Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:59
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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 53 23 6 1577 431 70
Max 54 24 7 1582 448 75
Sum 1941 829 249 56871 15745 2647
bravais-lattice index = 14
lattice parameter (alat) = 7.5098 a.u.
unit-cell volume = 373.3296 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 34.00
number of Kohn-Sham states= 42
kinetic-energy cutoff = 46.0000 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)= 7.509771 celldm(2)= 1.000000 celldm(3)= 0.881480
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.881480 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 1.134456 )
PseudoPot. # 1 for Cu read from file:
/users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: bfb9b73be46f5385f72b338ff57911ad
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 1199 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
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
Cu 11.00 63.54600 Cu( 1.00)
Pt 10.00 195.08400 Pt( 1.00)
Al 3.00 26.98150 Al( 1.00)
16 Sym. Ops., with inversion, found
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 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683
k( 2) = ( 0.0000000 0.0000000 0.1620652), wk = 0.0079365
k( 3) = ( 0.0000000 0.0000000 0.3241303), wk = 0.0079365
k( 4) = ( 0.0000000 0.0000000 0.4861955), wk = 0.0079365
k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730
k( 6) = ( 0.0000000 0.1666667 0.1620652), wk = 0.0317460
k( 7) = ( 0.0000000 0.1666667 0.3241303), wk = 0.0317460
k( 8) = ( 0.0000000 0.1666667 0.4861955), wk = 0.0317460
k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730
k( 10) = ( 0.0000000 0.3333333 0.1620652), wk = 0.0317460
k( 11) = ( 0.0000000 0.3333333 0.3241303), wk = 0.0317460
k( 12) = ( 0.0000000 0.3333333 0.4861955), wk = 0.0317460
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365
k( 14) = ( 0.0000000 -0.5000000 0.1620652), wk = 0.0158730
k( 15) = ( 0.0000000 -0.5000000 0.3241303), wk = 0.0158730
k( 16) = ( 0.0000000 -0.5000000 0.4861955), wk = 0.0158730
k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730
k( 18) = ( 0.1666667 0.1666667 0.1620652), wk = 0.0317460
k( 19) = ( 0.1666667 0.1666667 0.3241303), wk = 0.0317460
k( 20) = ( 0.1666667 0.1666667 0.4861955), wk = 0.0317460
k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460
k( 22) = ( 0.1666667 0.3333333 0.1620652), wk = 0.0634921
k( 23) = ( 0.1666667 0.3333333 0.3241303), wk = 0.0634921
k( 24) = ( 0.1666667 0.3333333 0.4861955), wk = 0.0634921
k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730
k( 26) = ( 0.1666667 -0.5000000 0.1620652), wk = 0.0317460
k( 27) = ( 0.1666667 -0.5000000 0.3241303), wk = 0.0317460
k( 28) = ( 0.1666667 -0.5000000 0.4861955), wk = 0.0317460
k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730
k( 30) = ( 0.3333333 0.3333333 0.1620652), wk = 0.0317460
k( 31) = ( 0.3333333 0.3333333 0.3241303), wk = 0.0317460
k( 32) = ( 0.3333333 0.3333333 0.4861955), wk = 0.0317460
k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730
k( 34) = ( 0.3333333 -0.5000000 0.1620652), wk = 0.0317460
k( 35) = ( 0.3333333 -0.5000000 0.3241303), wk = 0.0317460
k( 36) = ( 0.3333333 -0.5000000 0.4861955), wk = 0.0317460
k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683
k( 38) = ( -0.5000000 -0.5000000 0.1620652), wk = 0.0079365
k( 39) = ( -0.5000000 -0.5000000 0.3241303), wk = 0.0079365
k( 40) = ( -0.5000000 -0.5000000 0.4861955), wk = 0.0079365
