Dear QE community,
I was using pwcond.x to do conductance calculations for metals, which
were successful in many systems, but failed in a few others, in which
cases the calculated transmission coefficients are -NAN, as below:
to transmit
Band j to band i transmissions and reflections:
j i |T_ij|^2 |R_ij|^2
1 --> 1 -NAN -NAN
1 --> 2 -NAN -NAN
...
1 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
As the calculations were not interrupted and no error message was given,
I am struggling to find the cause of error. Could someone offer some
insight?
I have tried qe 5.1, 5.4 and 6.1, yet this error always appeared. The
crystal structure I used should be correct, because for some other
elements the calculations were successful. I'm attaching both scf and
pwcond files, though there was nothing wrong I could notice with the scf
step.
Thanks and best regards,
Tianji
Tianji Zhou
Department of Materials Science and Engineering
Rensselaer Polytechnic Institute
&inputcond
outdir='./',
prefixl='left',
prefixs='left',
tran_file='test.tr',
ikind=1,
energy0=0.0,
denergy=0.0,
ewind=5,
epsproj=1.d-4,
delgep=1.d-8,
ecut2d=0,
nz1 = 11,
/
1
0 0 1
1
0.0
&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'left'
lkpoint_dir = .false.
pseudo_dir = './'
outdir = './'
/
&system
ibrav = 0
A = 3.615
nat = 36
ntyp = 1
ecutwfc = 40
ecutrho = 140
nbnd = 216
occupations = 'smearing'
smearing = 'mp'
degauss = 2.0d-3
/
&electrons
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.5
conv_thr = 1.0d-7
/
CELL_PARAMETERS alat
1.41421 0.00000 0.00000
-0.70711 2.12132 0.00000
0.00000 0.00000 3.00000
ATOMIC_SPECIES
Cu 63.546 Cu.UPF
ATOMIC_POSITIONS crystal
Cu 0.375 0.25 0.027777778
Cu 0.875 0.25 0.027777778
Cu 0.263888889 0.527777778 0.083333333
Cu 0.763888889 0.527777778 0.083333333
Cu 0.152777778 0.805555556 0.138888889
Cu 0.652777778 0.805555556 0.138888889
Cu 0.041666667 0.083333333 0.194444444
Cu 0.541666667 0.083333333 0.194444444
Cu 0.430555556 0.361111111 0.25
Cu 0.930555556 0.361111111 0.25
Cu 0.319444444 0.638888889 0.305555556
Cu 0.819444444 0.638888889 0.305555556
Cu 0.208333333 0.916666667 0.361111111
Cu 0.708333333 0.916666667 0.361111111
Cu 0.097222222 0.194444444 0.416666667
Cu 0.597222222 0.194444444 0.416666667
Cu 0.486111111 0.472222222 0.472222222
Cu 0.986111111 0.472222222 0.472222222
Cu 0.375 0.75 0.527777778
Cu 0.875 0.75 0.527777778
Cu 0.263888889 0.027777778 0.583333333
Cu 0.763888889 0.027777778 0.583333333
Cu 0.152777778 0.305555556 0.638888889
Cu 0.652777778 0.305555556 0.638888889
Cu 0.041666667 0.583333333 0.694444444
Cu 0.541666667 0.583333333 0.694444444
Cu 0.430555556 0.861111111 0.75
Cu 0.930555556 0.861111111 0.75
Cu 0.319444444 0.138888889 0.805555556
Cu 0.819444444 0.138888889 0.805555556
Cu 0.208333333 0.416666667 0.861111111
Cu 0.708333333 0.416666667 0.861111111
Cu 0.097222222 0.694444444 0.916666667
Cu 0.597222222 0.694444444 0.916666667
Cu 0.486111111 0.972222222 0.972222222
Cu 0.986111111 0.972222222 0.972222222
K_POINTS automatic
6 3 2 0 0 0
Program PWCOND v.5.4.0 starts on 24Jan2018 at 8:59:33
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 64 processors
R & G space division: proc/nbgrp/npool/nimage = 64
Reading data from directory:
./left.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Cu.UPF: wavefunction(s) 4S 3D renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 24 24 7 1250 1250 221
Max 25 25 8 1259 1259 234
Sum 1557 1557 505 80225 80225 14615
Check: negative/imaginary core charge= -0.000206 0.000000
===== INPUT FILE containing the left lead =====
GEOMETRY:
lattice parameter (alat) = 6.8314 a.u.
the volume = 2869.2134 (a.u.)^3
the cross section = 140.0021 (a.u.)^2
l of the unit cell = 3.0000 (alat)
number of atoms/cell = 36
number of atomic types = 1
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.4142 0.0000 0.0000 )
a(2) = ( -0.7071 2.1213 0.0000 )
a(3) = ( 0.0000 0.0000 3.0000 )
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1)=( 0.3536 0.5303 0.0833 )
2 Cu tau( 2)=( 1.0607 0.5303 0.0833 )
3 Cu tau( 3)=( 0.0000 1.1196 0.2500 )
4 Cu tau( 4)=( 0.7071 1.1196 0.2500 )
5 Cu tau( 5)=( -0.3536 1.7088 0.4167 )
6 Cu tau( 6)=( 0.3535 1.7088 0.4167 )
7 Cu tau( 7)=( 0.0000 0.1768 0.5833 )
8 Cu tau( 8)=( 0.7071 0.1768 0.5833 )
9 Cu tau( 9)=( 0.3536 0.7660 0.7500 )
10 Cu tau( 10)=( 1.0607 0.7660 0.7500 )
11 Cu tau( 11)=( 0.0000 1.3553 0.9167 )
12 Cu tau( 12)=( 0.7071 1.3553 0.9167 )
13 Cu tau( 13)=( -0.3536 1.9445 1.0833 )
14 Cu tau( 14)=( 0.3535 1.9445 1.0833 )
15 Cu tau( 15)=( 0.0000 0.4125 1.2500 )
16 Cu tau( 16)=( 0.7071 0.4125 1.2500 )
17 Cu tau( 17)=( 0.3536 1.0017 1.4167 )
18 Cu tau( 18)=( 1.0607 1.0017 1.4167 )
19 Cu tau( 19)=( 0.0000 1.5910 1.5833 )
20 Cu tau( 20)=( 0.7071 1.5910 1.5833 )
21 Cu tau( 21)=( 0.3536 0.0589 1.7500 )
22 Cu tau( 22)=( 1.0607 0.0589 1.7500 )
23 Cu tau( 23)=( 0.0000 0.6482 1.9167 )
24 Cu tau( 24)=( 0.7071 0.6482 1.9167 )
25 Cu tau( 25)=( -0.3536 1.2374 2.0833 )
26 Cu tau( 26)=( 0.3535 1.2374 2.0833 )
27 Cu tau( 27)=( 0.0000 1.8267 2.2500 )
28 Cu tau( 28)=( 0.7071 1.8267 2.2500 )
29 Cu tau( 29)=( 0.3536 0.2946 2.4167 )
30 Cu tau( 30)=( 1.0607 0.2946 2.4167 )
31 Cu tau( 31)=( 0.0000 0.8839 2.5833 )
32 Cu tau( 32)=( 0.7071 0.8839 2.5833 )
33 Cu tau( 33)=( -0.3536 1.4731 2.7500 )
34 Cu tau( 34)=( 0.3535 1.4731 2.7500 )
35 Cu tau( 35)=( 0.0000 2.0624 2.9167 )
36 Cu tau( 36)=( 0.7071 2.0624 2.9167 )
nr1s = 40
nr2s = 60
nr3s = 80
nr1sx = 40
nr2sx = 60
nr3sx = 80
nr1 = 40
nr2 = 60
nr3 = 80
nr1x = 40
nr2x = 60
nr3x = 80
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (alat units)
Cu 1 0 0.4837
Cu 2 0 0.4837
Cu 3 1 0.4837
Cu 4 1 0.4837
Cu 5 2 0.4837
Cu 6 2 0.4837
Reading data from directory:
./left.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Cu.UPF: wavefunction(s) 4S 3D renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 24 24 7 1250 1250 221
Max 25 25 8 1259 1259 234
Sum 1557 1557 505 80225 80225 14615
Check: negative/imaginary core charge= -0.000206 0.000000
===== INPUT FILE containing the scat. region =====
GEOMETRY:
lattice parameter (alat) = 6.8314 a.u.
the volume = 2869.2134 (a.u.)^3
the cross section = 140.0021 (a.u.)^2
l of the unit cell = 3.0000 (alat)
number of atoms/cell = 36
number of atomic types = 1
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.4142 0.0000 0.0000 )
a(2) = ( -0.7071 2.1213 0.0000 )
a(3) = ( 0.0000 0.0000 3.0000 )
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1)=( 0.3536 0.5303 0.0833 )
2 Cu tau( 2)=( 1.0607 0.5303 0.0833 )
3 Cu tau( 3)=( 0.0000 1.1196 0.2500 )
4 Cu tau( 4)=( 0.7071 1.1196 0.2500 )
5 Cu tau( 5)=( -0.3536 1.7088 0.4167 )
6 Cu tau( 6)=( 0.3535 1.7088 0.4167 )
7 Cu tau( 7)=( 0.0000 0.1768 0.5833 )
8 Cu tau( 8)=( 0.7071 0.1768 0.5833 )
9 Cu tau( 9)=( 0.3536 0.7660 0.7500 )
10 Cu tau( 10)=( 1.0607 0.7660 0.7500 )
11 Cu tau( 11)=( 0.0000 1.3553 0.9167 )
12 Cu tau( 12)=( 0.7071 1.3553 0.9167 )
13 Cu tau( 13)=( -0.3536 1.9445 1.0833 )
14 Cu tau( 14)=( 0.3535 1.9445 1.0833 )
15 Cu tau( 15)=( 0.0000 0.4125 1.2500 )
16 Cu tau( 16)=( 0.7071 0.4125 1.2500 )
17 Cu tau( 17)=( 0.3536 1.0017 1.4167 )
18 Cu tau( 18)=( 1.0607 1.0017 1.4167 )
19 Cu tau( 19)=( 0.0000 1.5910 1.5833 )
20 Cu tau( 20)=( 0.7071 1.5910 1.5833 )
21 Cu tau( 21)=( 0.3536 0.0589 1.7500 )
22 Cu tau( 22)=( 1.0607 0.0589 1.7500 )
23 Cu tau( 23)=( 0.0000 0.6482 1.9167 )
24 Cu tau( 24)=( 0.7071 0.6482 1.9167 )
25 Cu tau( 25)=( -0.3536 1.2374 2.0833 )
26 Cu tau( 26)=( 0.3535 1.2374 2.0833 )
27 Cu tau( 27)=( 0.0000 1.8267 2.2500 )
28 Cu tau( 28)=( 0.7071 1.8267 2.2500 )
29 Cu tau( 29)=( 0.3536 0.2946 2.4167 )
30 Cu tau( 30)=( 1.0607 0.2946 2.4167 )
31 Cu tau( 31)=( 0.0000 0.8839 2.5833 )
32 Cu tau( 32)=( 0.7071 0.8839 2.5833 )
33 Cu tau( 33)=( -0.3536 1.4731 2.7500 )
34 Cu tau( 34)=( 0.3535 1.4731 2.7500 )
35 Cu tau( 35)=( 0.0000 2.0624 2.9167 )
36 Cu tau( 36)=( 0.7071 2.0624 2.9167 )
nr1s = 40
nr2s = 60
nr3s = 80
nr1sx = 40
nr2sx = 60
nr3sx = 80
nr1 = 40
nr2 = 60
nr3 = 80
nr1x = 40
nr2x = 60
nr3x = 80
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (alat units)
Cu 1 0 0.4837
Cu 2 0 0.4837
Cu 3 1 0.4837
Cu 4 1 0.4837
Cu 5 2 0.4837
Cu 6 2 0.4837
----- General information -----
--- T calc. with identical leads (ikind=1) ---
nrx = 40
nry = 60
nz1 = 11
energy0 = 0.0E+00
denergy = 0.0E+00
nenergy = 1
ecut2d = 4.0E+01
ewind = 5.0E+00
epsproj = 1.0E-04
number of k_|| points= 1
cryst. coord.
