Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 3
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 & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group 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 52 52 15 1506 1506 229
Max 53 53 17 1511 1511 233
Sum 1891 1891 547 54313 54313 8291
bravais-lattice index = 14
lattice parameter (alat) = 8.1692 a.u.
unit-cell volume = 385.5028 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 22.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 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)= 8.169225 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Ge read from file:
/users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78
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 1207 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 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 Zn read from file:
/users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 8d14e5a70806ad8c3d477ea097862760
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1201 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
Ge 4.00 72.64000 Ge( 1.00)
Li 3.00 6.94100 Li( 1.00)
Zn 12.00 65.40900 Zn( 1.00)
6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 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 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 0.00 0.00 0.00 0.00 0.00 0.00
G_5 0.00 0.00 0.00 0.00 1.00 -1.00
G_6 0.00 0.00 0.00 0.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 2 3
120 deg rotation - cryst. axis [0,0,1]
-2C3 -2 -3
120 deg rotation - cryst. axis [0,0,1] E
3s_v 4 5 -6
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 6 -4 -5
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 54313 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.18 Mb ( 388, 30)
NL pseudopotentials 0.22 Mb ( 194, 76)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.01 Mb ( 1511)
G-vector shells 0.00 Mb ( 401)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.71 Mb ( 388, 120)
Each subspace H/S matrix 0.01 Mb ( 30, 30)
Each <psi_i|beta_j> matrix 0.07 Mb ( 76, 2, 30)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
Initial potential from superposition of free atoms
starting charge 21.98666, renormalised to 22.00000
Starting wfc are 46 randomized atomic wfcs
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.57E-05, avg # of iterations = 5.0
total cpu time spent up to now is 18.7 secs
total energy = -189.92689858 Ry
Harris-Foulkes estimate = -189.93178958 Ry
estimated scf accuracy < 0.01519759 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.91E-05, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
total energy = -189.92675603 Ry
Harris-Foulkes estimate = -189.93088440 Ry
estimated scf accuracy < 0.00676723 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.08E-05, avg # of iterations = 2.0
total cpu time spent up to now is 30.0 secs
total energy = -189.92864193 Ry
Harris-Foulkes estimate = -189.92978997 Ry
estimated scf accuracy < 0.00252196 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-05, avg # of iterations = 2.0
total cpu time spent up to now is 35.3 secs
total energy = -189.92915603 Ry
Harris-Foulkes estimate = -189.92918131 Ry
estimated scf accuracy < 0.00006203 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.82E-07, avg # of iterations = 3.4