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365
k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730
k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460
k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460
k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460
k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730
k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0079365
k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730
k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730
k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730
k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730
k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460
k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460
k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460
k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0317460
k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921
k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921
k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921
k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730
k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460
k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460
k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460
k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730
k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460
k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460
k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460
k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683
k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365
k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365
k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365
Dense grid: 56871 G-vectors FFT dimensions: ( 50, 50, 45)
Smooth grid: 15745 G-vectors FFT dimensions: ( 36, 36, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 120, 42)
NL pseudopotentials 0.12 Mb ( 60, 136)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.01 Mb ( 1580)
G-vector shells 0.01 Mb ( 723)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.31 Mb ( 120, 168)
Each subspace H/S matrix 0.03 Mb ( 42, 42)
Each <psi_i|beta_j> matrix 0.17 Mb ( 136, 2, 42)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Initial potential from superposition of free atoms
starting charge 33.99716, renormalised to 34.00000
Starting wfc are 62 randomized atomic wfcs
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 45.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.20E-04, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -258.20087778 Ry
Harris-Foulkes estimate = -258.40125632 Ry
estimated scf accuracy < 0.29094341 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.56E-04, avg # of iterations = 3.0
total cpu time spent up to now is 11.7 secs
total energy = -258.24589383 Ry
Harris-Foulkes estimate = -258.41118144 Ry
estimated scf accuracy < 0.33012283 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.56E-04, avg # of iterations = 2.1
total cpu time spent up to now is 14.0 secs
total energy = -258.30836448 Ry
Harris-Foulkes estimate = -258.32708650 Ry
estimated scf accuracy < 0.04833061 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 2.4
total cpu time spent up to now is 16.2 secs
total energy = -258.31839155 Ry
Harris-Foulkes estimate = -258.32297470 Ry
estimated scf accuracy < 0.01611562 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.74E-05, avg # of iterations = 2.5