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
----- Information about left/right lead -----
nocros = 216
noins = 432
norb = 864
norbf = 864
nrz = 80
iorb type ibeta ang. mom. m position (alat)
1 1 1 0 1 taunew( 1)=( 0.0000 0.8839
-0.4167)
2 1 2 0 1 taunew( 2)=( 0.0000 0.8839
-0.4167)
3 1 3 1 1 taunew( 3)=( 0.0000 0.8839
-0.4167)
4 1 3 1 2 taunew( 4)=( 0.0000 0.8839
-0.4167)
5 1 3 1 3 taunew( 5)=( 0.0000 0.8839
-0.4167)
........
863 1 6 2 4 taunew( 863)=( 0.3535 1.7088
3.4167)
864 1 6 2 5 taunew( 864)=( 0.3535 1.7088
3.4167)
----- Information about scattering region -----
noins = 432
norb = 864
norbf = 864
nrz = 80
iorb type ibeta ang. mom. m position (alat)
1 1 1 0 1 taunew( 1)=( 0.0000 0.8839
-0.4167)
2 1 2 0 1 taunew( 2)=( 0.0000 0.8839
-0.4167)
3 1 3 1 1 taunew( 3)=( 0.0000 0.8839
-0.4167)
4 1 3 1 2 taunew( 4)=( 0.0000 0.8839
-0.4167)
5 1 3 1 3 taunew( 5)=( 0.0000 0.8839
-0.4167)
......
863 1 6 2 4 taunew( 863)=( 0.3535 1.7088
3.4167)
864 1 6 2 5 taunew( 864)=( 0.3535 1.7088
3.4167)
ngper, shell number = 453 227
ngper, n2d = 453 453
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
--- ie = 1 ik = 1
Nchannels of the left tip = 7
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1207903 0.0000000 0.0000000
-0.1427280 0.0000000 0.0000000
-0.1777087 0.0000000 0.0000000
-0.1782781 0.0000000 0.0000000
0.3921333 0.0000000 0.0000000
0.4808096 0.0000000 0.0000000
0.4815341 0.0000000 0.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1207904 0.0000000 0.0000000
0.1427280 0.0000000 0.0000000
0.1777088 0.0000000 0.0000000
0.1782781 0.0000000 0.0000000
-0.3921333 0.0000000 0.0000000
-0.4808096 0.0000000 0.0000000
-0.4815341 0.0000000 0.0000000
to transmit
Band j to band i transmissions and reflections:
j i |T_ij|^2 |R_ij|^2
1 --> 1 -NAN -NAN
1 --> 2 -NAN -NAN
1 --> 3 -NAN -NAN
1 --> 4 -NAN -NAN
1 --> 5 -NAN -NAN
1 --> 6 -NAN -NAN
1 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
2 --> 1 -NAN -NAN
2 --> 2 -NAN -NAN
2 --> 3 -NAN -NAN
2 --> 4 -NAN -NAN
2 --> 5 -NAN -NAN
2 --> 6 -NAN -NAN
2 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
3 --> 1 -NAN -NAN
3 --> 2 -NAN -NAN
3 --> 3 -NAN -NAN
3 --> 4 -NAN -NAN
3 --> 5 -NAN -NAN
3 --> 6 -NAN -NAN
3 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
4 --> 1 -NAN -NAN
4 --> 2 -NAN -NAN
4 --> 3 -NAN -NAN
4 --> 4 -NAN -NAN
4 --> 5 -NAN -NAN
4 --> 6 -NAN -NAN
4 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
5 --> 1 -NAN -NAN
5 --> 2 -NAN -NAN
5 --> 3 -NAN -NAN
5 --> 4 -NAN -NAN
5 --> 5 -NAN -NAN
5 --> 6 -NAN -NAN
5 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
6 --> 1 -NAN -NAN
6 --> 2 -NAN -NAN
6 --> 3 -NAN -NAN
6 --> 4 -NAN -NAN
6 --> 5 -NAN -NAN
6 --> 6 -NAN -NAN
6 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
7 --> 1 -NAN -NAN
7 --> 2 -NAN -NAN
7 --> 3 -NAN -NAN
7 --> 4 -NAN -NAN
7 --> 5 -NAN -NAN
7 --> 6 -NAN -NAN
7 --> 7 -NAN -NAN
Total T_j, R_j = -NAN -NAN
E-Ef(ev), T(x2 spins) = 0.0000000 -NAN
T_tot 0.00000 -NAN
PWCOND : 56m38.07s CPU 56m38.07s WALL
init : 23.80s CPU 23.80s WALL ( 1 calls)
poten : 1.84s CPU 1.84s WALL ( 2 calls)
local : 71.09s CPU 71.09s WALL ( 1 calls)
scatter_forw : 1918.17s CPU 1918.17s WALL ( 2 calls)
compbs : 1082.01s CPU 1082.01s WALL ( 1 calls)
compbs_2 : 698.95s CPU 698.95s WALL ( 1 calls)
Program PWSCF v.5.1.1 starts on 24Jan2018 at 6:25:30
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 1024 processor cores
Number of MPI processes: 256
Threads/MPI process: 4
R & G space division: proc/nbgrp/npool/nimage = 256
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.UPF: wavefunction(s) 4S 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 11* 11 procs)
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 6 6 1 306 306 43
Max 7 7 2 318 318 62
Sum 1557 1557 505 80225 80225 14615
bravais-lattice index = 0
lattice parameter (alat) = 6.8314 a.u.
unit-cell volume = 2869.2134 (a.u.)^3
number of atoms/cell = 36
number of atomic types = 1
number of electrons = 396.00
number of Kohn-Sham states= 216
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 140.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0 0)
celldm(1)= 6.831360 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.414210 0.000000 0.000000 )
a(2) = ( -0.707110 2.121320 0.000000 )
a(3) = ( 0.000000 0.000000 3.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.707109 0.235704 0.000000 )
b(2) = ( 0.000000 0.471405 0.000000 )
b(3) = ( 0.000000 0.000000 0.333333 )
PseudoPot. # 1 for Cu read from file:
./Cu.UPF
MD5 check sum: 8e1c791458409263f597704403bcafd2
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: BESSEL
Using radial grid of 1199 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.54600 Cu( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.3535512 0.5303300 0.0833333 )
2 Cu tau( 2) = ( 1.0606563 0.5303300 0.0833333 )
3 Cu tau( 3) = ( -0.0000026 1.1195856 0.2500000 )
4 Cu tau( 4) = ( 0.7071024 1.1195856 0.2500000 )
5 Cu tau( 5) = ( -0.3535565 1.7088411 0.4166667 )
6 Cu tau( 6) = ( 0.3535485 1.7088411 0.4166667 )
7 Cu tau( 7) = ( -0.0000004 0.1767767 0.5833333 )
8 Cu tau( 8) = ( 0.7071046 0.1767767 0.5833333 )
9 Cu tau( 9) = ( 0.3535507 0.7660322 0.7500000 )
10 Cu tau( 10) = ( 1.0606557 0.7660322 0.7500000 )
11 Cu tau( 11) = ( -0.0000032 1.3552878 0.9166667 )
12 Cu tau( 12) = ( 0.7071018 1.3552878 0.9166667 )
13 Cu tau( 13) = ( -0.3535571 1.9445433 1.0833333 )
14 Cu tau( 14) = ( 0.3535479 1.9445433 1.0833333 )
15 Cu tau( 15) = ( -0.0000010 0.4124789 1.2500000 )
16 Cu tau( 16) = ( 0.7071040 0.4124789 1.2500000 )
17 Cu tau( 17) = ( 0.3535501 1.0017344 1.4166667 )
18 Cu tau( 18) = ( 1.0606551 1.0017344 1.4166667 )
19 Cu tau( 19) = ( -0.0000037 1.5909900 1.5833333 )
20 Cu tau( 20) = ( 0.7071013 1.5909900 1.5833333 )
21 Cu tau( 21) = ( 0.3535524 0.0589256 1.7500000 )
22 Cu tau( 22) = ( 1.0606574 0.0589256 1.7500000 )
23 Cu tau( 23) = ( -0.0000015 0.6481811 1.9166667 )
24 Cu tau( 24) = ( 0.7071035 0.6481811 1.9166667 )
25 Cu tau( 25) = ( -0.3535554 1.2374367 2.0833333 )
26 Cu tau( 26) = ( 0.3535496 1.2374367 2.0833333 )
27 Cu tau( 27) = ( -0.0000043 1.8266922 2.2500000 )
28 Cu tau( 28) = ( 0.7071007 1.8266922 2.2500000 )
29 Cu tau( 29) = ( 0.3535518 0.2946278 2.4166667 )
30 Cu tau( 30) = ( 1.0606568 0.2946278 2.4166667 )
31 Cu tau( 31) = ( -0.0000021 0.8838833 2.5833333 )
32 Cu tau( 32) = ( 0.7071029 0.8838833 2.5833333 )
33 Cu tau( 33) = ( -0.3535560 1.4731389 2.7500000 )
34 Cu tau( 34) = ( 0.3535490 1.4731389 2.7500000 )
35 Cu tau( 35) = ( -0.0000049 2.0623944 2.9166667 )
36 Cu tau( 36) = ( 0.7071001 2.0623944 2.9166667 )
number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0020
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556
k( 2) = ( 0.0000000 0.0000000 -0.1666667), wk = 0.0555556
k( 3) = ( 0.0000000 0.1571349 0.0000000), wk = 0.1111111
k( 4) = ( 0.0000000 0.1571349 -0.1666667), wk = 0.1111111
k( 5) = ( 0.1178514 0.0392840 0.0000000), wk = 0.1111111
k( 6) = ( 0.1178514 0.0392840 -0.1666667), wk = 0.1111111
k( 7) = ( 0.1178514 0.1964189 0.0000000), wk = 0.1111111
k( 8) = ( 0.1178514 0.1964189 -0.1666667), wk = 0.1111111
k( 9) = ( 0.1178514 -0.1178509 0.0000000), wk = 0.1111111
k( 10) = ( 0.1178514 -0.1178509 -0.1666667), wk = 0.1111111
