000 ( 6779 PWs) bands (ev):
-39.3736 -39.3736 -39.3736 -39.3736 -18.3312 -18.3312 -18.3312 -18.3312
-17.8585 -17.8585 -17.8585 -17.8585 -17.7457 -17.7457 -17.7457 -17.7457
-3.4637 -3.4637 -3.3643 -3.3643 -2.2288 -2.2288 -1.6585 -1.6585
-1.3356 -1.3356 -0.7159 -0.7159 3.4918 3.4918 4.1732 4.1732
5.5736 5.5736 6.4964 6.4964 6.7225 6.7225 7.0823 7.0823
7.1619 7.1619 7.1859 7.1859 7.6262 7.6262 7.7937 7.7937
7.8817 7.8817 7.9717 7.9717 8.0085 8.0085 8.4287 8.4287
8.6916 8.6916 8.7220 8.7220 9.0151 9.0151 9.3785 9.3785
11.2698 11.2698 11.3992 11.3992 12.1805 12.1805 12.4211 12.4211
12.4271 12.4271 12.5223 12.5223
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.1925 0.0667 ( 6792 PWs) bands (ev):
-39.3736 -39.3736 -39.3736 -39.3736 -18.3312 -18.3312 -18.3312 -18.3312
-17.8585 -17.8585 -17.8585 -17.8585 -17.7458 -17.7458 -17.7457 -17.7457
-3.4417 -3.4417 -3.3924 -3.3924 -2.1296 -2.1296 -1.8811 -1.8811
-1.1000 -1.1000 -0.8265 -0.8265 3.6311 3.6311 3.9587 3.9587
5.8353 5.8353 6.2888 6.2888 6.7119 6.7119 6.8627 6.8627
7.2941 7.2941 7.5334 7.5334 7.6532 7.6532 7.6716 7.6716
7.7278 7.7278 7.8433 7.8433 8.1163 8.1163 8.3039 8.3039
8.8293 8.8293 8.9302 8.9302 8.9630 8.9630 9.2498 9.2498
11.3052 11.3052 11.3694 11.3694 12.2467 12.2467 12.4084 12.4084
12.4230 12.4230 12.4272 12.4272
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 6790 PWs) bands (ev):
-39.3581 -39.3581 -39.3581 -39.3581 -18.3690 -18.3690 -18.3689 -18.3689
-17.9081 -17.9081 -17.9080 -17.9080 -17.7960 -17.7960 -17.7959 -17.7959
-2.4478 -2.4478 -2.4023 -2.4023 -1.1956 -1.1956 -0.8986 -0.8986
-0.5824 -0.5824 -0.2937 -0.2937 4.0213 4.0213 4.0342 4.0342
4.1913 4.1913 4.2577 4.2577 5.1676 5.1676 5.2356 5.2356
5.7561 5.7561 5.9739 5.9739 7.0214 7.0214 7.1673 7.1673
7.2595 7.2595 7.5726 7.5726 7.7049 7.7049 8.1138 8.1138
8.1471 8.1471 8.4182 8.4182 8.5357 8.5357 8.5847 8.5847
10.2511 10.2511 10.5273 10.5273 12.2656 12.2656 12.7558 12.7558
13.1356 13.1356 13.1733 13.1734
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.0667 ( 6801 PWs) bands (ev):
-39.3581 -39.3581 -39.3581 -39.3581 -18.3690 -18.3690 -18.3690 -18.3690
-17.9081 -17.9081 -17.9081 -17.9081 -17.7960 -17.7960 -17.7960 -17.7960
-2.4371 -2.4371 -2.4144 -2.4144 -1.1401 -1.1401 -1.0027 -1.0027
-0.4799 -0.4799 -0.3465 -0.3465 4.0320 4.0320 4.0620 4.0620
4.1670 4.1670 4.2202 4.2202 5.2301 5.2301 5.2736 5.2736
5.7457 5.7457 5.8542 5.8542 7.0484 7.0484 7.1176 7.1176
7.4148 7.4148 7.6382 7.6382 7.6724 7.6724 7.8852 7.8852
8.3586 8.3586 8.4165 8.4165 8.4824 8.4824 8.5241 8.5241
10.3259 10.3259 10.4631 10.4631 12.3908 12.3908 12.6427 12.6427
