[QE-developers] Fwd: assume_isolated = '2D' SEGMENTATION FAULT
Paolo Giannozzi
p.giannozzi at gmail.com
Tue May 8 10:57:09 CEST 2018
---------- Forwarded message ----------
From: Sara Fiore <sara.fiore63 at gmail.com>
Date: Tue, May 8, 2018 at 10:53 AM
Subject: assume_isolated = '2D' SEGMENTATION FAULT
To: developers-owner at lists.quantum-espresso.org
Dear all,
I am writing because I am trying to simulate an isolated monolayer of
MoS2 using the new keyword assume_isolated = '2D'
Below my input files and in attachment the outputs.
The scf calculation reaches the end
------------------------------------------------------------------
&control
calculation='scf'
max_seconds = 1746
title ='MoS2'
restart_mode='from_scratch'
pseudo_dir='/home/safiore/SSSP_accuracy_pseudos'
outdir='/usr/scratch2/babba/Sara/MoS2/phonons_rho240_ethr-
10_k12_phthr-18_beta07_alpha04_SSSP_q8_2D'
prefix='MoS2',
verbosity = 'high'
/
&system
assume_isolated = '2D'
ibrav=0
nat=3,
ntyp=2,
ecutwfc = 35,
ecutrho = 240,
/
&electrons
conv_thr = 1.0d-10
/
ATOMIC_SPECIES
Mo 95.94 Mo_ONCV_PBE-1.0.upf
S 32.065 s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS angstrom
Mo -0.013930471 1.826687135 3.073772837
S 1.581961748 0.905312344 4.642141936
S 1.581970298 0.905306278 1.505335227
K_POINTS automatic
12 12 1 0 0 0
CELL_PARAMETERS angstrom
3.1927000000 -0.0000000000 0.0000000000
-1.5963500000 2.7649593067 0.0000000000
0.0000000000 0.0000000000 23.1547020881
------------------------------------------------------------------
while the phonon calculation gives errors:
------------------------------------------------------------------
phonons of MoS2
&INPUTPH
alpha_mix(1) = 4.0000000000d-01
epsil = .true.
fildrho = 'drho'
fildvscf = 'dvscf'
fildyn = '/usr/scratch2/babba/Sara/MoS2/phonons_rho240_ethr-
10_k12_phthr-18_beta07_alpha04_SSSP_q8_2D/dyn'
iverbosity = 1
ldisp = .true.
nq1 = 8
nq2 = 8
nq3 = 1
outdir='/usr/scratch2/babba/Sara/MoS2/phonons_rho240_ethr-
10_k12_phthr-18_beta07_alpha04_SSSP_q8_2D'
prefix = 'MoS2'
tr2_ph = 1.0000000000d-18
/
------------------------------------------------------------------
it suddenly stops after the 1st dynamical matrix (output file ph.out in
attachment), giving the following error
--------------------------------------------------------------------
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.
Backtrace for this error:
#0 0x2ae1a95cc26f in ???
#1 0x2ae1a9613418 in ???
#2 0x5b02c4 in init_us_2_
at /scratch/local/quantumespresso/PW/src/init_us_2.f90:153
#3 0x45be8a in phq_init_
at /scratch/local/quantumespresso/PHonon/PH/phq_init.f90:187
#4 0x43b3c9 in initialize_ph_
at
/scratch/local/quantumespresso/PHonon/PH/initialize_ph.f90:69
#5 0x40aa20 in do_phonon_
at /scratch/local/quantumespresso/PHonon/PH/do_phonon.f90:74
#6 0x4052c5 in phonon
at /scratch/local/quantumespresso/PHonon/PH/phonon.f90:77
#7 0x40517c in main
at /scratch/local/quantumespresso/PHonon/PH/phonon.f90:43
--------------------------------------------------------------------
The same calculation without "assume_isolated = '2D'" works well.
Am I misunderstanding something about that keyword or does the problem
concern something else?
Thank you in advance
best regards
Sara Fiore
ETH Zürich | PhD Student | Doctorate at D-ITET
Rechn. Modellierung Nanostrukturen
ETZ J 66 | Gloriastrasse 35 | 8092 Zürich | Switzerland
sara.fiore63 at gmail.com
safiore at iis.ee.ethz.ch
Tel: +41 44 632 23 48
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20180508/c1ba6c1a/attachment-0001.html>
-------------- next part --------------
Program PHONON v.6.2 starts on 7May2018 at 17:27: 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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 25 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 25
Message from routine phq_readin:
iverbosity is obsolete, use "verbosity" instead
Reading data from directory:
/usr/scratch2/babba/Sara/MoS2/phonons_rho240_ethr-10_k12_phthr-18_beta07_alpha04_SSSP_q8_2D/MoS2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 23 13 4 3437 1519 258
Max 24 14 5 3480 1548 283
Sum 595 349 109 86561 38553 6753
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
negative rho (up, down): 2.619E-05 0.000E+00
Dynamical matrices for ( 8, 8, 1) uniform grid of q-points
( 34q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.144337567 0.000000000
3 0.000000000 0.288675135 0.000000000
4 0.000000000 0.433012702 0.000000000
5 0.000000000 -0.577350269 0.000000000
6 0.125000000 0.072168784 0.000000000
7 0.125000000 0.216506351 0.000000000
8 0.125000000 0.360843918 0.000000000
9 0.125000000 0.505181486 0.000000000
10 0.125000000 -0.505181486 0.000000000
11 0.125000000 -0.360843918 0.000000000
12 0.125000000 -0.216506351 0.000000000
13 0.125000000 -0.072168784 0.000000000
14 0.250000000 0.144337567 0.000000000
15 0.250000000 0.288675135 0.000000000
16 0.250000000 0.433012702 0.000000000
17 0.250000000 0.577350269 0.000000000
18 0.250000000 -0.433012702 0.000000000
19 0.250000000 -0.288675135 0.000000000
20 0.250000000 -0.144337567 0.000000000
21 0.250000000 -0.000000000 0.000000000
22 0.375000000 0.216506351 0.000000000
23 0.375000000 0.360843918 0.000000000
24 0.375000000 0.505181486 0.000000000
25 0.375000000 0.649519053 0.000000000
26 0.375000000 -0.360843918 0.000000000
27 0.375000000 -0.216506351 0.000000000
28 0.375000000 -0.072168784 0.000000000
29 0.375000000 0.072168784 0.000000000
30 -0.500000000 -0.288675135 0.000000000
31 -0.500000000 -0.144337567 0.000000000
32 -0.500000000 0.000000000 0.000000000
33 -0.500000000 0.144337567 0.000000000
34 -0.500000000 -0.866025404 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
phonons of MoS2
bravais-lattice index = 0
lattice parameter (alat) = 6.0333 a.u.
unit-cell volume = 1379.3760 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 35.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-18
beta = 0.4000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 6.03333 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 7.2524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.1379 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Mo 95.9400 tau( 1) = ( -0.00436 0.57214 0.96275 )
2 S 32.0650 tau( 2) = ( 0.49549 0.28356 1.45399 )
3 S 32.0650 tau( 3) = ( 0.49550 0.28356 0.47149 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
2 Sym.Ops. (with q -> -q+G )
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 )
This transformation sends q -> -q+G
isym = 2 identity
cryst. s( 2) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 221.2919 ( 3480 G-vectors) FFT grid: ( 30, 30,216)
G cutoff = 129.0869 ( 1542 G-vectors) smooth grid: ( 24, 24,180)
number of k points= 74
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0277778
k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0277778
k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778
k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889
k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0277778
k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0277778
k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0277778
k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0277778
k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0277778
k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0277778
k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0277778
k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0277778
k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0277778
k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0277778
k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
k( 20) = ( -0.0833333 0.0481125 0.0000000), wk = 0.0277778
k( 21) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0277778
k( 22) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0277778
k( 23) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0277778
k( 24) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0277778
k( 25) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0277778
k( 26) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0277778
k( 27) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0277778
k( 28) = ( -0.4166667 0.2405626 0.0000000), wk = 0.0277778
k( 29) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0277778
k( 30) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 31) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 32) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0277778
k( 33) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778
k( 34) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0277778
k( 35) = ( -0.1666667 0.1924501 0.0000000), wk = 0.0277778
k( 36) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0277778
k( 37) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0277778
k( 38) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0277778
k( 39) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0277778
k( 40) = ( -0.2500000 0.2405626 0.0000000), wk = 0.0277778
k( 41) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0277778
k( 42) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0277778
k( 43) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0277778
k( 44) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0277778
k( 45) = ( -0.3333333 0.2886751 0.0000000), wk = 0.0277778
k( 46) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0277778
k( 47) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0277778
k( 48) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0277778
k( 49) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0277778
k( 50) = ( -0.4166667 0.3367877 0.0000000), wk = 0.0277778
k( 51) = ( 0.5000000 0.1924501 0.0000000), wk = 0.0277778
k( 52) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.1924501 0.0000000), wk = 0.0277778
k( 54) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0277778
k( 55) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0277778
k( 57) = ( -0.2500000 0.3367877 0.0000000), wk = 0.0277778
k( 58) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0277778
k( 59) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0277778
k( 60) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0277778
k( 61) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0277778
k( 62) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0277778
k( 63) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0277778
k( 64) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0277778
k( 65) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0277778
k( 66) = ( -0.4166667 0.4330127 0.0000000), wk = 0.0277778
k( 67) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0277778
k( 68) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0277778
k( 69) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 70) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0277778
k( 71) = ( -0.3333333 0.4811252 0.0000000), wk = 0.0277778
k( 72) = ( 0.5833333 0.0481125 0.0000000), wk = 0.0277778
k( 73) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0277778
k( 74) = ( 0.5833333 -0.0481125 0.0000000), wk = 0.0277778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0277778
k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778
k( 6) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889
k( 8) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0277778
k( 9) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0277778
k( 10) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0277778
k( 11) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0277778
k( 12) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0277778
k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778
k( 15) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 16) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0277778
k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0277778
k( 18) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0277778
k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778
k( 20) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0277778
k( 21) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778
k( 22) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0277778
k( 23) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778
k( 24) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0277778
k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778
k( 26) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0277778
k( 27) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778
k( 28) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0277778
k( 29) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778
k( 30) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0138889
k( 31) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0138889
k( 32) = ( -0.0833333 0.1666667 0.0000000), wk = 0.0277778
k( 33) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0277778
k( 34) = ( -0.0833333 0.2500000 0.0000000), wk = 0.0277778
k( 35) = ( -0.1666667 0.2500000 0.0000000), wk = 0.0277778
k( 36) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0277778
k( 37) = ( -0.1666667 -0.0833333 0.0000000), wk = 0.0277778
k( 38) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0277778
k( 39) = ( -0.0833333 0.3333333 0.0000000), wk = 0.0277778
k( 40) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0277778
k( 41) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0277778
k( 42) = ( -0.2500000 -0.0833333 0.0000000), wk = 0.0277778
k( 43) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778
k( 44) = ( -0.0833333 0.4166667 0.0000000), wk = 0.0277778
k( 45) = ( -0.3333333 0.4166667 0.0000000), wk = 0.0277778
k( 46) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0277778
k( 47) = ( -0.3333333 -0.0833333 0.0000000), wk = 0.0277778
k( 48) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0277778
k( 49) = ( -0.0833333 0.5000000 0.0000000), wk = 0.0277778
k( 50) = ( -0.4166667 0.5000000 0.0000000), wk = 0.0277778
k( 51) = ( 0.5000000 -0.0833333 0.0000000), wk = 0.0277778
k( 52) = ( -0.4166667 -0.0833333 0.0000000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.4166667 0.0000000), wk = 0.0277778
k( 54) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 55) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.4166667 0.0000000), wk = 0.0277778
k( 57) = ( -0.2500000 0.4166667 0.0000000), wk = 0.0277778
k( 58) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0277778
k( 59) = ( -0.2500000 -0.1666667 0.0000000), wk = 0.0277778
k( 60) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0277778
k( 61) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
k( 62) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0277778
k( 63) = ( 0.5000000 -0.1666667 0.0000000), wk = 0.0277778
k( 64) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0277778
k( 65) = ( 0.5000000 -0.3333333 0.0000000), wk = 0.0277778
k( 66) = ( -0.4166667 0.5833333 0.0000000), wk = 0.0277778
k( 67) = ( 0.5833333 -0.1666667 0.0000000), wk = 0.0277778
k( 68) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0277778
k( 69) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0277778
k( 70) = ( -0.2500000 0.5833333 0.0000000), wk = 0.0277778
k( 71) = ( -0.3333333 0.5833333 0.0000000), wk = 0.0277778
k( 72) = ( 0.5833333 -0.2500000 0.0000000), wk = 0.0277778
k( 73) = ( -0.3333333 -0.2500000 0.0000000), wk = 0.0277778
k( 74) = ( 0.5833333 -0.3333333 0.0000000), wk = 0.0277778
PseudoPot. # 1 for Mo read from file:
/home/safiore/SSSP_accuracy_pseudos/Mo_ONCV_PBE-1.0.upf
MD5 check sum: e75ed155aa411dd1617a1e98b4cfb1d3
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/safiore/SSSP_accuracy_pseudos/s_pbe_v1.4.uspp.F.UPF
MD5 check sum: 88d86576ff6df21479756cfb9bdac1df
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 9 irreducible representations
Representation 1 1 modes -A To be done
Irreps are as follows:
mode # 1
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 2 1 modes -A To be done
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 3 1 modes -A To be done
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 4 1 modes -A To be done
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 5 1 modes -A To be done
Irreps are as follows:
mode # 5
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 6 1 modes -A To be done
Irreps are as follows:
mode # 6
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 7 1 modes -A To be done
Irreps are as follows:
mode # 7
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 8 1 modes -A To be done
Irreps are as follows:
mode # 8
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
Representation 9 1 modes -A To be done
Irreps are as follows:
mode # 9
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
Alpha used in Ewald sum = 2.3000
negative rho (up, down): 2.619E-05 0.000E+00
PHONON : 5.24s CPU 13.99s WALL
Electric Fields Calculation
iter # 1 total cpu time : 83.2 secs av.it.: 11.2
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.155E-03
iter # 2 total cpu time : 104.9 secs av.it.: 11.4
thresh= 5.617E-03 alpha_mix = 0.400 |ddv_scf|^2 = 3.510E-02
iter # 3 total cpu time : 119.6 secs av.it.: 6.9
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 2.710E-05
iter # 4 total cpu time : 138.7 secs av.it.: 12.2
thresh= 5.206E-04 alpha_mix = 0.400 |ddv_scf|^2 = 6.552E-07
iter # 5 total cpu time : 162.2 secs av.it.: 14.4
thresh= 8.094E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.905E-08
iter # 6 total cpu time : 186.5 secs av.it.: 15.2
thresh= 1.705E-05 alpha_mix = 0.400 |ddv_scf|^2 = 6.097E-09
iter # 7 total cpu time : 209.1 secs av.it.: 15.7
thresh= 7.808E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.107E-09
iter # 8 total cpu time : 234.0 secs av.it.: 15.4
thresh= 4.590E-06 alpha_mix = 0.400 |ddv_scf|^2 = 5.109E-10
iter # 9 total cpu time : 258.1 secs av.it.: 15.2
thresh= 2.260E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.474E-10
iter # 10 total cpu time : 280.2 secs av.it.: 15.0
thresh= 1.214E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.621E-12
iter # 11 total cpu time : 304.6 secs av.it.: 16.0
thresh= 1.273E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.212E-13
iter # 12 total cpu time : 331.7 secs av.it.: 17.3
thresh= 3.482E-08 alpha_mix = 0.400 |ddv_scf|^2 = 6.681E-15
iter # 13 total cpu time : 360.8 secs av.it.: 18.4
thresh= 8.174E-09 alpha_mix = 0.400 |ddv_scf|^2 = 5.061E-15
iter # 14 total cpu time : 387.0 secs av.it.: 18.3
thresh= 7.114E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.434E-15
iter # 15 total cpu time : 411.9 secs av.it.: 16.6
thresh= 3.787E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.638E-15
iter # 16 total cpu time : 438.9 secs av.it.: 17.9
thresh= 4.047E-09 alpha_mix = 0.400 |ddv_scf|^2 = 8.199E-16
iter # 17 total cpu time : 465.7 secs av.it.: 17.8
thresh= 2.863E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.468E-16
iter # 18 total cpu time : 490.7 secs av.it.: 18.3
thresh= 1.212E-09 alpha_mix = 0.400 |ddv_scf|^2 = 9.201E-16
iter # 19 total cpu time : 515.8 secs av.it.: 16.4
thresh= 3.033E-09 alpha_mix = 0.400 |ddv_scf|^2 = 6.046E-17
iter # 20 total cpu time : 541.6 secs av.it.: 17.0
thresh= 7.776E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.221E-17
iter # 21 total cpu time : 566.8 secs av.it.: 17.4
thresh= 4.712E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.343E-17
iter # 22 total cpu time : 591.5 secs av.it.: 16.7
thresh= 4.840E-10 alpha_mix = 0.400 |ddv_scf|^2 = 3.700E-18
iter # 23 total cpu time : 618.7 secs av.it.: 18.0
thresh= 1.924E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.343E-18
iter # 24 total cpu time : 644.6 secs av.it.: 18.4
thresh= 1.531E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.074E-19
End of electric fields calculation
Dielectric constant in cartesian axis
( 4.780431579 -0.000528451 0.000000018 )
( -0.000528451 4.779788950 -0.000000067 )
( 0.000000024 -0.000000061 1.220233027 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Mo
Ex ( -0.98395 -0.00040 -0.00002 )
Ey ( -0.00040 -0.98435 -0.00003 )
Ez ( -0.00000 -0.00000 -0.06631 )
atom 2 S
Ex ( 0.49268 0.00010 0.00026 )
Ey ( 0.00011 0.49311 -0.00017 )
Ez ( -0.00002 0.00000 0.03375 )
atom 3 S
Ex ( 0.49278 0.00009 -0.00027 )
Ey ( 0.00009 0.49319 0.00016 )
Ez ( 0.00002 -0.00001 0.03379 )
Calling punch_plot_e
Writing on file drho
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 667.1 secs av.it.: 10.3
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.391E-07
iter # 2 total cpu time : 676.9 secs av.it.: 17.3
thresh= 9.691E-05 alpha_mix = 0.400 |ddv_scf|^2 = 6.185E-08
iter # 3 total cpu time : 696.4 secs av.it.: 17.9
thresh= 2.487E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.795E-10
iter # 4 total cpu time : 706.8 secs av.it.: 18.9
thresh= 1.672E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.560E-11
iter # 5 total cpu time : 717.3 secs av.it.: 19.6
thresh= 5.060E-07 alpha_mix = 0.400 |ddv_scf|^2 = 6.563E-11
iter # 6 total cpu time : 728.5 secs av.it.: 17.3
thresh= 8.101E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.285E-11
iter # 7 total cpu time : 738.5 secs av.it.: 17.3
thresh= 3.585E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.014E-11
iter # 8 total cpu time : 748.0 secs av.it.: 17.6
thresh= 3.184E-07 alpha_mix = 0.400 |ddv_scf|^2 = 5.705E-14