k( 11) = ( 0.2357029 0.0785680 0.0000000), wk = 0.1111111
k( 12) = ( 0.2357029 0.0785680 -0.1666667), wk = 0.1111111
k( 13) = ( 0.2357029 0.2357029 0.0000000), wk = 0.1111111
k( 14) = ( 0.2357029 0.2357029 -0.1666667), wk = 0.1111111
k( 15) = ( 0.2357029 -0.0785669 0.0000000), wk = 0.1111111
k( 16) = ( 0.2357029 -0.0785669 -0.1666667), wk = 0.1111111
k( 17) = ( -0.3535543 -0.1178520 0.0000000), wk = 0.0555556
k( 18) = ( -0.3535543 -0.1178520 -0.1666667), wk = 0.0555556
k( 19) = ( -0.3535543 0.0392829 0.0000000), wk = 0.1111111
k( 20) = ( -0.3535543 0.0392829 -0.1666667), wk = 0.1111111
Dense grid: 80225 G-vectors FFT dimensions: ( 40, 60, 80)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.16 Mb ( 50, 216)
NL pseudopotentials 0.49 Mb ( 50, 648)
Each V/rho on FFT grid 0.04 Mb ( 2400)
Each G-vector array 0.00 Mb ( 316)
G-vector shells 0.00 Mb ( 161)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.66 Mb ( 50, 864)
Each subspace H/S matrix 0.09 Mb ( 78, 78)
Each <psi_i|beta_j> matrix 2.14 Mb ( 648, 216)
Arrays for rho mixing 0.29 Mb ( 2400, 8)
Check: negative/imaginary core charge= -0.000206 0.000000
Initial potential from superposition of free atoms
starting charge 395.99241, renormalised to 396.00000
Starting wfc are 324 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 30.5 secs
per-process dynamical memory: 35.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.35E-04, avg # of iterations = 3.6
total cpu time spent up to now is 179.7 secs
total energy = -7573.97374622 Ry
Harris-Foulkes estimate = -7575.39985439 Ry
estimated scf accuracy < 1.54760028 Ry
iteration # 2 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.91E-04, avg # of iterations = 3.1
total cpu time spent up to now is 279.9 secs
total energy = -7574.27363576 Ry
Harris-Foulkes estimate = -7575.65543631 Ry
estimated scf accuracy < 1.91134856 Ry
iteration # 3 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.91E-04, avg # of iterations = 4.2
total cpu time spent up to now is 395.0 secs
total energy = -7574.73352190 Ry
Harris-Foulkes estimate = -7575.14719235 Ry
estimated scf accuracy < 2.67798492 Ry
iteration # 4 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.91E-04, avg # of iterations = 4.1
total cpu time spent up to now is 474.5 secs
total energy = -7574.90302014 Ry
Harris-Foulkes estimate = -7574.98328177 Ry
estimated scf accuracy < 0.35868764 Ry
iteration # 5 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.06E-05, avg # of iterations = 4.2
total cpu time spent up to now is 558.1 secs
total energy = -7574.94542869 Ry
Harris-Foulkes estimate = -7574.95588819 Ry
estimated scf accuracy < 0.03342448 Ry
iteration # 6 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 8.44E-06, avg # of iterations = 4.5
total cpu time spent up to now is 669.4 secs
total energy = -7574.94819959 Ry
Harris-Foulkes estimate = -7574.95330567 Ry
estimated scf accuracy < 0.01975542 Ry
iteration # 7 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 4.99E-06, avg # of iterations = 4.2
total cpu time spent up to now is 749.3 secs
total energy = -7574.94894506 Ry
Harris-Foulkes estimate = -7574.95086247 Ry
estimated scf accuracy < 0.01125631 Ry
iteration # 8 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.84E-06, avg # of iterations = 2.8
total cpu time spent up to now is 811.0 secs
total energy = -7574.94985801 Ry
Harris-Foulkes estimate = -7574.95008777 Ry
estimated scf accuracy < 0.00100678 Ry
iteration # 9 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.54E-07, avg # of iterations = 3.0
total cpu time spent up to now is 880.5 secs
total energy = -7574.94998916 Ry
Harris-Foulkes estimate = -7574.95006021 Ry
estimated scf accuracy < 0.00037191 Ry
iteration # 10 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.39E-08, avg # of iterations = 1.8
total cpu time spent up to now is 929.7 secs
total energy = -7574.95000132 Ry
Harris-Foulkes estimate = -7574.95002950 Ry
estimated scf accuracy < 0.00012434 Ry
iteration # 11 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.14E-08, avg # of iterations = 2.6
total cpu time spent up to now is 992.5 secs
total energy = -7574.95001140 Ry
Harris-Foulkes estimate = -7574.95002174 Ry
estimated scf accuracy < 0.00002628 Ry
iteration # 12 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.64E-09, avg # of iterations = 3.2
total cpu time spent up to now is 1085.4 secs
total energy = -7574.95001764 Ry
Harris-Foulkes estimate = -7574.95002086 Ry
estimated scf accuracy < 0.00000945 Ry
iteration # 13 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 2.9
total cpu time spent up to now is 1154.2 secs
total energy = -7574.95001805 Ry
Harris-Foulkes estimate = -7574.95002031 Ry
estimated scf accuracy < 0.00000693 Ry
iteration # 14 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.7
total cpu time spent up to now is 1219.2 secs
total energy = -7574.95001867 Ry
Harris-Foulkes estimate = -7574.95001994 Ry
estimated scf accuracy < 0.00000714 Ry
iteration # 15 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 1.6
total cpu time spent up to now is 1265.1 secs
total energy = -7574.95001913 Ry
Harris-Foulkes estimate = -7574.95001947 Ry
estimated scf accuracy < 0.00000133 Ry
iteration # 16 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.35E-10, avg # of iterations = 2.5
total cpu time spent up to now is 1325.6 secs
total energy = -7574.95001909 Ry
Harris-Foulkes estimate = -7574.95001937 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 17 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.47E-10, avg # of iterations = 3.2
total cpu time spent up to now is 1396.3 secs
total energy = -7574.95001909 Ry
Harris-Foulkes estimate = -7574.95001951 Ry
estimated scf accuracy < 0.00000262 Ry
iteration # 18 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.47E-10, avg # of iterations = 3.3
total cpu time spent up to now is 1465.5 secs
total energy = -7574.95001924 Ry
Harris-Foulkes estimate = -7574.95001938 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 19 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.43E-10, avg # of iterations = 2.1
total cpu time spent up to now is 1519.6 secs
total energy = -7574.95001929 Ry
Harris-Foulkes estimate = -7574.95001933 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 20 ecut= 40.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.96E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1590.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12217 PWs) bands (ev):
4.9913 6.2998 6.2998 7.5003 7.5003 8.3870 8.3871 8.5049
8.5050 9.1175 9.1175 9.5650 9.5650 9.5652 9.5661 9.5661
9.5678 9.5680 9.7724 9.7725 9.7730 9.7730 9.7738 9.7738
9.7970 9.7970 9.8464 9.8464 9.8472 9.8472 10.0293 10.0301
10.0352 10.0484 10.0484 10.3537 10.3537 10.3616 10.3616 10.3620
10.3620 10.3803 10.3803 10.3803 10.3804 10.6389 10.6390 10.6557
10.6558 10.6571 10.6572 10.8637 10.8637 11.0195 11.0195 11.0232
11.0233 11.0233 11.0234 11.0925 11.0925 11.0934 11.0934 11.1048
11.1048 11.1905 11.1905 11.1965 11.1965 11.1966 11.1966 11.3590
11.3590 11.3734 11.3734 11.3987 11.3988 11.4108 11.4108 11.4126
11.4126 11.4284 11.4310 11.4365 11.4946 11.4946 11.4948 11.4948
11.4977 11.4978 11.5068 11.5068 11.5156 11.5157 11.5160 11.5160