13.1435 13.1435 13.1621 13.1621
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 6780 PWs) bands (ev):
-39.3504 -39.3504 -39.3504 -39.3504 -18.3959 -18.3959 -18.3958 -18.3958
-17.9351 -17.9351 -17.9350 -17.9350 -17.8093 -17.8093 -17.8092 -17.8092
-1.5818 -1.5818 -1.5689 -1.5689 -0.4680 -0.4680 -0.3839 -0.3839
-0.2431 -0.2431 -0.1585 -0.1585 3.0855 3.0855 3.1450 3.1450
3.1789 3.1789 3.6663 3.6663 3.9747 3.9747 4.9005 4.9005
5.9266 5.9266 5.9759 5.9759 6.7496 6.7496 6.9229 6.9229
6.9279 6.9279 7.3077 7.3077 7.7858 7.7858 7.9037 7.9037
7.9918 7.9918 8.1833 8.1833 8.2375 8.2375 8.4735 8.4735
9.8505 9.8505 10.1364 10.1364 11.9112 11.9112 12.5790 12.5790
12.7424 12.7424 13.4167 13.4168
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.2163 0.2163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0667 ( 6790 PWs) bands (ev):
-39.3504 -39.3504 -39.3504 -39.3504 -18.3959 -18.3959 -18.3959 -18.3959
-17.9351 -17.9351 -17.9351 -17.9351 -17.8093 -17.8093 -17.8093 -17.8093
-1.5786 -1.5786 -1.5722 -1.5722 -0.4514 -0.4514 -0.4113 -0.4113
-0.2156 -0.2156 -0.1753 -0.1753 3.1318 3.1318 3.1460 3.1460
3.2128 3.2128 3.4246 3.4246 4.2923 4.2923 4.7032 4.7032
5.9395 5.9395 5.9648 5.9648 6.7803 6.7803 6.8611 6.8611
7.1282 7.1282 7.4253 7.4253 7.5325 7.5325 7.6667 7.6667
8.2118 8.2118 8.2479 8.2479 8.2551 8.2551 8.4027 8.4027
9.9246 9.9246 10.0676 10.0676 12.0092 12.0092 12.2732 12.2732
13.1076 13.1076 13.4243 13.4244
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2887-0.0000 ( 6771 PWs) bands (ev):
-39.3620 -39.3620 -39.3620 -39.3620 -18.3559 -18.3559 -18.3559 -18.3559
-17.8882 -17.8882 -17.8882 -17.8882 -17.7952 -17.7952 -17.7951 -17.7951
-2.7608 -2.7608 -2.6984 -2.6984 -1.5049 -1.5049 -1.1267 -1.1267
-0.7741 -0.7741 -0.3956 -0.3956 4.1434 4.1434 4.2690 4.2690
4.8410 4.8410 5.1079 5.1079 5.6716 5.6716 5.8127 5.8127
5.9254 5.9254 6.3319 6.3319 6.8243 6.8243 6.8712 6.8712
7.2639 7.2639 7.3260 7.3260 7.3961 7.3961 7.8685 7.8685
7.9403 7.9403 8.0688 8.0688 8.6699 8.6699 8.8423 8.8423
11.5345 11.5345 11.7270 11.7270 11.7734 11.7734 11.8826 11.8826
13.0690 13.0690 13.0903 13.0903
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.1667 0.2887 0.0667 ( 6770 PWs) bands (ev):
-39.3620 -39.3620 -39.3620 -39.3620 -18.3559 -18.3559 -18.3559 -18.3559
-17.8882 -17.8882 -17.8882 -17.8882 -17.7952 -17.7952 -17.7951 -17.7951
-2.7464 -2.7464 -2.7152 -2.7152 -1.4352 -1.4352 -1.2621 -1.2621
-0.6377 -0.6377 -0.4645 -0.4645 4.1705 4.1705 4.2322 4.2322
4.9079 4.9079 5.0395 5.0395 5.7425 5.7425 5.8785 5.8785
5.8941 5.8941 6.1129 6.1129 6.8903 6.8903 6.9077 6.9077