iter # 9 total cpu time : 757.9 secs av.it.: 18.5
thresh= 2.388E-08 alpha_mix = 0.400 |ddv_scf|^2 = 2.716E-15
iter # 10 total cpu time : 768.5 secs av.it.: 18.6
thresh= 5.211E-09 alpha_mix = 0.400 |ddv_scf|^2 = 2.397E-16
iter # 11 total cpu time : 778.7 secs av.it.: 19.4
thresh= 1.548E-09 alpha_mix = 0.400 |ddv_scf|^2 = 8.669E-17
iter # 12 total cpu time : 788.3 secs av.it.: 17.0
thresh= 9.311E-10 alpha_mix = 0.400 |ddv_scf|^2 = 4.097E-17
iter # 13 total cpu time : 799.1 secs av.it.: 18.5
thresh= 6.401E-10 alpha_mix = 0.400 |ddv_scf|^2 = 3.266E-17
iter # 14 total cpu time : 807.6 secs av.it.: 16.4
thresh= 5.715E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.489E-18
iter # 15 total cpu time : 817.1 secs av.it.: 18.2
thresh= 1.578E-10 alpha_mix = 0.400 |ddv_scf|^2 = 6.730E-20
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 827.2 secs av.it.: 10.3
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.390E-07
iter # 2 total cpu time : 836.5 secs av.it.: 17.3
thresh= 9.690E-05 alpha_mix = 0.400 |ddv_scf|^2 = 6.185E-08
iter # 3 total cpu time : 845.8 secs av.it.: 17.8
thresh= 2.487E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.853E-10
iter # 4 total cpu time : 857.1 secs av.it.: 18.8
thresh= 1.689E-06 alpha_mix = 0.400 |ddv_scf|^2 = 7.642E-11
iter # 5 total cpu time : 865.9 secs av.it.: 16.2
thresh= 8.742E-07 alpha_mix = 0.400 |ddv_scf|^2 = 2.390E-11
iter # 6 total cpu time : 875.6 secs av.it.: 18.4
thresh= 4.889E-07 alpha_mix = 0.400 |ddv_scf|^2 = 7.678E-13
iter # 7 total cpu time : 885.6 secs av.it.: 18.1
thresh= 8.762E-08 alpha_mix = 0.400 |ddv_scf|^2 = 5.329E-12
iter # 8 total cpu time : 894.2 secs av.it.: 14.4
thresh= 2.309E-07 alpha_mix = 0.400 |ddv_scf|^2 = 6.770E-14
iter # 9 total cpu time : 904.5 secs av.it.: 18.9
thresh= 2.602E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.043E-15
iter # 10 total cpu time : 913.5 secs av.it.: 17.8
thresh= 3.230E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.421E-16
iter # 11 total cpu time : 923.3 secs av.it.: 18.7
thresh= 1.192E-09 alpha_mix = 0.400 |ddv_scf|^2 = 5.566E-17
iter # 12 total cpu time : 932.8 secs av.it.: 17.7
thresh= 7.460E-10 alpha_mix = 0.400 |ddv_scf|^2 = 4.199E-18
iter # 13 total cpu time : 943.1 secs av.it.: 19.4
thresh= 2.049E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.061E-17
iter # 14 total cpu time : 952.0 secs av.it.: 15.6
thresh= 3.258E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.495E-18
iter # 15 total cpu time : 961.3 secs av.it.: 17.7
thresh= 1.580E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.246E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 971.2 secs av.it.: 11.7
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 4.781E-03
iter # 2 total cpu time : 979.4 secs av.it.: 14.0
thresh= 6.914E-03 alpha_mix = 0.400 |ddv_scf|^2 = 6.010E-02
iter # 3 total cpu time : 986.8 secs av.it.: 12.9
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 2.578E-05
iter # 4 total cpu time : 994.2 secs av.it.: 12.6
thresh= 5.077E-04 alpha_mix = 0.400 |ddv_scf|^2 = 1.690E-07
iter # 5 total cpu time : 1002.7 secs av.it.: 14.1
thresh= 4.111E-05 alpha_mix = 0.400 |ddv_scf|^2 = 4.001E-09
iter # 6 total cpu time : 1011.5 secs av.it.: 16.1
thresh= 6.325E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.989E-09
iter # 7 total cpu time : 1019.5 secs av.it.: 13.7
thresh= 4.460E-06 alpha_mix = 0.400 |ddv_scf|^2 = 8.643E-10
iter # 8 total cpu time : 1028.3 secs av.it.: 14.9
thresh= 2.940E-06 alpha_mix = 0.400 |ddv_scf|^2 = 3.856E-11
iter # 9 total cpu time : 1036.9 secs av.it.: 12.5
thresh= 6.210E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.476E-11
iter # 10 total cpu time : 1044.5 secs av.it.: 13.6
thresh= 3.841E-07 alpha_mix = 0.400 |ddv_scf|^2 = 7.189E-15
iter # 11 total cpu time : 1053.6 secs av.it.: 16.6
thresh= 8.479E-09 alpha_mix = 0.400 |ddv_scf|^2 = 2.145E-14
iter # 12 total cpu time : 1061.7 secs av.it.: 13.7
thresh= 1.465E-08 alpha_mix = 0.400 |ddv_scf|^2 = 3.602E-16
iter # 13 total cpu time : 1070.7 secs av.it.: 15.7
thresh= 1.898E-09 alpha_mix = 0.400 |ddv_scf|^2 = 5.946E-17
iter # 14 total cpu time : 1079.3 secs av.it.: 15.5
thresh= 7.711E-10 alpha_mix = 0.400 |ddv_scf|^2 = 4.329E-18
iter # 15 total cpu time : 1088.5 secs av.it.: 18.2
thresh= 2.081E-10 alpha_mix = 0.400 |ddv_scf|^2 = 7.918E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 1098.1 secs av.it.: 8.9
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.398E-08
iter # 2 total cpu time : 1107.9 secs av.it.: 19.4
thresh= 3.066E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.511E-08
iter # 3 total cpu time : 1117.6 secs av.it.: 18.9
thresh= 1.584E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.006E-09
iter # 4 total cpu time : 1129.0 secs av.it.: 19.0
thresh= 4.479E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.017E-10
iter # 5 total cpu time : 1138.4 secs av.it.: 15.2
thresh= 1.420E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.024E-11
iter # 6 total cpu time : 1148.0 secs av.it.: 17.7
thresh= 4.499E-07 alpha_mix = 0.400 |ddv_scf|^2 = 8.016E-12
iter # 7 total cpu time : 1157.9 secs av.it.: 17.0
thresh= 2.831E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.874E-13
iter # 8 total cpu time : 1168.9 secs av.it.: 20.3
thresh= 4.330E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.651E-14
iter # 9 total cpu time : 1179.5 secs av.it.: 20.5
thresh= 1.285E-08 alpha_mix = 0.400 |ddv_scf|^2 = 4.565E-16
iter # 10 total cpu time : 1190.0 secs av.it.: 18.8
thresh= 2.137E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.262E-16
iter # 11 total cpu time : 1200.8 secs av.it.: 20.5
thresh= 1.123E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.866E-16
iter # 12 total cpu time : 1209.6 secs av.it.: 15.2
thresh= 1.366E-09 alpha_mix = 0.400 |ddv_scf|^2 = 3.901E-17
iter # 13 total cpu time : 1219.5 secs av.it.: 16.7
thresh= 6.246E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.700E-18
iter # 14 total cpu time : 1229.5 secs av.it.: 19.6
thresh= 1.304E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.313E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 1238.6 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 1.158E-07
iter # 2 total cpu time : 1249.2 secs av.it.: 19.2
thresh= 3.403E-05 alpha_mix = 0.400 |ddv_scf|^2 = 3.298E-08
iter # 3 total cpu time : 1260.1 secs av.it.: 18.8
thresh= 1.816E-05 alpha_mix = 0.400 |ddv_scf|^2 = 3.314E-09
iter # 4 total cpu time : 1270.8 secs av.it.: 18.5
thresh= 5.757E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.964E-08
iter # 5 total cpu time : 1279.7 secs av.it.: 15.0
thresh= 1.401E-05 alpha_mix = 0.400 |ddv_scf|^2 = 1.811E-10
iter # 6 total cpu time : 1288.3 secs av.it.: 15.7
thresh= 1.346E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.700E-12
iter # 7 total cpu time : 1298.5 secs av.it.: 19.5
thresh= 1.304E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.340E-13
iter # 8 total cpu time : 1310.5 secs av.it.: 20.6
thresh= 3.661E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.725E-14
iter # 9 total cpu time : 1321.6 secs av.it.: 20.5
thresh= 1.313E-08 alpha_mix = 0.400 |ddv_scf|^2 = 9.978E-16
iter # 10 total cpu time : 1331.1 secs av.it.: 18.6
thresh= 3.159E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.092E-16
iter # 11 total cpu time : 1341.4 secs av.it.: 19.6
thresh= 1.045E-09 alpha_mix = 0.400 |ddv_scf|^2 = 5.633E-17
iter # 12 total cpu time : 1351.5 secs av.it.: 18.9
thresh= 7.505E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.862E-17
iter # 13 total cpu time : 1360.8 secs av.it.: 17.0
thresh= 4.315E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.123E-18
iter # 14 total cpu time : 1370.9 secs av.it.: 19.0
thresh= 1.457E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.182E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 1380.4 secs av.it.: 10.8
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.852E-04
iter # 2 total cpu time : 1388.9 secs av.it.: 16.3
thresh= 1.963E-03 alpha_mix = 0.400 |ddv_scf|^2 = 3.719E-03
iter # 3 total cpu time : 1397.3 secs av.it.: 13.0
thresh= 6.099E-03 alpha_mix = 0.400 |ddv_scf|^2 = 2.901E-05
iter # 4 total cpu time : 1405.6 secs av.it.: 14.7
thresh= 5.386E-04 alpha_mix = 0.400 |ddv_scf|^2 = 3.957E-06
iter # 5 total cpu time : 1414.5 secs av.it.: 14.6
thresh= 1.989E-04 alpha_mix = 0.400 |ddv_scf|^2 = 2.261E-08
iter # 6 total cpu time : 1422.8 secs av.it.: 15.5
thresh= 1.504E-05 alpha_mix = 0.400 |ddv_scf|^2 = 5.448E-09
iter # 7 total cpu time : 1431.4 secs av.it.: 13.9
thresh= 7.381E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.472E-10
iter # 8 total cpu time : 1439.9 secs av.it.: 15.5
thresh= 1.572E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.346E-12
iter # 9 total cpu time : 1449.6 secs av.it.: 15.9
thresh= 1.532E-07 alpha_mix = 0.400 |ddv_scf|^2 = 2.019E-13
iter # 10 total cpu time : 1458.9 secs av.it.: 17.5
thresh= 4.493E-08 alpha_mix = 0.400 |ddv_scf|^2 = 2.200E-13
iter # 11 total cpu time : 1467.6 secs av.it.: 15.9
thresh= 4.690E-08 alpha_mix = 0.400 |ddv_scf|^2 = 4.859E-14
iter # 12 total cpu time : 1476.4 secs av.it.: 14.6
thresh= 2.204E-08 alpha_mix = 0.400 |ddv_scf|^2 = 5.068E-16
iter # 13 total cpu time : 1485.4 secs av.it.: 17.0
thresh= 2.251E-09 alpha_mix = 0.400 |ddv_scf|^2 = 4.750E-17
iter # 14 total cpu time : 1494.5 secs av.it.: 17.3
thresh= 6.892E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.324E-17
iter # 15 total cpu time : 1503.8 secs av.it.: 16.8
thresh= 4.821E-10 alpha_mix = 0.400 |ddv_scf|^2 = 3.424E-18
iter # 16 total cpu time : 1512.4 secs av.it.: 16.5
thresh= 1.851E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.262E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 7 mode # 7
Self-consistent Calculation
iter # 1 total cpu time : 1521.4 secs av.it.: 8.9
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.467E-08
iter # 2 total cpu time : 1530.9 secs av.it.: 19.4
thresh= 3.077E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.532E-08
iter # 3 total cpu time : 1540.7 secs av.it.: 18.9
thresh= 1.591E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.008E-09
iter # 4 total cpu time : 1551.4 secs av.it.: 19.0
thresh= 4.482E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.015E-10
iter # 5 total cpu time : 1560.7 secs av.it.: 15.2
thresh= 1.419E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.993E-11
iter # 6 total cpu time : 1570.1 secs av.it.: 17.7
thresh= 4.464E-07 alpha_mix = 0.400 |ddv_scf|^2 = 8.005E-12
iter # 7 total cpu time : 1580.0 secs av.it.: 16.9
thresh= 2.829E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.900E-13
iter # 8 total cpu time : 1591.1 secs av.it.: 20.3
thresh= 4.359E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.665E-14
iter # 9 total cpu time : 1602.1 secs av.it.: 20.5
thresh= 1.290E-08 alpha_mix = 0.400 |ddv_scf|^2 = 4.174E-16
iter # 10 total cpu time : 1612.2 secs av.it.: 19.0
thresh= 2.043E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.117E-16
iter # 11 total cpu time : 1622.8 secs av.it.: 20.6
thresh= 1.057E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.545E-16
iter # 12 total cpu time : 1631.4 secs av.it.: 15.4
thresh= 1.243E-09 alpha_mix = 0.400 |ddv_scf|^2 = 3.754E-17
iter # 13 total cpu time : 1641.2 secs av.it.: 16.8
thresh= 6.127E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.736E-18
iter # 14 total cpu time : 1650.9 secs av.it.: 19.5
thresh= 1.318E-10 alpha_mix = 0.400 |ddv_scf|^2 = 2.371E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 8 mode # 8
Self-consistent Calculation
iter # 1 total cpu time : 1659.8 secs av.it.: 9.0
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.804E-08
iter # 2 total cpu time : 1670.1 secs av.it.: 19.4
thresh= 3.131E-05 alpha_mix = 0.400 |ddv_scf|^2 = 2.659E-08
iter # 3 total cpu time : 1680.9 secs av.it.: 19.0
thresh= 1.631E-05 alpha_mix = 0.400 |ddv_scf|^2 = 3.086E-09
iter # 4 total cpu time : 1691.5 secs av.it.: 18.3
thresh= 5.556E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.781E-08
iter # 5 total cpu time : 1700.4 secs av.it.: 15.1
thresh= 1.335E-05 alpha_mix = 0.400 |ddv_scf|^2 = 1.793E-10
iter # 6 total cpu time : 1709.3 secs av.it.: 15.7
thresh= 1.339E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.666E-12
iter # 7 total cpu time : 1719.8 secs av.it.: 19.5
thresh= 1.291E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.312E-13
iter # 8 total cpu time : 1731.7 secs av.it.: 20.6
thresh= 3.622E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.682E-14
iter # 9 total cpu time : 1742.4 secs av.it.: 20.6
thresh= 1.297E-08 alpha_mix = 0.400 |ddv_scf|^2 = 9.085E-16
iter # 10 total cpu time : 1751.8 secs av.it.: 18.6
thresh= 3.014E-09 alpha_mix = 0.400 |ddv_scf|^2 = 8.560E-17
iter # 11 total cpu time : 1762.4 secs av.it.: 20.0
thresh= 9.252E-10 alpha_mix = 0.400 |ddv_scf|^2 = 3.949E-17
iter # 12 total cpu time : 1772.4 secs av.it.: 19.4
thresh= 6.284E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.493E-17
iter # 13 total cpu time : 1781.7 secs av.it.: 17.0
thresh= 3.863E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.519E-18
iter # 14 total cpu time : 1792.1 secs av.it.: 19.4
thresh= 1.232E-10 alpha_mix = 0.400 |ddv_scf|^2 = 1.022E-19
End of self-consistent calculation
Convergence has been achieved
Representation # 9 mode # 9
Self-consistent Calculation
iter # 1 total cpu time : 1802.0 secs av.it.: 10.8
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 3.853E-04
iter # 2 total cpu time : 1810.4 secs av.it.: 16.3
thresh= 1.963E-03 alpha_mix = 0.400 |ddv_scf|^2 = 3.720E-03
iter # 3 total cpu time : 1818.5 secs av.it.: 13.0
thresh= 6.099E-03 alpha_mix = 0.400 |ddv_scf|^2 = 2.903E-05
iter # 4 total cpu time : 1826.7 secs av.it.: 14.7
thresh= 5.388E-04 alpha_mix = 0.400 |ddv_scf|^2 = 3.972E-06
iter # 5 total cpu time : 1835.6 secs av.it.: 14.6
thresh= 1.993E-04 alpha_mix = 0.400 |ddv_scf|^2 = 1.799E-08
iter # 6 total cpu time : 1843.6 secs av.it.: 15.5
thresh= 1.341E-05 alpha_mix = 0.400 |ddv_scf|^2 = 5.352E-09
iter # 7 total cpu time : 1852.4 secs av.it.: 14.0
thresh= 7.316E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.481E-10
iter # 8 total cpu time : 1861.2 secs av.it.: 15.5
thresh= 1.575E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.226E-12
iter # 9 total cpu time : 1870.9 secs av.it.: 16.5
thresh= 1.107E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.033E-13
iter # 10 total cpu time : 1880.7 secs av.it.: 17.9
thresh= 3.214E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.770E-13
iter # 11 total cpu time : 1889.6 secs av.it.: 16.1
thresh= 4.207E-08 alpha_mix = 0.400 |ddv_scf|^2 = 3.393E-14
iter # 12 total cpu time : 1898.3 secs av.it.: 15.1
thresh= 1.842E-08 alpha_mix = 0.400 |ddv_scf|^2 = 1.131E-16
iter # 13 total cpu time : 1908.3 secs av.it.: 17.8
thresh= 1.063E-09 alpha_mix = 0.400 |ddv_scf|^2 = 1.522E-17
iter # 14 total cpu time : 1917.6 secs av.it.: 17.6
thresh= 3.901E-10 alpha_mix = 0.400 |ddv_scf|^2 = 7.582E-18
iter # 15 total cpu time : 1926.0 secs av.it.: 16.5
thresh= 2.753E-10 alpha_mix = 0.400 |ddv_scf|^2 = 6.226E-19
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 4.780431579 -0.000528451 0.000000018 )
( -0.000528451 4.779788950 -0.000000067 )
( 0.000000024 -0.000000061 1.220233027 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Mo
Ex ( -0.98395 -0.00040 -0.00002 )
Ey ( -0.00040 -0.98435 -0.00003 )
Ez ( -0.00000 -0.00000 -0.06631 )
atom 2 S
Ex ( 0.49268 0.00010 0.00026 )
Ey ( 0.00011 0.49311 -0.00017 )
Ez ( -0.00002 0.00000 0.03375 )
atom 3 S
Ex ( 0.49278 0.00009 -0.00027 )
Ey ( 0.00009 0.49319 0.00016 )
Ez ( 0.00002 -0.00001 0.03379 )
Effective charges (d P / du) in cartesian axis
atom 1 Mo
Px ( -0.98394 -0.00040 -0.00002 )
Py ( -0.00040 -0.98434 -0.00003 )
Pz ( -0.00000 -0.00000 -0.06631 )
atom 2 S
Px ( 0.49269 0.00010 0.00026 )
Py ( 0.00011 0.49311 -0.00017 )
Pz ( -0.00002 0.00000 0.03375 )
atom 3 S
Px ( 0.49278 0.00009 -0.00028 )
Py ( 0.00009 0.49319 0.00016 )
Pz ( 0.00002 -0.00001 0.03379 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.122794 [THz] = 4.095971 [cm-1]
freq ( 2) = 0.239310 [THz] = 7.982506 [cm-1]
freq ( 3) = 0.309044 [THz] = 10.308587 [cm-1]
freq ( 4) = 8.179098 [THz] = 272.825342 [cm-1]
freq ( 5) = 8.185110 [THz] = 273.025886 [cm-1]
freq ( 6) = 11.053838 [THz] = 368.716336 [cm-1]
freq ( 7) = 11.056603 [THz] = 368.808577 [cm-1]
freq ( 8) = 11.769098 [THz] = 392.574842 [cm-1]
freq ( 9) = 13.581163 [THz] = 453.018842 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
freq ( 1 - 1) = 4.1 [cm-1] --> A I+R
freq ( 2 - 2) = 8.0 [cm-1] --> A I+R
freq ( 3 - 3) = 10.3 [cm-1] --> A I+R
freq ( 4 - 4) = 272.8 [cm-1] --> A I+R
freq ( 5 - 5) = 273.0 [cm-1] --> A I+R
freq ( 6 - 6) = 368.7 [cm-1] --> A I+R
freq ( 7 - 7) = 368.8 [cm-1] --> A I+R
freq ( 8 - 8) = 392.6 [cm-1] --> A I+R
freq ( 9 - 9) = 453.0 [cm-1] --> A I+R
Calculation of q = 0.0000000 0.1443376 0.0000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 23 13 4 3437 1519 279
Max 24 14 6 3480 1546 299
Sum 595 349 121 86561 38553 7197
Title:
phonons of MoS2
bravais-lattice index = 0
lattice parameter (alat) = 6.0333 a.u.
unit-cell volume = 1379.3760 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 26.00
number of Kohn-Sham states= 13
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 6.033329 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 7.252389 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.137886 )
PseudoPot. # 1 for Mo read from file:
/home/safiore/SSSP_accuracy_pseudos/Mo_ONCV_PBE-1.0.upf
MD5 check sum: e75ed155aa411dd1617a1e98b4cfb1d3
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/safiore/SSSP_accuracy_pseudos/s_pbe_v1.4.uspp.F.UPF
MD5 check sum: 88d86576ff6df21479756cfb9bdac1df
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
atomic species valence mass pseudopotential
Mo 14.00 95.94000 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
No symmetry 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 )
Cartesian axes
site n. atom positions (alat units)
1 Mo tau( 1) = ( -0.0043632 0.5721449 0.9627503 )
2 S tau( 2) = ( 0.4954934 0.2835570 1.4539863 )
3 S tau( 3) = ( 0.4954961 0.2835551 0.4714929 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Mo tau( 1) = ( 0.3259648 0.6606561 0.1327494 )
2 S tau( 2) = ( 0.6592051 0.3274234 0.2004838 )
3 S tau( 3) = ( 0.6592067 0.3274212 0.0650121 )
number of k points= 288
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0138889
k( 4) = ( 0.0000000 0.2405626 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.3367877 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0138889
k( 8) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0138889
k( 10) = ( 0.0000000 0.5292377 0.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0138889
k( 12) = ( 0.0000000 0.6254628 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889
k( 14) = ( 0.0000000 -0.4330127 0.0000000), wk = 0.0000000
k( 15) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0138889
k( 16) = ( 0.0833333 0.2886751 0.0000000), wk = 0.0000000
k( 17) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0138889
k( 18) = ( 0.0833333 0.3849002 0.0000000), wk = 0.0000000
k( 19) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0138889
k( 20) = ( 0.0833333 0.4811252 0.0000000), wk = 0.0000000
k( 21) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0138889
k( 22) = ( 0.0833333 0.5773503 0.0000000), wk = 0.0000000
k( 23) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0138889
k( 24) = ( 0.0833333 0.6735753 0.0000000), wk = 0.0000000
k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0138889
k( 26) = ( 0.1666667 0.4330127 0.0000000), wk = 0.0000000
k( 27) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0138889
k( 28) = ( 0.1666667 0.5292377 0.0000000), wk = 0.0000000
k( 29) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0138889
k( 30) = ( 0.1666667 0.6254628 0.0000000), wk = 0.0000000
k( 31) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0138889
k( 32) = ( 0.1666667 0.7216878 0.0000000), wk = 0.0000000
k( 33) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0138889
k( 34) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0000000
k( 35) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0138889
k( 36) = ( 0.2500000 0.6735753 0.0000000), wk = 0.0000000
k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0138889
k( 38) = ( 0.3333333 0.7216878 0.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.0962250 0.0000000), wk = 0.0138889
k( 40) = ( 0.0000000 0.0481125 0.0000000), wk = 0.0000000
k( 41) = ( -0.0833333 0.0481125 0.0000000), wk = 0.0138889
k( 42) = ( -0.0833333 0.1924501 0.0000000), wk = 0.0000000
k( 43) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0138889
k( 44) = ( 0.0833333 0.1924501 0.0000000), wk = 0.0000000
k( 45) = ( -0.0833333 -0.0481125 0.0000000), wk = 0.0138889
k( 46) = ( -0.0833333 0.0962250 0.0000000), wk = 0.0000000
k( 47) = ( 0.0833333 -0.0481125 0.0000000), wk = 0.0138889
k( 48) = ( 0.0833333 0.0962250 0.0000000), wk = 0.0000000
k( 49) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0138889
k( 50) = ( 0.0000000 -0.0481125 0.0000000), wk = 0.0000000
k( 51) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0138889
k( 52) = ( -0.1666667 0.2405626 0.0000000), wk = 0.0000000