11.5795 11.5795 11.5969 11.5969 11.6019 11.6019 11.6170 11.6170
11.6209 11.6210 11.6745 11.6745 11.6770 11.6770 11.6962 11.6962
11.7260 11.7261 11.7284 11.7284 11.7306 11.7307 11.7308 11.7309
11.7314 11.7314 11.7572 11.7572 11.8836 11.8837 12.0919 12.0919
12.1588 12.1588 12.2241 12.2242 12.2245 12.2245 12.2287 12.2287
12.2676 12.2739 12.3505 12.3505 12.3919 12.3919 12.4093 12.4094
12.4117 12.4117 12.5061 12.5061 12.5493 12.5494 12.5675 12.5675
12.5727 12.5728 12.5885 12.5885 12.6396 12.6396 12.6426 12.6426
12.6735 12.6735 12.6780 12.6780 12.8281 12.8281 12.8330 12.8603
12.8603 12.8618 12.8618 12.8623 12.8623 12.8644 12.8644 12.8645
12.8645 12.8646 12.8647 12.8819 12.8820 12.8832 12.8833 12.9828
12.9837 12.9848 12.9860 12.9909 12.9910 13.3514 13.3514 14.1037
14.1037 14.1040 14.1040 14.8942 14.8942 14.8964 14.8965 14.8978
14.8978 14.9691 14.9691 14.9698 14.9699 14.9805 14.9805 15.8524
15.8545 15.8549 17.1530 17.1531 18.6453 18.6456 18.6460 18.6463
k = 0.0000 0.0000-0.1667 ( 12342 PWs) bands (ev):
5.3273 5.3274 7.7466 7.7466 7.7485 7.7485 7.7673 7.7673
9.1499 9.1500 9.3907 9.3907 9.5095 9.5096 9.5109 9.5110
9.6510 9.6510 9.6513 9.6514 9.6833 9.6834 9.7021 9.7021
9.8457 9.8457 9.8458 9.8458 10.1189 10.1189 10.1195 10.1195
10.1249 10.1249 10.1945 10.1945 10.1952 10.1952 10.2150 10.2150
10.3109 10.3109 10.6859 10.6859 10.6870 10.6870 10.6874 10.6874
10.7142 10.7142 10.7436 10.7436 10.7460 10.7460 10.7479 10.7479
10.9078 10.9078 10.9103 10.9103 11.0717 11.0717 11.0943 11.0943
11.1790 11.1792 11.2457 11.2457 11.2478 11.2478 11.2520 11.2521
11.2532 11.2533 11.2923 11.2923 11.2931 11.2931 11.3557 11.3557
11.3592 11.3592 11.3609 11.3609 11.3946 11.3947 11.4902 11.4903
11.5025 11.5026 11.5251 11.5253 11.5407 11.5407 11.5462 11.5462
11.5752 11.5753 11.5780 11.5781 11.6121 11.6123 11.6372 11.6372
11.6476 11.6476 11.6518 11.6519 11.6694 11.6695 11.6695 11.6695
11.7194 11.7195 11.7934 11.7934 11.9182 11.9182 11.9998 11.9998
12.0022 12.0022 12.0086 12.0086 12.0251 12.0251 12.0260 12.0260
12.0950 12.0950 12.0980 12.0980 12.2215 12.2215 12.2289 12.2290
12.2527 12.2527 12.2675 12.2675 12.3953 12.3953 12.5197 12.5197
12.5497 12.5498 12.5615 12.5615 12.5777 12.5778 12.5794 12.5794
12.6057 12.6058 12.6753 12.6753 12.7152 12.7152 12.7256 12.7257
12.7276 12.7277 12.7376 12.7377 12.7390 12.7391 12.7432 12.7434
12.7638 12.7638 12.7660 12.7660 12.7661 12.7661 12.8169 12.8169
12.8181 12.8181 12.8317 12.8318 12.9311 12.9312 12.9315 12.9316
12.9430 12.9431 12.9907 12.9907 13.2586 13.2587 13.5277 13.5277
14.0540 14.0541 14.0545 14.0546 14.4990 14.4990 14.4996 14.4996
14.8559 14.8559 15.4967 15.4967 15.4972 15.4973 16.3479 16.3479
16.5243 16.5243 16.5255 16.5255 17.1639 17.1639 18.8307 18.8308
k = 0.0000 0.1571 0.0000 ( 12277 PWs) bands (ev):
5.2904 6.1624 6.5736 6.5798 7.3528 7.3712 8.9578 9.0449
9.1850 9.2987 9.3659 9.4798 9.5138 9.5152 9.5637 9.5764
9.5897 9.5912 9.6702 9.6706 9.6973 9.6973 9.8067 9.8284
9.8456 9.8457 9.9047 9.9050 10.0284 10.0286 10.0370 10.0383
10.1116 10.1126 10.1143 10.1769 10.1829 10.3325 10.3501 10.3516
10.3575 10.3586 10.4009 10.4232 10.4246 10.4292 10.4305 10.4321
10.5667 10.5681 10.6068 10.6108 10.6415 10.6441 10.9571 10.9664
10.9779 10.9784 10.9987 11.0939 11.1236 11.1285 11.1391 11.1437
11.1449 11.1752 11.2013 11.2014 11.2058 11.2381 11.2403 11.2405
11.2681 11.2698 11.3381 11.3397 11.3541 11.3571 11.3987 11.4101
11.4505 11.4557 11.4828 11.4944 11.4964 11.4985 11.5027 11.5129
11.5132 11.5327 11.5351 11.5415 11.5435 11.5446 11.5802 11.5946
11.6007 11.6012 11.6050 11.6087 11.6113 11.6203 11.6212 11.6303
11.6580 11.6728 11.6957 11.7320 11.7327 11.7760 11.8618 11.8812
11.8832 11.8937 11.9071 11.9074 11.9155 11.9241 11.9322 11.9341
11.9513 12.0336 12.0487 12.0562 12.0590 12.0639 12.0710 12.0759
12.1131 12.1977 12.2111 12.2112 12.2156 12.2492 12.2506 12.2638
12.2840 12.2856 12.2911 12.2986 12.3325 12.3348 12.3484 12.3718
12.3720 12.3840 12.4599 12.4737 12.4741 12.4783 12.4793 12.4813
12.5145 12.5250 12.5257 12.5293 12.7034 12.7038 12.7040 12.7298
12.7303 12.7582 12.7725 12.7787 12.7837 12.7893 12.7964 12.8013
12.8256 12.8259 12.8266 12.8279 12.8393 12.8393 12.8398 12.8406
12.8440 12.8492 12.8506 12.8818 12.8818 12.8922 12.8925 12.9380
12.9392 12.9590 12.9760 12.9770 13.0617 13.1997 13.3712 13.8925
14.1404 14.1405 14.2193 14.2204 14.4091 14.5812 14.6051 14.6240
14.6331 14.6333 14.7002 14.7018 14.7477 14.7486 16.0573 16.0585
16.4475 16.4477 16.8332 17.5719 17.5721 17.7315 17.7328 18.3212
k = 0.0000 0.1571-0.1667 ( 12262 PWs) bands (ev):
5.6213 5.6219 6.4708 6.4787 7.9398 8.0211 8.5642 8.6226
9.0282 9.0658 9.3329 9.3680 9.3695 9.3875 9.5745 9.7180
9.7188 9.7276 9.7277 9.8022 9.8202 9.8207 9.8322 9.8324
9.8413 9.8521 9.9107 9.9111 10.0010 10.0016 10.0726 10.0737
10.1327 10.1329 10.1469 10.1937 10.1951 10.1987 10.1989 10.1998
10.2002 10.3962 10.3989 10.4014 10.4063 10.4110 10.4592 10.4597
10.6787 10.7293 10.7295 10.8514 10.8527 10.8596 10.8626 10.8632
10.8766 10.9425 10.9448 10.9557 11.0142 11.0334 11.0334 11.0827
11.0829 11.1081 11.1549 11.1575 11.1597 11.1913 11.2422 11.2442
11.2806 11.3023 11.3730 11.3752 11.3755 11.3758 11.3815 11.3837
11.3916 11.3997 11.4014 11.4026 11.4158 11.4164 11.4212 11.4240
11.4278 11.4429 11.4806 11.5151 11.5158 11.5347 11.5441 11.5482
11.5516 11.5542 11.5591 11.6004 11.6026 11.6491 11.6582 11.6587
11.6780 11.7232 11.7245 11.7522 11.7734 11.8451 11.8496 11.8519
11.8586 11.8597 11.9018 11.9045 11.9087 11.9146 11.9565 11.9815
12.0772 12.1165 12.1490 12.1814 12.1825 12.1927 12.1936 12.2092
12.2219 12.2345 12.2644 12.2689 12.2781 12.2792 12.2839 12.3057
12.3072 12.3159 12.3249 12.3818 12.3820 12.4270 12.4298 12.4314
12.4320 12.4620 12.4683 12.5022 12.5145 12.5414 12.5433 12.5491
12.5497 12.5663 12.5988 12.6015 12.6079 12.6165 12.6189 12.6293
12.6296 12.6376 12.6380 12.6963 12.7002 12.7218 12.7887 12.7947
12.7956 12.8173 12.8292 12.8312 12.8328 12.8688 12.8694 12.8711
12.8750 12.8888 12.8896 12.8970 12.9135 12.9139 12.9188 12.9432
12.9432 12.9442 12.9761 12.9766 13.1395 13.1417 13.3326 13.5860
13.5867 13.7315 14.1648 14.2157 14.2160 14.2796 14.2796 14.8147
14.8860 15.2173 15.2187 15.3839 15.3843 15.8132 15.9294 15.9302
16.3236 16.3252 16.4064 16.6875 16.6883 16.6925 18.2616 18.3873
k = 0.1179 0.0393 0.0000 ( 12260 PWs) bands (ev):
5.1786 6.4746 6.4766 7.2817 8.0146 8.2662 8.3453 8.7586
8.8429 8.9003 8.9853 9.1783 9.2871 9.4091 9.4394 9.4747
9.5514 9.6041 9.6233 9.6440 9.7424 9.8367 9.8645 9.8741
9.9097 9.9880 10.0121 10.0529 10.0777 10.0794 10.0807 10.0860
10.0861 10.0975 10.1370 10.3088 10.3824 10.4001 10.4005 10.4020
10.4079 10.4101 10.4240 10.4539 10.4832 10.5480 10.5835 10.6569
10.6650 10.7356 10.7453 10.8060 10.8546 10.8774 10.9154 10.9360
10.9483 10.9575 10.9900 10.9996 11.0316 11.0377 11.0512 11.0732
11.0751 11.0845 11.0984 11.1320 11.1329 11.1738 11.1741 11.2402
11.2613 11.2882 11.2985 11.3165 11.3385 11.3560 11.3581 11.3769
11.3886 11.3892 11.4039 11.4073 11.4142 11.4165 11.4511 11.4626
11.4745 11.4761 11.4771 11.4960 11.5058 11.5075 11.5214 11.5292
11.5436 11.5524 11.5605 11.5828 11.5943 11.5969 11.5999 11.6005
11.6062 11.6261 11.6293 11.6488 11.6570 11.6674 11.6742 11.6992
11.7156 11.7173 11.7178 11.7203 11.7439 11.7473 11.7786 11.7828
11.8254 11.8269 11.8607 11.8667 11.8913 12.0159 12.0720 12.0830