total cpu time spent up to now is 41.6 secs
total energy = -189.92917193 Ry
Harris-Foulkes estimate = -189.92917238 Ry
estimated scf accuracy < 0.00000111 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 47.1 secs
total energy = -189.92917217 Ry
Harris-Foulkes estimate = -189.92917217 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-10, avg # of iterations = 2.0
total cpu time spent up to now is 52.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev):
-39.8759 -39.8759 -39.6030 -39.6030 -3.4821 -3.4821 -0.8335 -0.8335
-0.8335 -0.8335 -0.5434 -0.5434 -0.4253 -0.4253 -0.4253 -0.4253
7.4289 7.4289 7.6252 7.6252 7.6252 7.6252 8.0438 8.0438
9.0832 9.0832 9.1777 9.1777 9.1777 9.1777
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 0.1159 0.1159 0.1159 0.1159 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 6804 PWs) bands (ev):
-39.8753 -39.8753 -39.6034 -39.6034 -3.3183 -3.3183 -0.8346 -0.8252
-0.8191 -0.8191 -0.5309 -0.5309 -0.4308 -0.4308 -0.4249 -0.4139
5.3882 5.3882 7.0580 7.0580 7.1730 7.1782 8.2375 8.2375
9.6559 9.6559 9.7367 9.7403 10.9517 10.9517
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 6790 PWs) bands (ev):
-39.8742 -39.8742 -39.6042 -39.6042 -2.8856 -2.8856 -0.8307 -0.8190
-0.7632 -0.7632 -0.5037 -0.5037 -0.4193 -0.4193 -0.4096 -0.3960
3.1735 3.1735 6.5444 6.5444 6.6587 6.6646 7.9194 7.9194
9.3725 9.3725 9.4158 9.4159 12.3937 12.3971
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 6817 PWs) bands (ev):
-39.8734 -39.8734 -39.6050 -39.6050 -2.4431 -2.4431 -0.8260 -0.8209
-0.6673 -0.6673 -0.5003 -0.5003 -0.3891 -0.3831 -0.2744 -0.2744
1.6169 1.6169 6.2934 6.2934 6.4154 6.4181 7.7183 7.7183
8.8130 8.8130 8.8327 8.8335 12.9827 12.9827
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 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 6804 PWs) bands (ev):
-39.8753 -39.8753 -39.6034 -39.6034 -3.3183 -3.3183 -0.8346 -0.8252
-0.8191 -0.8191 -0.5309 -0.5309 -0.4308 -0.4308 -0.4249 -0.4139
5.3882 5.3882 7.0580 7.0580 7.1730 7.1782 8.2375 8.2375
9.6559 9.6559 9.7367 9.7403 10.9517 10.9517
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 6803 PWs) bands (ev):
-39.8752 -39.8752 -39.6035 -39.6035 -3.2616 -3.2616 -0.8279 -0.8279
-0.8153 -0.8153 -0.5267 -0.5267 -0.4347 -0.4347 -0.4152 -0.4152
5.7166 5.7166 6.2463 6.2463 6.3009 6.3009 8.6861 8.6861
9.8626 9.8626 10.5941 10.5941 10.6471 10.6471
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 6810 PWs) bands (ev):
-39.8743 -39.8743 -39.6042 -39.6042 -2.9100 -2.9085 -0.8251 -0.8075
-0.7989 -0.7655 -0.5038 -0.4984 -0.4459 -0.4206 -0.4092 -0.3915
3.8129 3.8201 5.6645 5.6723 5.8248 5.8290 8.7796 8.7907
9.4628 9.4792 10.4340 10.4554 10.9120 10.9148
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 6802 PWs) bands (ev):
-39.8733 -39.8733 -39.6050 -39.6050 -2.4427 -2.4365 -0.8195 -0.8059
-0.7318 -0.6579 -0.4877 -0.4870 -0.4127 -0.3965 -0.3306 -0.2957
2.0807 2.0899 5.2058 5.2209 5.5226 5.5252 8.3427 8.3457
9.6533 9.6705 10.1916 10.1923 11.7339 11.7458
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 6806 PWs) bands (ev):
-39.8731 -39.8731 -39.6052 -39.6052 -2.2732 -2.2634 -0.8137 -0.8111
-0.6950 -0.6139 -0.4879 -0.4873 -0.3928 -0.3894 -0.2233 -0.1612
1.4694 1.4818 4.8019 4.8171 5.8191 5.8209 8.1532 8.1575