total cpu time spent up to now is 18.3 secs
total energy = -258.32101505 Ry
Harris-Foulkes estimate = -258.32113212 Ry
estimated scf accuracy < 0.00039196 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-06, avg # of iterations = 5.0
total cpu time spent up to now is 22.2 secs
total energy = -258.32129851 Ry
Harris-Foulkes estimate = -258.32131355 Ry
estimated scf accuracy < 0.00011128 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.27E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.0 secs
total energy = -258.32126219 Ry
Harris-Foulkes estimate = -258.32129979 Ry
estimated scf accuracy < 0.00007062 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.08E-07, avg # of iterations = 2.1
total cpu time spent up to now is 26.4 secs
total energy = -258.32127994 Ry
Harris-Foulkes estimate = -258.32128410 Ry
estimated scf accuracy < 0.00000999 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-08, avg # of iterations = 2.3
total cpu time spent up to now is 28.6 secs
total energy = -258.32128194 Ry
Harris-Foulkes estimate = -258.32128192 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 10 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.52E-10, avg # of iterations = 3.2
total cpu time spent up to now is 31.4 secs
total energy = -258.32128186 Ry
Harris-Foulkes estimate = -258.32128201 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 11 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.52E-10, avg # of iterations = 2.1
total cpu time spent up to now is 33.6 secs
total energy = -258.32128193 Ry
Harris-Foulkes estimate = -258.32128194 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.25E-11, avg # of iterations = 3.5
total cpu time spent up to now is 36.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1963 PWs) bands (ev):
4.1363 4.1363 8.0414 8.0414 9.0017 9.0017 9.0032 9.0032
9.5019 9.5019 10.0699 10.0699 10.1182 10.1182 12.0385 12.0385
12.2252 12.2252 12.5908 12.5908 13.2143 13.2143 13.2368 13.2368
13.8031 13.8031 14.0890 14.0890 14.1360 14.1360 14.4762 14.4762
14.5105 14.5105 15.1532 15.1532 16.5768 16.5768 19.9719 19.9719
21.1974 21.1974
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1621 ( 1975 PWs) bands (ev):
4.4255 4.4255 8.1578 8.1578 9.0056 9.0056 9.0663 9.0663
9.5403 9.5403 10.0346 10.0346 10.2026 10.2026 11.8081 11.8081
11.9819 11.9819 12.4743 12.4743 13.1294 13.1294 13.2166 13.2166
13.5115 13.5115 13.6158 13.6158 14.1866 14.1866 15.0577 15.0577
15.1119 15.1119 15.4738 15.4738 15.7535 15.7535 19.9299 19.9299
20.6537 20.6537
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 0.0001 0.0001
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 0.3241 ( 1970 PWs) bands (ev):
5.2480 5.2480 8.4344 8.4344 8.8484 8.8484 9.2216 9.2216
9.3656 9.3656 9.8015 9.8015 10.8488 10.8488 11.5807 11.5807
11.7794 11.7794 12.3045 12.3045 12.6877 12.6877 12.9571 12.9571
13.0103 13.0103 13.4660 13.4660 13.8892 13.8892 14.0258 14.0258
15.0951 15.0951 16.6312 16.6312 17.4511 17.4511 19.4400 19.4400
19.7871 19.7871
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.4862 ( 1978 PWs) bands (ev):
6.3904 6.3904 8.1322 8.1322 8.7056 8.7056 9.1590 9.1590
9.3670 9.3670 9.6018 9.6018 11.5916 11.5916 11.6134 11.6134
11.8410 11.8410 12.0142 12.0142 12.1727 12.1727 12.6068 12.6068
12.6943 12.6943 13.1302 13.1302 13.4616 13.4616 13.9293 13.9293
15.1077 15.1077 18.0089 18.0089 18.6198 18.6198 19.3079 19.3079
19.7552 19.7552