12.0917 12.1356 12.1917 12.2033 12.2079 12.2448 12.2457 12.2691
12.2898 12.2960 12.3001 12.3123 12.3748 12.3802 12.3855 12.3879
12.3922 12.4105 12.4243 12.4293 12.4426 12.4933 12.5340 12.5788
12.5836 12.6473 12.6729 12.6761 12.6900 12.7001 12.7151 12.7251
12.7579 12.7627 12.7651 12.7691 12.7705 12.7732 12.7738 12.7770
12.7824 12.7868 12.7876 12.7916 12.8021 12.8069 12.8088 12.8181
12.8185 12.8219 12.8481 12.8544 12.8707 12.8708 12.8716 12.8723
12.9236 12.9425 12.9533 12.9573 13.0350 13.0894 13.1649 13.3055
13.4223 13.5602 13.6738 13.7499 13.8385 14.7383 15.0002 15.3046
15.4698 15.5306 15.5717 15.6315 15.6807 15.7654 16.1909 16.3135
16.6762 16.6835 16.9310 17.0401 17.4043 17.8102 18.0379 18.5459
k = 0.1179 0.0393-0.1667 ( 12262 PWs) bands (ev):
5.5121 5.5123 7.5499 7.5620 7.8927 7.9125 8.2355 8.2464
8.9574 9.0382 9.1013 9.1607 9.2821 9.3089 9.3305 9.5168
9.5818 9.6719 9.6771 9.7133 9.7553 9.7925 9.7945 9.7971
9.8745 9.9053 10.0299 10.1005 10.1658 10.1664 10.1698 10.1757
10.1774 10.1804 10.1952 10.2305 10.2438 10.2787 10.2891 10.3563
10.3590 10.3721 10.6103 10.6237 10.6575 10.6708 10.6738 10.6913
10.6918 10.7107 10.7331 10.7352 10.7445 10.7550 10.7741 10.8120
10.8145 10.8430 10.9617 11.0085 11.0212 11.0230 11.0254 11.0396
11.0457 11.0581 11.1090 11.1483 11.1484 11.1674 11.1898 11.2158
11.2255 11.2571 11.2600 11.2718 11.2726 11.2807 11.2815 11.2951
11.3013 11.3085 11.3416 11.3450 11.3560 11.3739 11.3965 11.4141
11.4656 11.4659 11.4913 11.5061 11.5146 11.5250 11.5377 11.5405
11.5504 11.5525 11.5568 11.5586 11.6114 11.6142 11.6165 11.6448
11.6453 11.6503 11.6579 11.6627 11.6694 11.6973 11.7175 11.7287
11.7460 11.7509 11.7526 11.7668 11.8914 11.9016 11.9551 11.9733
11.9734 11.9944 12.0109 12.0156 12.0820 12.0821 12.0935 12.1051
12.1089 12.1244 12.1428 12.1666 12.1817 12.1896 12.2265 12.2290
12.2611 12.2638 12.2838 12.2902 12.2962 12.3066 12.3083 12.3211
12.4018 12.4226 12.5261 12.5498 12.6080 12.6095 12.6149 12.6224
12.6338 12.6536 12.6563 12.6567 12.6597 12.6772 12.6936 12.7053
12.7056 12.7070 12.7072 12.7112 12.7373 12.7419 12.7424 12.7444
12.7481 12.7492 12.7507 12.7525 12.7551 12.8020 12.8024 12.8036
12.8060 12.8065 12.8101 12.8179 12.8405 12.8803 12.9213 12.9214
12.9410 12.9417 12.9750 12.9754 12.9845 13.1118 13.2822 13.3189
13.3950 13.5087 13.5405 13.8419 14.0254 14.3402 14.8780 15.0018
15.1480 15.3337 15.3611 15.5904 16.1013 16.1945 16.3388 16.7112
16.9032 16.9198 17.0188 17.0287 17.4777 17.6422 18.3893 18.6863
k = 0.1179 0.1964 0.0000 ( 12243 PWs) bands (ev):
5.6218 6.0553 6.8819 6.8850 7.2706 7.2780 8.6749 9.1954
9.3105 9.3188 9.3200 9.3397 9.3653 9.4191 9.4991 9.5576
9.5577 9.6000 9.6322 9.6365 9.6656 9.7611 9.7749 9.8383
9.8430 9.9240 9.9729 10.0100 10.1821 10.1962 10.1979 10.1996
10.2063 10.2369 10.2388 10.2660 10.2677 10.2969 10.3026 10.3061
10.3167 10.3650 10.4625 10.4740 10.4925 10.5030 10.5041 10.5129
10.5234 10.5409 10.5733 10.5842 10.5926 10.6054 10.8370 10.8458
10.8489 10.9252 11.0111 11.0320 11.0358 11.0556 11.0597 11.1033
11.1168 11.1435 11.1899 11.2105 11.2252 11.2561 11.2600 11.2832
11.2926 11.3046 11.3160 11.3218 11.3267 11.3437 11.3588 11.3674
11.3735 11.3812 11.3903 11.4219 11.4254 11.4391 11.5028 11.5041
11.5138 11.5240 11.5316 11.5414 11.5441 11.5507 11.5530 11.5648
11.5685 11.5709 11.5753 11.5909 11.5960 11.6111 11.6269 11.6356
11.6952 11.7049 11.7527 11.7798 11.7820 11.7951 11.7952 11.8125
11.8145 11.8214 11.8235 11.8330 11.8350 11.8685 11.8897 12.0149
12.0236 12.0401 12.0484 12.0803 12.0886 12.0940 12.0993 12.1011
12.1023 12.1640 12.1847 12.2030 12.2053 12.2105 12.2136 12.2167
12.2389 12.2622 12.2785 12.2874 12.2973 12.3003 12.3076 12.3198
12.3401 12.3405 12.3506 12.3662 12.3816 12.4724 12.4881 12.4968
12.5047 12.5164 12.5655 12.6050 12.6074 12.6194 12.6273 12.6714
12.6747 12.6819 12.6995 12.7054 12.7074 12.7210 12.7263 12.7356
12.7462 12.7488 12.7587 12.7610 12.7710 12.7851 12.7891 12.7900
12.7911 12.8153 12.8173 12.8221 12.8261 12.8497 12.8801 12.8866
12.9082 12.9150 13.2215 13.2622 13.3493 13.4210 13.4909 13.5150
13.5384 13.8143 13.8332 14.0679 14.0919 14.2910 14.3378 14.3554
14.5771 14.5978 14.7760 14.9849 15.6157 15.7439 15.8033 16.0967
16.4575 16.5004 17.1248 17.5572 18.0145 18.1912 18.4331 18.5413
k = 0.1179 0.1964-0.1667 ( 12250 PWs) bands (ev):
5.9474 5.9479 6.3704 6.3734 8.2001 8.2770 8.5104 8.5779
8.8688 8.8890 9.2477 9.3440 9.3819 9.4379 9.4470 9.4600
9.5951 9.5954 9.7083 9.7270 9.8135 9.8778 9.8997 9.9188
9.9375 9.9498 9.9700 10.0681 10.0898 10.0899 10.0939 10.1155
10.2735 10.2763 10.2796 10.2801 10.2845 10.2867 10.2886 10.3275
10.3643 10.3743 10.3781 10.3822 10.3873 10.3895 10.4088 10.4669
10.6706 10.7504 10.7605 10.7785 10.7999 10.8364 10.8455 10.8659
10.8692 10.8794 10.8907 10.9045 10.9152 10.9405 10.9844 11.0322
11.0476 11.0955 11.1034 11.1190 11.1605 11.1680 11.2169 11.2175
11.2465 11.2772 11.2775 11.2806 11.3164 11.3270 11.3301 11.3344
11.3578 11.3612 11.3848 11.4004 11.4143 11.4249 11.4330 11.4504
11.4546 11.4652 11.4673 11.5076 11.5672 11.5960 11.5961 11.6060
11.6067 11.6074 11.6103 11.6347 11.6410 11.6430 11.6507 11.6580
11.7101 11.7150 11.7160 11.8068 11.8542 11.8631 11.8672 11.8713
11.8729 11.8763 11.8875 11.8897 11.9056 11.9234 11.9409 11.9485
12.0037 12.0445 12.0483 12.0587 12.0806 12.0868 12.1070 12.1167
12.1261 12.1261 12.1308 12.1361 12.1672 12.2263 12.2393 12.2437
12.2754 12.2848 12.3361 12.3512 12.3553 12.3616 12.3830 12.3849
12.3885 12.4064 12.4102 12.4130 12.4423 12.4575 12.4673 12.4771
12.5219 12.5266 12.5342 12.5585 12.5971 12.5992 12.6169 12.6229
12.6293 12.6594 12.6600 12.6953 12.7107 12.7144 12.7437 12.7665
12.7681 12.7715 12.7779 12.7992 12.8238 12.8380 12.8386 12.8407
12.8443 12.8458 12.8470 12.8805 12.8881 12.9003 12.9005 12.9012
12.9016 12.9562 12.9870 12.9938 13.0994 13.2531 13.2590 13.2742
13.6601 13.7333 14.0234 14.0285 14.0608 14.1470 14.2575 14.3348
14.5718 14.9358 15.4360 15.8075 15.8467 15.9339 16.1665 16.1845
16.2874 16.5312 16.5954 16.9021 17.2492 17.5859 17.8335 18.2584
k = 0.1179-0.1179 0.0000 ( 12267 PWs) bands (ev):
5.3273 6.6108 6.6156 6.6158 7.7465 7.7792 8.7339 8.7449
9.1464 9.1479 9.1497 9.3282 9.3295 9.3907 9.4607 9.5089
9.5105 9.6486 9.6514 9.6832 9.7047 9.7324 9.7329 9.7448
9.9260 9.9820 10.1162 10.1172 10.1191 10.1195 10.1248 10.1510
10.1627 10.1955 10.1964 10.1966 10.1981 10.4030 10.4144 10.4308
10.4318 10.4335 10.4354 10.4364 10.4437 10.4702 10.4707 10.5095
10.5516 10.6825 10.6852 10.6854 10.7116 10.7409 10.8794 10.8843
10.9200 10.9342 10.9547 10.9929 11.0628 11.0680 11.0693 11.0924
11.1174 11.1323 11.1324 11.1404 11.1787 11.1814 11.2050 11.2530
11.2545 11.2950 11.2953 11.3588 11.3609 11.3630 11.3652 11.3807
11.3952 11.4110 11.4136 11.4188 11.4917 11.4979 11.5095 11.5201
11.5240 11.5367 11.5392 11.5424 11.5428 11.5462 11.5732 11.5769
11.5813 11.5977 11.5980 11.6020 11.6079 11.6097 11.6333 11.6334
11.6399 11.6404 11.6469 11.6525 11.6562 11.6691 11.6732 11.6958
11.6979 11.7164 11.7165 11.7194 11.7525 11.7536 11.7732 11.8963
11.9167 11.9167 11.9347 11.9425 12.0259 12.0290 12.0386 12.0436
12.1212 12.1372 12.1686 12.1802 12.2145 12.2242 12.2508 12.2723
12.3147 12.3149 12.3580 12.3610 12.3664 12.3992 12.4131 12.4170
12.4284 12.4320 12.4454 12.4524 12.4582 12.5022 12.5030 12.5235