k( 53) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0138889
k( 54) = ( 0.1666667 0.2405626 0.0000000), wk = 0.0000000
k( 55) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.0481125 0.0000000), wk = 0.0000000
k( 57) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0138889
k( 58) = ( 0.1666667 0.0481125 0.0000000), wk = 0.0000000
k( 59) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0138889
k( 60) = ( 0.0000000 -0.1443376 0.0000000), wk = 0.0000000
k( 61) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0138889
k( 62) = ( -0.2500000 0.2886751 0.0000000), wk = 0.0000000
k( 63) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0138889
k( 64) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0000000
k( 65) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0138889
k( 66) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000
k( 67) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0138889
k( 68) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0000000
k( 69) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0138889
k( 70) = ( 0.0000000 -0.2405626 0.0000000), wk = 0.0000000
k( 71) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0138889
k( 72) = ( -0.3333333 0.3367877 0.0000000), wk = 0.0000000
k( 73) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0138889
k( 74) = ( 0.3333333 0.3367877 0.0000000), wk = 0.0000000
k( 75) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0138889
k( 76) = ( -0.3333333 -0.0481125 0.0000000), wk = 0.0000000
k( 77) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0138889
k( 78) = ( 0.3333333 -0.0481125 0.0000000), wk = 0.0000000
k( 79) = ( 0.0000000 -0.4811252 0.0000000), wk = 0.0138889
k( 80) = ( 0.0000000 -0.3367877 0.0000000), wk = 0.0000000
k( 81) = ( -0.4166667 0.2405626 0.0000000), wk = 0.0138889
k( 82) = ( -0.4166667 0.3849002 0.0000000), wk = 0.0000000
k( 83) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0138889
k( 84) = ( 0.4166667 0.3849002 0.0000000), wk = 0.0000000
k( 85) = ( -0.4166667 -0.2405626 0.0000000), wk = 0.0138889
k( 86) = ( -0.4166667 -0.0962250 0.0000000), wk = 0.0000000
k( 87) = ( 0.4166667 -0.2405626 0.0000000), wk = 0.0138889
k( 88) = ( 0.4166667 -0.0962250 0.0000000), wk = 0.0000000
k( 89) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 90) = ( 0.5000000 -0.1443376 0.0000000), wk = 0.0000000
k( 91) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 92) = ( -0.5000000 -0.1443376 0.0000000), wk = 0.0000000
k( 93) = ( -0.0833333 -0.1443376 0.0000000), wk = 0.0138889
k( 94) = ( -0.0833333 0.0000000 0.0000000), wk = 0.0000000
k( 95) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0138889
k( 96) = ( -0.0833333 0.2886751 0.0000000), wk = 0.0000000
k( 97) = ( 0.0833333 -0.1443376 0.0000000), wk = 0.0138889
k( 98) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0000000
k( 99) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0138889
k( 100) = ( 0.1666667 0.1443376 0.0000000), wk = 0.0000000
k( 101) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0138889
k( 102) = ( -0.1666667 0.1443376 0.0000000), wk = 0.0000000
k( 103) = ( -0.0833333 -0.2405626 0.0000000), wk = 0.0138889
k( 104) = ( -0.0833333 -0.0962250 0.0000000), wk = 0.0000000
k( 105) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0138889
k( 106) = ( -0.0833333 0.3849002 0.0000000), wk = 0.0000000
k( 107) = ( 0.0833333 -0.2405626 0.0000000), wk = 0.0138889
k( 108) = ( 0.0833333 -0.0962250 0.0000000), wk = 0.0000000
k( 109) = ( -0.1666667 0.1924501 0.0000000), wk = 0.0138889
k( 110) = ( -0.1666667 0.3367877 0.0000000), wk = 0.0000000
k( 111) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0138889
k( 112) = ( 0.2500000 0.1924501 0.0000000), wk = 0.0000000
k( 113) = ( -0.2500000 -0.0481125 0.0000000), wk = 0.0138889
k( 114) = ( -0.2500000 0.0962250 0.0000000), wk = 0.0000000
k( 115) = ( 0.1666667 -0.1924501 0.0000000), wk = 0.0138889
k( 116) = ( 0.1666667 -0.0481125 0.0000000), wk = 0.0000000
k( 117) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0138889
k( 118) = ( -0.1666667 -0.0481125 0.0000000), wk = 0.0000000
k( 119) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0138889
k( 120) = ( 0.2500000 0.0962250 0.0000000), wk = 0.0000000
k( 121) = ( -0.2500000 0.0481125 0.0000000), wk = 0.0138889
k( 122) = ( -0.2500000 0.1924501 0.0000000), wk = 0.0000000
k( 123) = ( 0.1666667 0.1924501 0.0000000), wk = 0.0138889
k( 124) = ( 0.1666667 0.3367877 0.0000000), wk = 0.0000000
k( 125) = ( -0.0833333 -0.3367877 0.0000000), wk = 0.0138889
k( 126) = ( -0.0833333 -0.1924501 0.0000000), wk = 0.0000000
k( 127) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0138889
k( 128) = ( -0.0833333 0.4811252 0.0000000), wk = 0.0000000
k( 129) = ( 0.0833333 -0.3367877 0.0000000), wk = 0.0138889
k( 130) = ( 0.0833333 -0.1924501 0.0000000), wk = 0.0000000
k( 131) = ( -0.2500000 0.2405626 0.0000000), wk = 0.0138889
k( 132) = ( -0.2500000 0.3849002 0.0000000), wk = 0.0000000
k( 133) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0138889
k( 134) = ( 0.3333333 0.2405626 0.0000000), wk = 0.0000000
k( 135) = ( -0.3333333 -0.0962250 0.0000000), wk = 0.0138889
k( 136) = ( -0.3333333 0.0481125 0.0000000), wk = 0.0000000
k( 137) = ( 0.2500000 -0.2405626 0.0000000), wk = 0.0138889
k( 138) = ( 0.2500000 -0.0962250 0.0000000), wk = 0.0000000
k( 139) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0138889
k( 140) = ( -0.2500000 -0.0962250 0.0000000), wk = 0.0000000
k( 141) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0138889
k( 142) = ( 0.3333333 0.0481125 0.0000000), wk = 0.0000000
k( 143) = ( -0.3333333 0.0962250 0.0000000), wk = 0.0138889
k( 144) = ( -0.3333333 0.2405626 0.0000000), wk = 0.0000000
k( 145) = ( 0.2500000 0.2405626 0.0000000), wk = 0.0138889
k( 146) = ( 0.2500000 0.3849002 0.0000000), wk = 0.0000000
k( 147) = ( -0.0833333 -0.4330127 0.0000000), wk = 0.0138889
k( 148) = ( -0.0833333 -0.2886751 0.0000000), wk = 0.0000000
k( 149) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0138889
k( 150) = ( -0.0833333 0.5773503 0.0000000), wk = 0.0000000
k( 151) = ( 0.0833333 -0.4330127 0.0000000), wk = 0.0138889
k( 152) = ( 0.0833333 -0.2886751 0.0000000), wk = 0.0000000
k( 153) = ( -0.3333333 0.2886751 0.0000000), wk = 0.0138889
k( 154) = ( -0.3333333 0.4330127 0.0000000), wk = 0.0000000
k( 155) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0138889
k( 156) = ( 0.4166667 0.2886751 0.0000000), wk = 0.0000000
k( 157) = ( -0.4166667 -0.1443376 0.0000000), wk = 0.0138889
k( 158) = ( -0.4166667 0.0000000 0.0000000), wk = 0.0000000
k( 159) = ( 0.3333333 -0.2886751 0.0000000), wk = 0.0138889
k( 160) = ( 0.3333333 -0.1443376 0.0000000), wk = 0.0000000
k( 161) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0138889
k( 162) = ( -0.3333333 -0.1443376 0.0000000), wk = 0.0000000
k( 163) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0138889
k( 164) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0000000
k( 165) = ( -0.4166667 0.1443376 0.0000000), wk = 0.0138889
k( 166) = ( -0.4166667 0.2886751 0.0000000), wk = 0.0000000
k( 167) = ( 0.3333333 0.2886751 0.0000000), wk = 0.0138889
k( 168) = ( 0.3333333 0.4330127 0.0000000), wk = 0.0000000
k( 169) = ( -0.0833333 -0.5292377 0.0000000), wk = 0.0138889
k( 170) = ( -0.0833333 -0.3849002 0.0000000), wk = 0.0000000
k( 171) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0138889
k( 172) = ( -0.0833333 0.6735753 0.0000000), wk = 0.0000000
k( 173) = ( 0.0833333 -0.5292377 0.0000000), wk = 0.0138889
k( 174) = ( 0.0833333 -0.3849002 0.0000000), wk = 0.0000000
k( 175) = ( -0.4166667 0.3367877 0.0000000), wk = 0.0138889
k( 176) = ( -0.4166667 0.4811252 0.0000000), wk = 0.0000000
k( 177) = ( 0.5000000 0.1924501 0.0000000), wk = 0.0138889
k( 178) = ( 0.5000000 0.3367877 0.0000000), wk = 0.0000000
k( 179) = ( -0.5000000 -0.1924501 0.0000000), wk = 0.0138889
k( 180) = ( -0.5000000 -0.0481125 0.0000000), wk = 0.0000000
k( 181) = ( 0.4166667 -0.3367877 0.0000000), wk = 0.0138889
k( 182) = ( 0.4166667 -0.1924501 0.0000000), wk = 0.0000000
k( 183) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0138889
k( 184) = ( -0.4166667 -0.1924501 0.0000000), wk = 0.0000000
k( 185) = ( 0.5000000 -0.1924501 0.0000000), wk = 0.0138889
k( 186) = ( 0.5000000 -0.0481125 0.0000000), wk = 0.0000000
k( 187) = ( -0.5000000 0.1924501 0.0000000), wk = 0.0138889
k( 188) = ( -0.5000000 0.3367877 0.0000000), wk = 0.0000000
k( 189) = ( 0.4166667 0.3367877 0.0000000), wk = 0.0138889
k( 190) = ( 0.4166667 0.4811252 0.0000000), wk = 0.0000000
k( 191) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0138889
k( 192) = ( -0.1666667 -0.1443376 0.0000000), wk = 0.0000000
k( 193) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0138889
k( 194) = ( -0.1666667 0.4330127 0.0000000), wk = 0.0000000
k( 195) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0138889
k( 196) = ( 0.1666667 -0.1443376 0.0000000), wk = 0.0000000
k( 197) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889
k( 198) = ( 0.3333333 0.1443376 0.0000000), wk = 0.0000000
k( 199) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0138889
k( 200) = ( -0.3333333 0.1443376 0.0000000), wk = 0.0000000
k( 201) = ( -0.1666667 -0.3849002 0.0000000), wk = 0.0138889
k( 202) = ( -0.1666667 -0.2405626 0.0000000), wk = 0.0000000
k( 203) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0138889
k( 204) = ( -0.1666667 0.5292377 0.0000000), wk = 0.0000000
k( 205) = ( 0.1666667 -0.3849002 0.0000000), wk = 0.0138889
k( 206) = ( 0.1666667 -0.2405626 0.0000000), wk = 0.0000000
k( 207) = ( -0.2500000 0.3367877 0.0000000), wk = 0.0138889
k( 208) = ( -0.2500000 0.4811252 0.0000000), wk = 0.0000000
k( 209) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0138889
k( 210) = ( 0.4166667 0.1924501 0.0000000), wk = 0.0000000
k( 211) = ( -0.4166667 -0.0481125 0.0000000), wk = 0.0138889
k( 212) = ( -0.4166667 0.0962250 0.0000000), wk = 0.0000000
k( 213) = ( 0.2500000 -0.3367877 0.0000000), wk = 0.0138889
k( 214) = ( 0.2500000 -0.1924501 0.0000000), wk = 0.0000000
k( 215) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0138889
k( 216) = ( -0.2500000 -0.1924501 0.0000000), wk = 0.0000000
k( 217) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0138889
k( 218) = ( 0.4166667 0.0962250 0.0000000), wk = 0.0000000
k( 219) = ( -0.4166667 0.0481125 0.0000000), wk = 0.0138889
k( 220) = ( -0.4166667 0.1924501 0.0000000), wk = 0.0000000
k( 221) = ( 0.2500000 0.3367877 0.0000000), wk = 0.0138889
k( 222) = ( 0.2500000 0.4811252 0.0000000), wk = 0.0000000
k( 223) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0138889
k( 224) = ( -0.1666667 -0.3367877 0.0000000), wk = 0.0000000
k( 225) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0138889
k( 226) = ( -0.1666667 0.6254628 0.0000000), wk = 0.0000000
k( 227) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0138889
k( 228) = ( 0.1666667 -0.3367877 0.0000000), wk = 0.0000000
k( 229) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0138889
k( 230) = ( -0.3333333 0.5292377 0.0000000), wk = 0.0000000
k( 231) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0138889
k( 232) = ( 0.5000000 0.2405626 0.0000000), wk = 0.0000000
k( 233) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0138889
k( 234) = ( -0.5000000 0.0481125 0.0000000), wk = 0.0000000
k( 235) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0138889
k( 236) = ( 0.3333333 -0.2405626 0.0000000), wk = 0.0000000
k( 237) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0138889
k( 238) = ( -0.3333333 -0.2405626 0.0000000), wk = 0.0000000
k( 239) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0138889
k( 240) = ( 0.5000000 0.0481125 0.0000000), wk = 0.0000000
k( 241) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0138889
k( 242) = ( -0.5000000 0.2405626 0.0000000), wk = 0.0000000
k( 243) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0138889
k( 244) = ( 0.3333333 0.5292377 0.0000000), wk = 0.0000000
k( 245) = ( -0.1666667 -0.5773503 0.0000000), wk = 0.0138889
k( 246) = ( -0.1666667 -0.4330127 0.0000000), wk = 0.0000000
k( 247) = ( -0.4166667 0.4330127 0.0000000), wk = 0.0138889
k( 248) = ( -0.4166667 0.5773503 0.0000000), wk = 0.0000000
k( 249) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0138889
k( 250) = ( 0.5833333 0.2886751 0.0000000), wk = 0.0000000
k( 251) = ( -0.5833333 -0.1443376 0.0000000), wk = 0.0138889
k( 252) = ( -0.5833333 0.0000000 0.0000000), wk = 0.0000000
k( 253) = ( 0.4166667 -0.4330127 0.0000000), wk = 0.0138889
k( 254) = ( 0.4166667 -0.2886751 0.0000000), wk = 0.0000000
k( 255) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0138889
k( 256) = ( -0.2500000 -0.2886751 0.0000000), wk = 0.0000000
k( 257) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0138889
k( 258) = ( -0.2500000 0.5773503 0.0000000), wk = 0.0000000
k( 259) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0138889
k( 260) = ( 0.2500000 -0.2886751 0.0000000), wk = 0.0000000
k( 261) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0138889
k( 262) = ( 0.5000000 0.1443376 0.0000000), wk = 0.0000000
k( 263) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889
k( 264) = ( -0.5000000 0.1443376 0.0000000), wk = 0.0000000
k( 265) = ( -0.2500000 -0.5292377 0.0000000), wk = 0.0138889
k( 266) = ( -0.2500000 -0.3849002 0.0000000), wk = 0.0000000
k( 267) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0138889
k( 268) = ( -0.2500000 0.6735753 0.0000000), wk = 0.0000000
k( 269) = ( 0.2500000 -0.5292377 0.0000000), wk = 0.0138889
k( 270) = ( 0.2500000 -0.3849002 0.0000000), wk = 0.0000000
k( 271) = ( -0.3333333 0.4811252 0.0000000), wk = 0.0138889
k( 272) = ( -0.3333333 0.6254628 0.0000000), wk = 0.0000000
k( 273) = ( 0.5833333 0.0481125 0.0000000), wk = 0.0138889
k( 274) = ( 0.5833333 0.1924501 0.0000000), wk = 0.0000000
k( 275) = ( -0.5833333 -0.0481125 0.0000000), wk = 0.0138889
k( 276) = ( -0.5833333 0.0962250 0.0000000), wk = 0.0000000
k( 277) = ( 0.3333333 -0.4811252 0.0000000), wk = 0.0138889
k( 278) = ( 0.3333333 -0.3367877 0.0000000), wk = 0.0000000
k( 279) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0138889
k( 280) = ( -0.3333333 -0.3367877 0.0000000), wk = 0.0000000
k( 281) = ( 0.5833333 -0.0481125 0.0000000), wk = 0.0138889
k( 282) = ( 0.5833333 0.0962250 0.0000000), wk = 0.0000000
k( 283) = ( -0.5833333 0.0481125 0.0000000), wk = 0.0138889
k( 284) = ( -0.5833333 0.1924501 0.0000000), wk = 0.0000000
k( 285) = ( 0.3333333 0.4811252 0.0000000), wk = 0.0138889
k( 286) = ( 0.3333333 0.6254628 0.0000000), wk = 0.0000000
k( 287) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0138889
k( 288) = ( -0.3333333 -0.4330127 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889
k( 4) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889
k( 8) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889
k( 10) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0138889
k( 12) = ( 0.0000000 0.5416667 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889
k( 14) = ( 0.0000000 -0.3750000 0.0000000), wk = 0.0000000
k( 15) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0138889
k( 16) = ( 0.0833333 0.2083333 0.0000000), wk = 0.0000000
k( 17) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0138889
k( 18) = ( 0.0833333 0.2916667 0.0000000), wk = 0.0000000
k( 19) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0138889
k( 20) = ( 0.0833333 0.3750000 0.0000000), wk = 0.0000000
k( 21) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0138889
k( 22) = ( 0.0833333 0.4583333 0.0000000), wk = 0.0000000
k( 23) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0138889
k( 24) = ( 0.0833333 0.5416667 0.0000000), wk = 0.0000000
k( 25) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889
k( 26) = ( 0.1666667 0.2916667 0.0000000), wk = 0.0000000
k( 27) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0138889
k( 28) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0000000
k( 29) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 30) = ( 0.1666667 0.4583333 0.0000000), wk = 0.0000000
k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889
k( 32) = ( 0.1666667 0.5416667 0.0000000), wk = 0.0000000
k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0138889
k( 34) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0000000
k( 35) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0138889
k( 36) = ( 0.2500000 0.4583333 0.0000000), wk = 0.0000000
k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889
k( 38) = ( 0.3333333 0.4583333 0.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.0833333 0.0000000), wk = 0.0138889
k( 40) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0000000
k( 41) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0138889
k( 42) = ( -0.0833333 0.2083333 0.0000000), wk = 0.0000000
k( 43) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0138889
k( 44) = ( 0.0833333 0.1250000 0.0000000), wk = 0.0000000
k( 45) = ( -0.0833333 -0.0000000 0.0000000), wk = 0.0138889
k( 46) = ( -0.0833333 0.1250000 0.0000000), wk = 0.0000000
k( 47) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.0138889
k( 48) = ( 0.0833333 0.0416667 0.0000000), wk = 0.0000000
k( 49) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0138889
k( 50) = ( 0.0000000 -0.0416667 0.0000000), wk = 0.0000000
k( 51) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0138889
k( 52) = ( -0.1666667 0.2916667 0.0000000), wk = 0.0000000
k( 53) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889
k( 54) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0000000
k( 55) = ( -0.1666667 -0.0000000 0.0000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.1250000 0.0000000), wk = 0.0000000
k( 57) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889
k( 58) = ( 0.1666667 -0.0416667 0.0000000), wk = 0.0000000
k( 59) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0138889
k( 60) = ( 0.0000000 -0.1250000 0.0000000), wk = 0.0000000
k( 61) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0138889
k( 62) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0000000
k( 63) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0138889
k( 64) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0000000
k( 65) = ( -0.2500000 -0.0000000 0.0000000), wk = 0.0138889
k( 66) = ( -0.2500000 0.1250000 0.0000000), wk = 0.0000000
k( 67) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0138889
k( 68) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0000000
k( 69) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0138889
k( 70) = ( 0.0000000 -0.2083333 0.0000000), wk = 0.0000000
k( 71) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0138889
k( 72) = ( -0.3333333 0.4583333 0.0000000), wk = 0.0000000
k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889
k( 74) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0000000
k( 75) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0138889
k( 76) = ( -0.3333333 0.1250000 0.0000000), wk = 0.0000000
k( 77) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889
k( 78) = ( 0.3333333 -0.2083333 0.0000000), wk = 0.0000000
k( 79) = ( 0.0000000 -0.4166667 0.0000000), wk = 0.0138889
k( 80) = ( 0.0000000 -0.2916667 0.0000000), wk = 0.0000000
k( 81) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0138889
k( 82) = ( -0.4166667 0.5416667 0.0000000), wk = 0.0000000
k( 83) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0138889
k( 84) = ( 0.4166667 0.1250000 0.0000000), wk = 0.0000000
k( 85) = ( -0.4166667 -0.0000000 0.0000000), wk = 0.0138889
k( 86) = ( -0.4166667 0.1250000 0.0000000), wk = 0.0000000
k( 87) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.0138889
k( 88) = ( 0.4166667 -0.2916667 0.0000000), wk = 0.0000000
k( 89) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0138889
k( 90) = ( 0.5000000 -0.3750000 0.0000000), wk = 0.0000000
k( 91) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0138889
k( 92) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0000000
k( 93) = ( -0.0833333 -0.0833333 0.0000000), wk = 0.0138889
k( 94) = ( -0.0833333 0.0416667 0.0000000), wk = 0.0000000
k( 95) = ( -0.0833333 0.1666667 0.0000000), wk = 0.0138889
k( 96) = ( -0.0833333 0.2916667 0.0000000), wk = 0.0000000
k( 97) = ( 0.0833333 -0.1666667 0.0000000), wk = 0.0138889
k( 98) = ( 0.0833333 -0.0416667 0.0000000), wk = 0.0000000
k( 99) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0138889
k( 100) = ( 0.1666667 0.0416667 0.0000000), wk = 0.0000000
k( 101) = ( -0.1666667 0.0833333 0.0000000), wk = 0.0138889
k( 102) = ( -0.1666667 0.2083333 0.0000000), wk = 0.0000000
k( 103) = ( -0.0833333 -0.1666667 0.0000000), wk = 0.0138889
k( 104) = ( -0.0833333 -0.0416667 0.0000000), wk = 0.0000000
k( 105) = ( -0.0833333 0.2500000 0.0000000), wk = 0.0138889
k( 106) = ( -0.0833333 0.3750000 0.0000000), wk = 0.0000000
k( 107) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.0138889
k( 108) = ( 0.0833333 -0.1250000 0.0000000), wk = 0.0000000
k( 109) = ( -0.1666667 0.2500000 0.0000000), wk = 0.0138889
k( 110) = ( -0.1666667 0.3750000 0.0000000), wk = 0.0000000
k( 111) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0138889
k( 112) = ( 0.2500000 0.0416667 0.0000000), wk = 0.0000000
k( 113) = ( -0.2500000 0.0833333 0.0000000), wk = 0.0138889
k( 114) = ( -0.2500000 0.2083333 0.0000000), wk = 0.0000000