9.6604 9.6621 9.9092 9.9195 13.3286 13.3287
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 6790 PWs) bands (ev):
-39.8736 -39.8736 -39.6047 -39.6047 -2.5983 -2.5933 -0.8176 -0.8106
-0.7564 -0.6963 -0.4926 -0.4830 -0.4127 -0.4111 -0.3900 -0.3390
2.5929 2.6069 4.7705 4.7904 6.4963 6.5010 8.2457 8.2532
9.5931 9.5952 10.4341 10.4434 11.8011 11.8036
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 6795 PWs) bands (ev):
-39.8746 -39.8746 -39.6039 -39.6039 -3.0606 -3.0594 -0.8270 -0.8165
-0.8077 -0.7845 -0.5155 -0.5060 -0.4385 -0.4341 -0.4174 -0.3968
4.3137 4.3317 5.3735 5.4020 7.2584 7.2641 8.4304 8.4440
9.7235 9.7252 10.4823 10.4898 10.7637 10.7816
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 6790 PWs) bands (ev):
-39.8742 -39.8742 -39.6042 -39.6042 -2.8856 -2.8856 -0.8307 -0.8190
-0.7632 -0.7632 -0.5037 -0.5037 -0.4193 -0.4193 -0.4096 -0.3960
3.1735 3.1735 6.5444 6.5444 6.6587 6.6646 7.9194 7.9194
9.3725 9.3725 9.4158 9.4159 12.3941 12.3946
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 6810 PWs) bands (ev):
-39.8743 -39.8743 -39.6042 -39.6042 -2.9100 -2.9085 -0.8251 -0.8075
-0.7989 -0.7655 -0.5038 -0.4984 -0.4459 -0.4206 -0.4092 -0.3915
3.8129 3.8201 5.6645 5.6723 5.8248 5.8290 8.7796 8.7907
9.4628 9.4792 10.4340 10.4554 10.9120 10.9148
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 6807 PWs) bands (ev):
-39.8737 -39.8737 -39.6047 -39.6047 -2.6533 -2.6533 -0.8127 -0.8127
-0.7554 -0.7554 -0.4879 -0.4879 -0.4282 -0.4282 -0.3820 -0.3820
3.5763 3.5763 4.9201 4.9201 4.9611 4.9611 8.1804 8.1804
8.6228 8.6228 12.3313 12.3313 12.4366 12.4366
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 6814 PWs) bands (ev):
-39.8730 -39.8730 -39.6053 -39.6053 -2.2508 -2.2427 -0.8106 -0.7889
-0.7400 -0.6474 -0.4771 -0.4624 -0.4337 -0.3886 -0.3109 -0.2812
2.3416 2.3564 4.2240 4.2404 4.6567 4.6584 8.0434 8.0503
9.0848 9.1005 12.3191 12.3192 12.4192 12.4201
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 6799 PWs) bands (ev):
-39.8726 -39.8726 -39.6056 -39.6056 -2.0286 -2.0085 -0.8032 -0.7687
-0.7296 -0.5847 -0.4734 -0.4474 -0.4122 -0.3869 -0.1361 -0.0538
1.5425 1.5745 3.5480 3.5739 4.8757 4.8771 7.9766 7.9790
10.7906 10.8157 11.7205 11.7206 12.4776 12.4777
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 6807 PWs) bands (ev):
-39.8729 -39.8729 -39.6053 -39.6053 -2.2058 -2.1903 -0.8011 -0.7825
-0.7457 -0.6145 -0.4703 -0.4649 -0.4015 -0.4004 -0.2787 -0.1831
1.9808 2.0186 3.5148 3.5498 5.5595 5.5629 8.1005 8.1021
11.0934 11.0958 12.0536 12.0540 12.1078 12.1658
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 6790 PWs) bands (ev):
-39.8736 -39.8736 -39.6047 -39.6047 -2.5983 -2.5933 -0.8176 -0.8106
-0.7564 -0.6963 -0.4926 -0.4830 -0.4127 -0.4111 -0.3900 -0.3390
2.5929 2.6069 4.7705 4.7904 6.4963 6.5010 8.2457 8.2532
9.5931 9.5952 10.4341 10.4434 11.8011 11.8036
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 6817 PWs) bands (ev):
-39.8734 -39.8734 -39.6050 -39.6050 -2.4431 -2.4431 -0.8260 -0.8209
-0.6673 -0.6673 -0.5003 -0.5003 -0.3891 -0.3831 -0.2744 -0.2744
1.6169 1.6169 6.2934 6.2934 6.4154 6.4181 7.7183 7.7183
8.8130 8.8130 8.8327 8.8335 12.9827 12.9827
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 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 6802 PWs) bands (ev):