12.5342 12.5586 12.5588 12.5615 12.5654 12.5741 12.5755 12.6049
12.7110 12.7240 12.7258 12.7292 12.7399 12.7413 12.7439 12.7592
12.7618 12.7932 12.7973 12.8099 12.8103 12.8145 12.8158 12.8218
12.8312 12.8319 12.8335 12.8440 12.8503 12.8505 12.8531 12.9302
12.9344 12.9452 13.0369 13.1273 13.1274 13.2286 13.2574 13.3248
13.3301 13.5312 13.8140 14.0517 14.0531 14.2958 14.6471 14.8554
15.2258 15.2261 15.3742 15.4946 15.4962 15.6320 16.3506 16.4974
16.4990 16.5226 16.5260 16.7427 17.5606 17.9307 18.3865 18.3868
k = 0.1179-0.1179-0.1667 ( 12254 PWs) bands (ev):
5.6583 5.6587 6.9132 6.9205 7.9898 8.0454 8.8798 8.8954
8.8956 8.8956 8.8959 8.9668 9.1360 9.4148 9.4912 9.5215
9.5341 9.5347 9.7050 9.7075 9.8431 9.8455 9.8600 9.8876
9.8885 10.0567 10.1047 10.1058 10.1058 10.1074 10.1284 10.2030
10.2036 10.2051 10.2110 10.2128 10.2186 10.2238 10.2426 10.2616
10.3512 10.4720 10.4755 10.5101 10.5103 10.5141 10.5417 10.5686
10.6135 10.7285 10.7453 10.7682 10.7920 10.8438 10.8715 10.8724
10.8754 10.8758 10.8970 10.9374 10.9657 11.0009 11.0021 11.0049
11.0054 11.1092 11.1126 11.1235 11.2534 11.2536 11.2537 11.2550
11.2556 11.2712 11.2732 11.2735 11.2844 11.3061 11.3240 11.3254
11.3264 11.3298 11.3566 11.3569 11.3581 11.3588 11.3634 11.3960
11.3972 11.4279 11.4505 11.4696 11.4999 11.5009 11.5196 11.5197
11.5242 11.5505 11.5566 11.5737 11.5798 11.5943 11.6193 11.6757
11.6876 11.7187 11.7532 11.7534 11.7540 11.7550 11.8238 11.8514
11.8990 11.9001 11.9018 11.9032 11.9071 11.9339 11.9413 12.0060
12.0131 12.0145 12.0560 12.0924 12.1265 12.1269 12.1278 12.1335
12.1358 12.1464 12.1512 12.1612 12.1751 12.1852 12.2159 12.2161
12.2365 12.2680 12.2700 12.2840 12.3000 12.3085 12.3192 12.3271
12.3695 12.4217 12.4792 12.4892 12.4892 12.4930 12.4934 12.4973
12.5280 12.6070 12.6119 12.6164 12.6204 12.6280 12.6475 12.6548
12.6698 12.6870 12.6886 12.6902 12.6910 12.7113 12.7162 12.7765
12.7846 12.7867 12.7951 12.8031 12.8065 12.8124 12.8254 12.8356
12.8367 12.8367 12.8457 12.8459 12.8463 12.8530 12.8728 12.8989
12.9131 12.9150 12.9550 12.9550 13.1960 13.1979 13.1980 13.2007
13.2742 13.7359 13.7875 13.7952 14.4429 14.4436 14.6595 14.6617
15.0709 15.0730 15.6898 15.7582 15.7588 15.7593 15.7605 15.9356
16.5592 16.9912 16.9942 17.0733 17.3581 17.8830 17.9672 18.3929
k = 0.2357 0.0786 0.0000 ( 12272 PWs) bands (ev):
5.7307 6.9868 6.9869 7.3736 7.7268 8.3310 8.4031 8.4380
8.6637 8.7020 8.7442 9.1184 9.1721 9.3151 9.4271 9.4532
9.5834 9.6928 9.7785 9.8234 9.8618 9.8904 9.9609 10.0035
10.0562 10.1827 10.2184 10.2209 10.2244 10.2266 10.2512 10.2565
10.2677 10.3054 10.3222 10.3427 10.3720 10.3984 10.4421 10.4920
10.5140 10.5233 10.5302 10.5688 10.6029 10.6063 10.6119 10.6234
10.6550 10.6830 10.6992 10.7026 10.7178 10.7205 10.7569 10.7977
10.8473 10.8493 10.8918 10.9024 10.9071 10.9150 10.9301 10.9956
11.0011 11.0042 11.0108 11.0410 11.0578 11.0652 11.1222 11.1564
11.1686 11.1856 11.1856 11.1887 11.2142 11.2196 11.2445 11.2641
11.2773 11.2818 11.2965 11.3142 11.3210 11.3292 11.3344 11.3388
11.3419 11.3567 11.3568 11.3776 11.3914 11.3957 11.3960 11.4307
11.4362 11.4935 11.5367 11.5482 11.5524 11.5619 11.5626 11.5839
11.6216 11.6703 11.6810 11.7058 11.7452 11.7550 11.7706 11.7737
11.7840 11.7954 11.8041 11.8145 11.8291 11.8309 11.8517 11.8765
11.9937 12.0082 12.0156 12.0364 12.0434 12.0487 12.0530 12.0597
12.0715 12.0970 12.1224 12.1304 12.1367 12.1381 12.1598 12.1776
12.1936 12.2017 12.2140 12.2339 12.2383 12.2614 12.2840 12.2890
12.2918 12.2959 12.2981 12.3403 12.3531 12.4595 12.4673 12.4733
12.4763 12.5238 12.5250 12.5342 12.5506 12.5538 12.5811 12.5922
12.6081 12.6140 12.6154 12.6228 12.6255 12.6342 12.6451 12.6721
12.6736 12.6902 12.7162 12.7189 12.7342 12.7439 12.7443 12.7478
12.7487 12.8137 12.8162 12.8171 12.8204 12.8334 12.8722 12.8805
12.8963 12.9016 12.9478 12.9485 13.0054 13.0506 13.1917 13.2106
13.4085 13.6151 13.6293 13.7063 13.8818 14.7436 14.8206 15.0513
15.1701 15.5472 15.5810 15.5877 16.0275 16.0800 16.4000 16.5801
16.6120 16.8874 16.9449 17.3817 18.1925 18.7237 18.7495 18.9607
k = 0.2357 0.0786-0.1667 ( 12242 PWs) bands (ev):
6.0548 6.0563 7.6477 7.6589 7.9739 8.0094 8.3273 8.3386
8.4986 8.6323 8.9040 8.9452 9.2987 9.3231 9.4323 9.5566
9.6184 9.6622 9.7333 9.8467 9.9430 9.9438 9.9902 9.9993
10.0000 10.0612 10.1428 10.1465 10.2030 10.3005 10.3025 10.3058
10.3184 10.3346 10.3386 10.3676 10.3794 10.3870 10.4012 10.4091
10.4631 10.4888 10.5662 10.5900 10.5982 10.6138 10.6462 10.6551
10.6565 10.6637 10.6766 10.6808 10.7210 10.7373 10.7473 10.8078
10.8089 10.8241 10.8841 10.9043 10.9184 10.9363 10.9404 10.9449
10.9868 11.0157 11.0170 11.0457 11.0540 11.0544 11.0583 11.0662
11.0713 11.0791 11.1337 11.1431 11.1503 11.1697 11.1901 11.1919
11.1974 11.2013 11.2485 11.2641 11.3196 11.3251 11.3433 11.4079
11.4113 11.4401 11.4518 11.4705 11.4906 11.4961 11.5032 11.5136
11.5188 11.5228 11.5261 11.5472 11.5538 11.6105 11.6276 11.6553
11.6778 11.6806 11.7047 11.7151 11.7252 11.7756 11.7917 11.7923
11.8156 11.8173 11.8468 11.8522 11.8603 11.8669 11.8729 11.9259
11.9263 11.9579 11.9657 11.9828 11.9908 11.9951 11.9995 12.0136
12.0211 12.0505 12.0582 12.0648 12.1102 12.1514 12.1620 12.1632
12.1772 12.1839 12.2073 12.2374 12.2530 12.3319 12.3326 12.3479
12.3519 12.3798 12.4140 12.4232 12.4443 12.4458 12.4705 12.4708
12.4814 12.4909 12.4910 12.4952 12.5028 12.5317 12.5385 12.5673
12.5703 12.5766 12.5805 12.6408 12.6441 12.6775 12.6994 12.7217
12.7288 12.7622 12.7639 12.7800 12.7858 12.7917 12.7922 12.7963
12.8083 12.8093 12.8139 12.8143 12.8155 12.8258 12.8372 12.8477
12.8526 12.8553 12.8955 12.8964 12.9354 12.9745 12.9752 12.9799
13.4061 13.4665 13.8038 13.8241 13.9251 14.4011 14.6072 14.7074
14.8342 15.2449 15.5000 16.0602 16.4502 16.8889 16.8890 17.2130
17.2812 17.4183 17.4313 17.7476 17.8582 17.9033 17.9870 18.1260
k = 0.2357 0.2357 0.0000 ( 12284 PWs) bands (ev):
6.2998 6.2999 7.5001 7.5002 7.5048 7.5050 7.5051 8.5049
8.5051 9.1174 9.1184 9.5636 9.5638 9.5641 9.5656 9.7959
9.7960 9.8441 9.8448 9.8460 9.8473 9.8671 9.8679 9.8682
9.8682 9.8684 9.8689 10.0481 10.0495 10.3497 10.3518 10.3614
10.3615 10.3669 10.3674 10.3768 10.3770 10.3775 10.3778 10.3911
10.3933 10.3955 10.5590 10.5604 10.5615 10.6282 10.6289 10.6296
10.6298 10.6334 10.6340 10.6349 10.6350 10.6550 10.6571 10.6593
10.6599 10.8578 10.8583 11.0036 11.0039 11.0062 11.0939 11.0941
11.0974 11.0981 11.1065 11.1073 11.1454 11.1469 11.1477 11.1490
11.1509 11.1511 11.1936 11.1958 11.1967 11.1985 11.1998 11.2013
11.2888 11.2891 11.2913 11.3618 11.3627 11.3717 11.3737 11.4108
11.4122 11.4123 11.4125 11.5076 11.5098 11.5410 11.5421 11.5438
11.5824 11.5837 11.5924 11.5947 11.5954 11.5971 11.6157 11.6189
11.6249 11.6260 11.6745 11.6755 11.6759 11.6770 11.6945 11.6950
11.7276 11.7286 11.7300 11.7312 11.7607 11.7625 11.8559 11.8598
11.8616 11.8844 11.8855 11.9679 11.9680 11.9726 12.0890 12.0922
12.1550 12.1556 12.1954 12.1954 12.2001 12.2285 12.2293 12.2294
12.2304 12.2331 12.2340 12.3107 12.3109 12.3142 12.3143 12.3157
12.3158 12.3539 12.3560 12.3888 12.3894 12.4118 12.4130 12.4135
12.4142 12.5033 12.5043 12.5051 12.5053 12.5063 12.5065 12.5089
12.5101 12.5438 12.5454 12.5924 12.5944 12.6362 12.6402 12.6404
12.6413 12.6417 12.6420 12.6432 12.6701 12.6733 12.6756 12.6762