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 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667-0.0000 ( 1980 PWs) bands (ev):
4.4469 4.4469 8.2104 8.2104 9.1546 9.1546 9.1695 9.1695
9.4720 9.4720 10.0869 10.0869 10.2266 10.2266 11.8850 11.8850
12.0669 12.0669 12.4205 12.4205 12.7060 12.7060 13.1324 13.1324
13.2878 13.2878 13.7108 13.7108 13.8212 13.8212 13.8804 13.8804
14.3336 14.3336 15.9952 15.9952 17.4921 17.4921 20.1032 20.1032
22.1452 22.1452
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.1621 ( 1966 PWs) bands (ev):
4.7312 4.7312 8.3212 8.3212 9.1719 9.1719 9.2236 9.2236
9.5526 9.5526 10.0900 10.0900 10.1979 10.1979 11.6037 11.6037
11.8454 11.8454 12.4741 12.4741 12.7183 12.7183 13.0534 13.0534
13.1468 13.1468 13.3509 13.3509 13.8219 13.8219 14.2692 14.2692
14.6343 14.6343 16.3990 16.3990 16.5451 16.5451 20.1587 20.1587
21.7026 21.7026
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.3241 ( 1956 PWs) bands (ev):
5.5396 5.5396 8.5890 8.5890 8.9867 8.9867 9.3176 9.3176
9.4559 9.4559 9.8667 9.8667 10.7453 10.7453 11.3834 11.3834
11.7760 11.7760 12.1438 12.1438 12.4492 12.4492 12.7713 12.7713
12.9519 12.9519 13.3654 13.3654 13.6764 13.6764 14.3027 14.3027
14.5691 14.5691 15.8429 15.8429 17.8968 17.8968 19.7302 19.7302
20.7077 20.7077
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1667 0.4862 ( 1969 PWs) bands (ev):
6.6848 6.6848 8.2036 8.2036 8.8727 8.8727 9.1642 9.1642
9.5234 9.5234 9.6520 9.6520 11.3724 11.3724 11.4961 11.4961
11.7382 11.7382 11.9326 11.9326 12.2334 12.2334 12.5590 12.5590
12.8389 12.8389 13.2807 13.2807 13.4553 13.4553 13.7495 13.7495
14.3679 14.3679 16.8320 16.8320 18.5939 18.5939 19.2210 19.2210
19.7377 19.7377
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333-0.0000 ( 1960 PWs) bands (ev):
5.3282 5.3282 8.0667 8.0667 9.3204 9.3204 9.6410 9.6410
9.7345 9.7345 10.2461 10.2461 10.4954 10.4954 11.4993 11.4993
11.5537 11.5537 11.7553 11.7553 12.1199 12.1199 12.6875 12.6875
12.9012 12.9012 13.0209 13.0209 13.1401 13.1401 13.3303 13.3303
14.2613 14.2613 17.3232 17.3232 19.2824 19.2824 19.7814 19.7814
20.7990 20.7990
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333 0.1621 ( 1950 PWs) bands (ev):
5.5926 5.5926 8.2257 8.2257 9.4492 9.4492 9.6143 9.6143
9.7845 9.7845 10.2156 10.2156 10.4574 10.4574 11.1227 11.1227
11.5639 11.5639 11.7513 11.7513 12.2150 12.2150 12.5000 12.5000
12.7915 12.7915 13.0651 13.0651 13.2232 13.2232 13.6626 13.6626
14.0155 14.0155 17.8586 17.8586 17.9406 17.9406 20.0431 20.0431
21.2327 21.2327
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333 0.3241 ( 1967 PWs) bands (ev):
6.3348 6.3348 8.5585 8.5585 9.3141 9.3141 9.5913 9.5913
9.8272 9.8272 10.2026 10.2026 10.6077 10.6077 10.9144 10.9144
11.3620 11.3620 11.7749 11.7749 12.2272 12.2272 12.5440 12.5440
12.7293 12.7293 12.9559 12.9559 13.2096 13.2096 13.6028 13.6028
14.2044 14.2044 16.0481 16.0481 18.9868 18.9868 19.2024 19.2024
20.4496 20.4496
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3333 0.4862 ( 1982 PWs) bands (ev):
7.3905 7.3905 8.4528 8.4528 8.8868 8.8868 9.4916 9.4916
9.8532 9.8532 10.0579 10.0579 11.0323 11.0323 11.1453 11.1453
11.3866 11.3866 11.7038 11.7038 12.3696 12.3696 12.6096 12.6096
12.6691 12.6691 12.9534 12.9534 13.2305 13.2305 13.3832 13.3832
14.0044 14.0044 15.3756 15.3756 16.9689 16.9689 20.3367 20.3367
21.0128 21.0128
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 1940 PWs) bands (ev):
6.3296 6.3296 7.1096 7.1096 9.6143 9.6143 10.0554 10.0554
