Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:51:56
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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 25 13 4 3237 1145 190
Max 26 14 5 3274 1178 206
Sum 931 475 151 117457 41767 7051
bravais-lattice index = 14
lattice parameter (alat) = 6.4553 a.u.
unit-cell volume = 1177.8921 (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 = 41.0000 Ry
charge density cutoff = 327.0000 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)= 6.455304 celldm(2)= 1.000000 celldm(3)= 5.056206
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 5.056206 )
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 0.197777 )
PseudoPot. # 1 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
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 Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
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 1223 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
Al 3.00 26.98150 Al( 1.00)
C 4.00 12.01070 C( 1.00)
Y 11.00 88.90590 Y( 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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 ) ( 2.5281030 )
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 0.0659256), wk = 0.0185185
k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1924501 0.0659256), wk = 0.1111111
k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3849002 0.0659256), wk = 0.1111111
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5773503 0.0659256), wk = 0.0555556
k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.2886751 0.0659256), wk = 0.1111111
k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.4811252 0.0659256), wk = 0.2222222
k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.5773503 0.0659256), 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: 117457 G-vectors FFT dimensions: ( 40, 40, 192)
Smooth grid: 41767 G-vectors FFT dimensions: ( 27, 27, 135)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.36 Mb ( 312, 76)
NL pseudopotentials 0.85 Mb ( 156, 356)
Each V/rho on FFT grid 0.15 Mb ( 9600)
Each G-vector array 0.02 Mb ( 3266)
G-vector shells 0.01 Mb ( 1584)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.45 Mb ( 312, 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 1.17 Mb ( 9600, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 63.97803, renormalised to 64.00000
Starting wfc are 148 randomized atomic wfcs
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 59.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
total cpu time spent up to now is 8.5 secs
total energy = -270.62919967 Ry
Harris-Foulkes estimate = -273.01139389 Ry
estimated scf accuracy < 3.37531211 Ry
iteration # 2 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-03, avg # of iterations = 3.2
total cpu time spent up to now is 12.2 secs
total energy = -271.49856547 Ry
Harris-Foulkes estimate = -272.99112785 Ry
estimated scf accuracy < 3.15876126 Ry
iteration # 3 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-03, avg # of iterations = 2.1
total cpu time spent up to now is 15.4 secs
total energy = -272.07972469 Ry
Harris-Foulkes estimate = -272.10150021 Ry
estimated scf accuracy < 0.04931368 Ry
iteration # 4 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.71E-05, avg # of iterations = 7.0