7.3460 7.3460 7.3596 7.3596 7.4556 7.4556 7.7651 7.7651
7.9375 7.9375 7.9813 7.9813 8.7307 8.7307 8.8185 8.8185
11.5838 11.5838 11.7061 11.7061 11.7715 11.7715 11.8451 11.8451
13.1188 13.1188 13.1682 13.1682
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 6797 PWs) bands (ev):
-39.3504 -39.3504 -39.3504 -39.3504 -18.3882 -18.3882 -18.3882 -18.3882
-17.9184 -17.9184 -17.9183 -17.9183 -17.8348 -17.8348 -17.8348 -17.8348
-1.6755 -1.6755 -1.6661 -1.6661 -0.4782 -0.4782 -0.3533 -0.3533
-0.2579 -0.2579 -0.1340 -0.1340 3.6058 3.6058 3.6561 3.6561
3.6879 3.6879 3.9265 3.9265 4.4546 4.4546 4.9771 4.9771
5.7171 5.7171 5.7613 5.7613 5.8290 5.8290 6.0611 6.0611
6.6078 6.6078 6.6946 6.6946 7.1789 7.1789 7.3033 7.3033
7.4301 7.4301 8.0017 8.0017 8.0391 8.0391 8.5247 8.5247
11.0989 11.0989 11.2912 11.2912 12.2267 12.2267 12.7113 12.7113
12.8899 12.8899 13.1593 13.1593
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.1667 0.4811 0.0667 ( 6796 PWs) bands (ev):
-39.3504 -39.3504 -39.3504 -39.3504 -18.3882 -18.3882 -18.3882 -18.3882
-17.9184 -17.9184 -17.9184 -17.9184 -17.8348 -17.8348 -17.8348 -17.8348
-1.6733 -1.6733 -1.6683 -1.6683 -0.4567 -0.4567 -0.4009 -0.4009
-0.2105 -0.2105 -0.1552 -0.1552 3.6159 3.6159 3.6401 3.6401
3.7357 3.7357 3.8468 3.8468 4.5894 4.5894 4.8371 4.8371
5.7449 5.7449 5.7954 5.7954 5.8712 5.8712 6.0186 6.0186
6.6070 6.6070 6.6492 6.6492 7.2145 7.2145 7.2759 7.2759
7.5270 7.5270 7.7616 7.7616 8.2671 8.2671 8.4585 8.4585
11.1430 11.1430 11.2411 11.2411 12.3191 12.3191 12.5420 12.5420
12.9761 12.9761 13.0881 13.0881
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 6777 PWs) bands (ev):
-39.3465 -39.3465 -39.3465 -39.3465 -18.3932 -18.3932 -18.3932 -18.3932
-17.8999 -17.8999 -17.8998 -17.8998 -17.8829 -17.8829 -17.8829 -17.8829
-1.1591 -1.1591 -1.1550 -1.1550 -0.1443 -0.1443 -0.1433 -0.1433
-0.0383 -0.0383 -0.0368 -0.0368 3.8290 3.8290 3.8325 3.8325
4.1018 4.1018 4.1404 4.1404 4.1413 4.1413 4.2899 4.2899
4.6994 4.6994 4.7047 4.7047 5.0644 5.0644 5.8102 5.8102
6.0918 6.0918 6.6177 6.6177 6.6241 6.6241 6.7726 6.7726
7.2150 7.2150 7.2165 7.2165 8.4041 8.4041 8.4072 8.4072
12.3133 12.3133 12.3196 12.3196 12.3202 12.3202 12.3303 12.3303
12.6227 12.6227 12.9227 13.0316
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.0667 ( 6819 PWs) bands (ev):
-39.3465 -39.3465 -39.3465 -39.3465 -18.3933 -18.3933 -18.3933 -18.3933
-17.8999 -17.8999 -17.8999 -17.8999 -17.8830 -17.8830 -17.8830 -17.8830
-1.1591 -1.1591 -1.1550 -1.1550 -0.1443 -0.1443 -0.1433 -0.1433
-0.0384 -0.0384 -0.0368 -0.0368 3.8261 3.8261 3.8299 3.8299