10.1337 10.1337 10.4659 10.4659 10.7099 10.7099 10.7539 10.7539
11.3786 11.3786 11.5471 11.5471 11.8790 11.8790 12.4320 12.4320
12.5247 12.5247 12.6226 12.6226 12.8066 12.8066 13.3127 13.3127
14.2447 14.2447 18.5046 18.5046 19.3870 19.3870 19.5487 19.5487
21.1564 21.1564
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.1621 ( 1958 PWs) bands (ev):
6.5391 6.5391 7.3674 7.3674 9.7395 9.7395 9.9139 9.9139
10.3002 10.3002 10.4213 10.4213 10.6394 10.6394 10.7010 10.7010
11.1935 11.1935 11.4004 11.4004 11.8826 11.8826 12.1207 12.1207
12.7093 12.7093 12.8501 12.8501 13.0021 13.0021 13.3498 13.3498
13.9465 13.9465 18.9487 18.9487 19.2006 19.2006 19.8544 19.8544
20.1195 20.1197
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.3241 ( 1956 PWs) bands (ev):
7.0980 7.0980 8.0277 8.0277 9.5457 9.5457 9.9129 9.9129
10.1936 10.1936 10.4437 10.4437 10.6206 10.6206 10.8301 10.8301
11.1022 11.1022 11.1501 11.1501 11.9429 11.9429 12.0938 12.0938
12.7534 12.7534 12.8516 12.8516 13.1281 13.1281 13.4550 13.4550
13.7311 13.7311 17.2466 17.2466 17.5478 17.5478 20.1422 20.1422
20.7738 20.7738
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5000 0.4862 ( 1970 PWs) bands (ev):
7.7821 7.7821 8.6549 8.6549 8.9779 8.9779 9.8542 9.8542
10.0092 10.0092 10.4979 10.4979 10.7396 10.7396 10.9873 10.9873
11.1199 11.1199 11.2777 11.2777 12.0894 12.0894 12.4623 12.4623
12.5561 12.5561 12.8502 12.8502 12.9825 12.9825 13.2433 13.2433
14.1453 14.1453 15.4746 15.4746 15.8799 15.8799 21.4131 21.4131
21.8391 21.8391
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667-0.0000 ( 1949 PWs) bands (ev):
4.7455 4.7455 8.4114 8.4114 9.2068 9.2068 9.3613 9.3613
9.4206 9.4206 10.0486 10.0486 10.4170 10.4170 11.5013 11.5013
11.9692 11.9692 12.1861 12.1861 12.4830 12.4830 12.9391 12.9391
13.1043 13.1043 13.4171 13.4171 13.6416 13.6416 13.9536 13.9536
14.1939 14.1939 15.9327 15.9327 18.1391 18.1391 20.3094 20.3094
21.1200 21.1200
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.1621 ( 1953 PWs) bands (ev):
5.0228 5.0228 8.4954 8.4954 9.1957 9.1957 9.4602 9.4602
9.5434 9.5434 10.0123 10.0123 10.3574 10.3574 11.2814 11.2814
11.7866 11.7866 12.3128 12.3128 12.5324 12.5324 12.8207 12.8207
13.0237 13.0237 13.1148 13.1148 13.4541 13.4541 14.2280 14.2280
14.7684 14.7684 16.1539 16.1539 16.9678 16.9678 20.7689 20.7689
21.4066 21.4066
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.3241 ( 1964 PWs) bands (ev):
5.8081 5.8081 8.6655 8.6655 8.9876 8.9876 9.4152 9.4152
9.6616 9.6616 10.0082 10.0082 10.6413 10.6413 11.2298 11.2298
11.6417 11.6417 12.0239 12.0239 12.4010 12.4010 12.6169 12.6169
12.9070 12.9070 13.1731 13.1731 13.3051 13.3051 14.2239 14.2239
14.9257 14.9257 16.2447 16.2447 16.6718 16.6718 20.4304 20.4304
21.2486 21.2486
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
0.5053 0.5053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.1667 0.4862 ( 1976 PWs) bands (ev):
6.9277 6.9277 8.1929 8.1929 8.8668 8.8668 9.2337 9.2337
9.7440 9.7440 9.8845 9.8845 11.1999 11.1999 11.4122 11.4122
11.5836 11.5836 11.8227 11.8227 12.4131 12.4131 12.5518 12.5518
12.8676 12.8676 13.0917 13.0917 13.4215 13.4215 13.5917 13.5917
14.2209 14.2209 17.1318 17.1318 17.5797 17.5797 18.9066 18.9066
19.2806 19.2806
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333-0.0000 ( 1959 PWs) bands (ev):
5.5942 5.5942 8.2873 8.2873 9.2891 9.2891 9.6140 9.6140
9.8134 9.8134 10.1198 10.1198 10.6838 10.6838 10.9903 10.9903
11.3058 11.3058 11.9276 11.9276 12.3292 12.3292 12.5528 12.5528