k( 115) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0138889
k( 116) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0000000
k( 117) = ( -0.1666667 -0.0833333 0.0000000), wk = 0.0138889
k( 118) = ( -0.1666667 0.0416667 0.0000000), wk = 0.0000000
k( 119) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0138889
k( 120) = ( 0.2500000 -0.0416667 0.0000000), wk = 0.0000000
k( 121) = ( -0.2500000 0.1666667 0.0000000), wk = 0.0138889
k( 122) = ( -0.2500000 0.2916667 0.0000000), wk = 0.0000000
k( 123) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0138889
k( 124) = ( 0.1666667 0.2083333 0.0000000), wk = 0.0000000
k( 125) = ( -0.0833333 -0.2500000 0.0000000), wk = 0.0138889
k( 126) = ( -0.0833333 -0.1250000 0.0000000), wk = 0.0000000
k( 127) = ( -0.0833333 0.3333333 0.0000000), wk = 0.0138889
k( 128) = ( -0.0833333 0.4583333 0.0000000), wk = 0.0000000
k( 129) = ( 0.0833333 -0.3333333 0.0000000), wk = 0.0138889
k( 130) = ( 0.0833333 -0.2083333 0.0000000), wk = 0.0000000
k( 131) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0138889
k( 132) = ( -0.2500000 0.4583333 0.0000000), wk = 0.0000000
k( 133) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0138889
k( 134) = ( 0.3333333 0.0416667 0.0000000), wk = 0.0000000
k( 135) = ( -0.3333333 0.0833333 0.0000000), wk = 0.0138889
k( 136) = ( -0.3333333 0.2083333 0.0000000), wk = 0.0000000
k( 137) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0138889
k( 138) = ( 0.2500000 -0.2083333 0.0000000), wk = 0.0000000
k( 139) = ( -0.2500000 -0.0833333 0.0000000), wk = 0.0138889
k( 140) = ( -0.2500000 0.0416667 0.0000000), wk = 0.0000000
k( 141) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0138889
k( 142) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0000000
k( 143) = ( -0.3333333 0.2500000 0.0000000), wk = 0.0138889
k( 144) = ( -0.3333333 0.3750000 0.0000000), wk = 0.0000000
k( 145) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0138889
k( 146) = ( 0.2500000 0.2083333 0.0000000), wk = 0.0000000
k( 147) = ( -0.0833333 -0.3333333 0.0000000), wk = 0.0138889
k( 148) = ( -0.0833333 -0.2083333 0.0000000), wk = 0.0000000
k( 149) = ( -0.0833333 0.4166667 0.0000000), wk = 0.0138889
k( 150) = ( -0.0833333 0.5416667 0.0000000), wk = 0.0000000
k( 151) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.0138889
k( 152) = ( 0.0833333 -0.2916667 0.0000000), wk = 0.0000000
k( 153) = ( -0.3333333 0.4166667 0.0000000), wk = 0.0138889
k( 154) = ( -0.3333333 0.5416667 0.0000000), wk = 0.0000000
k( 155) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0138889
k( 156) = ( 0.4166667 0.0416667 0.0000000), wk = 0.0000000
k( 157) = ( -0.4166667 0.0833333 0.0000000), wk = 0.0138889
k( 158) = ( -0.4166667 0.2083333 0.0000000), wk = 0.0000000
k( 159) = ( 0.3333333 -0.4166667 0.0000000), wk = 0.0138889
k( 160) = ( 0.3333333 -0.2916667 0.0000000), wk = 0.0000000
k( 161) = ( -0.3333333 -0.0833333 0.0000000), wk = 0.0138889
k( 162) = ( -0.3333333 0.0416667 0.0000000), wk = 0.0000000
k( 163) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0138889
k( 164) = ( 0.4166667 -0.2083333 0.0000000), wk = 0.0000000
k( 165) = ( -0.4166667 0.3333333 0.0000000), wk = 0.0138889
k( 166) = ( -0.4166667 0.4583333 0.0000000), wk = 0.0000000
k( 167) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0138889
k( 168) = ( 0.3333333 0.2083333 0.0000000), wk = 0.0000000
k( 169) = ( -0.0833333 -0.4166667 0.0000000), wk = 0.0138889
k( 170) = ( -0.0833333 -0.2916667 0.0000000), wk = 0.0000000
k( 171) = ( -0.0833333 0.5000000 0.0000000), wk = 0.0138889
k( 172) = ( -0.0833333 0.6250000 0.0000000), wk = 0.0000000
k( 173) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0138889
k( 174) = ( 0.0833333 -0.3750000 0.0000000), wk = 0.0000000
k( 175) = ( -0.4166667 0.5000000 0.0000000), wk = 0.0138889
k( 176) = ( -0.4166667 0.6250000 0.0000000), wk = 0.0000000
k( 177) = ( 0.5000000 -0.0833333 0.0000000), wk = 0.0138889
k( 178) = ( 0.5000000 0.0416667 0.0000000), wk = 0.0000000
k( 179) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0138889
k( 180) = ( -0.5000000 0.2083333 0.0000000), wk = 0.0000000
k( 181) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0138889
k( 182) = ( 0.4166667 -0.3750000 0.0000000), wk = 0.0000000
k( 183) = ( -0.4166667 -0.0833333 0.0000000), wk = 0.0138889
k( 184) = ( -0.4166667 0.0416667 0.0000000), wk = 0.0000000
k( 185) = ( 0.5000000 -0.4166667 0.0000000), wk = 0.0138889
k( 186) = ( 0.5000000 -0.2916667 0.0000000), wk = 0.0000000
k( 187) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0138889
k( 188) = ( -0.5000000 0.5416667 0.0000000), wk = 0.0000000
k( 189) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0138889
k( 190) = ( 0.4166667 0.2083333 0.0000000), wk = 0.0000000
k( 191) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0138889
k( 192) = ( -0.1666667 -0.0416667 0.0000000), wk = 0.0000000
k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 194) = ( -0.1666667 0.4583333 0.0000000), wk = 0.0000000
k( 195) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889
k( 196) = ( 0.1666667 -0.2083333 0.0000000), wk = 0.0000000
k( 197) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889
k( 198) = ( 0.3333333 -0.0416667 0.0000000), wk = 0.0000000
k( 199) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0138889
k( 200) = ( -0.3333333 0.2916667 0.0000000), wk = 0.0000000
k( 201) = ( -0.1666667 -0.2500000 0.0000000), wk = 0.0138889
k( 202) = ( -0.1666667 -0.1250000 0.0000000), wk = 0.0000000
k( 203) = ( -0.1666667 0.4166667 0.0000000), wk = 0.0138889
k( 204) = ( -0.1666667 0.5416667 0.0000000), wk = 0.0000000
k( 205) = ( 0.1666667 -0.4166667 0.0000000), wk = 0.0138889
k( 206) = ( 0.1666667 -0.2916667 0.0000000), wk = 0.0000000
k( 207) = ( -0.2500000 0.4166667 0.0000000), wk = 0.0138889
k( 208) = ( -0.2500000 0.5416667 0.0000000), wk = 0.0000000
k( 209) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0138889
k( 210) = ( 0.4166667 -0.0416667 0.0000000), wk = 0.0000000
k( 211) = ( -0.4166667 0.1666667 0.0000000), wk = 0.0138889
k( 212) = ( -0.4166667 0.2916667 0.0000000), wk = 0.0000000
k( 213) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.0138889
k( 214) = ( 0.2500000 -0.2916667 0.0000000), wk = 0.0000000
k( 215) = ( -0.2500000 -0.1666667 0.0000000), wk = 0.0138889
k( 216) = ( -0.2500000 -0.0416667 0.0000000), wk = 0.0000000
k( 217) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0138889
k( 218) = ( 0.4166667 -0.1250000 0.0000000), wk = 0.0000000
k( 219) = ( -0.4166667 0.2500000 0.0000000), wk = 0.0138889
k( 220) = ( -0.4166667 0.3750000 0.0000000), wk = 0.0000000
k( 221) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0138889
k( 222) = ( 0.2500000 0.2916667 0.0000000), wk = 0.0000000
k( 223) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0138889
k( 224) = ( -0.1666667 -0.2083333 0.0000000), wk = 0.0000000
k( 225) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
k( 226) = ( -0.1666667 0.6250000 0.0000000), wk = 0.0000000
k( 227) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889
k( 228) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0000000
k( 229) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0138889
k( 230) = ( -0.3333333 0.6250000 0.0000000), wk = 0.0000000
k( 231) = ( 0.5000000 -0.1666667 0.0000000), wk = 0.0138889
k( 232) = ( 0.5000000 -0.0416667 0.0000000), wk = 0.0000000
k( 233) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889
k( 234) = ( -0.5000000 0.2916667 0.0000000), wk = 0.0000000
k( 235) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889
k( 236) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0000000
k( 237) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0138889
k( 238) = ( -0.3333333 -0.0416667 0.0000000), wk = 0.0000000
k( 239) = ( 0.5000000 -0.3333333 0.0000000), wk = 0.0138889
k( 240) = ( 0.5000000 -0.2083333 0.0000000), wk = 0.0000000
k( 241) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889
k( 242) = ( -0.5000000 0.4583333 0.0000000), wk = 0.0000000
k( 243) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889
k( 244) = ( 0.3333333 0.2916667 0.0000000), wk = 0.0000000
k( 245) = ( -0.1666667 -0.4166667 0.0000000), wk = 0.0138889
k( 246) = ( -0.1666667 -0.2916667 0.0000000), wk = 0.0000000
k( 247) = ( -0.4166667 0.5833333 0.0000000), wk = 0.0138889
k( 248) = ( -0.4166667 0.7083333 0.0000000), wk = 0.0000000
k( 249) = ( 0.5833333 -0.1666667 0.0000000), wk = 0.0138889
k( 250) = ( 0.5833333 -0.0416667 0.0000000), wk = 0.0000000
k( 251) = ( -0.5833333 0.1666667 0.0000000), wk = 0.0138889
k( 252) = ( -0.5833333 0.2916667 0.0000000), wk = 0.0000000
k( 253) = ( 0.4166667 -0.5833333 0.0000000), wk = 0.0138889
k( 254) = ( 0.4166667 -0.4583333 0.0000000), wk = 0.0000000
k( 255) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0138889
k( 256) = ( -0.2500000 -0.1250000 0.0000000), wk = 0.0000000
k( 257) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0138889
k( 258) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0000000
k( 259) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0138889
k( 260) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0000000
k( 261) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0138889
k( 262) = ( 0.5000000 -0.1250000 0.0000000), wk = 0.0000000
k( 263) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0138889
k( 264) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0000000
k( 265) = ( -0.2500000 -0.3333333 0.0000000), wk = 0.0138889
k( 266) = ( -0.2500000 -0.2083333 0.0000000), wk = 0.0000000
k( 267) = ( -0.2500000 0.5833333 0.0000000), wk = 0.0138889
k( 268) = ( -0.2500000 0.7083333 0.0000000), wk = 0.0000000
k( 269) = ( 0.2500000 -0.5833333 0.0000000), wk = 0.0138889
k( 270) = ( 0.2500000 -0.4583333 0.0000000), wk = 0.0000000
k( 271) = ( -0.3333333 0.5833333 0.0000000), wk = 0.0138889
k( 272) = ( -0.3333333 0.7083333 0.0000000), wk = 0.0000000
k( 273) = ( 0.5833333 -0.2500000 0.0000000), wk = 0.0138889
k( 274) = ( 0.5833333 -0.1250000 0.0000000), wk = 0.0000000
k( 275) = ( -0.5833333 0.2500000 0.0000000), wk = 0.0138889
k( 276) = ( -0.5833333 0.3750000 0.0000000), wk = 0.0000000
k( 277) = ( 0.3333333 -0.5833333 0.0000000), wk = 0.0138889
k( 278) = ( 0.3333333 -0.4583333 0.0000000), wk = 0.0000000
k( 279) = ( -0.3333333 -0.2500000 0.0000000), wk = 0.0138889
k( 280) = ( -0.3333333 -0.1250000 0.0000000), wk = 0.0000000
k( 281) = ( 0.5833333 -0.3333333 0.0000000), wk = 0.0138889
k( 282) = ( 0.5833333 -0.2083333 0.0000000), wk = 0.0000000
k( 283) = ( -0.5833333 0.3333333 0.0000000), wk = 0.0138889
k( 284) = ( -0.5833333 0.4583333 0.0000000), wk = 0.0000000
k( 285) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0138889
k( 286) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0000000
k( 287) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0138889
k( 288) = ( -0.3333333 -0.2083333 0.0000000), wk = 0.0000000
Dense grid: 86561 G-vectors FFT dimensions: ( 30, 30, 216)
Smooth grid: 38553 G-vectors FFT dimensions: ( 24, 24, 180)
Dynamical RAM for wfc: 0.04 MB
Dynamical RAM for wfc (w. buffer): 0.04 MB
Dynamical RAM for str. fact: 0.11 MB
Dynamical RAM for local pot: 0.02 MB
Dynamical RAM for nlocal pot: 0.16 MB
Dynamical RAM for qrad: 2.41 MB
Dynamical RAM for rho,v,vnew: 0.34 MB
Dynamical RAM for G-vectors: 0.21 MB
Dynamical RAM for h,s,v(r/c): 0.12 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.15 MB
Dynamical RAM for hpsi: 0.15 MB
Dynamical RAM for spsi: 0.15 MB
Dynamical RAM for wfcinit/wfcrot: 0.08 MB
Dynamical RAM for addusdens: 9.98 MB
Estimated static dynamical RAM per process > 3.76 MB
Estimated max dynamical RAM per process > 13.75 MB
Estimated total dynamical RAM > 343.67 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The potential is recalculated from file :
/usr/scratch2/babba/Sara/MoS2/phonons_rho240_ethr-10_k12_phthr-18_beta07_alpha04_SSSP_q8_2D/_ph0/MoS2.q_2/MoS2.save/charge-density.dat
negative rho (up, down): 2.619E-05 0.000E+00
Starting wfc are 8 atomic + 5 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 0.4 secs
Computing kpt #: 2
total cpu time spent up to now is 0.6 secs
Computing kpt #: 3
total cpu time spent up to now is 0.7 secs
Computing kpt #: 4
total cpu time spent up to now is 0.9 secs
Computing kpt #: 5
total cpu time spent up to now is 1.0 secs
Computing kpt #: 6
total cpu time spent up to now is 1.2 secs
Computing kpt #: 7
total cpu time spent up to now is 1.4 secs
Computing kpt #: 8
total cpu time spent up to now is 1.5 secs
Computing kpt #: 9
total cpu time spent up to now is 1.7 secs
Computing kpt #: 10
total cpu time spent up to now is 1.9 secs
Computing kpt #: 11
total cpu time spent up to now is 2.0 secs
Computing kpt #: 12
total cpu time spent up to now is 2.2 secs
Computing kpt #: 13
total cpu time spent up to now is 2.4 secs
Computing kpt #: 14
total cpu time spent up to now is 2.5 secs
Computing kpt #: 15
total cpu time spent up to now is 2.7 secs
Computing kpt #: 16
total cpu time spent up to now is 2.8 secs
Computing kpt #: 17
total cpu time spent up to now is 2.9 secs
Computing kpt #: 18
total cpu time spent up to now is 3.1 secs
Computing kpt #: 19
total cpu time spent up to now is 3.2 secs
Computing kpt #: 20
total cpu time spent up to now is 3.4 secs
Computing kpt #: 21
total cpu time spent up to now is 3.5 secs
Computing kpt #: 22
total cpu time spent up to now is 3.7 secs
Computing kpt #: 23
total cpu time spent up to now is 3.8 secs
Computing kpt #: 24
total cpu time spent up to now is 4.0 secs
Computing kpt #: 25
total cpu time spent up to now is 4.2 secs
Computing kpt #: 26
total cpu time spent up to now is 4.4 secs
Computing kpt #: 27
total cpu time spent up to now is 4.5 secs
Computing kpt #: 28
total cpu time spent up to now is 4.7 secs
Computing kpt #: 29
total cpu time spent up to now is 4.9 secs
Computing kpt #: 30
total cpu time spent up to now is 5.0 secs
Computing kpt #: 31
total cpu time spent up to now is 5.2 secs
Computing kpt #: 32
total cpu time spent up to now is 5.3 secs
Computing kpt #: 33
total cpu time spent up to now is 5.5 secs
Computing kpt #: 34
total cpu time spent up to now is 5.6 secs
Computing kpt #: 35
total cpu time spent up to now is 5.8 secs
Computing kpt #: 36
total cpu time spent up to now is 6.0 secs
Computing kpt #: 37
total cpu time spent up to now is 6.2 secs
Computing kpt #: 38
total cpu time spent up to now is 6.4 secs
Computing kpt #: 39
total cpu time spent up to now is 6.5 secs
Computing kpt #: 40
total cpu time spent up to now is 6.7 secs
Computing kpt #: 41
total cpu time spent up to now is 6.8 secs
Computing kpt #: 42
total cpu time spent up to now is 7.0 secs
Computing kpt #: 43
total cpu time spent up to now is 7.1 secs
Computing kpt #: 44
total cpu time spent up to now is 7.2 secs
Computing kpt #: 45
total cpu time spent up to now is 7.4 secs
Computing kpt #: 46
total cpu time spent up to now is 7.5 secs
Computing kpt #: 47
total cpu time spent up to now is 7.6 secs
Computing kpt #: 48
total cpu time spent up to now is 7.7 secs
Computing kpt #: 49
total cpu time spent up to now is 7.9 secs
Computing kpt #: 50
total cpu time spent up to now is 8.0 secs
Computing kpt #: 51
total cpu time spent up to now is 8.1 secs
Computing kpt #: 52
total cpu time spent up to now is 8.3 secs
Computing kpt #: 53
total cpu time spent up to now is 8.4 secs
Computing kpt #: 54
total cpu time spent up to now is 8.6 secs
Computing kpt #: 55
total cpu time spent up to now is 8.7 secs
Computing kpt #: 56
total cpu time spent up to now is 8.9 secs
Computing kpt #: 57
total cpu time spent up to now is 9.0 secs
Computing kpt #: 58
total cpu time spent up to now is 9.2 secs
Computing kpt #: 59
total cpu time spent up to now is 9.4 secs
Computing kpt #: 60
total cpu time spent up to now is 9.6 secs
Computing kpt #: 61
total cpu time spent up to now is 9.8 secs
Computing kpt #: 62
total cpu time spent up to now is 10.0 secs
Computing kpt #: 63
total cpu time spent up to now is 10.2 secs
Computing kpt #: 64
total cpu time spent up to now is 10.3 secs
Computing kpt #: 65
total cpu time spent up to now is 10.5 secs
Computing kpt #: 66
total cpu time spent up to now is 10.6 secs
Computing kpt #: 67
total cpu time spent up to now is 10.8 secs
Computing kpt #: 68
total cpu time spent up to now is 10.9 secs
Computing kpt #: 69
total cpu time spent up to now is 11.1 secs
Computing kpt #: 70
total cpu time spent up to now is 11.2 secs
Computing kpt #: 71
total cpu time spent up to now is 11.3 secs
Computing kpt #: 72
total cpu time spent up to now is 11.5 secs
Computing kpt #: 73
total cpu time spent up to now is 11.6 secs
Computing kpt #: 74
total cpu time spent up to now is 11.8 secs
Computing kpt #: 75
total cpu time spent up to now is 12.0 secs
Computing kpt #: 76
total cpu time spent up to now is 12.1 secs
Computing kpt #: 77
total cpu time spent up to now is 12.2 secs
Computing kpt #: 78
total cpu time spent up to now is 12.4 secs
Computing kpt #: 79
total cpu time spent up to now is 12.5 secs
Computing kpt #: 80
total cpu time spent up to now is 12.6 secs
Computing kpt #: 81
total cpu time spent up to now is 12.8 secs
Computing kpt #: 82
total cpu time spent up to now is 12.9 secs
Computing kpt #: 83
total cpu time spent up to now is 13.0 secs
Computing kpt #: 84
total cpu time spent up to now is 13.2 secs
Computing kpt #: 85
total cpu time spent up to now is 13.3 secs
Computing kpt #: 86
total cpu time spent up to now is 13.4 secs
Computing kpt #: 87
total cpu time spent up to now is 13.6 secs
Computing kpt #: 88
total cpu time spent up to now is 13.7 secs
Computing kpt #: 89
total cpu time spent up to now is 13.8 secs
Computing kpt #: 90
total cpu time spent up to now is 14.0 secs
Computing kpt #: 91
total cpu time spent up to now is 14.1 secs
Computing kpt #: 92
total cpu time spent up to now is 14.2 secs
Computing kpt #: 93
total cpu time spent up to now is 14.4 secs
Computing kpt #: 94
total cpu time spent up to now is 14.5 secs
Computing kpt #: 95
total cpu time spent up to now is 14.6 secs
Computing kpt #: 96
total cpu time spent up to now is 14.8 secs
Computing kpt #: 97
total cpu time spent up to now is 14.9 secs
Computing kpt #: 98
total cpu time spent up to now is 15.0 secs
Computing kpt #: 99
total cpu time spent up to now is 15.2 secs
Computing kpt #: 100
total cpu time spent up to now is 15.3 secs
Computing kpt #: 101
total cpu time spent up to now is 15.4 secs
Computing kpt #: 102
total cpu time spent up to now is 15.6 secs
Computing kpt #: 103
total cpu time spent up to now is 15.7 secs
Computing kpt #: 104
total cpu time spent up to now is 15.8 secs
Computing kpt #: 105
total cpu time spent up to now is 16.0 secs
Computing kpt #: 106
total cpu time spent up to now is 16.1 secs
Computing kpt #: 107
total cpu time spent up to now is 16.3 secs
Computing kpt #: 108
total cpu time spent up to now is 16.4 secs
Computing kpt #: 109
total cpu time spent up to now is 16.5 secs
Computing kpt #: 110
total cpu time spent up to now is 16.7 secs
Computing kpt #: 111
total cpu time spent up to now is 16.8 secs
Computing kpt #: 112
total cpu time spent up to now is 16.9 secs
Computing kpt #: 113
total cpu time spent up to now is 17.1 secs
Computing kpt #: 114
total cpu time spent up to now is 17.2 secs
Computing kpt #: 115
total cpu time spent up to now is 17.3 secs
Computing kpt #: 116
total cpu time spent up to now is 17.5 secs
Computing kpt #: 117
total cpu time spent up to now is 17.6 secs
Computing kpt #: 118
total cpu time spent up to now is 17.7 secs
Computing kpt #: 119
total cpu time spent up to now is 17.9 secs
Computing kpt #: 120
total cpu time spent up to now is 18.0 secs
Computing kpt #: 121
total cpu time spent up to now is 18.2 secs
Computing kpt #: 122
total cpu time spent up to now is 18.3 secs
Computing kpt #: 123
total cpu time spent up to now is 18.4 secs
Computing kpt #: 124
total cpu time spent up to now is 18.6 secs
Computing kpt #: 125
total cpu time spent up to now is 18.7 secs
Computing kpt #: 126
total cpu time spent up to now is 18.9 secs
Computing kpt #: 127
total cpu time spent up to now is 19.0 secs
Computing kpt #: 128
total cpu time spent up to now is 19.2 secs
Computing kpt #: 129
total cpu time spent up to now is 19.3 secs
Computing kpt #: 130
total cpu time spent up to now is 19.4 secs
Computing kpt #: 131
total cpu time spent up to now is 19.6 secs
Computing kpt #: 132
total cpu time spent up to now is 19.8 secs
Computing kpt #: 133
total cpu time spent up to now is 19.9 secs
Computing kpt #: 134
total cpu time spent up to now is 20.1 secs
Computing kpt #: 135
total cpu time spent up to now is 20.2 secs
Computing kpt #: 136
total cpu time spent up to now is 20.4 secs
Computing kpt #: 137
total cpu time spent up to now is 20.5 secs
Computing kpt #: 138
total cpu time spent up to now is 22.0 secs
Computing kpt #: 139
total cpu time spent up to now is 22.1 secs
Computing kpt #: 140
total cpu time spent up to now is 22.3 secs
Computing kpt #: 141
total cpu time spent up to now is 22.5 secs
Computing kpt #: 142
total cpu time spent up to now is 22.6 secs
Computing kpt #: 143
total cpu time spent up to now is 22.8 secs
Computing kpt #: 144
total cpu time spent up to now is 23.0 secs
Computing kpt #: 145
total cpu time spent up to now is 23.1 secs