-39.8733 -39.8733 -39.6050 -39.6050 -2.4427 -2.4365 -0.8195 -0.8059
-0.7318 -0.6579 -0.4877 -0.4870 -0.4127 -0.3965 -0.3306 -0.2957
2.0807 2.0899 5.2058 5.2209 5.5226 5.5252 8.3427 8.3457
9.6533 9.6705 10.1916 10.1923 11.7339 11.7458
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 6814 PWs) bands (ev):
-39.8730 -39.8730 -39.6053 -39.6053 -2.2508 -2.2427 -0.8106 -0.7889
-0.7400 -0.6474 -0.4771 -0.4624 -0.4337 -0.3886 -0.3109 -0.2812
2.3416 2.3564 4.2240 4.2404 4.6567 4.6584 8.0434 8.0503
9.0848 9.1005 12.3191 12.3192 12.4192 12.4201
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 6822 PWs) bands (ev):
-39.8726 -39.8726 -39.6056 -39.6056 -1.9807 -1.9807 -0.8070 -0.8070
-0.6392 -0.6392 -0.4747 -0.4747 -0.3811 -0.3811 -0.1897 -0.1897
1.7529 1.7529 4.1983 4.1983 4.2381 4.2381 7.6095 7.6095
8.2184 8.2184 14.1104 14.1104 14.2262 14.2262
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 0.2945 0.2945
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 6818 PWs) bands (ev):
-39.8724 -39.8724 -39.6058 -39.6058 -1.8832 -1.8659 -0.8059 -0.7864
-0.6797 -0.5767 -0.4746 -0.4503 -0.3999 -0.3721 -0.0591 -0.0035
1.3878 1.4096 3.6743 3.6913 4.2967 4.2970 7.7731 7.7815
8.9035 8.9182 13.8103 13.8137 14.2282 14.2393
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 6799 PWs) bands (ev):
-39.8726 -39.8726 -39.6056 -39.6056 -2.0286 -2.0085 -0.8032 -0.7687
-0.7296 -0.5847 -0.4734 -0.4474 -0.4122 -0.3869 -0.1361 -0.0538
1.5425 1.5745 3.5480 3.5739 4.8757 4.8771 7.9766 7.9790
10.7906 10.8157 11.7205 11.7206 12.4776 12.4777
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 6806 PWs) bands (ev):
-39.8731 -39.8731 -39.6052 -39.6052 -2.2732 -2.2634 -0.8137 -0.8111
-0.6950 -0.6139 -0.4879 -0.4873 -0.3928 -0.3894 -0.2233 -0.1612
1.4694 1.4818 4.8019 4.8171 5.8191 5.8209 8.1532 8.1575
9.6604 9.6621 9.9092 9.9195 13.3286 13.3287
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 6810 PWs) bands (ev):
-39.8743 -39.8743 -39.6042 -39.6042 -2.9100 -2.9085 -0.8251 -0.8075
-0.7989 -0.7655 -0.5038 -0.4984 -0.4459 -0.4206 -0.4092 -0.3915
3.8129 3.8201 5.6645 5.6723 5.8248 5.8290 8.7796 8.7907
9.4628 9.4792 10.4340 10.4554 10.9120 10.9148
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 6795 PWs) bands (ev):
-39.8746 -39.8746 -39.6039 -39.6039 -3.0606 -3.0594 -0.8270 -0.8165
-0.8077 -0.7845 -0.5155 -0.5060 -0.4385 -0.4341 -0.4174 -0.3968
4.3137 4.3317 5.3735 5.4020 7.2584 7.2641 8.4304 8.4440
9.7235 9.7252 10.4823 10.4898 10.7637 10.7816
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 6810 PWs) bands (ev):
-39.8735 -39.8735 -39.6049 -39.6049 -2.5229 -2.5169 -0.8109 -0.7944
-0.7764 -0.6934 -0.4801 -0.4732 -0.4474 -0.3999 -0.3786 -0.3364
2.8778 2.9003 4.2960 4.3283 5.4695 5.4855 9.0286 9.0375
9.3263 9.3595 10.4520 10.4859 12.4663 12.5047
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 6813 PWs) bands (ev):
-39.8728 -39.8728 -39.6054 -39.6054 -2.1511 -2.1350 -0.7997 -0.7878
-0.7325 -0.6022 -0.4734 -0.4614 -0.4101 -0.3946 -0.2281 -0.1469
1.7560 1.7826 3.8701 3.8981 4.9358 4.9482 8.8308 8.8367
9.8046 9.8115 11.3890 11.4315 12.3225 12.3445
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 6802 PWs) bands (ev):
-39.8733 -39.8733 -39.6050 -39.6050 -2.4427 -2.4365 -0.8195 -0.8059
-0.7318 -0.6579 -0.4877 -0.4870 -0.4127 -0.3965 -0.3306 -0.2957
2.0807 2.0899 5.2058 5.2209 5.5226 5.5252 8.3427 8.3457