12.7445 12.7466 12.7474 12.8586 12.8600 12.8601 12.8616 12.8622
12.8634 12.8758 12.8765 12.8767 12.8774 13.3500 13.3527 14.1005
14.1014 14.1015 14.1019 14.3627 14.3643 14.3646 14.3657 14.3659
14.3662 14.9662 14.9669 14.9678 14.9684 14.9795 14.9810 17.1556
17.1557 17.6698 17.6703 17.6716 18.6437 18.6441 18.6464 18.6468
k = 0.2357 0.2357-0.1667 ( 12250 PWs) bands (ev):
6.6108 6.6109 6.6156 6.6157 7.7792 7.7793 8.7331 8.7333
8.7450 8.7450 9.1467 9.1480 9.3289 9.3294 9.4603 9.4609
9.7318 9.7318 9.7426 9.7435 9.9249 9.9253 9.9822 9.9835
10.1140 10.1144 10.1486 10.1510 10.1591 10.1602 10.1970 10.1980
10.3999 10.4008 10.4146 10.4157 10.4287 10.4305 10.4305 10.4318
10.4394 10.4400 10.4407 10.4410 10.4759 10.4764 10.5053 10.5055
10.5552 10.5563 10.6796 10.6806 10.7112 10.7113 10.8793 10.8804
10.8822 10.8832 10.9218 10.9237 10.9356 10.9361 10.9584 10.9590
10.9930 10.9948 11.0640 11.0646 11.0934 11.0944 11.1175 11.1181
11.1349 11.1357 11.1426 11.1453 11.1795 11.1800 11.2023 11.2048
11.3597 11.3619 11.3819 11.3839 11.4087 11.4106 11.4230 11.4234
11.5106 11.5119 11.5229 11.5238 11.5421 11.5432 11.5436 11.5464
11.5797 11.5817 11.6009 11.6022 11.6024 11.6036 11.6039 11.6072
11.6323 11.6326 11.6416 11.6428 11.6518 11.6542 11.6962 11.6982
11.7146 11.7152 11.7573 11.7589 11.7711 11.7719 11.8923 11.8940
11.9128 11.9159 11.9318 11.9336 11.9422 11.9432 12.0398 12.0400
12.1210 12.1214 12.1364 12.1374 12.1708 12.1735 12.1855 12.1865
12.2188 12.2198 12.2514 12.2540 12.3149 12.3156 12.3160 12.3191
12.3564 12.3565 12.3629 12.3629 12.4113 12.4135 12.4182 12.4201
12.4338 12.4343 12.4468 12.4476 12.4536 12.4557 12.5089 12.5094
12.5307 12.5344 12.5563 12.5565 12.5673 12.5676 12.7242 12.7243
12.7528 12.7535 12.7556 12.7558 12.7938 12.7969 12.8100 12.8102
12.8176 12.8200 12.8319 12.8322 12.8337 12.8346 12.8440 12.8443
12.8485 12.8508 13.0387 13.0391 13.1248 13.1253 13.2247 13.2264
13.3264 13.3275 13.8126 13.8152 14.2924 14.2937 14.6447 14.6466
15.2260 15.2268 15.3759 15.3765 15.6292 15.6301 16.4956 16.4961
16.7434 16.7438 17.5602 17.5608 17.9314 17.9316 18.3865 18.3866
k = 0.2357-0.0786 0.0000 ( 12276 PWs) bands (ev):
5.7307 6.9867 6.9870 7.3737 7.7267 8.3313 8.4033 8.4383
8.6639 8.7016 8.7438 9.1192 9.1721 9.3147 9.4264 9.4524
9.5843 9.6933 9.7788 9.8216 9.8620 9.8901 9.9587 10.0027
10.0577 10.1810 10.2189 10.2214 10.2232 10.2268 10.2509 10.2564
10.2698 10.3070 10.3228 10.3450 10.3703 10.3968 10.4426 10.4912
10.5140 10.5239 10.5323 10.5691 10.6030 10.6053 10.6114 10.6236
10.6547 10.6825 10.7000 10.7005 10.7157 10.7195 10.7592 10.7964
10.8446 10.8509 10.8921 10.9019 10.9079 10.9159 10.9290 10.9969
10.9993 11.0064 11.0125 11.0396 11.0568 11.0664 11.1240 11.1549
11.1697 11.1848 11.1877 11.1881 11.2160 11.2192 11.2446 11.2635
11.2762 11.2819 11.2961 11.3157 11.3212 11.3269 11.3371 11.3390
11.3407 11.3564 11.3594 11.3765 11.3931 11.3939 11.3983 11.4332
11.4355 11.4910 11.5380 11.5474 11.5528 11.5597 11.5643 11.5813
11.6239 11.6681 11.6838 11.7057 11.7446 11.7558 11.7730 11.7752
11.7808 11.7951 11.8042 11.8149 11.8301 11.8335 11.8543 11.8768
11.9910 12.0063 12.0143 12.0343 12.0414 12.0465 12.0561 12.0610
12.0700 12.0976 12.1228 12.1295 12.1358 12.1377 12.1615 12.1770
12.1938 12.2044 12.2128 12.2334 12.2353 12.2613 12.2865 12.2895
12.2914 12.2956 12.2979 12.3386 12.3542 12.4579 12.4674 12.4706
12.4768 12.5219 12.5267 12.5345 12.5508 12.5537 12.5793 12.5894
12.6057 12.6137 12.6156 12.6212 12.6252 12.6309 12.6480 12.6733
12.6748 12.6903 12.7162 12.7218 12.7318 12.7445 12.7465 12.7505
12.7524 12.8099 12.8140 12.8141 12.8207 12.8309 12.8749 12.8835
12.9000 12.9035 12.9490 12.9492 13.0031 13.0524 13.1889 13.2134
13.4103 13.6139 13.6272 13.7076 13.8804 14.7419 14.8199 15.0523
15.1698 15.5471 15.5812 15.5870 16.0263 16.0807 16.4005 16.5809
16.6113 16.8877 16.9461 17.3824 18.1932 18.7240 18.7495 18.9608
k = 0.2357-0.0786-0.1667 ( 12242 PWs) bands (ev):
6.0548 6.0563 7.6479 7.6590 7.9736 8.0094 8.3271 8.3388
8.4991 8.6324 8.9035 8.9449 9.2990 9.3237 9.4324 9.5568
9.6179 9.6614 9.7313 9.8458 9.9433 9.9446 9.9913 9.9993
10.0001 10.0606 10.1414 10.1483 10.2053 10.2995 10.3033 10.3058
10.3187 10.3337 10.3387 10.3676 10.3772 10.3854 10.4014 10.4064
10.4639 10.4886 10.5680 10.5907 10.6006 10.6157 10.6467 10.6542
10.6551 10.6628 10.6756 10.6799 10.7206 10.7379 10.7464 10.8057
10.8088 10.8254 10.8833 10.9061 10.9191 10.9388 10.9421 10.9436
10.9879 11.0153 11.0158 11.0431 11.0519 11.0549 11.0604 11.0641
11.0710 11.0803 11.1343 11.1452 11.1509 11.1710 11.1896 11.1917
11.1954 11.2038 11.2495 11.2629 11.3176 11.3266 11.3428 11.4095
11.4102 11.4426 11.4527 11.4717 11.4924 11.4960 11.5002 11.5157
11.5163 11.5233 11.5244 11.5490 11.5510 11.6122 11.6300 11.6583
11.6762 11.6818 11.7050 11.7180 11.7264 11.7731 11.7913 11.7916
11.8159 11.8167 11.8461 11.8516 11.8588 11.8643 11.8726 11.9274
11.9290 11.9589 11.9647 11.9802 11.9888 11.9941 12.0024 12.0118
12.0210 12.0488 12.0601 12.0663 12.1093 12.1515 12.1619 12.1625
12.1762 12.1826 12.2108 12.2381 12.2514 12.3296 12.3330 12.3447
12.3511 12.3795 12.4128 12.4204 12.4448 12.4449 12.4713 12.4726
12.4829 12.4909 12.4909 12.4940 12.5029 12.5308 12.5395 12.5671
12.5721 12.5760 12.5829 12.6388 12.6442 12.6792 12.6994 12.7233
12.7264 12.7604 12.7607 12.7798 12.7888 12.7937 12.7957 12.7994
12.8098 12.8118 12.8129 12.8137 12.8138 12.8279 12.8340 12.8450
12.8502 12.8542 12.8960 12.8985 12.9386 12.9753 12.9764 12.9783
13.4032 13.4653 13.8054 13.8246 13.9239 14.4012 14.6084 14.7065
14.8333 15.2431 15.5010 16.0593 16.4509 16.8899 16.8899 17.2122
17.2807 17.4176 17.4324 17.7476 17.8586 17.9036 17.9870 18.1265
k =-0.3536-0.1179 0.0000 ( 12308 PWs) bands (ev):
6.6109 6.6109 7.7486 7.7486 7.7671 7.7671 7.7792 7.7792
8.7332 8.7332 8.7449 8.7449 9.4609 9.4609 9.7438 9.7438
9.8449 9.8449 9.8456 9.8456 9.9250 9.9250 9.9816 9.9816
10.1476 10.1476 10.1586 10.1586 10.2117 10.2117 10.3072 10.3072
10.3992 10.3992 10.4190 10.4190 10.4345 10.4345 10.4407 10.4407
10.5067 10.5067 10.5505 10.5505 10.6812 10.6812 10.6907 10.6907
10.7079 10.7079 10.7141 10.7141 10.7470 10.7470 10.7500 10.7500
10.8809 10.8809 10.8842 10.8842 10.9092 10.9092 10.9145 10.9145
10.9263 10.9263 10.9367 10.9367 10.9570 10.9570 10.9945 10.9945
11.0932 11.0932 11.0974 11.0974 11.1224 11.1224 11.1421 11.1421
11.1789 11.1789 11.2003 11.2004 11.2444 11.2444 11.2471 11.2471
11.3621 11.3621 11.3823 11.3823 11.4221 11.4221 11.5154 11.5154
11.5227 11.5227 11.5445 11.5445 11.5857 11.5857 11.6019 11.6019
11.6072 11.6072 11.6467 11.6467 11.6504 11.6504 11.7714 11.7714
11.7983 11.7984 11.8942 11.8942 11.9151 11.9151 11.9329 11.9330
11.9414 11.9414 12.0012 12.0012 12.0028 12.0028 12.0062 12.0062
12.0968 12.0968 12.1028 12.1028 12.1233 12.1233 12.1410 12.1410
12.1720 12.1720 12.1845 12.1845 12.2204 12.2204 12.2266 12.2266
12.2517 12.2517 12.2538 12.2538 12.3178 12.3178 12.3186 12.3187
12.3559 12.3559 12.4112 12.4112 12.4179 12.4179 12.4448 12.4448
12.5320 12.5320 12.5449 12.5449 12.5679 12.5679 12.6756 12.6756
12.7232 12.7232 12.7529 12.7529 12.7568 12.7568 12.7651 12.7651
12.7662 12.7662 12.7665 12.7665 12.8167 12.8167 12.8291 12.8291
12.8296 12.8296 12.9840 12.9840 13.0380 13.0381 13.2245 13.2245
13.8145 13.8145 14.2957 14.2957 14.4967 14.4967 14.4974 14.4974