Computing kpt #: 146
total cpu time spent up to now is 23.3 secs
Computing kpt #: 147
total cpu time spent up to now is 23.4 secs
Computing kpt #: 148
total cpu time spent up to now is 23.6 secs
Computing kpt #: 149
total cpu time spent up to now is 23.8 secs
Computing kpt #: 150
total cpu time spent up to now is 23.9 secs
Computing kpt #: 151
total cpu time spent up to now is 24.0 secs
Computing kpt #: 152
total cpu time spent up to now is 24.2 secs
Computing kpt #: 153
total cpu time spent up to now is 24.4 secs
Computing kpt #: 154
total cpu time spent up to now is 24.6 secs
Computing kpt #: 155
total cpu time spent up to now is 24.7 secs
Computing kpt #: 156
total cpu time spent up to now is 24.8 secs
Computing kpt #: 157
total cpu time spent up to now is 25.0 secs
Computing kpt #: 158
total cpu time spent up to now is 25.1 secs
Computing kpt #: 159
total cpu time spent up to now is 25.3 secs
Computing kpt #: 160
total cpu time spent up to now is 25.4 secs
Computing kpt #: 161
total cpu time spent up to now is 25.5 secs
Computing kpt #: 162
total cpu time spent up to now is 25.7 secs
Computing kpt #: 163
total cpu time spent up to now is 25.8 secs
Computing kpt #: 164
total cpu time spent up to now is 26.0 secs
Computing kpt #: 165
total cpu time spent up to now is 26.1 secs
Computing kpt #: 166
total cpu time spent up to now is 26.2 secs
Computing kpt #: 167
total cpu time spent up to now is 26.3 secs
Computing kpt #: 168
total cpu time spent up to now is 26.5 secs
Computing kpt #: 169
total cpu time spent up to now is 26.7 secs
Computing kpt #: 170
total cpu time spent up to now is 26.8 secs
Computing kpt #: 171
total cpu time spent up to now is 27.0 secs
Computing kpt #: 172
total cpu time spent up to now is 27.1 secs
Computing kpt #: 173
total cpu time spent up to now is 27.2 secs
Computing kpt #: 174
total cpu time spent up to now is 27.4 secs
Computing kpt #: 175
total cpu time spent up to now is 27.5 secs
Computing kpt #: 176
total cpu time spent up to now is 27.6 secs
Computing kpt #: 177
total cpu time spent up to now is 27.8 secs
Computing kpt #: 178
total cpu time spent up to now is 27.9 secs
Computing kpt #: 179
total cpu time spent up to now is 28.1 secs
Computing kpt #: 180
total cpu time spent up to now is 28.2 secs
Computing kpt #: 181
total cpu time spent up to now is 28.4 secs
Computing kpt #: 182
total cpu time spent up to now is 28.5 secs
Computing kpt #: 183
total cpu time spent up to now is 28.7 secs
Computing kpt #: 184
total cpu time spent up to now is 28.9 secs
Computing kpt #: 185
total cpu time spent up to now is 29.0 secs
Computing kpt #: 186
total cpu time spent up to now is 29.2 secs
Computing kpt #: 187
total cpu time spent up to now is 29.3 secs
Computing kpt #: 188
total cpu time spent up to now is 29.4 secs
Computing kpt #: 189
total cpu time spent up to now is 29.6 secs
Computing kpt #: 190
total cpu time spent up to now is 29.7 secs
Computing kpt #: 191
total cpu time spent up to now is 29.8 secs
Computing kpt #: 192
total cpu time spent up to now is 30.0 secs
Computing kpt #: 193
total cpu time spent up to now is 30.1 secs
Computing kpt #: 194
total cpu time spent up to now is 30.2 secs
Computing kpt #: 195
total cpu time spent up to now is 30.4 secs
Computing kpt #: 196
total cpu time spent up to now is 30.5 secs
Computing kpt #: 197
total cpu time spent up to now is 30.7 secs
Computing kpt #: 198
total cpu time spent up to now is 30.8 secs
Computing kpt #: 199
total cpu time spent up to now is 31.0 secs
Computing kpt #: 200
total cpu time spent up to now is 31.1 secs
Computing kpt #: 201
total cpu time spent up to now is 31.3 secs
Computing kpt #: 202
total cpu time spent up to now is 31.4 secs
Computing kpt #: 203
total cpu time spent up to now is 31.6 secs
Computing kpt #: 204
total cpu time spent up to now is 31.7 secs
Computing kpt #: 205
total cpu time spent up to now is 31.9 secs
Computing kpt #: 206
total cpu time spent up to now is 32.0 secs
Computing kpt #: 207
total cpu time spent up to now is 32.1 secs
Computing kpt #: 208
total cpu time spent up to now is 32.3 secs
Computing kpt #: 209
total cpu time spent up to now is 32.4 secs
Computing kpt #: 210
total cpu time spent up to now is 32.5 secs
Computing kpt #: 211
total cpu time spent up to now is 32.7 secs
Computing kpt #: 212
total cpu time spent up to now is 32.8 secs
Computing kpt #: 213
total cpu time spent up to now is 33.0 secs
Computing kpt #: 214
total cpu time spent up to now is 33.1 secs
Computing kpt #: 215
total cpu time spent up to now is 33.2 secs
Computing kpt #: 216
total cpu time spent up to now is 33.4 secs
Computing kpt #: 217
total cpu time spent up to now is 33.5 secs
Computing kpt #: 218
total cpu time spent up to now is 33.6 secs
Computing kpt #: 219
total cpu time spent up to now is 33.8 secs
Computing kpt #: 220
total cpu time spent up to now is 33.9 secs
Computing kpt #: 221
total cpu time spent up to now is 34.1 secs
Computing kpt #: 222
total cpu time spent up to now is 34.3 secs
Computing kpt #: 223
total cpu time spent up to now is 34.4 secs
Computing kpt #: 224
total cpu time spent up to now is 34.6 secs
Computing kpt #: 225
total cpu time spent up to now is 34.8 secs
Computing kpt #: 226
total cpu time spent up to now is 34.9 secs
Computing kpt #: 227
total cpu time spent up to now is 35.0 secs
Computing kpt #: 228
total cpu time spent up to now is 35.2 secs
Computing kpt #: 229
total cpu time spent up to now is 35.3 secs
Computing kpt #: 230
total cpu time spent up to now is 35.5 secs
Computing kpt #: 231
total cpu time spent up to now is 35.6 secs
Computing kpt #: 232
total cpu time spent up to now is 35.7 secs
Computing kpt #: 233
total cpu time spent up to now is 35.9 secs
Computing kpt #: 234
total cpu time spent up to now is 36.0 secs
Computing kpt #: 235
total cpu time spent up to now is 36.1 secs
Computing kpt #: 236
total cpu time spent up to now is 36.3 secs
Computing kpt #: 237
total cpu time spent up to now is 36.4 secs
Computing kpt #: 238
total cpu time spent up to now is 36.6 secs
Computing kpt #: 239
total cpu time spent up to now is 36.7 secs
Computing kpt #: 240
total cpu time spent up to now is 36.9 secs
Computing kpt #: 241
total cpu time spent up to now is 37.0 secs
Computing kpt #: 242
total cpu time spent up to now is 37.2 secs
Computing kpt #: 243
total cpu time spent up to now is 37.3 secs
Computing kpt #: 244
total cpu time spent up to now is 37.4 secs
Computing kpt #: 245
total cpu time spent up to now is 37.6 secs
Computing kpt #: 246
total cpu time spent up to now is 37.7 secs
Computing kpt #: 247
total cpu time spent up to now is 37.9 secs
Computing kpt #: 248
total cpu time spent up to now is 38.0 secs
Computing kpt #: 249
total cpu time spent up to now is 38.1 secs
Computing kpt #: 250
total cpu time spent up to now is 38.3 secs
Computing kpt #: 251
total cpu time spent up to now is 38.4 secs
Computing kpt #: 252
total cpu time spent up to now is 38.5 secs
Computing kpt #: 253
total cpu time spent up to now is 38.7 secs
Computing kpt #: 254
total cpu time spent up to now is 38.8 secs
Computing kpt #: 255
total cpu time spent up to now is 39.0 secs
Computing kpt #: 256
total cpu time spent up to now is 39.1 secs
Computing kpt #: 257
total cpu time spent up to now is 39.2 secs
Computing kpt #: 258
total cpu time spent up to now is 39.4 secs
Computing kpt #: 259
total cpu time spent up to now is 39.5 secs
Computing kpt #: 260
total cpu time spent up to now is 39.6 secs
Computing kpt #: 261
total cpu time spent up to now is 39.8 secs
Computing kpt #: 262
total cpu time spent up to now is 39.9 secs
Computing kpt #: 263
total cpu time spent up to now is 40.1 secs
Computing kpt #: 264
total cpu time spent up to now is 40.2 secs
Computing kpt #: 265
total cpu time spent up to now is 40.3 secs
Computing kpt #: 266
total cpu time spent up to now is 40.5 secs
Computing kpt #: 267
total cpu time spent up to now is 40.6 secs
Computing kpt #: 268
total cpu time spent up to now is 40.7 secs
Computing kpt #: 269
total cpu time spent up to now is 40.9 secs
Computing kpt #: 270
total cpu time spent up to now is 41.0 secs
Computing kpt #: 271
total cpu time spent up to now is 41.2 secs
Computing kpt #: 272
total cpu time spent up to now is 41.3 secs
Computing kpt #: 273
total cpu time spent up to now is 41.4 secs
Computing kpt #: 274
total cpu time spent up to now is 41.6 secs
Computing kpt #: 275
total cpu time spent up to now is 41.7 secs
Computing kpt #: 276
total cpu time spent up to now is 41.8 secs
Computing kpt #: 277
total cpu time spent up to now is 42.0 secs
Computing kpt #: 278
total cpu time spent up to now is 42.2 secs
Computing kpt #: 279
total cpu time spent up to now is 42.3 secs
Computing kpt #: 280
total cpu time spent up to now is 42.5 secs
Computing kpt #: 281
total cpu time spent up to now is 42.7 secs
Computing kpt #: 282
total cpu time spent up to now is 42.8 secs
Computing kpt #: 283
total cpu time spent up to now is 43.0 secs
Computing kpt #: 284
total cpu time spent up to now is 43.1 secs
Computing kpt #: 285
total cpu time spent up to now is 43.3 secs
Computing kpt #: 286
total cpu time spent up to now is 43.5 secs
Computing kpt #: 287
total cpu time spent up to now is 43.6 secs
Computing kpt #: 288
total cpu time spent up to now is 43.8 secs
ethr = 3.85E-11, avg # of iterations = 32.3
total cpu time spent up to now is 43.8 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 4835 PWs) bands (ev):
-66.8272 -40.9604 -40.7677 -40.7676 -19.9708 -18.6925 -11.4966 -8.5233
-8.5222 -7.6970 -7.4301 -7.4255 -5.9425
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
k = 0.0000 0.1443 0.0000 ( 4854 PWs) bands (ev):
-66.8220 -40.9500 -40.8212 -40.7799 -19.7484 -18.6001 -11.2475 -8.9936
-8.4933 -8.2901 -7.7641 -7.0082 -6.0807
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0962 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1783 -7.5900 -7.1022 -5.9948
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
k = 0.0000 0.2406 0.0000 ( 4840 PWs) bands (ev):
-66.8140 -40.9339 -40.9022 -40.7986 -19.3860 -18.4502 -10.9413 -9.5363
-9.1427 -8.1858 -7.9248 -7.1136 -6.4310
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8587 -40.7885 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1226 -7.9697 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.3368 0.0000 ( 4840 PWs) bands (ev):
-66.8047 -40.9945 -40.9154 -40.8200 -18.9248 -18.2617 -10.9446 -9.7962
-9.7807 -8.5889 -7.4954 -7.4154 -6.8239
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9485 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7230
-9.4672 -8.3962 -7.7103 -7.2597 -6.6509
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
k = 0.0000 0.4330 0.0000 ( 4828 PWs) bands (ev):
-66.7967 -41.0734 -40.8993 -40.8385 -18.4730 -18.0819 -11.3164 -10.3188
-9.8428 -8.8903 -7.6640 -7.1326 -6.8466
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9067 -40.8300 -18.6891 -18.1671 -11.1173 -10.0699
-9.8121 -8.7556 -7.5543 -7.2976 -6.8935
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
k = 0.0000 0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7920 -41.1185 -40.8899 -40.8491 -18.1807 -17.9695 -11.6074 -10.6324
-9.9468 -9.0493 -7.7860 -6.9376 -6.6120
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4811 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1011 -40.8935 -40.8450 -18.2968 -18.0137 -11.4902 -10.5109
-9.8969 -8.9891 -7.7410 -7.0110 -6.7277
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
k = 0.0000 0.6255 0.0000 ( 4834 PWs) bands (ev):
-66.7920 -41.1185 -40.8899 -40.8491 -18.1807 -17.9695 -11.6074 -10.6324
-9.9468 -9.0493 -7.7860 -6.9376 -6.6120
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 4812 PWs) bands (ev):
-66.7914 -41.1244 -40.8887 -40.8505 -18.1400 -17.9542 -11.6488 -10.6740
-9.9666 -9.0696 -7.8008 -6.9132 -6.5650
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
k = 0.0000-0.4330 0.0000 ( 4828 PWs) bands (ev):
-66.7967 -41.0734 -40.8993 -40.8385 -18.4730 -18.0819 -11.3164 -10.3188
-9.8428 -8.8903 -7.6640 -7.1326 -6.8466
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8364 -40.7850 -19.6771 -18.5704 -11.1727 -9.1177
-8.6010 -8.2249 -7.9652 -6.9157 -6.1380
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
k = 0.0833 0.2887 0.0000 ( 4827 PWs) bands (ev):
-66.8081 -40.9542 -40.9223 -40.8185 -19.1028 -18.3327 -10.8357 -9.7339
-9.4555 -8.7065 -7.7751 -7.0742 -6.6652
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9114 -40.8062 -19.3220 -18.4231 -10.8885 -9.5898
-9.1391 -8.5003 -7.9193 -6.9477 -6.4788
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
k = 0.0833 0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.7995 -41.0361 -40.9049 -40.8421 -18.6408 -18.1444 -11.0722 -10.0979
-9.7685 -8.9553 -7.6133 -7.4075 -6.7690
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9967 -40.9133 -40.8307 -18.8709 -18.2376 -10.9106 -9.7849
-9.7711 -8.8547 -7.6741 -7.2376 -6.7753
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
k = 0.0833 0.4811 0.0000 ( 4821 PWs) bands (ev):
-66.7932 -41.0953 -40.8922 -40.8594 -18.2594 -17.9928 -11.4075 -10.5767
-9.8547 -9.0572 -7.6823 -7.4824 -6.5495
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5611 -7.5523 -6.6764
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
k = 0.0833 0.5774 0.0000 ( 4836 PWs) bands (ev):
-66.7908 -41.1169 -40.8875 -40.8657 -18.1074 -17.9339 -11.5480 -10.7525
-9.9327 -9.0816 -7.7862 -7.4086 -6.3947
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9490 -11.5114 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k = 0.0833 0.6736 0.0000 ( 4821 PWs) bands (ev):
-66.7932 -41.0954 -40.8922 -40.8594 -18.2593 -17.9929 -11.4074 -10.5762
-9.8548 -9.0580 -7.6817 -7.4816 -6.5503
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9761 -40.9157 -40.8369 -18.9358 -18.2620 -10.8074 -9.7362
-9.5651 -9.0861 -7.8883 -6.9867 -6.7169
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
k = 0.1667 0.4330 0.0000 ( 4797 PWs) bands (ev):
-66.7939 -41.0613 -40.8937 -40.8855 -18.3157 -18.0032 -11.1036 -10.5450
-9.6596 -9.1611 -8.2446 -7.4713 -6.5679
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0369 -40.9002 -40.8709 -18.5083 -18.0834 -10.9942 -10.2504
-9.6428 -9.1898 -8.1500 -7.2838 -6.6762
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
k = 0.1667 0.5292 0.0000 ( 4816 PWs) bands (ev):
-66.7899 -41.0914 -40.9040 -40.8856 -18.0588 -17.8967 -11.2422 -10.9103
-9.8180 -9.0629 -8.2780 -7.7691 -6.3061
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1603 -17.9387 -11.1892 -10.7697
-9.7369 -9.1110 -8.2767 -7.6438 -6.4299
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
k = 0.1667 0.6255 0.0000 ( 4816 PWs) bands (ev):
-66.7899 -41.0915 -40.9040 -40.8856 -18.0587 -17.8968 -11.2421 -10.9099
-9.8182 -9.0634 -8.2776 -7.7687 -6.3063
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.5774 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0954 -40.9065 -40.8845 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0427 -8.2755 -7.8156 -6.2550
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
k = 0.1667 0.7217 0.0000 ( 4797 PWs) bands (ev):
-66.7939 -41.0614 -40.8937 -40.8854 -18.3156 -18.0035 -11.1034 -10.5439
-9.6598 -9.1623 -8.2440 -7.4706 -6.5685
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0588 -40.9185 -40.8887 -18.1670 -17.9335 -10.9941 -10.7983
-9.5241 -9.1371 -8.8168 -7.5706 -6.4515
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
k = 0.2500 0.5774 0.0000 ( 4804 PWs) bands (ev):
-66.7877 -41.0631 -40.9596 -40.8813 -17.9274 -17.8253 -11.1801 -10.8318
-9.7957 -9.1381 -8.9030 -7.9578 -6.0831
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0632 -40.9541 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9456 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.6736 0.0000 ( 4790 PWs) bands (ev):
-66.7894 -41.0627 -40.9393 -40.8847 -18.0386 -17.8762 -11.0037 -10.9392
-9.5811 -9.0414 -9.0406 -7.7488 -6.2913
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.0000 ( 4788 PWs) bands (ev):
-66.7869 -41.0365 -40.9958 -40.8797 -17.8801 -17.7988 -11.2785 -10.4788
-9.9593 -9.4718 -8.7890 -8.0835 -5.9566
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
k = 0.3333 0.7217 0.0000 ( 4807 PWs) bands (ev):
-66.7896 -41.0749 -40.9248 -40.8850 -18.0450 -17.8838 -11.0612 -10.9701
-9.7134 -9.0487 -8.7104 -7.7580 -6.2951
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.0962 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1783 -7.5900 -7.1022 -5.9948
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
k = 0.0000 0.0481 0.0000 ( 4829 PWs) bands (ev):
-66.8266 -40.9592 -40.7739 -40.7691 -19.9455 -18.6819 -11.4669 -8.5827
-8.4958 -7.8833 -7.4714 -7.2774 -5.9540
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7923 -40.7732 -19.8703 -18.6508 -11.3806 -8.7491
-8.4177 -8.1800 -7.5868 -7.1036 -5.9950
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
k =-0.0833 0.1925 0.0000 ( 4843 PWs) bands (ev):
-66.8168 -40.9396 -40.8713 -40.7947 -19.5165 -18.5039 -11.0226 -9.3634
-8.8566 -8.2392 -8.0787 -6.8897 -6.2882
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1783 -7.5899 -7.1023 -5.9948
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
k = 0.0833 0.1925 0.0000 ( 4843 PWs) bands (ev):
-66.8168 -40.9396 -40.8712 -40.7948 -19.5166 -18.5038 -11.0227 -9.3641
-8.8552 -8.2411 -8.0782 -6.8897 -6.2873
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1783 -7.5899 -7.1023 -5.9948
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
k =-0.0833 0.0962 0.0000 ( 4845 PWs) bands (ev):
-66.8231 -40.9522 -40.8096 -40.7775 -19.7966 -18.6202 -11.2987 -8.8992
-8.3716 -8.3424 -7.7253 -7.0077 -6.0438
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9556 -40.7923 -40.7732 -19.8703 -18.6508 -11.3806 -8.7491
-8.4177 -8.1800 -7.5868 -7.1036 -5.9950
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
k = 0.0833 0.0962 0.0000 ( 4845 PWs) bands (ev):
-66.8231 -40.9522 -40.8095 -40.7776 -19.7967 -18.6201 -11.2987 -8.9001
-8.3695 -8.3415 -7.7287 -7.0067 -6.0434
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.1925 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8587 -40.7885 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1226 -7.9697 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.0481 0.0000 ( 4829 PWs) bands (ev):
-66.8266 -40.9592 -40.7739 -40.7691 -19.9455 -18.6819 -11.4669 -8.5827
-8.4958 -7.8833 -7.4714 -7.2774 -5.9540
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8589 -40.7884 -19.5845 -18.5324 -11.0878 -9.2718
-8.8181 -8.1233 -7.9671 -7.0170 -6.2285
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
k =-0.1667 0.2406 0.0000 ( 4845 PWs) bands (ev):
-66.8089 -40.9434 -40.9237 -40.8203 -19.1399 -18.3477 -10.8109 -9.7061
-9.3098 -8.8484 -7.8605 -6.9304 -6.6234
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8587 -40.7885 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1226 -7.9696 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.1667 0.2406 0.0000 ( 4845 PWs) bands (ev):
-66.8089 -40.9433 -40.9238 -40.8205 -19.1401 -18.3473 -10.8110 -9.7071
-9.3090 -8.8496 -7.8602 -6.9309 -6.6217
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8587 -40.7885 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1226 -7.9696 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.1667 0.0481 0.0000 ( 4853 PWs) bands (ev):
-66.8198 -40.9457 -40.8425 -40.7855 -19.6537 -18.5609 -11.1507 -9.1585
-8.6706 -8.1981 -7.9386 -6.9573 -6.1612
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8589 -40.7884 -19.5845 -18.5324 -11.0878 -9.2718
-8.8181 -8.1233 -7.9671 -7.0170 -6.2285
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
k = 0.1667 0.0481 0.0000 ( 4853 PWs) bands (ev):
-66.8198 -40.9457 -40.8425 -40.7855 -19.6537 -18.5609 -11.1508 -9.1589
-8.6693 -8.1977 -7.9403 -6.9572 -6.1608
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.2887 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9485 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7230
-9.4672 -8.3962 -7.7103 -7.2597 -6.6509
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
k = 0.0000-0.1443 0.0000 ( 4854 PWs) bands (ev):
-66.8220 -40.9500 -40.8212 -40.7799 -19.7484 -18.6001 -11.2475 -8.9936
-8.4933 -8.2901 -7.7641 -7.0082 -6.0807
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9487 -40.9247 -40.8092 -19.1619 -18.3586 -10.8742 -9.7224
-9.4683 -8.3941 -7.7106 -7.2596 -6.6525
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
k =-0.2500 0.2887 0.0000 ( 4822 PWs) bands (ev):
-66.8004 -41.0188 -40.9067 -40.8488 -18.6931 -18.1633 -10.9538 -9.9873
-9.7212 -9.0791 -7.8603 -7.2276 -6.7439
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9485 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7230
-9.4672 -8.3961 -7.7103 -7.2597 -6.6510
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
k = 0.2500 0.2887 0.0000 ( 4822 PWs) bands (ev):
-66.8004 -41.0187 -40.9067 -40.8490 -18.6934 -18.1628 -10.9539 -9.9881
-9.7221 -9.0791 -7.8601 -7.2279 -6.7424
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9485 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7230
-9.4672 -8.3961 -7.7103 -7.2597 -6.6510
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
k =-0.2500 0.0000 0.0000 ( 4839 PWs) bands (ev):