12.7877 12.7877 13.0247 13.0247 13.1461 13.1461 13.4630 13.4630
14.0687 14.0687 16.5136 16.5136 18.6055 18.6055 19.7319 19.7319
21.5451 21.5451
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333 0.1621 ( 1959 PWs) bands (ev):
5.8460 5.8460 8.4054 8.4054 9.3410 9.3410 9.6025 9.6025
9.8991 9.8991 10.0841 10.0841 10.6331 10.6331 10.9123 10.9123
11.2727 11.2727 11.8126 11.8126 12.2901 12.2901 12.5959 12.5959
12.7179 12.7179 12.9628 12.9628 13.1092 13.1092 13.7645 13.7645
14.1139 14.1139 16.7680 16.7680 18.1755 18.1755 19.1025 19.1025
21.4141 21.4141
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333 0.3241 ( 1973 PWs) bands (ev):
6.5366 6.5366 8.4990 8.4990 9.1862 9.1862 9.6699 9.6699
10.1090 10.1090 10.2128 10.2128 10.5582 10.5582 10.9228 10.9228
11.3190 11.3190 11.5942 11.5942 12.2365 12.2365 12.5814 12.5814
12.7166 12.7166 12.8230 12.8230 13.1236 13.1236 13.9381 13.9381
14.4915 14.4915 16.0706 16.0706 17.3334 17.3334 19.2803 19.2803
20.3082 20.3082
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667 0.3333 0.4862 ( 1968 PWs) bands (ev):
7.4404 7.4404 8.2912 8.2912 8.8204 8.8204 9.6251 9.6251
10.1746 10.1746 10.4360 10.4360 10.6310 10.6310 11.1833 11.1833
11.4279 11.4279 11.7257 11.7257 12.2618 12.2618 12.5374 12.5374
12.7028 12.7028 12.8991 12.8991 13.2928 13.2928 13.7227 13.7227
14.1245 14.1245 15.4413 15.4413 16.6830 16.6830 18.9825 18.9825
20.3397 20.3397
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.0000 ( 1962 PWs) bands (ev):
6.5761 6.5761 7.2913 7.2913 9.7134 9.7134 9.8660 9.8660
10.0741 10.0741 10.3410 10.3410 10.4337 10.4337 10.6705 10.6705
11.4736 11.4736 11.7658 11.7658 12.0394 12.0394 12.2481 12.2481
12.6049 12.6049 12.7228 12.7228 13.0142 13.0142 13.2272 13.2272
14.0404 14.0404 17.0450 17.0450 17.8129 17.8129 21.3264 21.3264
21.6471 21.6471
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.1621 ( 1972 PWs) bands (ev):
6.7642 6.7642 7.5296 7.5296 9.5269 9.5269 9.8665 9.8665
10.1771 10.1771 10.3236 10.3236 10.5171 10.5171 10.7740 10.7740
11.2234 11.2234 11.4675 11.4675 12.1983 12.1983 12.4126 12.4126
12.6230 12.6230 12.7518 12.7518 13.0368 13.0368 13.2885 13.2885
13.9639 13.9639 17.3341 17.3341 18.1819 18.1819 19.4747 19.4747
20.2615 20.2615
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.3241 ( 1966 PWs) bands (ev):
7.2189 7.2189 8.1023 8.1023 9.1441 9.1441 9.8324 9.8324
10.2912 10.2912 10.4271 10.4271 10.6708 10.6708 10.9701 10.9701
11.1281 11.1281 11.2675 11.2675 12.1639 12.1639 12.3282 12.3282
12.7544 12.7544 12.8313 12.8313 13.0196 13.0196 13.5692 13.5692
13.9064 13.9064 17.0690 17.0690 17.3298 17.3298 18.4009 18.4009
19.6040 19.6040
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1667-0.5000 0.4862 ( 1970 PWs) bands (ev):
7.6178 7.6178 8.5852 8.5852 8.9417 8.9417 9.5613 9.5613
10.3232 10.3232 10.5461 10.5461 10.7930 10.7930 11.1381 11.1381
11.3898 11.3898 11.5399 11.5399 12.0555 12.0555 12.5610 12.5610
12.6443 12.6443 12.8769 12.8769 13.1171 13.1171 13.4914 13.4914
14.0692 14.0692 15.3589 15.3589 15.6353 15.6353 19.5810 19.5810
20.8394 20.8394
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333-0.0000 ( 1976 PWs) bands (ev):
6.3446 6.3446 8.5016 8.5016 9.0575 9.0575 9.7107 9.7107
9.9328 9.9328 10.0633 10.0633 10.4962 10.4962 10.7092 10.7092
11.4213 11.4213 11.9451 11.9451 12.3489 12.3489 12.5283 12.5283
12.5714 12.5714 12.7002 12.7002 13.0169 13.0169 13.3333 13.3333
13.7648 13.7648 16.1771 16.1771 17.0242 17.0242 20.7939 20.7939
22.2944 22.2944