14.6477 14.6477 15.3767 15.3767 15.6294 15.6294 16.7415 16.7415
17.1648 17.1648 17.5588 17.5588 17.9297 17.9297 18.8622 18.8622
k =-0.3536-0.1179-0.1667 ( 12280 PWs) bands (ev):
6.9129 6.9129 6.9204 6.9204 7.9899 7.9899 8.0454 8.0454
8.8800 8.8800 8.9664 8.9664 9.4913 9.4913 9.4929 9.4929
9.6894 9.6894 9.6900 9.6900 10.0550 10.0550 10.1273 10.1273
10.1872 10.1872 10.1874 10.1875 10.2403 10.2403 10.2578 10.2578
10.3498 10.3498 10.4676 10.4676 10.4946 10.4946 10.4979 10.4979
10.5039 10.5039 10.5075 10.5075 10.5473 10.5473 10.5683 10.5684
10.6151 10.6151 10.7288 10.7288 10.7472 10.7472 10.7700 10.7700
10.7953 10.7953 10.8457 10.8457 10.8986 10.8986 10.9180 10.9180
10.9202 10.9202 10.9373 10.9373 10.9599 10.9599 11.0859 11.0859
11.1137 11.1137 11.1266 11.1266 11.1319 11.1319 11.1345 11.1345
11.2788 11.2788 11.3040 11.3040 11.3257 11.3257 11.3261 11.3261
11.3293 11.3293 11.3620 11.3620 11.4090 11.4090 11.4128 11.4128
11.4684 11.4684 11.5220 11.5220 11.5382 11.5382 11.6152 11.6152
11.6186 11.6186 11.6696 11.6696 11.6920 11.6920 11.7231 11.7231
11.8250 11.8250 11.8525 11.8525 11.9075 11.9075 11.9340 11.9340
11.9380 11.9381 11.9381 11.9381 11.9400 11.9400 12.0603 12.0603
12.0932 12.0932 12.1337 12.1337 12.1460 12.1460 12.1642 12.1643
12.1750 12.1751 12.1988 12.1988 12.2601 12.2601 12.2626 12.2626
12.2628 12.2628 12.2655 12.2655 12.2853 12.2853 12.3054 12.3054
12.3224 12.3224 12.3707 12.3707 12.4205 12.4205 12.4400 12.4400
12.4756 12.4756 12.6068 12.6068 12.6288 12.6288 12.6557 12.6557
12.6705 12.6705 12.8040 12.8040 12.8074 12.8074 12.8128 12.8128
12.8246 12.8247 12.8381 12.8381 12.8433 12.8433 12.8438 12.8438
12.8723 12.8723 12.9067 12.9068 12.9088 12.9088 13.2719 13.2719
13.6308 13.6308 13.7337 13.7337 14.1433 14.1433 14.1457 14.1457
15.6918 15.6918 15.9331 15.9331 16.5588 16.5588 16.8359 16.8359
16.8382 16.8382 17.0716 17.0716 17.9678 17.9678 18.9245 18.9252
k =-0.3536 0.0393 0.0000 ( 12271 PWs) bands (ev):
6.4764 6.8754 7.2605 7.6514 7.6558 7.9985 8.0126 8.3113
8.3326 8.3402 8.9018 9.1518 9.1936 9.5394 9.6108 9.7394
9.7733 9.7919 9.8753 9.9227 9.9378 10.0337 10.0453 10.0923
10.1076 10.1234 10.1486 10.1739 10.1925 10.2522 10.2781 10.3281
10.3305 10.3787 10.3844 10.3990 10.4035 10.4065 10.4102 10.4953
10.4969 10.5048 10.5843 10.6106 10.6142 10.6428 10.6656 10.6768
10.6927 10.7303 10.7491 10.7570 10.7788 10.7791 10.8040 10.8149
10.8178 10.8259 10.8407 10.8485 10.8746 10.8820 10.9037 10.9258
10.9378 10.9513 10.9536 10.9683 10.9834 10.9848 10.9889 10.9952
11.0551 11.0554 11.0740 11.1271 11.1379 11.1410 11.1495 11.1587
11.1612 11.1682 11.1880 11.1914 11.2264 11.2806 11.2844 11.2975
11.3450 11.3450 11.3830 11.4155 11.4429 11.4636 11.4638 11.4779
11.4787 11.5122 11.5612 11.5731 11.5815 11.5921 11.6050 11.6071
11.6084 11.6235 11.6264 11.6703 11.6779 11.6917 11.7197 11.7198
11.7781 11.7817 11.8186 11.8454 11.9057 11.9142 11.9189 11.9405
11.9531 11.9873 12.0036 12.0076 12.0338 12.0485 12.0617 12.0717
12.0733 12.0986 12.1046 12.1076 12.1279 12.1355 12.1458 12.1505
12.1514 12.1552 12.1654 12.1751 12.2118 12.2144 12.2176 12.2214
12.2289 12.2315 12.2326 12.2371 12.2625 12.2791 12.3484 12.3509
12.3949 12.4025 12.4224 12.4376 12.4468 12.4856 12.4897 12.4996
12.5022 12.5395 12.5497 12.5869 12.5899 12.5907 12.5985 12.6060
12.6143 12.6389 12.6600 12.6642 12.6775 12.7120 12.7378 12.7400
12.7915 12.8309 12.8408 12.8490 12.8594 12.8631 12.8668 12.8680
12.8686 12.8762 12.9372 12.9535 12.9539 13.0356 13.2937 13.4542
13.4802 13.8752 13.9786 14.2381 14.3139 14.4956 14.5496 14.7740
14.8547 15.1456 15.3548 15.4783 15.5335 16.0406 16.2491 16.4067
16.4424 16.7750 17.0153 18.1300 18.5531 18.9685 19.4364 19.5933
k =-0.3536 0.0393-0.1667 ( 12230 PWs) bands (ev):
6.7842 6.7864 7.1662 7.1825 7.5325 7.5635 8.5051 8.5978
8.8186 8.8478 9.0254 9.0267 9.1610 9.1695 9.2411 9.4121
9.7401 9.8445 9.9324 9.9634 10.0731 10.0854 10.1110 10.1188
10.1436 10.1718 10.1896 10.1973 10.1995 10.2244 10.2333 10.3083
10.3268 10.3341 10.3621 10.4495 10.4707 10.4729 10.4770 10.4962
10.5014 10.5341 10.5466 10.5578 10.5625 10.5731 10.5809 10.5851
10.6051 10.6393 10.6677 10.6678 10.7015 10.7049 10.7889 10.8134
10.8272 10.8311 10.8581 10.8831 10.8946 10.8981 10.9126 10.9216
10.9322 10.9329 10.9577 10.9750 10.9765 10.9964 11.0201 11.0371
11.0372 11.0380 11.0730 11.1232 11.1446 11.1834 11.1865 11.1991
11.2334 11.2496 11.2678 11.3237 11.3257 11.3326 11.3409 11.3498
11.3633 11.3726 11.3729 11.3738 11.3988 11.4104 11.4127 11.4212
11.4326 11.4432 11.4519 11.5589 11.5661 11.5906 11.6037 11.6041
11.6292 11.6458 11.6501 11.6575 11.6632 11.6804 11.7351 11.7393
11.7452 11.8111 11.8285 11.8601 11.8911 11.8924 11.9288 11.9342
11.9628 11.9903 11.9926 11.9958 12.0062 12.0132 12.0326 12.0376
12.0641 12.0794 12.0911 12.1058 12.1200 12.1273 12.1283 12.1365
12.1514 12.1677 12.1735 12.1823 12.1985 12.2265 12.2368 12.2579
12.2604 12.2613 12.2696 12.2757 12.3044 12.3248 12.3283 12.3489
12.3597 12.3634 12.3899 12.3937 12.4531 12.4619 12.4673 12.5009
12.5077 12.5197 12.5268 12.5384 12.5443 12.6400 12.6622 12.6657
12.7318 12.7494 12.7739 12.7867 12.7883 12.7887 12.7892 12.8130
12.8264 12.8408 12.8414 12.8437 12.8477 12.8592 12.8616 12.8645
12.8749 12.8756 12.8946 12.8969 12.9445 13.0349 13.1115 13.1878
13.1905 13.5221 13.5962 13.8049 14.2169 14.5708 14.5845 14.8885
14.9141 15.1700 15.6194 15.8692 16.3923 16.5297 16.6138 16.6974
16.8664 17.0726 17.4427 17.9228 18.1294 18.4170 18.6204 18.7097
the Fermi energy is 14.4817 ev
! total energy = -7574.95001927 Ry
Harris-Foulkes estimate = -7574.95001933 Ry
estimated scf accuracy < 0.00000005 Ry
total all-electron energy = -119062.596299 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1066.33213422 Ry
hartree contribution = 627.87545597 Ry
xc contribution = -1311.05167255 Ry
ewald contribution = -2923.52871595 Ry
one-center paw contrib. = -2901.91294438 Ry
smearing contrib. (-TS) = -0.00000814 Ry
convergence has been achieved in 20 iterations
Writing output data file left.save
init_run : 25.59s CPU 25.59s WALL ( 1 calls)
electrons : 1564.98s CPU 1564.98s WALL ( 1 calls)
Called by init_run:
wfcinit : 21.34s CPU 21.34s WALL ( 1 calls)
potinit : 0.69s CPU 0.69s WALL ( 1 calls)
Called by electrons:
c_bands : 1477.15s CPU 1477.15s WALL ( 21 calls)
sum_band : 69.22s CPU 69.22s WALL ( 21 calls)
v_of_rho : 0.40s CPU 0.40s WALL ( 21 calls)
newd : 1.33s CPU 1.33s WALL ( 21 calls)
mix_rho : 0.11s CPU 0.11s WALL ( 21 calls)
Called by c_bands:
init_us_2 : 0.84s CPU 0.84s WALL ( 860 calls)
cegterg : 1466.46s CPU 1466.46s WALL ( 420 calls)
Called by *egterg:
h_psi : 281.60s CPU 281.60s WALL ( 1748 calls)
s_psi : 54.73s CPU 54.73s WALL ( 1748 calls)
g_psi : 1.59s CPU 1.59s WALL ( 1308 calls)
cdiaghg : 1053.21s CPU 1053.21s WALL ( 1708 calls)
Called by h_psi:
add_vuspsi : 64.27s CPU 64.28s WALL ( 1748 calls)
General routines
calbec : 22.69s CPU 22.70s WALL ( 2168 calls)
fft : 0.29s CPU 0.29s WALL ( 275 calls)
fftw : 216.80s CPU 216.75s WALL ( 520462 calls)
davcio : 0.00s CPU 0.00s WALL ( 20 calls)
Parallel routines
fft_scatter : 132.97s CPU 132.87s WALL ( 520737 calls)
PAW routines
PAW_pot : 10.26s CPU 10.26s WALL ( 21 calls)
PWSCF : 26m38.02s CPU 26m38.02s WALL
This run was terminated on: 6:52: 8 24Jan2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