total cpu time spent up to now is 20.4 secs
total energy = -272.09940279 Ry
Harris-Foulkes estimate = -272.10059196 Ry
estimated scf accuracy < 0.00632423 Ry
iteration # 5 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.88E-06, avg # of iterations = 4.2
total cpu time spent up to now is 23.9 secs
total energy = -272.09984107 Ry
Harris-Foulkes estimate = -272.10008669 Ry
estimated scf accuracy < 0.00049002 Ry
iteration # 6 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.66E-07, avg # of iterations = 4.6
total cpu time spent up to now is 27.9 secs
total energy = -272.09990864 Ry
Harris-Foulkes estimate = -272.10001688 Ry
estimated scf accuracy < 0.00033357 Ry
iteration # 7 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.21E-07, avg # of iterations = 2.0
total cpu time spent up to now is 30.8 secs
total energy = -272.09995674 Ry
Harris-Foulkes estimate = -272.09996294 Ry
estimated scf accuracy < 0.00001441 Ry
iteration # 8 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 3.1
total cpu time spent up to now is 34.4 secs
total energy = -272.09996073 Ry
Harris-Foulkes estimate = -272.09996113 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 9 ecut= 41.00 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 37.5 secs
total energy = -272.09996095 Ry
Harris-Foulkes estimate = -272.09996096 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.70E-11, avg # of iterations = 4.0
total cpu time spent up to now is 41.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5287 PWs) bands (ev):
-31.3042 -31.3042 -31.3041 -31.3041 -12.3296 -12.3296 -12.3295 -12.3295
-11.0096 -11.0096 -11.0094 -11.0094 -10.6045 -10.6045 -10.6045 -10.6045
-3.1077 -3.1077 -2.9270 -2.9270 -2.0085 -2.0085 -1.1077 -1.1077
-1.0855 -1.0855 -0.1649 -0.1649 3.7054 3.7054 4.6086 4.6086
5.8255 5.8255 7.6512 7.6512 8.1684 8.1684 8.1689 8.1689
8.2413 8.2413 8.2634 8.2634 8.2671 8.2671 8.6483 8.6483
8.6597 8.6597 8.8807 8.8807 8.8872 8.8872 9.4653 9.4653
9.4807 9.4807 9.6223 9.6223 9.6367 9.6367 10.0473 10.0473
12.1481 12.1481 12.9245 12.9245 12.9745 12.9745 12.9854 12.9854
12.9903 12.9904 12.9917 12.9917
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 0.3072 0.3072
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 0.0659 ( 5298 PWs) bands (ev):
-31.3042 -31.3042 -31.3041 -31.3041 -12.3296 -12.3296 -12.3295 -12.3295
-11.0095 -11.0095 -11.0095 -11.0095 -10.6045 -10.6045 -10.6045 -10.6045
-3.0711 -3.0711 -2.9831 -2.9831 -1.8659 -1.8659 -1.5254 -1.5254
-0.6582 -0.6582 -0.3061 -0.3061 3.8789 3.8789 4.2996 4.2996
6.2427 6.2427 7.0134 7.0134 8.1875 8.1875 8.1884 8.1884
8.2336 8.2336 8.2360 8.2360 8.7073 8.7073 8.7171 8.7171
8.8204 8.8204 8.8280 8.8280 8.8894 8.8894 9.5119 9.5119
9.5266 9.5266 9.5874 9.5874 9.6032 9.6032 9.6672 9.6672
12.4093 12.4093 12.7832 12.7832 12.9774 12.9774 12.9829 12.9829
12.9861 12.9861 12.9886 12.9886
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 ( 5243 PWs) bands (ev):
-31.2812 -31.2812 -31.2811 -31.2811 -12.3598 -12.3598 -12.3598 -12.3598
-11.0681 -11.0681 -11.0681 -11.0681 -10.7377 -10.7377 -10.7377 -10.7377
-2.7345 -2.7345 -2.6006 -2.6006 -1.5791 -1.5791 -0.8903 -0.8903
-0.7417 -0.7417 -0.0630 -0.0630 4.1300 4.1300 4.6434 4.6434
6.1044 6.1044 6.8222 6.8222 6.9693 6.9693 7.4200 7.4200
7.4373 7.4373 7.4890 7.4890 7.9498 7.9498 8.1083 8.1083