9.6533 9.6705 10.1916 10.1923 11.7339 11.7458
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 6790 PWs) bands (ev):
-39.8736 -39.8736 -39.6047 -39.6047 -2.5983 -2.5933 -0.8176 -0.8106
-0.7564 -0.6963 -0.4926 -0.4830 -0.4127 -0.4111 -0.3900 -0.3390
2.5929 2.6069 4.7705 4.7904 6.4963 6.5010 8.2457 8.2532
9.5931 9.5952 10.4341 10.4434 11.8011 11.8036
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 6810 PWs) bands (ev):
-39.8735 -39.8735 -39.6049 -39.6049 -2.5229 -2.5169 -0.8109 -0.7944
-0.7764 -0.6934 -0.4801 -0.4732 -0.4474 -0.3999 -0.3786 -0.3364
2.8778 2.9003 4.2960 4.3283 5.4695 5.4855 9.0286 9.0375
9.3263 9.3595 10.4520 10.4859 12.4663 12.5047
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 6814 PWs) bands (ev):
-39.8730 -39.8730 -39.6053 -39.6053 -2.2508 -2.2427 -0.8106 -0.7889
-0.7400 -0.6474 -0.4771 -0.4624 -0.4337 -0.3886 -0.3109 -0.2812
2.3416 2.3564 4.2240 4.2404 4.6567 4.6584 8.0434 8.0503
9.0848 9.1005 12.3191 12.3192 12.4192 12.4201
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 6794 PWs) bands (ev):
-39.8725 -39.8725 -39.6056 -39.6056 -1.9736 -1.9541 -0.7965 -0.7805
-0.7185 -0.5837 -0.4682 -0.4423 -0.4207 -0.3813 -0.1474 -0.0780
1.6581 1.6839 3.7721 3.8093 4.0906 4.1186 8.5705 8.5878
9.1842 9.2128 11.9289 11.9449 14.1500 14.2036
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 6792 PWs) bands (ev):
-39.8725 -39.8725 -39.6057 -39.6057 -1.9327 -1.9061 -0.7869 -0.7586
-0.7425 -0.5720 -0.4658 -0.4349 -0.4080 -0.3953 -0.0489 0.0351
1.4716 1.5107 3.3708 3.4028 4.2230 4.2360 8.8805 8.8858
10.5666 10.5876 11.3369 11.3654 12.4943 12.5071
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 6813 PWs) bands (ev):
-39.8728 -39.8728 -39.6054 -39.6054 -2.1511 -2.1350 -0.7997 -0.7878
-0.7325 -0.6022 -0.4734 -0.4614 -0.4101 -0.3946 -0.2281 -0.1469
1.7560 1.7826 3.8701 3.8981 4.9358 4.9482 8.8308 8.8367
9.8046 9.8115 11.3890 11.4315 12.3225 12.3445
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 6806 PWs) bands (ev):
-39.8731 -39.8731 -39.6052 -39.6052 -2.2732 -2.2634 -0.8137 -0.8111
-0.6950 -0.6139 -0.4879 -0.4873 -0.3928 -0.3894 -0.2233 -0.1612
1.4694 1.4818 4.8019 4.8171 5.8191 5.8209 8.1532 8.1575
9.6604 9.6621 9.9092 9.9195 13.3286 13.3287
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 6813 PWs) bands (ev):
-39.8728 -39.8728 -39.6054 -39.6054 -2.1511 -2.1350 -0.7997 -0.7878
-0.7325 -0.6022 -0.4734 -0.4614 -0.4101 -0.3946 -0.2281 -0.1469
1.7560 1.7826 3.8701 3.8981 4.9358 4.9482 8.8308 8.8367
9.8046 9.8115 11.3890 11.4315 12.3225 12.3445
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 6794 PWs) bands (ev):
-39.8725 -39.8725 -39.6056 -39.6056 -1.9736 -1.9541 -0.7965 -0.7805
-0.7185 -0.5837 -0.4682 -0.4423 -0.4207 -0.3813 -0.1474 -0.0780
1.6581 1.6839 3.7721 3.8093 4.0906 4.1186 8.5705 8.5878
9.1842 9.2128 11.9289 11.9449 14.1498 14.2036
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 6818 PWs) bands (ev):
-39.8724 -39.8724 -39.6058 -39.6058 -1.8832 -1.8659 -0.8059 -0.7864
-0.6797 -0.5767 -0.4746 -0.4503 -0.3999 -0.3721 -0.0591 -0.0035
1.3878 1.4096 3.6743 3.6913 4.2967 4.2970 7.7731 7.7815
8.9035 8.9182 13.8103 13.8137 14.2282 14.2393
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 6799 PWs) bands (ev):
-39.8726 -39.8726 -39.6056 -39.6056 -2.0286 -2.0085 -0.8032 -0.7687