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333 0.1621 ( 1966 PWs) bands (ev):
6.5547 6.5547 8.6766 8.6766 8.8234 8.8234 9.5925 9.5925
9.9995 9.9995 10.1991 10.1991 10.5470 10.5470 10.9020 10.9020
11.3048 11.3048 11.8134 11.8134 12.2374 12.2374 12.4738 12.4738
12.6759 12.6759 12.7981 12.7981 12.9942 12.9942 13.5990 13.5990
13.9945 13.9945 16.1627 16.1627 17.2108 17.2108 19.1170 19.1170
21.9735 21.9735
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333 0.3241 ( 1981 PWs) bands (ev):
7.0531 7.0531 8.3198 8.3198 9.1986 9.1986 9.3273 9.3273
10.1431 10.1431 10.5366 10.5366 10.7501 10.7501 11.1574 11.1574
11.2813 11.2813 11.7610 11.7610 12.0563 12.0563 12.4394 12.4394
12.7080 12.7080 12.8362 12.8362 13.0949 13.0949 14.0546 14.0546
14.5527 14.5527 15.9981 15.9981 16.1442 16.1442 18.7176 18.7176
19.6582 19.6582
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333 0.3333 0.4862 ( 1962 PWs) bands (ev):
7.3974 7.3974 8.3243 8.3243 8.7473 8.7473 9.6171 9.6171
10.2664 10.2664 10.8303 10.8303 11.0597 11.0597 11.3245 11.3245
11.5913 11.5913 11.8970 11.8970 12.0601 12.0601 12.5444 12.5444
12.7183 12.7183 12.9562 12.9562 13.2549 13.2549 13.9796 13.9796
14.2778 14.2778 15.1657 15.1657 15.6636 15.6636 18.2302 18.2302
19.3726 19.3726
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.0000 ( 1980 PWs) bands (ev):
7.2442 7.2442 7.6827 7.6827 9.2577 9.2577 9.8000 9.8000
9.9913 9.9913 10.2547 10.2547 10.2849 10.2849 10.6535 10.6535
11.7218 11.7218 11.9222 11.9222 12.1674 12.1674 12.1913 12.1913
12.4892 12.4892 12.6336 12.6336 12.9676 12.9676 13.1588 13.1588
13.6258 13.6258 16.2459 16.2459 16.5066 16.5066 21.8993 21.8993
22.2445 22.2445
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.1621 ( 1972 PWs) bands (ev):
7.3654 7.3654 7.8926 7.8926 8.8686 8.8686 9.7227 9.7227
10.0784 10.0784 10.2396 10.2396 10.5320 10.5320 11.0240 11.0240
11.5042 11.5042 11.6206 11.6206 12.2066 12.2066 12.4737 12.4737
12.6493 12.6493 12.7179 12.7179 12.9636 12.9636 13.1872 13.1872
13.8476 13.8476 16.2652 16.2652 16.5528 16.5528 20.0328 20.0328
20.8277 20.8277
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.3241 ( 1970 PWs) bands (ev):
7.4439 7.4439 8.3099 8.3099 8.7280 8.7280 9.2488 9.2488
10.4356 10.4356 10.6178 10.6178 10.9205 10.9205 11.2059 11.2059
11.4519 11.4519 11.7519 11.7519 12.0029 12.0029 12.5584 12.5584
12.7011 12.7011 12.8633 12.8633 13.2607 13.2607 13.5340 13.5340
14.1141 14.1141 15.9808 15.9808 16.2289 16.2289 18.4028 18.4028
19.0116 19.0116
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.3333-0.5000 0.4862 ( 1976 PWs) bands (ev):
7.3251 7.3251 8.4816 8.4816 8.8992 8.8992 9.0568 9.0568
10.7336 10.7336 11.0368 11.0368 11.1747 11.1747 11.4302 11.4302
11.6543 11.6543 11.9931 11.9931 12.3390 12.3390 12.6037 12.6037
12.7115 12.7115 12.9136 12.9136 13.4721 13.4721 13.7472 13.7472
14.0529 14.0529 14.8629 14.8629 15.0002 15.0002 18.3309 18.3309
19.0718 19.0719
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 0.9904 0.9904 0.0043 0.0043 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.0000 ( 2000 PWs) bands (ev):
7.8554 7.8554 7.9114 7.9114 8.6929 8.6929 9.6868 9.6868
10.0057 10.0057 10.2081 10.2081 10.5094 10.5094 10.6600 10.6600
11.9343 11.9343 12.0078 12.0078 12.0758 12.0758 12.0854 12.0854
12.3201 12.3201 12.3968 12.3968 12.8718 12.8718 13.1680 13.1680
13.3701 13.3701 16.1498 16.1498 16.2533 16.2533 21.6423 21.6423
22.8637 22.8641
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.1621 ( 1972 PWs) bands (ev):