8.1931 8.1931 8.2074 8.2074 8.2191 8.2191 8.7467 8.7467
8.9303 8.9303 9.0534 9.0534 9.2500 9.2500 9.6454 9.6454
11.8395 11.8395 12.0235 12.0235 12.9030 12.9030 13.3955 13.3955
13.7791 13.7791 13.7830 13.7830
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 0.0659 ( 5253 PWs) bands (ev):
-31.2812 -31.2812 -31.2812 -31.2812 -12.3598 -12.3598 -12.3598 -12.3598
-11.0681 -11.0681 -11.0681 -11.0681 -10.7377 -10.7377 -10.7377 -10.7377
-2.7059 -2.7059 -2.6399 -2.6399 -1.4651 -1.4651 -1.1846 -1.1846
-0.4466 -0.4466 -0.1704 -0.1704 4.2398 4.2398 4.4903 4.4903
6.2962 6.2962 6.6494 6.6494 6.9948 6.9948 7.1573 7.1573
7.5967 7.5967 7.8060 7.8060 7.9277 7.9277 7.9793 7.9793
8.0662 8.0662 8.0973 8.0973 8.3893 8.3893 8.5958 8.5958
9.0609 9.0609 9.1982 9.1982 9.2446 9.2446 9.5273 9.5273
11.8868 11.8868 11.9781 11.9781 12.9917 12.9917 13.2194 13.2194
13.7804 13.7804 13.7823 13.7823
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 ( 5228 PWs) bands (ev):
-31.2348 -31.2348 -31.2348 -31.2348 -12.4735 -12.4735 -12.4735 -12.4735
-11.2194 -11.2194 -11.2193 -11.2193 -10.8772 -10.8772 -10.8772 -10.8772
-1.7618 -1.7618 -1.7234 -1.7234 -0.6053 -0.6053 -0.3271 -0.3271
-0.0698 -0.0698 0.2288 0.2288 4.3980 4.3980 4.5378 4.5378
4.7041 4.7041 4.7764 4.7764 5.4666 5.4666 5.7365 5.7365
6.0552 6.0552 6.6184 6.6184 7.3585 7.3585 7.6395 7.6395
7.7194 7.7194 7.8490 7.8490 7.9224 7.9224 8.3880 8.3880
8.5176 8.5176 8.7020 8.7020 8.9441 8.9441 9.0041 9.0041
10.5279 10.5279 10.8798 10.8798 12.6467 12.6467 13.1491 13.1491
13.6902 13.6902 14.1226 14.1226
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 0.0659 ( 5214 PWs) bands (ev):
-31.2348 -31.2348 -31.2348 -31.2348 -12.4735 -12.4735 -12.4735 -12.4735
-11.2194 -11.2194 -11.2194 -11.2194 -10.8772 -10.8772 -10.8772 -10.8772
-1.7527 -1.7527 -1.7335 -1.7335 -0.5556 -0.5556 -0.4293 -0.4293
0.0376 0.0376 0.1741 0.1741 4.4481 4.4481 4.5620 4.5620
4.6320 4.6320 4.7558 4.7558 5.4971 5.4971 5.6487 5.6487
6.2342 6.2342 6.5081 6.5081 7.3950 7.3950 7.5018 7.5018
7.8599 7.8599 7.9086 7.9086 7.9197 7.9197 8.1709 8.1709
8.7064 8.7064 8.7681 8.7681 8.8802 8.8802 8.9223 8.9223
10.6226 10.6226 10.7971 10.7971 12.7710 12.7710 13.0375 13.0375
13.7236 13.7236 14.0366 14.0366
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 ( 5206 PWs) bands (ev):
-31.2114 -31.2114 -31.2113 -31.2113 -12.5574 -12.5574 -12.5574 -12.5574
-11.2964 -11.2964 -11.2963 -11.2963 -10.9016 -10.9016 -10.9016 -10.9016
-1.0038 -1.0038 -0.9361 -0.9361 -0.2424 -0.2424 -0.0977 -0.0977
0.4468 0.4468 0.5144 0.5144 3.4773 3.4773 3.5663 3.5663
3.8634 3.8634 4.3060 4.3060 4.3347 4.3347 5.4957 5.4957
6.2879 6.2879 6.7406 6.7406 7.0803 7.0803 7.1561 7.1561
7.4132 7.4132 7.4415 7.4415 7.8580 7.8580 8.1748 8.1748
8.4155 8.4155 8.7076 8.7076 8.8720 8.8720 9.0103 9.0103
10.0526 10.0526 10.4211 10.4211 12.3017 12.3017 12.7288 12.7288
12.9400 12.9400 14.0867 14.0867
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
0.2305 0.2305 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 0.0659 ( 5198 PWs) bands (ev):
-31.2113 -31.2113 -31.2113 -31.2113 -12.5574 -12.5574 -12.5574 -12.5574
-11.2964 -11.2964 -11.2964 -11.2964 -10.9016 -10.9016 -10.9016 -10.9016
-0.9885 -0.9885 -0.9549 -0.9549 -0.2062 -0.2062 -0.1343 -0.1343
0.4655 0.4655 0.4990 0.4990 3.5350 3.5350 3.5827 3.5827