4.1386 4.1386 4.1482 4.1482 4.1483 4.1483 4.2296 4.2296
4.6913 4.6913 4.6974 4.6974 5.2053 5.2053 5.5248 5.5248
6.3700 6.3700 6.6473 6.6473 6.6523 6.6523 6.6601 6.6601
7.1743 7.1743 7.1775 7.1775 8.4226 8.4226 8.4251 8.4251
12.1047 12.1047 12.1129 12.1129 12.5821 12.5821 12.5919 12.5919
12.7167 12.7167 12.8766 12.8766
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 9.8330 ev
! total energy = -300.93577892 Ry
Harris-Foulkes estimate = -300.93577893 Ry
estimated scf accuracy < 6.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -97.72224044 Ry
hartree contribution = 80.68901343 Ry
xc contribution = -79.00344543 Ry
ewald contribution = -204.89906453 Ry
smearing contrib. (-TS) = -0.00004195 Ry
convergence has been achieved in 15 iterations
Writing output data file ScxAlCx3.save
init_run : 2.52s CPU 2.79s WALL ( 1 calls)
electrons : 66.77s CPU 71.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.78s CPU 1.94s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 54.95s CPU 56.73s WALL ( 15 calls)
sum_band : 9.09s CPU 10.07s WALL ( 15 calls)
v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls)
v_h : 0.01s CPU 0.01s WALL ( 16 calls)
v_xc : 0.12s CPU 0.12s WALL ( 16 calls)
newd : 2.60s CPU 3.71s WALL ( 16 calls)
mix_rho : 0.10s CPU 0.10s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.29s WALL ( 434 calls)
cegterg : 51.35s CPU 51.92s WALL ( 210 calls)
Called by sum_band:
sum_band:bec : 1.96s CPU 2.00s WALL ( 210 calls)
addusdens : 1.28s CPU 2.19s WALL ( 15 calls)
Called by *egterg:
h_psi : 30.36s CPU 30.60s WALL ( 1280 calls)
s_psi : 3.60s CPU 3.63s WALL ( 1280 calls)
g_psi : 0.07s CPU 0.07s WALL ( 1056 calls)
cdiaghg : 13.28s CPU 13.38s WALL ( 1266 calls)
cegterg:over : 1.98s CPU 2.00s WALL ( 1056 calls)
cegterg:upda : 1.76s CPU 1.91s WALL ( 1056 calls)
cegterg:last : 0.52s CPU 0.58s WALL ( 219 calls)
cdiaghg:chol : 0.69s CPU 0.79s WALL ( 1266 calls)
cdiaghg:inve : 0.51s CPU 0.54s WALL ( 1266 calls)
cdiaghg:para : 0.91s CPU 0.95s WALL ( 2532 calls)
Called by h_psi:
h_psi:vloc : 21.97s CPU 22.41s WALL ( 1280 calls)
h_psi:vnl : 8.31s CPU 8.10s WALL ( 1280 calls)
add_vuspsi : 4.23s CPU 4.20s WALL ( 1280 calls)
General routines
calbec : 5.47s CPU 5.21s WALL ( 1490 calls)
fft : 0.29s CPU 0.26s WALL ( 480 calls)
ffts : 0.03s CPU 0.03s WALL ( 124 calls)
fftw : 23.75s CPU 24.10s WALL ( 212508 calls)
interpolate : 0.10s CPU 0.10s WALL ( 124 calls)
Parallel routines
fft_scatter : 7.46s CPU 7.93s WALL ( 213112 calls)
PWSCF : 1m12.53s CPU 1m20.35s WALL
This run was terminated on: 15:53:13 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=