8.0748 8.0748 8.0944 8.0944 8.2036 8.2036 9.5474 9.5474
10.1044 10.1044 10.2365 10.2365 10.5341 10.5341 11.4502 11.4502
11.6203 11.6203 11.7347 11.7347 11.9189 11.9189 12.5170 12.5170
12.5513 12.5513 12.6770 12.6770 12.8639 12.8639 13.0852 13.0852
13.6470 13.6470 16.0417 16.0417 16.1292 16.1292 20.8647 20.8647
21.2097 21.2098
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.3241 ( 1972 PWs) bands (ev):
7.5412 7.5412 8.5351 8.5351 8.5827 8.5827 8.8551 8.8551
10.5811 10.5811 10.6721 10.6721 11.2982 11.2982 11.3967 11.3967
11.5392 11.5392 11.6610 11.6610 12.0962 12.0962 12.8070 12.8070
12.8118 12.8118 12.9044 12.9044 13.0719 13.0719 13.4260 13.4260
14.0459 14.0459 15.5426 15.5426 15.5441 15.5441 19.0517 19.0517
19.1709 19.1709
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.5000-0.5000 0.4862 ( 1996 PWs) bands (ev):
7.1987 7.1987 8.4506 8.4506 8.8305 8.8305 8.8531 8.8531
11.0427 11.0427 11.1179 11.1179 11.5072 11.5072 11.7837 11.7837
11.8543 11.8543 12.3021 12.3021 12.4089 12.4089 12.6726 12.6726
12.7621 12.7621 12.9935 12.9935 13.0612 13.0612 14.1040 14.1040
14.1102 14.1102 14.4800 14.4800 14.5597 14.5597 17.9871 17.9871
18.2277 18.2277
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 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 14.9260 ev
! total energy = -258.32128194 Ry
Harris-Foulkes estimate = -258.32128194 Ry
estimated scf accuracy < 8.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -18.49864156 Ry
hartree contribution = 51.53887413 Ry
xc contribution = -94.83978598 Ry
ewald contribution = -196.52167932 Ry
smearing contrib. (-TS) = -0.00004920 Ry
convergence has been achieved in 12 iterations
Writing output data file AlCuPt2.save
init_run : 1.06s CPU 1.14s WALL ( 1 calls)
electrons : 31.70s CPU 32.45s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.76s CPU 0.79s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 24.92s CPU 25.56s WALL ( 13 calls)
sum_band : 5.62s CPU 5.69s WALL ( 13 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls)
v_h : 0.01s CPU 0.00s WALL ( 13 calls)
v_xc : 0.03s CPU 0.04s WALL ( 13 calls)
newd : 1.14s CPU 1.16s WALL ( 13 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.08s WALL ( 1080 calls)
cegterg : 23.62s CPU 24.07s WALL ( 520 calls)
Called by sum_band:
sum_band:bec : 2.09s CPU 2.11s WALL ( 520 calls)
addusdens : 0.84s CPU 0.84s WALL ( 13 calls)
Called by *egterg:
h_psi : 13.18s CPU 13.59s WALL ( 1992 calls)
s_psi : 1.36s CPU 1.32s WALL ( 1992 calls)
g_psi : 0.03s CPU 0.03s WALL ( 1432 calls)
cdiaghg : 7.79s CPU 7.86s WALL ( 1912 calls)
cegterg:over : 0.65s CPU 0.64s WALL ( 1432 calls)
cegterg:upda : 0.47s CPU 0.45s WALL ( 1432 calls)
cegterg:last : 0.19s CPU 0.20s WALL ( 526 calls)
cdiaghg:chol : 0.44s CPU 0.45s WALL ( 1912 calls)
cdiaghg:inve : 0.23s CPU 0.21s WALL ( 1912 calls)
cdiaghg:para : 0.52s CPU 0.48s WALL ( 3824 calls)
Called by h_psi:
h_psi:vloc : 10.64s CPU 10.88s WALL ( 1992 calls)
h_psi:vnl : 2.51s CPU 2.68s WALL ( 1992 calls)
add_vuspsi : 1.45s CPU 1.52s WALL ( 1992 calls)
General routines
calbec : 1.43s CPU 1.54s WALL ( 2512 calls)
fft : 0.12s CPU 0.11s WALL ( 397 calls)
ffts : 0.02s CPU 0.01s WALL ( 104 calls)
fftw : 11.68s CPU 11.83s WALL ( 286440 calls)
interpolate : 0.03s CPU 0.04s WALL ( 104 calls)
Parallel routines
fft_scatter : 5.68s CPU 5.98s WALL ( 286941 calls)
PWSCF : 36.29s CPU 38.48s WALL
This run was terminated on: 19:23:38 24Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=