-0.7296 -0.5847 -0.4734 -0.4474 -0.4122 -0.3869 -0.1361 -0.0538
1.5425 1.5745 3.5480 3.5739 4.8757 4.8771 7.9766 7.9790
10.7906 10.8157 11.7205 11.7206 12.4776 12.4777
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 6813 PWs) bands (ev):
-39.8728 -39.8728 -39.6054 -39.6054 -2.1511 -2.1350 -0.7997 -0.7878
-0.7325 -0.6022 -0.4734 -0.4614 -0.4101 -0.3946 -0.2281 -0.1469
1.7560 1.7826 3.8701 3.8981 4.9358 4.9482 8.8308 8.8367
9.8046 9.8115 11.3890 11.4315 12.3225 12.3445
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 6807 PWs) bands (ev):
-39.8729 -39.8729 -39.6053 -39.6053 -2.2058 -2.1903 -0.8011 -0.7825
-0.7457 -0.6145 -0.4703 -0.4649 -0.4015 -0.4004 -0.2787 -0.1831
1.9808 2.0186 3.5148 3.5498 5.5595 5.5629 8.1005 8.1021
11.0934 11.0958 12.0536 12.0540 12.1078 12.1658
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 6792 PWs) bands (ev):
-39.8725 -39.8725 -39.6057 -39.6057 -1.9327 -1.9061 -0.7869 -0.7586
-0.7425 -0.5720 -0.4658 -0.4349 -0.4080 -0.3953 -0.0489 0.0351
1.4716 1.5107 3.3708 3.4028 4.2230 4.2360 8.8805 8.8858
10.5666 10.5876 11.3369 11.3654 12.4944 12.5071
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 7.5976 ev
! total energy = -189.92917217 Ry
Harris-Foulkes estimate = -189.92917217 Ry
estimated scf accuracy < 4.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -100.78977088 Ry
hartree contribution = 66.31528314 Ry
xc contribution = -61.18272577 Ry
ewald contribution = -94.27193320 Ry
smearing contrib. (-TS) = -0.00002546 Ry
convergence has been achieved in 7 iterations
Writing output data file Li2ZnGe.save
init_run : 5.78s CPU 3.33s WALL ( 1 calls)
electrons : 91.10s CPU 47.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.98s CPU 2.57s WALL ( 1 calls)
potinit : 0.16s CPU 0.38s WALL ( 1 calls)
Called by electrons:
c_bands : 76.88s CPU 39.69s WALL ( 8 calls)
sum_band : 13.30s CPU 6.93s WALL ( 8 calls)
v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls)
v_h : 0.01s CPU 0.00s WALL ( 8 calls)
v_xc : 0.07s CPU 0.04s WALL ( 8 calls)
newd : 0.83s CPU 0.48s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.32s CPU 0.15s WALL ( 748 calls)
cegterg : 74.66s CPU 38.58s WALL ( 352 calls)
Called by sum_band:
sum_band:bec : 1.46s CPU 0.75s WALL ( 352 calls)
addusdens : 0.44s CPU 0.28s WALL ( 8 calls)
Called by *egterg:
h_psi : 61.61s CPU 31.94s WALL ( 1346 calls)
s_psi : 1.31s CPU 0.66s WALL ( 1346 calls)
g_psi : 0.10s CPU 0.04s WALL ( 950 calls)
cdiaghg : 11.33s CPU 5.77s WALL ( 1258 calls)
cegterg:over : 1.55s CPU 0.78s WALL ( 950 calls)
cegterg:upda : 1.50s CPU 0.77s WALL ( 950 calls)
cegterg:last : 0.47s CPU 0.25s WALL ( 352 calls)
cdiaghg:chol : 0.75s CPU 0.35s WALL ( 1258 calls)
cdiaghg:inve : 0.14s CPU 0.08s WALL ( 1258 calls)
cdiaghg:para : 0.71s CPU 0.36s WALL ( 2516 calls)
Called by h_psi:
h_psi:vloc : 58.37s CPU 30.24s WALL ( 1346 calls)
h_psi:vnl : 3.15s CPU 1.65s WALL ( 1346 calls)
add_vuspsi : 1.58s CPU 0.85s WALL ( 1346 calls)
General routines
calbec : 2.04s CPU 1.04s WALL ( 1698 calls)
fft : 0.22s CPU 0.12s WALL ( 154 calls)
fftw : 66.03s CPU 34.21s WALL ( 137596 calls)
Parallel routines
fft_scatter : 29.12s CPU 15.08s WALL ( 137750 calls)
PWSCF : 1m40.46s CPU 0m54.83s WALL
This run was terminated on: 4: 0:58 12Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=