3.8468 3.8468 3.9634 3.9634 4.7882 4.7882 5.2565 5.2565
6.4030 6.4030 6.6242 6.6242 7.1201 7.1201 7.2376 7.2376
7.3568 7.3568 7.6756 7.6756 7.7020 7.7020 7.9613 7.9613
8.6025 8.6025 8.7802 8.7802 8.8076 8.8076 8.9419 8.9419
10.1497 10.1497 10.3323 10.3323 12.3468 12.3468 12.5026 12.5026
13.3100 13.3100 13.8086 13.8086
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
0.0002 0.0002 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 ( 5229 PWs) bands (ev):
-31.2464 -31.2464 -31.2464 -31.2464 -12.4323 -12.4323 -12.4323 -12.4323
-11.1569 -11.1569 -11.1568 -11.1568 -10.8886 -10.8886 -10.8886 -10.8886
-2.0537 -2.0537 -1.9938 -1.9938 -0.8343 -0.8343 -0.5408 -0.5408
-0.1627 -0.1627 0.0924 0.0924 4.6394 4.6394 4.7091 4.7091
5.4073 5.4073 5.5797 5.5797 5.9953 5.9953 6.1624 6.1624
6.1737 6.1737 6.7721 6.7721 7.1482 7.1482 7.3106 7.3106
7.6622 7.6622 7.7581 7.7581 7.7966 7.7966 8.0598 8.0598
8.3231 8.3231 8.3828 8.3828 8.9941 8.9941 9.2165 9.2165
11.9208 11.9208 12.3513 12.3513 12.4832 12.4832 12.5646 12.5646
13.9424 13.9424 14.2348 14.2349
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 0.0659 ( 5235 PWs) bands (ev):
-31.2464 -31.2464 -31.2464 -31.2464 -12.4323 -12.4323 -12.4323 -12.4323
-11.1569 -11.1569 -11.1568 -11.1568 -10.8886 -10.8886 -10.8886 -10.8886
-2.0397 -2.0397 -2.0099 -2.0099 -0.7760 -0.7760 -0.6371 -0.6371
-0.0750 -0.0750 0.0449 0.0449 4.6539 4.6539 4.6899 4.6899
5.4428 5.4428 5.5270 5.5270 6.0330 6.0330 6.1263 6.1263
6.2961 6.2961 6.5730 6.5730 7.2430 7.2430 7.3020 7.3020
7.6621 7.6621 7.7137 7.7137 7.9391 7.9391 8.0924 8.0924
8.2729 8.2729 8.2795 8.2795 9.0648 9.0648 9.1754 9.1754
12.0014 12.0014 12.2059 12.2059 12.5266 12.5266 12.5766 12.5766
14.0063 14.0063 14.1591 14.1591
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 ( 5208 PWs) bands (ev):
-31.2114 -31.2114 -31.2114 -31.2114 -12.5306 -12.5306 -12.5306 -12.5306
-11.2548 -11.2548 -11.2548 -11.2548 -10.9856 -10.9856 -10.9856 -10.9856
-1.0650 -1.0650 -1.0296 -1.0296 -0.1186 -0.1186 0.1023 0.1023
0.2369 0.2369 0.4313 0.4313 4.0618 4.0618 4.0825 4.0825
4.2997 4.2997 4.3734 4.3734 4.8428 4.8428 5.3683 5.3683
6.2309 6.2309 6.2542 6.2542 6.3162 6.3162 6.6568 6.6568
6.9797 6.9797 7.1531 7.1531 7.5489 7.5489 7.7233 7.7233
7.7382 7.7382 8.3919 8.3919 8.4934 8.4934 8.9807 8.9807
11.4446 11.4446 11.7340 11.7340 12.6646 12.6646 13.3411 13.3411
13.5833 13.5833 14.1951 14.1951
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 0.0659 ( 5209 PWs) bands (ev):
-31.2114 -31.2114 -31.2114 -31.2114 -12.5306 -12.5306 -12.5306 -12.5306
-11.2548 -11.2548 -11.2548 -11.2548 -10.9856 -10.9856 -10.9856 -10.9856
-1.0567 -1.0567 -1.0388 -1.0388 -0.0798 -0.0798 0.0188 0.0188
0.3142 0.3142 0.3996 0.3996 4.0590 4.0590 4.0857 4.0857
4.2971 4.2971 4.3503 4.3503 4.9689 4.9689 5.2225 5.2225
6.2377 6.2377 6.2576 6.2576 6.4135 6.4135 6.6042 6.6042
6.9976 6.9976 7.0996 7.0996 7.6177 7.6177 7.7066 7.7066
7.8196 7.8196 8.0898 8.0898 8.7458 8.7458 8.9242 8.9242
11.5084 11.5084 11.6535 11.6535 12.7743 12.7743 13.0604 13.0604
13.8696 13.8696 14.1143 14.1143
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 ( 5214 PWs) bands (ev):
-31.1997 -31.1997 -31.1996 -31.1996 -12.5425 -12.5425 -12.5425 -12.5425
-11.2484 -11.2484 -11.2484 -11.2484 -11.0875 -11.0875 -11.0875 -11.0875
-0.5676 -0.5676 -0.5641 -0.5641 0.2674 0.2674 0.2912 0.2912