-66.8130 -40.9321 -40.9057 -40.8066 -19.3426 -18.4317 -10.8918 -9.5643
-9.0555 -8.5750 -7.9552 -6.8715 -6.4545
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8093 -40.9487 -40.9247 -40.8092 -19.1619 -18.3586 -10.8742 -9.7224
-9.4683 -8.3941 -7.7106 -7.2596 -6.6525
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
k = 0.2500-0.0000 0.0000 ( 4839 PWs) bands (ev):
-66.8130 -40.9321 -40.9057 -40.8066 -19.3426 -18.4317 -10.8918 -9.5643
-9.0555 -8.5750 -7.9552 -6.8715 -6.4545
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9067 -40.8300 -18.6891 -18.1671 -11.1173 -10.0699
-9.8121 -8.7556 -7.5543 -7.2976 -6.8935
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
k = 0.0000-0.2406 0.0000 ( 4840 PWs) bands (ev):
-66.8140 -40.9339 -40.9022 -40.7986 -19.3860 -18.4502 -10.9413 -9.5363
-9.1427 -8.1858 -7.9248 -7.1136 -6.4310
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0372 -40.9067 -40.8299 -18.6887 -18.1677 -11.1173 -10.0700
-9.8112 -8.7538 -7.5549 -7.2976 -6.8954
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
k =-0.3333 0.3368 0.0000 ( 4800 PWs) bands (ev):
-66.7936 -41.0783 -40.8931 -40.8718 -18.2915 -18.0001 -11.2513 -10.5581
-9.7672 -9.1052 -7.8778 -7.5774 -6.5511
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9067 -40.8300 -18.6891 -18.1671 -11.1173 -10.0699
-9.8121 -8.7555 -7.5543 -7.2976 -6.8936
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
k = 0.3333 0.3368 0.0000 ( 4800 PWs) bands (ev):
-66.7936 -41.0781 -40.8931 -40.8720 -18.2920 -17.9993 -11.2511 -10.5593
-9.7680 -9.1055 -7.8778 -7.5770 -6.5502
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9067 -40.8300 -18.6891 -18.1671 -11.1173 -10.0699
-9.8121 -8.7555 -7.5543 -7.2976 -6.8936
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
k =-0.3333-0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8046 -40.9819 -40.9151 -40.8348 -18.9192 -18.2562 -10.8352 -9.7459
-9.6397 -9.0052 -7.8302 -7.0579 -6.7332
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0372 -40.9067 -40.8299 -18.6887 -18.1677 -11.1173 -10.0700
-9.8112 -8.7538 -7.5549 -7.2976 -6.8954
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
k = 0.3333-0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8046 -40.9820 -40.9151 -40.8348 -18.9191 -18.2563 -10.8352 -9.7456
-9.6404 -9.0040 -7.8306 -7.0580 -6.7335
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.4811 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1011 -40.8935 -40.8450 -18.2968 -18.0137 -11.4902 -10.5109
-9.8969 -8.9891 -7.7410 -7.0110 -6.7277
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
k = 0.0000-0.3368 0.0000 ( 4840 PWs) bands (ev):
-66.8047 -40.9945 -40.9154 -40.8200 -18.9248 -18.2617 -10.9446 -9.7962
-9.7807 -8.5889 -7.4954 -7.4154 -6.8239
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167 0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1013 -40.8935 -40.8449 -18.2963 -18.0146 -11.4906 -10.5102
-9.8960 -8.9876 -7.7422 -7.0106 -6.7294
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
k =-0.4167 0.3849 0.0000 ( 4832 PWs) bands (ev):
-66.7903 -41.1067 -40.8864 -40.8830 -18.0790 -17.9152 -11.4184 -10.8316
-9.8875 -9.0758 -7.8258 -7.7803 -6.3350
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167 0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1011 -40.8935 -40.8450 -18.2968 -18.0138 -11.4903 -10.5109
-9.8969 -8.9891 -7.7410 -7.0109 -6.7277
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
k = 0.4167 0.3849 0.0000 ( 4832 PWs) bands (ev):
-66.7903 -41.1065 -40.8865 -40.8831 -18.0795 -17.9144 -11.4179 -10.8326
-9.8883 -9.0768 -7.8258 -7.7790 -6.3344
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167-0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1011 -40.8935 -40.8450 -18.2968 -18.0138 -11.4903 -10.5109
-9.8969 -8.9891 -7.7410 -7.0109 -6.7277
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
k =-0.4167-0.0962 0.0000 ( 4795 PWs) bands (ev):
-66.7966 -41.0515 -40.8992 -40.8616 -18.4781 -18.0750 -11.1073 -10.3020
-9.7187 -9.1082 -7.8873 -7.4087 -6.6711
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167-0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7938 -41.1013 -40.8935 -40.8449 -18.2963 -18.0146 -11.4906 -10.5102
-9.8960 -8.9876 -7.7422 -7.0106 -6.7294
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
k = 0.4167-0.0962 0.0000 ( 4795 PWs) bands (ev):
-66.7966 -41.0516 -40.8992 -40.8615 -18.4778 -18.0754 -11.1074 -10.3020
-9.7178 -9.1069 -7.8882 -7.4094 -6.6713
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.2887 0.0000 ( 4812 PWs) bands (ev):
-66.7914 -41.1246 -40.8887 -40.8504 -18.1393 -17.9551 -11.6493 -10.6730
-9.9656 -9.0681 -7.8023 -6.9127 -6.5665
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
k = 0.5000-0.1443 0.0000 ( 4824 PWs) bands (ev):
-66.7914 -41.0970 -40.8887 -40.8792 -18.1531 -17.9446 -11.3600 -10.7384
-9.8387 -9.0896 -7.8474 -7.7080 -6.4219
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.2887 0.0000 ( 4812 PWs) bands (ev):
-66.7914 -41.1244 -40.8887 -40.8505 -18.1400 -17.9542 -11.6488 -10.6740
-9.9666 -9.0695 -7.8008 -6.9132 -6.5650
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
k =-0.5000-0.1443 0.0000 ( 4824 PWs) bands (ev):
-66.7914 -41.0969 -40.8887 -40.8792 -18.1535 -17.9440 -11.3596 -10.7391
-9.8397 -9.0909 -7.8470 -7.7066 -6.4215
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8364 -40.7850 -19.6771 -18.5704 -11.1727 -9.1177
-8.6010 -8.2249 -7.9652 -6.9157 -6.1380
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
k =-0.0833 0.0000 0.0000 ( 4829 PWs) bands (ev):
-66.8254 -40.9568 -40.7861 -40.7719 -19.8952 -18.6611 -11.4088 -8.6952
-8.4438 -8.0947 -7.5584 -7.1375 -5.9803
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8365 -40.7849 -19.6770 -18.5705 -11.1726 -9.1169
-8.6029 -8.2256 -7.9625 -6.9162 -6.1387
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
k =-0.0833 0.2887 0.0000 ( 4827 PWs) bands (ev):
-66.8081 -40.9543 -40.9223 -40.8184 -19.1027 -18.3329 -10.8356 -9.7334
-9.4552 -8.7068 -7.7750 -7.0737 -6.6664
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8365 -40.7849 -19.6770 -18.5705 -11.1726 -9.1169
-8.6029 -8.2256 -7.9625 -6.9162 -6.1387
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
k = 0.0833-0.0000 0.0000 ( 4829 PWs) bands (ev):
-66.8254 -40.9568 -40.7861 -40.7719 -19.8952 -18.6611 -11.4088 -8.6952
-8.4438 -8.0947 -7.5584 -7.1375 -5.9803
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0000 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8365 -40.7849 -19.6770 -18.5705 -11.1726 -9.1169
-8.6030 -8.2256 -7.9624 -6.9162 -6.1387
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
k = 0.1667 0.1443 0.0000 ( 4843 PWs) bands (ev):
-66.8158 -40.9377 -40.8825 -40.7953 -19.4725 -18.4857 -10.9936 -9.4288
-8.9805 -8.1699 -8.0205 -7.0019 -6.3375
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.0000 0.0000 ( 4849 PWs) bands (ev):
-66.8203 -40.9467 -40.8365 -40.7849 -19.6770 -18.5705 -11.1726 -9.1169
-8.6030 -8.2256 -7.9624 -6.9162 -6.1387
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
k =-0.1667 0.1443 0.0000 ( 4843 PWs) bands (ev):
-66.8158 -40.9376 -40.8827 -40.7952 -19.4723 -18.4859 -10.9934 -9.4280
-8.9823 -8.1674 -8.0211 -7.0018 -6.3387
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9114 -40.8062 -19.3220 -18.4231 -10.8885 -9.5898
-9.1391 -8.5003 -7.9193 -6.9477 -6.4788
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
k =-0.0833-0.0962 0.0000 ( 4845 PWs) bands (ev):
-66.8231 -40.9522 -40.8095 -40.7776 -19.7967 -18.6201 -11.2987 -8.9001
-8.3695 -8.3415 -7.7287 -7.0067 -6.0434
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9115 -40.8061 -19.3220 -18.4233 -10.8884 -9.5892
-9.1396 -8.4995 -7.9196 -6.9474 -6.4799
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
k =-0.0833 0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.7995 -41.0361 -40.9049 -40.8421 -18.6407 -18.1445 -11.0721 -10.0971
-9.7685 -8.9563 -7.6124 -7.4068 -6.7703
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9115 -40.8061 -19.3220 -18.4233 -10.8884 -9.5892
-9.1396 -8.4995 -7.9196 -6.9474 -6.4799
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
k = 0.0833-0.0962 0.0000 ( 4845 PWs) bands (ev):
-66.8231 -40.9522 -40.8096 -40.7775 -19.7966 -18.6202 -11.2987 -8.8992
-8.3716 -8.3424 -7.7253 -7.0077 -6.0438
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9116 -40.8061 -19.3219 -18.4234 -10.8882 -9.5889
-9.1407 -8.4981 -7.9199 -6.9473 -6.4804
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
k =-0.1667 0.3368 0.0000 ( 4822 PWs) bands (ev):
-66.8008 -41.0081 -40.9077 -40.8542 -18.7203 -18.1724 -10.8823 -9.9071
-9.6892 -9.1777 -8.0069 -7.1115 -6.7335
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9115 -40.8061 -19.3219 -18.4233 -10.8884 -9.5892
-9.1396 -8.4995 -7.9196 -6.9474 -6.4799
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
k = 0.2500 0.1925 0.0000 ( 4828 PWs) bands (ev):
-66.8067 -40.9727 -40.9194 -40.8173 -19.0299 -18.3038 -10.8822 -9.7706
-9.6233 -8.5837 -7.6336 -7.2768 -6.7423
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9115 -40.8061 -19.3219 -18.4233 -10.8884 -9.5892
-9.1396 -8.4995 -7.9196 -6.9474 -6.4799
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
k =-0.2500 0.0962 0.0000 ( 4837 PWs) bands (ev):
-66.8113 -40.9287 -40.9271 -40.8060 -19.2608 -18.3988 -10.8800 -9.6512
-9.3028 -8.3870 -7.8263 -7.1208 -6.5524
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9116 -40.8061 -19.3219 -18.4234 -10.8882 -9.5889
-9.1407 -8.4981 -7.9199 -6.9473 -6.4804
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
k = 0.1667-0.0481 0.0000 ( 4853 PWs) bands (ev):
-66.8198 -40.9457 -40.8425 -40.7855 -19.6537 -18.5609 -11.1507 -9.1585
-8.6706 -8.1981 -7.9386 -6.9573 -6.1612
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9114 -40.8062 -19.3220 -18.4231 -10.8885 -9.5898
-9.1391 -8.5002 -7.9193 -6.9477 -6.4789
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
k =-0.1667-0.0481 0.0000 ( 4853 PWs) bands (ev):
-66.8198 -40.9457 -40.8425 -40.7855 -19.6537 -18.5609 -11.1508 -9.1589
-8.6693 -8.1977 -7.9403 -6.9572 -6.1608
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9116 -40.8061 -19.3219 -18.4234 -10.8882 -9.5889
-9.1407 -8.4981 -7.9199 -6.9473 -6.4805
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
k = 0.2500 0.0962 0.0000 ( 4837 PWs) bands (ev):
-66.8113 -40.9287 -40.9270 -40.8061 -19.2609 -18.3985 -10.8802 -9.6516
-9.3015 -8.3890 -7.8259 -7.1209 -6.5514
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9116 -40.8061 -19.3219 -18.4234 -10.8882 -9.5889
-9.1407 -8.4981 -7.9199 -6.9473 -6.4805
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
k =-0.2500 0.1925 0.0000 ( 4828 PWs) bands (ev):
-66.8067 -40.9728 -40.9194 -40.8172 -19.0296 -18.3043 -10.8820 -9.7699
-9.6240 -8.5821 -7.6338 -7.2766 -6.7442
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8126 -40.9312 -40.9114 -40.8062 -19.3220 -18.4231 -10.8885 -9.5898
-9.1391 -8.5002 -7.9193 -6.9477 -6.4789
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
k = 0.1667 0.3368 0.0000 ( 4822 PWs) bands (ev):
-66.8008 -41.0079 -40.9077 -40.8543 -18.7205 -18.1720 -10.8825 -9.9085
-9.6899 -9.1765 -8.0069 -7.1122 -6.7322
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9967 -40.9133 -40.8307 -18.8709 -18.2376 -10.9106 -9.7849
-9.7711 -8.8547 -7.6741 -7.2376 -6.7753
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
k =-0.0833-0.1925 0.0000 ( 4843 PWs) bands (ev):
-66.8168 -40.9396 -40.8712 -40.7948 -19.5166 -18.5038 -11.0227 -9.3641
-8.8552 -8.2411 -8.0782 -6.8897 -6.2873
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8307 -18.8708 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6735 -7.2369 -6.7766
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
k =-0.0833 0.4811 0.0000 ( 4821 PWs) bands (ev):
-66.7932 -41.0954 -40.8922 -40.8594 -18.2593 -17.9929 -11.4074 -10.5762
-9.8548 -9.0580 -7.6817 -7.4816 -6.5503
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8307 -18.8708 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6735 -7.2369 -6.7766
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
k = 0.0833-0.1925 0.0000 ( 4843 PWs) bands (ev):
-66.8168 -40.9396 -40.8713 -40.7947 -19.5165 -18.5039 -11.0226 -9.3634
-8.8566 -8.2392 -8.0787 -6.8897 -6.2882
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8306 -18.8705 -18.2381 -10.9105 -9.7850
-9.7702 -8.8538 -7.6743 -7.2373 -6.7772
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
k =-0.2500 0.3849 0.0000 ( 4814 PWs) bands (ev):
-66.7940 -41.0505 -40.8947 -40.8940 -18.3279 -18.0054 -11.0120 -10.5349
-9.5631 -9.1981 -8.4897 -7.4047 -6.5832
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8307 -18.8707 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6735 -7.2369 -6.7767
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
k = 0.3333 0.2406 0.0000 ( 4820 PWs) bands (ev):
-66.7982 -41.0555 -40.9024 -40.8378 -18.5658 -18.1172 -11.2031 -10.2093
-9.8119 -8.8768 -7.5739 -7.3330 -6.8178
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8307 -18.8707 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6735 -7.2369 -6.7767
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
k =-0.3333 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8046 -40.9820 -40.9151 -40.8348 -18.9191 -18.2563 -10.8352 -9.7456
-9.6404 -9.0040 -7.8306 -7.0580 -6.7335
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8306 -18.8705 -18.2381 -10.9105 -9.7850
-9.7702 -8.8538 -7.6743 -7.2373 -6.7772
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
k = 0.2500-0.0962 0.0000 ( 4837 PWs) bands (ev):
-66.8113 -40.9287 -40.9271 -40.8060 -19.2608 -18.3988 -10.8800 -9.6512
-9.3028 -8.3870 -7.8263 -7.1208 -6.5524
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9967 -40.9133 -40.8307 -18.8708 -18.2376 -10.9106 -9.7849
-9.7711 -8.8546 -7.6741 -7.2376 -6.7753
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
k =-0.2500-0.0962 0.0000 ( 4837 PWs) bands (ev):
-66.8113 -40.9287 -40.9270 -40.8061 -19.2609 -18.3985 -10.8802 -9.6516
-9.3015 -8.3890 -7.8259 -7.1209 -6.5514
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8306 -18.8705 -18.2381 -10.9105 -9.7849
-9.7702 -8.8538 -7.6742 -7.2372 -6.7773
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
k = 0.3333 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8046 -40.9819 -40.9151 -40.8348 -18.9192 -18.2562 -10.8352 -9.7459
-9.6397 -9.0052 -7.8302 -7.0579 -6.7332
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8306 -18.8705 -18.2381 -10.9105 -9.7849
-9.7702 -8.8538 -7.6742 -7.2372 -6.7773
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
k =-0.3333 0.2406 0.0000 ( 4820 PWs) bands (ev):
-66.7982 -41.0557 -40.9024 -40.8377 -18.5654 -18.1179 -11.2031 -10.2089
-9.8110 -8.8756 -7.5744 -7.3328 -6.8197
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9967 -40.9133 -40.8307 -18.8708 -18.2376 -10.9106 -9.7849
-9.7711 -8.8546 -7.6741 -7.2376 -6.7753
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
k = 0.2500 0.3849 0.0000 ( 4814 PWs) bands (ev):
-66.7941 -41.0504 -40.8948 -40.8940 -18.3282 -18.0049 -11.0120 -10.5362
-9.5636 -9.1974 -8.4898 -7.4049 -6.5826
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5611 -7.5523 -6.6764
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
k =-0.0833-0.2887 0.0000 ( 4827 PWs) bands (ev):
-66.8081 -40.9542 -40.9223 -40.8185 -19.1028 -18.3327 -10.8357 -9.7339
-9.4555 -8.7065 -7.7751 -7.0742 -6.6652
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5604 -7.5513 -6.6775
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
k =-0.0833 0.5774 0.0000 ( 4836 PWs) bands (ev):
-66.7908 -41.1169 -40.8875 -40.8657 -18.1074 -17.9339 -11.5480 -10.7525
-9.9327 -9.0816 -7.7862 -7.4086 -6.3947
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5604 -7.5513 -6.6775
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
k = 0.0833-0.2887 0.0000 ( 4827 PWs) bands (ev):
-66.8081 -40.9543 -40.9223 -40.8184 -19.1027 -18.3329 -10.8356 -9.7334
-9.4552 -8.7068 -7.7750 -7.0737 -6.6664
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0698 -40.8977 -40.8518 -18.4300 -18.0609 -11.2524 -10.3676
-9.7949 -9.0190 -7.5615 -7.5523 -6.6778
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
k =-0.3333 0.4330 0.0000 ( 4807 PWs) bands (ev):
-66.7896 -41.0749 -40.9248 -40.8850 -18.0450 -17.8838 -11.0612 -10.9701
-9.7134 -9.0487 -8.7104 -7.7580 -6.2951
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167 0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5605 -7.5513 -6.6775
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
k = 0.4167 0.2887 0.0000 ( 4834 PWs) bands (ev):
-66.7926 -41.1095 -40.8911 -40.8512 -18.2210 -17.9830 -11.5345 -10.5991
-9.9143 -9.0381 -7.7547 -7.1293 -6.5848
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167-0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5605 -7.5513 -6.6775
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
k =-0.4167 0.0000 0.0000 ( 4802 PWs) bands (ev):
-66.7973 -41.0313 -40.9005 -40.8748 -18.5183 -18.0868 -10.9509 -10.2277
-9.6072 -9.2251 -8.2532 -7.2344 -6.6810
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0698 -40.8977 -40.8518 -18.4300 -18.0609 -11.2524 -10.3676
-9.7949 -9.0190 -7.5615 -7.5523 -6.6778
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
k = 0.3333-0.1443 0.0000 ( 4831 PWs) bands (ev):
-66.8022 -41.0166 -40.9104 -40.8280 -18.7924 -18.2083 -11.0125 -9.9320
-9.7957 -8.7456 -7.4664 -7.4351 -6.8442
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5611 -7.5523 -6.6764
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
k =-0.3333-0.1443 0.0000 ( 4831 PWs) bands (ev):
-66.8022 -41.0165 -40.9104 -40.8281 -18.7927 -18.2078 -11.0126 -9.9315
-9.7965 -8.7474 -7.4658 -7.4346 -6.8431
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167-0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0698 -40.8977 -40.8518 -18.4300 -18.0610 -11.2524 -10.3676
-9.7949 -9.0190 -7.5615 -7.5523 -6.6779
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
k = 0.4167-0.0000 0.0000 ( 4802 PWs) bands (ev):
-66.7973 -41.0313 -40.9005 -40.8748 -18.5183 -18.0868 -10.9509 -10.2277
-9.6072 -9.2251 -8.2532 -7.2344 -6.6810
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167 0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0698 -40.8977 -40.8518 -18.4300 -18.0610 -11.2524 -10.3676
-9.7949 -9.0190 -7.5615 -7.5523 -6.6779
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
k =-0.4167 0.2887 0.0000 ( 4834 PWs) bands (ev):
-66.7926 -41.1097 -40.8911 -40.8511 -18.2205 -17.9838 -11.5349 -10.5981
-9.9134 -9.0369 -7.7559 -7.1290 -6.5863
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7959 -41.0697 -40.8977 -40.8519 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5611 -7.5523 -6.6764
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
k = 0.3333 0.4330 0.0000 ( 4807 PWs) bands (ev):
-66.7896 -41.0748 -40.9249 -40.8850 -18.0454 -17.8832 -11.0610 -10.9712
-9.7137 -9.0489 -8.7106 -7.7574 -6.2948
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833-0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9490 -11.5114 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k =-0.0833-0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.7995 -41.0361 -40.9049 -40.8421 -18.6408 -18.1444 -11.0722 -10.0979
-9.7685 -8.9553 -7.6133 -7.4075 -6.7690
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0833 0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0763 -7.7594 -7.4279 -6.4395
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
k =-0.0833 0.6736 0.0000 ( 4821 PWs) bands (ev):
-66.7932 -41.0953 -40.8922 -40.8594 -18.2594 -17.9928 -11.4075 -10.5767
-9.8547 -9.0572 -7.6823 -7.4824 -6.5495
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0833-0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0763 -7.7594 -7.4279 -6.4395
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
k = 0.0833-0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.7995 -41.0361 -40.9049 -40.8421 -18.6407 -18.1445 -11.0721 -10.0971
-9.7685 -8.9563 -7.6124 -7.4068 -6.7703
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167 0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1116 -40.8887 -40.8640 -18.1462 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7609 -7.4282 -6.4401
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
k =-0.4167 0.4811 0.0000 ( 4802 PWs) bands (ev):
-66.7886 -41.0798 -40.9316 -40.8831 -17.9813 -17.8563 -11.0636 -11.0596
-9.7985 -8.9903 -8.7281 -7.8611 -6.1912
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0763 -7.7594 -7.4279 -6.4395
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
k = 0.5000 0.3368 0.0000 ( 4838 PWs) bands (ev):
-66.7914 -41.1211 -40.8887 -40.8540 -18.1418 -17.9528 -11.6132 -10.6832
-9.9525 -9.0705 -7.7909 -7.0803 -6.5020
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0763 -7.7594 -7.4279 -6.4395
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
k =-0.5000-0.0481 0.0000 ( 4809 PWs) bands (ev):
-66.7914 -41.0651 -40.9120 -40.8887 -18.1650 -17.9352 -11.0491 -10.7898
-9.6070 -9.1306 -8.6449 -7.5907 -6.4451
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167-0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1116 -40.8887 -40.8640 -18.1462 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7609 -7.4282 -6.4401
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
k = 0.4167-0.1925 0.0000 ( 4825 PWs) bands (ev):
-66.7949 -41.0874 -40.8958 -40.8455 -18.3679 -18.0406 -11.3900 -10.4363
-9.8560 -8.9726 -7.6828 -7.2189 -6.7117
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167-0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9490 -11.5115 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k =-0.4167-0.1925 0.0000 ( 4825 PWs) bands (ev):
-66.7949 -41.0872 -40.8958 -40.8456 -18.3684 -18.0399 -11.3897 -10.4367
-9.8570 -8.9743 -7.6816 -7.2182 -6.7110
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1116 -40.8887 -40.8640 -18.1462 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7609 -7.4282 -6.4401
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
k = 0.5000-0.0481 0.0000 ( 4809 PWs) bands (ev):
-66.7914 -41.0652 -40.9120 -40.8887 -18.1649 -17.9355 -11.0493 -10.7895
-9.6063 -9.1300 -8.6454 -7.5913 -6.4452
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1116 -40.8887 -40.8640 -18.1462 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7609 -7.4282 -6.4401
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
k =-0.5000 0.3368 0.0000 ( 4838 PWs) bands (ev):
-66.7914 -41.1212 -40.8887 -40.8539 -18.1412 -17.9537 -11.6137 -10.6822
-9.9516 -9.0690 -7.7924 -7.0802 -6.5029
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167 0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7914 -41.1114 -40.8887 -40.8641 -18.1468 -17.9490 -11.5115 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k = 0.4167 0.4811 0.0000 ( 4802 PWs) bands (ev):
-66.7886 -41.0796 -40.9317 -40.8831 -17.9816 -17.8558 -11.0642 -11.0592
-9.7992 -8.9911 -8.7280 -7.8600 -6.1909
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9761 -40.9157 -40.8369 -18.9358 -18.2620 -10.8074 -9.7362
-9.5651 -9.0861 -7.8883 -6.9867 -6.7169
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
k =-0.1667-0.1443 0.0000 ( 4843 PWs) bands (ev):
-66.8158 -40.9377 -40.8825 -40.7953 -19.4725 -18.4857 -10.9936 -9.4288
-8.9805 -8.1699 -8.0205 -7.0019 -6.3375
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9762 -40.9157 -40.8368 -18.9356 -18.2624 -10.8073 -9.7353
-9.5643 -9.0866 -7.8885 -6.9861 -6.7185
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
k =-0.1667 0.4330 0.0000 ( 4797 PWs) bands (ev):
-66.7939 -41.0614 -40.8937 -40.8854 -18.3156 -18.0035 -11.1034 -10.5439
-9.6598 -9.1623 -8.2440 -7.4706 -6.5685
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9762 -40.9157 -40.8368 -18.9356 -18.2624 -10.8073 -9.7353
-9.5643 -9.0866 -7.8885 -6.9861 -6.7185
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
k = 0.1667-0.1443 0.0000 ( 4843 PWs) bands (ev):
-66.8158 -40.9376 -40.8827 -40.7952 -19.4723 -18.4859 -10.9934 -9.4280
-8.9823 -8.1674 -8.0211 -7.0018 -6.3387
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9762 -40.9157 -40.8368 -18.9356 -18.2624 -10.8073 -9.7353
-9.5643 -9.0866 -7.8885 -6.9861 -6.7186
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
k = 0.3333 0.1443 0.0000 ( 4831 PWs) bands (ev):
-66.8022 -41.0165 -40.9104 -40.8281 -18.7927 -18.2078 -11.0126 -9.9315
-9.7965 -8.7474 -7.4658 -7.4346 -6.8431
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.0000 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9762 -40.9157 -40.8368 -18.9356 -18.2624 -10.8073 -9.7353
-9.5643 -9.0866 -7.8885 -6.9861 -6.7186
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
k =-0.3333 0.1443 0.0000 ( 4831 PWs) bands (ev):
-66.8022 -41.0166 -40.9104 -40.8280 -18.7924 -18.2083 -11.0125 -9.9320
-9.7957 -8.7456 -7.4664 -7.4351 -6.8442
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0369 -40.9002 -40.8709 -18.5083 -18.0834 -10.9942 -10.2504
-9.6428 -9.1898 -8.1500 -7.2838 -6.6762
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
k =-0.1667-0.2406 0.0000 ( 4845 PWs) bands (ev):
-66.8089 -40.9433 -40.9238 -40.8205 -19.1401 -18.3473 -10.8110 -9.7071
-9.3090 -8.8496 -7.8602 -6.9309 -6.6217
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0370 -40.9001 -40.8708 -18.5081 -18.0838 -10.9941 -10.2490
-9.6426 -9.1911 -8.1496 -7.2831 -6.6771
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
k =-0.1667 0.5292 0.0000 ( 4816 PWs) bands (ev):
-66.7899 -41.0915 -40.9040 -40.8856 -18.0587 -17.8968 -11.2421 -10.9099
-9.8182 -9.0634 -8.2776 -7.7687 -6.3063
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0370 -40.9001 -40.8708 -18.5081 -18.0838 -10.9941 -10.2490
-9.6426 -9.1911 -8.1496 -7.2831 -6.6771
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
k = 0.1667-0.2406 0.0000 ( 4845 PWs) bands (ev):
-66.8089 -40.9434 -40.9237 -40.8203 -19.1399 -18.3477 -10.8109 -9.7061
-9.3098 -8.8484 -7.8605 -6.9304 -6.6234
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0371 -40.9001 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1904 -8.1503 -7.2835 -6.6772
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
k =-0.2500 0.4811 0.0000 ( 4790 PWs) bands (ev):
-66.7894 -41.0627 -40.9393 -40.8847 -18.0386 -17.8762 -11.0037 -10.9392
-9.5811 -9.0414 -9.0406 -7.7488 -6.2913
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167 0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0370 -40.9001 -40.8708 -18.5081 -18.0838 -10.9941 -10.2490
-9.6426 -9.1912 -8.1496 -7.2831 -6.6771
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
k = 0.4167 0.1925 0.0000 ( 4825 PWs) bands (ev):
-66.7949 -41.0872 -40.8958 -40.8456 -18.3684 -18.0399 -11.3897 -10.4367
-9.8570 -8.9743 -7.6816 -7.2182 -6.7110
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167-0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0370 -40.9001 -40.8708 -18.5081 -18.0838 -10.9941 -10.2490
-9.6426 -9.1912 -8.1496 -7.2831 -6.6771
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
k =-0.4167 0.0962 0.0000 ( 4795 PWs) bands (ev):
-66.7966 -41.0516 -40.8992 -40.8615 -18.4778 -18.0754 -11.1074 -10.3020
-9.7178 -9.1069 -7.8882 -7.4094 -6.6713
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0371 -40.9001 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1904 -8.1503 -7.2835 -6.6772
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
k = 0.2500-0.1925 0.0000 ( 4828 PWs) bands (ev):
-66.8067 -40.9728 -40.9194 -40.8172 -19.0296 -18.3043 -10.8820 -9.7699
-9.6240 -8.5821 -7.6338 -7.2766 -6.7442
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0369 -40.9002 -40.8709 -18.5083 -18.0834 -10.9943 -10.2504
-9.6428 -9.1898 -8.1500 -7.2838 -6.6762
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
k =-0.2500-0.1925 0.0000 ( 4828 PWs) bands (ev):
-66.8067 -40.9727 -40.9194 -40.8173 -19.0299 -18.3038 -10.8822 -9.7706
-9.6233 -8.5837 -7.6336 -7.2768 -6.7423
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167-0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0371 -40.9001 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1904 -8.1502 -7.2835 -6.6772
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
k = 0.4167 0.0962 0.0000 ( 4795 PWs) bands (ev):
-66.7966 -41.0515 -40.8992 -40.8616 -18.4781 -18.0750 -11.1073 -10.3020
-9.7187 -9.1082 -7.8873 -7.4087 -6.6711
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167 0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0371 -40.9001 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1904 -8.1502 -7.2835 -6.6772
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
k =-0.4167 0.1925 0.0000 ( 4825 PWs) bands (ev):
-66.7949 -41.0874 -40.8958 -40.8455 -18.3679 -18.0406 -11.3900 -10.4363
-9.8560 -8.9726 -7.6828 -7.2189 -6.7117
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7971 -41.0369 -40.9002 -40.8709 -18.5083 -18.0834 -10.9943 -10.2504
-9.6428 -9.1898 -8.1500 -7.2838 -6.6762
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
k = 0.2500 0.4811 0.0000 ( 4790 PWs) bands (ev):
-66.7894 -41.0625 -40.9394 -40.8847 -18.0388 -17.8758 -11.0045 -10.9393
-9.5804 -9.0415 -9.0408 -7.7489 -6.2913
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1603 -17.9387 -11.1892 -10.7697
-9.7369 -9.1110 -8.2767 -7.6438 -6.4299
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
k =-0.1667-0.3368 0.0000 ( 4822 PWs) bands (ev):
-66.8008 -41.0079 -40.9077 -40.8543 -18.7205 -18.1720 -10.8825 -9.9085
-9.6899 -9.1765 -8.0069 -7.1122 -6.7322
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667 0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1602 -17.9389 -11.1891 -10.7689
-9.7372 -9.1120 -8.2761 -7.6433 -6.4302
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
k =-0.1667 0.6255 0.0000 ( 4816 PWs) bands (ev):
-66.7899 -41.0914 -40.9040 -40.8856 -18.0588 -17.8967 -11.2422 -10.9103
-9.8180 -9.0629 -8.2780 -7.7691 -6.3061
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1602 -17.9389 -11.1891 -10.7689
-9.7372 -9.1120 -8.2761 -7.6433 -6.4302
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
k = 0.1667-0.3368 0.0000 ( 4822 PWs) bands (ev):
-66.8008 -41.0081 -40.9077 -40.8542 -18.7203 -18.1724 -10.8823 -9.9071
-9.6892 -9.1777 -8.0069 -7.1115 -6.7335
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0800 -40.8967 -40.8887 -18.1599 -17.9394 -11.1894 -10.7685
-9.7362 -9.1109 -8.2766 -7.6444 -6.4305
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
k =-0.3333 0.5292 0.0000 ( 4802 PWs) bands (ev):
-66.7872 -41.0475 -40.9811 -40.8804 -17.8994 -17.8092 -11.2415 -10.6326
-9.8247 -9.4018 -8.8387 -8.0263 -6.0128
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1602 -17.9389 -11.1891 -10.7689
-9.7371 -9.1120 -8.2761 -7.6433 -6.4302
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
k = 0.5000 0.2406 0.0000 ( 4838 PWs) bands (ev):
-66.7914 -41.1211 -40.8887 -40.8540 -18.1418 -17.9528 -11.6132 -10.6832
-9.9525 -9.0705 -7.7909 -7.0803 -6.5020
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1602 -17.9389 -11.1891 -10.7689
-9.7371 -9.1120 -8.2761 -7.6433 -6.4302
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
k =-0.5000 0.0481 0.0000 ( 4809 PWs) bands (ev):
-66.7914 -41.0652 -40.9120 -40.8887 -18.1649 -17.9355 -11.0493 -10.7895
-9.6063 -9.1300 -8.6454 -7.5913 -6.4452
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0800 -40.8967 -40.8887 -18.1599 -17.9394 -11.1894 -10.7685
-9.7362 -9.1109 -8.2766 -7.6444 -6.4305
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
k = 0.3333-0.2406 0.0000 ( 4820 PWs) bands (ev):
-66.7982 -41.0557 -40.9024 -40.8377 -18.5654 -18.1179 -11.2031 -10.2089
-9.8110 -8.8756 -7.5744 -7.3328 -6.8197
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1603 -17.9387 -11.1892 -10.7697
-9.7368 -9.1110 -8.2767 -7.6439 -6.4299
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
k =-0.3333-0.2406 0.0000 ( 4820 PWs) bands (ev):
-66.7982 -41.0555 -40.9024 -40.8378 -18.5658 -18.1172 -11.2031 -10.2093
-9.8119 -8.8768 -7.5739 -7.3330 -6.8178
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0800 -40.8967 -40.8887 -18.1599 -17.9394 -11.1894 -10.7685
-9.7362 -9.1109 -8.2766 -7.6444 -6.4305
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
k = 0.5000 0.0481 0.0000 ( 4809 PWs) bands (ev):
-66.7914 -41.0651 -40.9120 -40.8887 -18.1650 -17.9352 -11.0491 -10.7898
-9.6070 -9.1306 -8.6449 -7.5907 -6.4451
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0800 -40.8967 -40.8887 -18.1599 -17.9394 -11.1894 -10.7685
-9.7362 -9.1109 -8.2766 -7.6444 -6.4305
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
k =-0.5000 0.2406 0.0000 ( 4838 PWs) bands (ev):
-66.7914 -41.1212 -40.8887 -40.8539 -18.1412 -17.9537 -11.6137 -10.6822
-9.9516 -9.0690 -7.7924 -7.0802 -6.5029
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7914 -41.0799 -40.8968 -40.8887 -18.1603 -17.9387 -11.1892 -10.7697
-9.7368 -9.1110 -8.2767 -7.6439 -6.4299
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
k = 0.3333 0.5292 0.0000 ( 4802 PWs) bands (ev):
-66.7872 -41.0473 -40.9812 -40.8804 -17.8995 -17.8089 -11.2419 -10.6325
-9.8244 -9.4023 -8.8389 -8.0259 -6.0128
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1667-0.5774 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0954 -40.9065 -40.8845 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0427 -8.2755 -7.8156 -6.2550
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
k =-0.1667-0.4330 0.0000 ( 4797 PWs) bands (ev):
-66.7939 -41.0613 -40.8937 -40.8855 -18.3157 -18.0032 -11.1036 -10.5450
-9.6596 -9.1611 -8.2446 -7.4713 -6.5679
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4167 0.4330 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0955 -40.9064 -40.8845 -18.0230 -17.8828 -11.2604 -10.9570
-9.8506 -9.0417 -8.2755 -7.8170 -6.2554
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
k =-0.4167 0.5774 0.0000 ( 4800 PWs) bands (ev):
-66.7880 -41.0554 -40.9641 -40.8818 -17.9473 -17.8325 -11.1596 -10.7828
-9.6461 -9.3263 -8.9277 -7.9116 -6.1280
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5833 0.1443 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0954 -40.9065 -40.8845 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0426 -8.2755 -7.8156 -6.2550
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
k = 0.5833 0.2887 0.0000 ( 4834 PWs) bands (ev):
-66.7926 -41.1095 -40.8911 -40.8512 -18.2210 -17.9830 -11.5345 -10.5991
-9.9143 -9.0381 -7.7547 -7.1293 -6.5848
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5833-0.1443 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0954 -40.9065 -40.8845 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0426 -8.2755 -7.8156 -6.2550
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
k =-0.5833 0.0000 0.0000 ( 4800 PWs) bands (ev):
-66.7880 -41.0554 -40.9641 -40.8818 -17.9473 -17.8325 -11.1596 -10.7828
-9.6461 -9.3263 -8.9277 -7.9116 -6.1280
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4167-0.4330 0.0000 ( 4820 PWs) bands (ev):
-66.7893 -41.0955 -40.9064 -40.8845 -18.0230 -17.8828 -11.2604 -10.9570
-9.8506 -9.0417 -8.2755 -7.8170 -6.2554
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
k = 0.4167-0.2887 0.0000 ( 4834 PWs) bands (ev):
-66.7926 -41.1097 -40.8911 -40.8511 -18.2205 -17.9838 -11.5349 -10.5981
-9.9134 -9.0369 -7.7559 -7.1290 -6.5863
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0588 -40.9185 -40.8887 -18.1670 -17.9335 -10.9941 -10.7983
-9.5241 -9.1371 -8.8168 -7.5706 -6.4515
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
k =-0.2500-0.2887 0.0000 ( 4822 PWs) bands (ev):
-66.8004 -41.0187 -40.9067 -40.8490 -18.6934 -18.1628 -10.9539 -9.9881
-9.7221 -9.0791 -7.8601 -7.2279 -6.7424
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0589 -40.9184 -40.8887 -18.1667 -17.9339 -10.9940 -10.7972
-9.5242 -9.1378 -8.8163 -7.5704 -6.4518
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
k =-0.2500 0.5774 0.0000 ( 4804 PWs) bands (ev):
-66.7877 -41.0631 -40.9596 -40.8813 -17.9274 -17.8253 -11.1801 -10.8318
-9.7957 -9.1381 -8.9030 -7.9578 -6.0831
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0589 -40.9184 -40.8887 -18.1667 -17.9339 -10.9940 -10.7972
-9.5242 -9.1378 -8.8163 -7.5704 -6.4518
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
k = 0.2500-0.2887 0.0000 ( 4822 PWs) bands (ev):
-66.8004 -41.0188 -40.9067 -40.8488 -18.6931 -18.1633 -10.9538 -9.9873
-9.7212 -9.0791 -7.8603 -7.2276 -6.7439
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.0000 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0589 -40.9184 -40.8887 -18.1667 -17.9339 -10.9940 -10.7971
-9.5242 -9.1378 -8.8162 -7.5704 -6.4518
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
k = 0.5000 0.1443 0.0000 ( 4824 PWs) bands (ev):
-66.7914 -41.0969 -40.8887 -40.8792 -18.1535 -17.9440 -11.3596 -10.7391
-9.8397 -9.0909 -7.8470 -7.7066 -6.4215
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.0000 ( 4794 PWs) bands (ev):
-66.7914 -41.0589 -40.9184 -40.8887 -18.1667 -17.9339 -10.9940 -10.7971
-9.5242 -9.1378 -8.8162 -7.5704 -6.4518
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
k =-0.5000 0.1443 0.0000 ( 4824 PWs) bands (ev):
-66.7914 -41.0970 -40.8887 -40.8792 -18.1531 -17.9446 -11.3600 -10.7384
-9.8387 -9.0896 -7.8474 -7.7080 -6.4219
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0632 -40.9541 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9456 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.3849 0.0000 ( 4814 PWs) bands (ev):
-66.7941 -41.0504 -40.8948 -40.8940 -18.3282 -18.0049 -11.0120 -10.5362
-9.5636 -9.1974 -8.4898 -7.4049 -6.5826
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0633 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1451
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
k =-0.2500 0.6736 0.0000 ( 4790 PWs) bands (ev):
-66.7894 -41.0625 -40.9394 -40.8847 -18.0388 -17.8758 -11.0045 -10.9393
-9.5804 -9.0415 -9.0408 -7.7489 -6.2913
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0633 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1451
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
k = 0.2500-0.3849 0.0000 ( 4814 PWs) bands (ev):
-66.7940 -41.0505 -40.8947 -40.8940 -18.3279 -18.0054 -11.0120 -10.5349
-9.5631 -9.1981 -8.4897 -7.4047 -6.5832
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333 0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0634 -40.9540 -40.8821 -17.9558 -17.8387 -11.1346 -10.8683
-9.7209 -9.1229 -8.9453 -7.8976 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.3333 0.6255 0.0000 ( 4802 PWs) bands (ev):
-66.7872 -41.0473 -40.9812 -40.8804 -17.8995 -17.8089 -11.2419 -10.6325
-9.8244 -9.4023 -8.8389 -8.0259 -6.0128
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5833 0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0633 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1451
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
k = 0.5833 0.1925 0.0000 ( 4832 PWs) bands (ev):
-66.7903 -41.1065 -40.8865 -40.8831 -18.0795 -17.9144 -11.4179 -10.8326
-9.8883 -9.0768 -7.8258 -7.7790 -6.3344
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5833-0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0633 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1451
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
k =-0.5833 0.0962 0.0000 ( 4802 PWs) bands (ev):
-66.7886 -41.0798 -40.9316 -40.8831 -17.9813 -17.8563 -11.0636 -11.0596
-9.7985 -8.9903 -8.7281 -7.8611 -6.1912
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0634 -40.9540 -40.8821 -17.9558 -17.8387 -11.1346 -10.8683
-9.7209 -9.1229 -8.9453 -7.8976 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3333-0.3368 0.0000 ( 4800 PWs) bands (ev):
-66.7936 -41.0783 -40.8931 -40.8718 -18.2915 -18.0001 -11.2513 -10.5581
-9.7672 -9.1052 -7.8778 -7.5774 -6.5511
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0632 -40.9541 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9455 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.3333-0.3368 0.0000 ( 4800 PWs) bands (ev):
-66.7936 -41.0781 -40.8931 -40.8720 -18.2920 -17.9993 -11.2511 -10.5593
-9.7680 -9.1055 -7.8778 -7.5770 -6.5502
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5833-0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0634 -40.9540 -40.8821 -17.9558 -17.8387 -11.1346 -10.8683
-9.7209 -9.1229 -8.9453 -7.8976 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.5833 0.0962 0.0000 ( 4802 PWs) bands (ev):
-66.7886 -41.0796 -40.9317 -40.8831 -17.9816 -17.8558 -11.0642 -11.0592
-9.7992 -8.9911 -8.7280 -7.8600 -6.1909
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5833 0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0634 -40.9540 -40.8821 -17.9558 -17.8387 -11.1346 -10.8683
-9.7209 -9.1229 -8.9453 -7.8976 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.5833 0.1925 0.0000 ( 4832 PWs) bands (ev):
-66.7903 -41.1067 -40.8864 -40.8830 -18.0790 -17.9152 -11.4184 -10.8316
-9.8875 -9.0758 -7.8258 -7.7803 -6.3350
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7881 -41.0632 -40.9541 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9455 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3333 0.6255 0.0000 ( 4802 PWs) bands (ev):
-66.7872 -41.0475 -40.9811 -40.8804 -17.8994 -17.8092 -11.2415 -10.6326
-9.8247 -9.4018 -8.8387 -8.0263 -6.0128
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3333-0.5774 0.0000 ( 4788 PWs) bands (ev):
-66.7869 -41.0365 -40.9958 -40.8797 -17.8801 -17.7988 -11.2785 -10.4788
-9.9593 -9.4718 -8.7890 -8.0835 -5.9566
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
k =-0.3333-0.4330 0.0000 ( 4807 PWs) bands (ev):
-66.7896 -41.0748 -40.9249 -40.8850 -18.0454 -17.8832 -11.0610 -10.9712
-9.7137 -9.0489 -8.7106 -7.7574 -6.2948
occupation numbers
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): -5.9425
Writing output data file MoS2.save
phonons of MoS2
bravais-lattice index = 0
lattice parameter (alat) = 6.0333 a.u.
unit-cell volume = 1379.3760 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 35.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-18
beta = 0.4000
number of iterations used = 4
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 6.03333 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 7.2524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.1379 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Mo 95.9400 tau( 1) = ( -0.00436 0.57214 0.96275 )
2 S 32.0650 tau( 2) = ( 0.49549 0.28356 1.45399 )
3 S 32.0650 tau( 3) = ( 0.49550 0.28356 0.47149 )
Computing dynamical matrix for
q = ( 0.0000000 0.1443376 0.0000000 )
No symmetry!