0.3470 0.3470 0.3723 0.3723 4.2324 4.2324 4.2572 4.2572
4.6030 4.6030 4.6040 4.6040 4.7038 4.7038 4.9766 4.9766
5.0121 5.0121 5.0584 5.0584 5.5454 5.5454 6.5684 6.5684
6.5713 6.5713 7.1157 7.1157 7.1351 7.1351 7.4518 7.4518
7.5949 7.5949 7.6228 7.6228 8.7482 8.7482 8.7781 8.7781
12.9753 12.9753 12.9910 12.9910 13.0107 13.0107 13.0120 13.0120
13.0362 13.0362 13.5252 13.5252
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 0.0659 ( 5208 PWs) bands (ev):
-31.1997 -31.1997 -31.1996 -31.1996 -12.5425 -12.5425 -12.5425 -12.5425
-11.2484 -11.2484 -11.2484 -11.2484 -11.0875 -11.0875 -11.0875 -11.0875
-0.5676 -0.5676 -0.5640 -0.5640 0.2666 0.2666 0.2903 0.2903
0.3479 0.3479 0.3733 0.3733 4.2229 4.2229 4.2432 4.2432
4.6261 4.6261 4.6363 4.6363 4.7514 4.7514 4.8778 4.8778
4.9977 4.9977 5.0380 5.0380 5.7339 5.7339 6.1211 6.1211
7.0027 7.0027 7.1169 7.1169 7.1378 7.1378 7.3312 7.3312
7.5903 7.5903 7.6224 7.6224 8.7511 8.7511 8.7797 8.7797
12.7111 12.7111 12.7139 12.7139 13.1405 13.1405 13.3767 13.3767
13.4166 13.4166 13.4319 13.4319
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 10.0362 ev
! total energy = -272.09996096 Ry
Harris-Foulkes estimate = -272.09996096 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -52.72747138 Ry
hartree contribution = 60.66901172 Ry
xc contribution = -79.87547628 Ry
ewald contribution = -200.16598335 Ry
smearing contrib. (-TS) = -0.00004166 Ry
convergence has been achieved in 10 iterations
Writing output data file YxAlCx3.save
init_run : 2.12s CPU 2.60s WALL ( 1 calls)
electrons : 35.29s CPU 37.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.71s CPU 1.80s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 28.31s CPU 29.40s WALL ( 10 calls)
sum_band : 5.38s CPU 5.43s WALL ( 10 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 11 calls)
v_h : 0.00s CPU 0.00s WALL ( 11 calls)
v_xc : 0.06s CPU 0.06s WALL ( 11 calls)
newd : 1.57s CPU 1.62s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.14s WALL ( 294 calls)
cegterg : 26.42s CPU 26.75s WALL ( 140 calls)
Called by sum_band:
sum_band:bec : 1.35s CPU 1.34s WALL ( 140 calls)
addusdens : 0.94s CPU 0.94s WALL ( 10 calls)
Called by *egterg:
h_psi : 16.36s CPU 16.65s WALL ( 648 calls)
s_psi : 2.29s CPU 2.26s WALL ( 648 calls)
g_psi : 0.05s CPU 0.03s WALL ( 494 calls)
cdiaghg : 6.62s CPU 6.67s WALL ( 634 calls)
cegterg:over : 0.96s CPU 0.99s WALL ( 494 calls)
cegterg:upda : 0.76s CPU 0.79s WALL ( 494 calls)
cegterg:last : 0.28s CPU 0.27s WALL ( 140 calls)
cdiaghg:chol : 0.37s CPU 0.39s WALL ( 634 calls)
cdiaghg:inve : 0.31s CPU 0.26s WALL ( 634 calls)
cdiaghg:para : 0.43s CPU 0.48s WALL ( 1268 calls)
Called by h_psi:
h_psi:vloc : 11.62s CPU 11.84s WALL ( 648 calls)
h_psi:vnl : 4.66s CPU 4.76s WALL ( 648 calls)
add_vuspsi : 2.53s CPU 2.52s WALL ( 648 calls)
General routines
calbec : 2.90s CPU 3.01s WALL ( 788 calls)
fft : 0.11s CPU 0.12s WALL ( 325 calls)
ffts : 0.00s CPU 0.01s WALL ( 84 calls)
fftw : 12.51s CPU 12.78s WALL ( 143832 calls)
interpolate : 0.05s CPU 0.05s WALL ( 84 calls)
Parallel routines
fft_scatter : 4.66s CPU 4.90s WALL ( 144241 calls)
PWSCF : 40.50s CPU 48.59s WALL
This run was terminated on: 15:52:44 5Jan2017
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JOB DONE.
=------------------------------------------------------------------------------=