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 )
G cutoff = 221.2919 ( 3480 G-vectors) FFT grid: ( 30, 30,216)
G cutoff = 129.0869 ( 1538 G-vectors) smooth grid: ( 24, 24,180)
number of k points= 288
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0138889
k( 4) = ( 0.0000000 0.2405626 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.3367877 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0138889
k( 8) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0138889
k( 10) = ( 0.0000000 0.5292377 0.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0138889
k( 12) = ( 0.0000000 0.6254628 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889
k( 14) = ( 0.0000000 -0.4330127 0.0000000), wk = 0.0000000
k( 15) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0138889
k( 16) = ( 0.0833333 0.2886751 0.0000000), wk = 0.0000000
k( 17) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0138889
k( 18) = ( 0.0833333 0.3849002 0.0000000), wk = 0.0000000
k( 19) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0138889
k( 20) = ( 0.0833333 0.4811252 0.0000000), wk = 0.0000000
k( 21) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0138889
k( 22) = ( 0.0833333 0.5773503 0.0000000), wk = 0.0000000
k( 23) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0138889
k( 24) = ( 0.0833333 0.6735753 0.0000000), wk = 0.0000000
k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0138889
k( 26) = ( 0.1666667 0.4330127 0.0000000), wk = 0.0000000
k( 27) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0138889
k( 28) = ( 0.1666667 0.5292377 0.0000000), wk = 0.0000000
k( 29) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0138889
k( 30) = ( 0.1666667 0.6254628 0.0000000), wk = 0.0000000
k( 31) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0138889
k( 32) = ( 0.1666667 0.7216878 0.0000000), wk = 0.0000000
k( 33) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0138889
k( 34) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0000000
k( 35) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0138889
k( 36) = ( 0.2500000 0.6735753 0.0000000), wk = 0.0000000
k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0138889
k( 38) = ( 0.3333333 0.7216878 0.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.0962250 0.0000000), wk = 0.0138889
k( 40) = ( 0.0000000 0.0481125 0.0000000), wk = 0.0000000
k( 41) = ( -0.0833333 0.0481125 0.0000000), wk = 0.0138889
k( 42) = ( -0.0833333 0.1924501 0.0000000), wk = 0.0000000
k( 43) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0138889
k( 44) = ( 0.0833333 0.1924501 0.0000000), wk = 0.0000000
k( 45) = ( -0.0833333 -0.0481125 0.0000000), wk = 0.0138889
k( 46) = ( -0.0833333 0.0962250 0.0000000), wk = 0.0000000
k( 47) = ( 0.0833333 -0.0481125 0.0000000), wk = 0.0138889
k( 48) = ( 0.0833333 0.0962250 0.0000000), wk = 0.0000000
k( 49) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0138889
k( 50) = ( 0.0000000 -0.0481125 0.0000000), wk = 0.0000000
k( 51) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0138889
k( 52) = ( -0.1666667 0.2405626 0.0000000), wk = 0.0000000
k( 53) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0138889
k( 54) = ( 0.1666667 0.2405626 0.0000000), wk = 0.0000000
k( 55) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.0481125 0.0000000), wk = 0.0000000
k( 57) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0138889
k( 58) = ( 0.1666667 0.0481125 0.0000000), wk = 0.0000000
k( 59) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0138889
k( 60) = ( 0.0000000 -0.1443376 0.0000000), wk = 0.0000000
k( 61) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0138889
k( 62) = ( -0.2500000 0.2886751 0.0000000), wk = 0.0000000
k( 63) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0138889
k( 64) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0000000
k( 65) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0138889
k( 66) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000
k( 67) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0138889
k( 68) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0000000
k( 69) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0138889
k( 70) = ( 0.0000000 -0.2405626 0.0000000), wk = 0.0000000
k( 71) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0138889
k( 72) = ( -0.3333333 0.3367877 0.0000000), wk = 0.0000000
k( 73) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0138889
k( 74) = ( 0.3333333 0.3367877 0.0000000), wk = 0.0000000
k( 75) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0138889
k( 76) = ( -0.3333333 -0.0481125 0.0000000), wk = 0.0000000
k( 77) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0138889
k( 78) = ( 0.3333333 -0.0481125 0.0000000), wk = 0.0000000
k( 79) = ( 0.0000000 -0.4811252 0.0000000), wk = 0.0138889
k( 80) = ( 0.0000000 -0.3367877 0.0000000), wk = 0.0000000
k( 81) = ( -0.4166667 0.2405626 0.0000000), wk = 0.0138889
k( 82) = ( -0.4166667 0.3849002 0.0000000), wk = 0.0000000
k( 83) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0138889
k( 84) = ( 0.4166667 0.3849002 0.0000000), wk = 0.0000000
k( 85) = ( -0.4166667 -0.2405626 0.0000000), wk = 0.0138889
k( 86) = ( -0.4166667 -0.0962250 0.0000000), wk = 0.0000000
k( 87) = ( 0.4166667 -0.2405626 0.0000000), wk = 0.0138889
k( 88) = ( 0.4166667 -0.0962250 0.0000000), wk = 0.0000000
k( 89) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 90) = ( 0.5000000 -0.1443376 0.0000000), wk = 0.0000000
k( 91) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 92) = ( -0.5000000 -0.1443376 0.0000000), wk = 0.0000000
k( 93) = ( -0.0833333 -0.1443376 0.0000000), wk = 0.0138889
k( 94) = ( -0.0833333 0.0000000 0.0000000), wk = 0.0000000
k( 95) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0138889
k( 96) = ( -0.0833333 0.2886751 0.0000000), wk = 0.0000000
k( 97) = ( 0.0833333 -0.1443376 0.0000000), wk = 0.0138889
k( 98) = ( 0.0833333 -0.0000000 0.0000000), wk = 0.0000000
k( 99) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0138889
k( 100) = ( 0.1666667 0.1443376 0.0000000), wk = 0.0000000
k( 101) = ( -0.1666667 0.0000000 0.0000000), wk = 0.0138889
k( 102) = ( -0.1666667 0.1443376 0.0000000), wk = 0.0000000
k( 103) = ( -0.0833333 -0.2405626 0.0000000), wk = 0.0138889
k( 104) = ( -0.0833333 -0.0962250 0.0000000), wk = 0.0000000
k( 105) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0138889
k( 106) = ( -0.0833333 0.3849002 0.0000000), wk = 0.0000000
k( 107) = ( 0.0833333 -0.2405626 0.0000000), wk = 0.0138889
k( 108) = ( 0.0833333 -0.0962250 0.0000000), wk = 0.0000000
k( 109) = ( -0.1666667 0.1924501 0.0000000), wk = 0.0138889
k( 110) = ( -0.1666667 0.3367877 0.0000000), wk = 0.0000000
k( 111) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0138889
k( 112) = ( 0.2500000 0.1924501 0.0000000), wk = 0.0000000
k( 113) = ( -0.2500000 -0.0481125 0.0000000), wk = 0.0138889
k( 114) = ( -0.2500000 0.0962250 0.0000000), wk = 0.0000000
k( 115) = ( 0.1666667 -0.1924501 0.0000000), wk = 0.0138889
k( 116) = ( 0.1666667 -0.0481125 0.0000000), wk = 0.0000000
k( 117) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0138889
k( 118) = ( -0.1666667 -0.0481125 0.0000000), wk = 0.0000000
k( 119) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0138889
k( 120) = ( 0.2500000 0.0962250 0.0000000), wk = 0.0000000
k( 121) = ( -0.2500000 0.0481125 0.0000000), wk = 0.0138889
k( 122) = ( -0.2500000 0.1924501 0.0000000), wk = 0.0000000
k( 123) = ( 0.1666667 0.1924501 0.0000000), wk = 0.0138889
k( 124) = ( 0.1666667 0.3367877 0.0000000), wk = 0.0000000
k( 125) = ( -0.0833333 -0.3367877 0.0000000), wk = 0.0138889
k( 126) = ( -0.0833333 -0.1924501 0.0000000), wk = 0.0000000
k( 127) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0138889
k( 128) = ( -0.0833333 0.4811252 0.0000000), wk = 0.0000000
k( 129) = ( 0.0833333 -0.3367877 0.0000000), wk = 0.0138889
k( 130) = ( 0.0833333 -0.1924501 0.0000000), wk = 0.0000000
k( 131) = ( -0.2500000 0.2405626 0.0000000), wk = 0.0138889
k( 132) = ( -0.2500000 0.3849002 0.0000000), wk = 0.0000000
k( 133) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0138889
k( 134) = ( 0.3333333 0.2405626 0.0000000), wk = 0.0000000
k( 135) = ( -0.3333333 -0.0962250 0.0000000), wk = 0.0138889
k( 136) = ( -0.3333333 0.0481125 0.0000000), wk = 0.0000000
k( 137) = ( 0.2500000 -0.2405626 0.0000000), wk = 0.0138889
k( 138) = ( 0.2500000 -0.0962250 0.0000000), wk = 0.0000000
k( 139) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0138889
k( 140) = ( -0.2500000 -0.0962250 0.0000000), wk = 0.0000000
k( 141) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0138889
k( 142) = ( 0.3333333 0.0481125 0.0000000), wk = 0.0000000
k( 143) = ( -0.3333333 0.0962250 0.0000000), wk = 0.0138889
k( 144) = ( -0.3333333 0.2405626 0.0000000), wk = 0.0000000
k( 145) = ( 0.2500000 0.2405626 0.0000000), wk = 0.0138889
k( 146) = ( 0.2500000 0.3849002 0.0000000), wk = 0.0000000
k( 147) = ( -0.0833333 -0.4330127 0.0000000), wk = 0.0138889
k( 148) = ( -0.0833333 -0.2886751 0.0000000), wk = 0.0000000
k( 149) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0138889
k( 150) = ( -0.0833333 0.5773503 0.0000000), wk = 0.0000000
k( 151) = ( 0.0833333 -0.4330127 0.0000000), wk = 0.0138889
k( 152) = ( 0.0833333 -0.2886751 0.0000000), wk = 0.0000000
k( 153) = ( -0.3333333 0.2886751 0.0000000), wk = 0.0138889
k( 154) = ( -0.3333333 0.4330127 0.0000000), wk = 0.0000000
k( 155) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0138889
k( 156) = ( 0.4166667 0.2886751 0.0000000), wk = 0.0000000
k( 157) = ( -0.4166667 -0.1443376 0.0000000), wk = 0.0138889
k( 158) = ( -0.4166667 0.0000000 0.0000000), wk = 0.0000000
k( 159) = ( 0.3333333 -0.2886751 0.0000000), wk = 0.0138889
k( 160) = ( 0.3333333 -0.1443376 0.0000000), wk = 0.0000000
k( 161) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0138889
k( 162) = ( -0.3333333 -0.1443376 0.0000000), wk = 0.0000000
k( 163) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0138889
k( 164) = ( 0.4166667 -0.0000000 0.0000000), wk = 0.0000000
k( 165) = ( -0.4166667 0.1443376 0.0000000), wk = 0.0138889
k( 166) = ( -0.4166667 0.2886751 0.0000000), wk = 0.0000000
k( 167) = ( 0.3333333 0.2886751 0.0000000), wk = 0.0138889
k( 168) = ( 0.3333333 0.4330127 0.0000000), wk = 0.0000000
k( 169) = ( -0.0833333 -0.5292377 0.0000000), wk = 0.0138889
k( 170) = ( -0.0833333 -0.3849002 0.0000000), wk = 0.0000000
k( 171) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0138889
k( 172) = ( -0.0833333 0.6735753 0.0000000), wk = 0.0000000
k( 173) = ( 0.0833333 -0.5292377 0.0000000), wk = 0.0138889
k( 174) = ( 0.0833333 -0.3849002 0.0000000), wk = 0.0000000
k( 175) = ( -0.4166667 0.3367877 0.0000000), wk = 0.0138889
k( 176) = ( -0.4166667 0.4811252 0.0000000), wk = 0.0000000
k( 177) = ( 0.5000000 0.1924501 0.0000000), wk = 0.0138889
k( 178) = ( 0.5000000 0.3367877 0.0000000), wk = 0.0000000
k( 179) = ( -0.5000000 -0.1924501 0.0000000), wk = 0.0138889
k( 180) = ( -0.5000000 -0.0481125 0.0000000), wk = 0.0000000
k( 181) = ( 0.4166667 -0.3367877 0.0000000), wk = 0.0138889
k( 182) = ( 0.4166667 -0.1924501 0.0000000), wk = 0.0000000
k( 183) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0138889
k( 184) = ( -0.4166667 -0.1924501 0.0000000), wk = 0.0000000
k( 185) = ( 0.5000000 -0.1924501 0.0000000), wk = 0.0138889
k( 186) = ( 0.5000000 -0.0481125 0.0000000), wk = 0.0000000
k( 187) = ( -0.5000000 0.1924501 0.0000000), wk = 0.0138889
k( 188) = ( -0.5000000 0.3367877 0.0000000), wk = 0.0000000
k( 189) = ( 0.4166667 0.3367877 0.0000000), wk = 0.0138889
k( 190) = ( 0.4166667 0.4811252 0.0000000), wk = 0.0000000
k( 191) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0138889
k( 192) = ( -0.1666667 -0.1443376 0.0000000), wk = 0.0000000
k( 193) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0138889
k( 194) = ( -0.1666667 0.4330127 0.0000000), wk = 0.0000000
k( 195) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0138889
k( 196) = ( 0.1666667 -0.1443376 0.0000000), wk = 0.0000000
k( 197) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0138889
k( 198) = ( 0.3333333 0.1443376 0.0000000), wk = 0.0000000
k( 199) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0138889
k( 200) = ( -0.3333333 0.1443376 0.0000000), wk = 0.0000000
k( 201) = ( -0.1666667 -0.3849002 0.0000000), wk = 0.0138889
k( 202) = ( -0.1666667 -0.2405626 0.0000000), wk = 0.0000000
k( 203) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0138889
k( 204) = ( -0.1666667 0.5292377 0.0000000), wk = 0.0000000
k( 205) = ( 0.1666667 -0.3849002 0.0000000), wk = 0.0138889
k( 206) = ( 0.1666667 -0.2405626 0.0000000), wk = 0.0000000
k( 207) = ( -0.2500000 0.3367877 0.0000000), wk = 0.0138889
k( 208) = ( -0.2500000 0.4811252 0.0000000), wk = 0.0000000
k( 209) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0138889
k( 210) = ( 0.4166667 0.1924501 0.0000000), wk = 0.0000000
k( 211) = ( -0.4166667 -0.0481125 0.0000000), wk = 0.0138889
k( 212) = ( -0.4166667 0.0962250 0.0000000), wk = 0.0000000
k( 213) = ( 0.2500000 -0.3367877 0.0000000), wk = 0.0138889
k( 214) = ( 0.2500000 -0.1924501 0.0000000), wk = 0.0000000
k( 215) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0138889
k( 216) = ( -0.2500000 -0.1924501 0.0000000), wk = 0.0000000
k( 217) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0138889
k( 218) = ( 0.4166667 0.0962250 0.0000000), wk = 0.0000000
k( 219) = ( -0.4166667 0.0481125 0.0000000), wk = 0.0138889
k( 220) = ( -0.4166667 0.1924501 0.0000000), wk = 0.0000000
k( 221) = ( 0.2500000 0.3367877 0.0000000), wk = 0.0138889
k( 222) = ( 0.2500000 0.4811252 0.0000000), wk = 0.0000000
k( 223) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0138889
k( 224) = ( -0.1666667 -0.3367877 0.0000000), wk = 0.0000000
k( 225) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0138889
k( 226) = ( -0.1666667 0.6254628 0.0000000), wk = 0.0000000
k( 227) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0138889
k( 228) = ( 0.1666667 -0.3367877 0.0000000), wk = 0.0000000
k( 229) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0138889
k( 230) = ( -0.3333333 0.5292377 0.0000000), wk = 0.0000000
k( 231) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0138889
k( 232) = ( 0.5000000 0.2405626 0.0000000), wk = 0.0000000
k( 233) = ( -0.5000000 -0.0962250 0.0000000), wk = 0.0138889
k( 234) = ( -0.5000000 0.0481125 0.0000000), wk = 0.0000000
k( 235) = ( 0.3333333 -0.3849002 0.0000000), wk = 0.0138889
k( 236) = ( 0.3333333 -0.2405626 0.0000000), wk = 0.0000000
k( 237) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0138889
k( 238) = ( -0.3333333 -0.2405626 0.0000000), wk = 0.0000000
k( 239) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0138889
k( 240) = ( 0.5000000 0.0481125 0.0000000), wk = 0.0000000
k( 241) = ( -0.5000000 0.0962250 0.0000000), wk = 0.0138889
k( 242) = ( -0.5000000 0.2405626 0.0000000), wk = 0.0000000
k( 243) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0138889
k( 244) = ( 0.3333333 0.5292377 0.0000000), wk = 0.0000000
k( 245) = ( -0.1666667 -0.5773503 0.0000000), wk = 0.0138889
k( 246) = ( -0.1666667 -0.4330127 0.0000000), wk = 0.0000000
k( 247) = ( -0.4166667 0.4330127 0.0000000), wk = 0.0138889
k( 248) = ( -0.4166667 0.5773503 0.0000000), wk = 0.0000000
k( 249) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0138889
k( 250) = ( 0.5833333 0.2886751 0.0000000), wk = 0.0000000
k( 251) = ( -0.5833333 -0.1443376 0.0000000), wk = 0.0138889
k( 252) = ( -0.5833333 0.0000000 0.0000000), wk = 0.0000000
k( 253) = ( 0.4166667 -0.4330127 0.0000000), wk = 0.0138889
k( 254) = ( 0.4166667 -0.2886751 0.0000000), wk = 0.0000000
k( 255) = ( -0.2500000 -0.4330127 0.0000000), wk = 0.0138889
k( 256) = ( -0.2500000 -0.2886751 0.0000000), wk = 0.0000000
k( 257) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0138889
k( 258) = ( -0.2500000 0.5773503 0.0000000), wk = 0.0000000
k( 259) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0138889
k( 260) = ( 0.2500000 -0.2886751 0.0000000), wk = 0.0000000
k( 261) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0138889
k( 262) = ( 0.5000000 0.1443376 0.0000000), wk = 0.0000000
k( 263) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889
k( 264) = ( -0.5000000 0.1443376 0.0000000), wk = 0.0000000
k( 265) = ( -0.2500000 -0.5292377 0.0000000), wk = 0.0138889
k( 266) = ( -0.2500000 -0.3849002 0.0000000), wk = 0.0000000
k( 267) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0138889
k( 268) = ( -0.2500000 0.6735753 0.0000000), wk = 0.0000000
k( 269) = ( 0.2500000 -0.5292377 0.0000000), wk = 0.0138889
k( 270) = ( 0.2500000 -0.3849002 0.0000000), wk = 0.0000000
k( 271) = ( -0.3333333 0.4811252 0.0000000), wk = 0.0138889
k( 272) = ( -0.3333333 0.6254628 0.0000000), wk = 0.0000000
k( 273) = ( 0.5833333 0.0481125 0.0000000), wk = 0.0138889
k( 274) = ( 0.5833333 0.1924501 0.0000000), wk = 0.0000000
k( 275) = ( -0.5833333 -0.0481125 0.0000000), wk = 0.0138889
k( 276) = ( -0.5833333 0.0962250 0.0000000), wk = 0.0000000
k( 277) = ( 0.3333333 -0.4811252 0.0000000), wk = 0.0138889
k( 278) = ( 0.3333333 -0.3367877 0.0000000), wk = 0.0000000
k( 279) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0138889
k( 280) = ( -0.3333333 -0.3367877 0.0000000), wk = 0.0000000
k( 281) = ( 0.5833333 -0.0481125 0.0000000), wk = 0.0138889
k( 282) = ( 0.5833333 0.0962250 0.0000000), wk = 0.0000000
k( 283) = ( -0.5833333 0.0481125 0.0000000), wk = 0.0138889
k( 284) = ( -0.5833333 0.1924501 0.0000000), wk = 0.0000000
k( 285) = ( 0.3333333 0.4811252 0.0000000), wk = 0.0138889
k( 286) = ( 0.3333333 0.6254628 0.0000000), wk = 0.0000000
k( 287) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.0138889
k( 288) = ( -0.3333333 -0.4330127 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0138889
k( 4) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0138889
k( 8) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889
k( 10) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0138889
k( 12) = ( 0.0000000 0.5416667 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889
k( 14) = ( 0.0000000 -0.3750000 0.0000000), wk = 0.0000000
k( 15) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0138889
k( 16) = ( 0.0833333 0.2083333 0.0000000), wk = 0.0000000
k( 17) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0138889
k( 18) = ( 0.0833333 0.2916667 0.0000000), wk = 0.0000000
k( 19) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0138889
k( 20) = ( 0.0833333 0.3750000 0.0000000), wk = 0.0000000
k( 21) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0138889
k( 22) = ( 0.0833333 0.4583333 0.0000000), wk = 0.0000000
k( 23) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0138889
k( 24) = ( 0.0833333 0.5416667 0.0000000), wk = 0.0000000
k( 25) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889
k( 26) = ( 0.1666667 0.2916667 0.0000000), wk = 0.0000000
k( 27) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0138889
k( 28) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0000000
k( 29) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 30) = ( 0.1666667 0.4583333 0.0000000), wk = 0.0000000
k( 31) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0138889
k( 32) = ( 0.1666667 0.5416667 0.0000000), wk = 0.0000000
k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0138889
k( 34) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0000000
k( 35) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0138889
k( 36) = ( 0.2500000 0.4583333 0.0000000), wk = 0.0000000
k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889
k( 38) = ( 0.3333333 0.4583333 0.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.0833333 0.0000000), wk = 0.0138889
k( 40) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0000000
k( 41) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0138889
k( 42) = ( -0.0833333 0.2083333 0.0000000), wk = 0.0000000
k( 43) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0138889
k( 44) = ( 0.0833333 0.1250000 0.0000000), wk = 0.0000000
k( 45) = ( -0.0833333 -0.0000000 0.0000000), wk = 0.0138889
k( 46) = ( -0.0833333 0.1250000 0.0000000), wk = 0.0000000
k( 47) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.0138889
k( 48) = ( 0.0833333 0.0416667 0.0000000), wk = 0.0000000
k( 49) = ( 0.0000000 -0.1666667 0.0000000), wk = 0.0138889
k( 50) = ( 0.0000000 -0.0416667 0.0000000), wk = 0.0000000
k( 51) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0138889
k( 52) = ( -0.1666667 0.2916667 0.0000000), wk = 0.0000000
k( 53) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889
k( 54) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0000000
k( 55) = ( -0.1666667 -0.0000000 0.0000000), wk = 0.0138889
k( 56) = ( -0.1666667 0.1250000 0.0000000), wk = 0.0000000
k( 57) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0138889
k( 58) = ( 0.1666667 -0.0416667 0.0000000), wk = 0.0000000
k( 59) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0138889
k( 60) = ( 0.0000000 -0.1250000 0.0000000), wk = 0.0000000
k( 61) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0138889
k( 62) = ( -0.2500000 0.3750000 0.0000000), wk = 0.0000000
k( 63) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0138889
k( 64) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0000000
k( 65) = ( -0.2500000 -0.0000000 0.0000000), wk = 0.0138889
k( 66) = ( -0.2500000 0.1250000 0.0000000), wk = 0.0000000
k( 67) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0138889
k( 68) = ( 0.2500000 -0.1250000 0.0000000), wk = 0.0000000
k( 69) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0138889
k( 70) = ( 0.0000000 -0.2083333 0.0000000), wk = 0.0000000
k( 71) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0138889
k( 72) = ( -0.3333333 0.4583333 0.0000000), wk = 0.0000000
k( 73) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889
k( 74) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0000000
k( 75) = ( -0.3333333 -0.0000000 0.0000000), wk = 0.0138889
k( 76) = ( -0.3333333 0.1250000 0.0000000), wk = 0.0000000
k( 77) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0138889
k( 78) = ( 0.3333333 -0.2083333 0.0000000), wk = 0.0000000
k( 79) = ( 0.0000000 -0.4166667 0.0000000), wk = 0.0138889
k( 80) = ( 0.0000000 -0.2916667 0.0000000), wk = 0.0000000
k( 81) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0138889
k( 82) = ( -0.4166667 0.5416667 0.0000000), wk = 0.0000000
k( 83) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0138889
k( 84) = ( 0.4166667 0.1250000 0.0000000), wk = 0.0000000
k( 85) = ( -0.4166667 -0.0000000 0.0000000), wk = 0.0138889
k( 86) = ( -0.4166667 0.1250000 0.0000000), wk = 0.0000000
k( 87) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.0138889
k( 88) = ( 0.4166667 -0.2916667 0.0000000), wk = 0.0000000
k( 89) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0138889
k( 90) = ( 0.5000000 -0.3750000 0.0000000), wk = 0.0000000
k( 91) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0138889
k( 92) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0000000
k( 93) = ( -0.0833333 -0.0833333 0.0000000), wk = 0.0138889
k( 94) = ( -0.0833333 0.0416667 0.0000000), wk = 0.0000000
k( 95) = ( -0.0833333 0.1666667 0.0000000), wk = 0.0138889
k( 96) = ( -0.0833333 0.2916667 0.0000000), wk = 0.0000000
k( 97) = ( 0.0833333 -0.1666667 0.0000000), wk = 0.0138889
k( 98) = ( 0.0833333 -0.0416667 0.0000000), wk = 0.0000000
k( 99) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0138889
k( 100) = ( 0.1666667 0.0416667 0.0000000), wk = 0.0000000
k( 101) = ( -0.1666667 0.0833333 0.0000000), wk = 0.0138889
k( 102) = ( -0.1666667 0.2083333 0.0000000), wk = 0.0000000
k( 103) = ( -0.0833333 -0.1666667 0.0000000), wk = 0.0138889
k( 104) = ( -0.0833333 -0.0416667 0.0000000), wk = 0.0000000
k( 105) = ( -0.0833333 0.2500000 0.0000000), wk = 0.0138889
k( 106) = ( -0.0833333 0.3750000 0.0000000), wk = 0.0000000
k( 107) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.0138889
k( 108) = ( 0.0833333 -0.1250000 0.0000000), wk = 0.0000000
k( 109) = ( -0.1666667 0.2500000 0.0000000), wk = 0.0138889
k( 110) = ( -0.1666667 0.3750000 0.0000000), wk = 0.0000000
k( 111) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0138889
k( 112) = ( 0.2500000 0.0416667 0.0000000), wk = 0.0000000
k( 113) = ( -0.2500000 0.0833333 0.0000000), wk = 0.0138889
k( 114) = ( -0.2500000 0.2083333 0.0000000), wk = 0.0000000
k( 115) = ( 0.1666667 -0.2500000 0.0000000), wk = 0.0138889
k( 116) = ( 0.1666667 -0.1250000 0.0000000), wk = 0.0000000
k( 117) = ( -0.1666667 -0.0833333 0.0000000), wk = 0.0138889
k( 118) = ( -0.1666667 0.0416667 0.0000000), wk = 0.0000000
k( 119) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0138889
k( 120) = ( 0.2500000 -0.0416667 0.0000000), wk = 0.0000000
k( 121) = ( -0.2500000 0.1666667 0.0000000), wk = 0.0138889
k( 122) = ( -0.2500000 0.2916667 0.0000000), wk = 0.0000000
k( 123) = ( 0.1666667 0.0833333 0.0000000), wk = 0.0138889
k( 124) = ( 0.1666667 0.2083333 0.0000000), wk = 0.0000000
k( 125) = ( -0.0833333 -0.2500000 0.0000000), wk = 0.0138889
k( 126) = ( -0.0833333 -0.1250000 0.0000000), wk = 0.0000000
k( 127) = ( -0.0833333 0.3333333 0.0000000), wk = 0.0138889
k( 128) = ( -0.0833333 0.4583333 0.0000000), wk = 0.0000000
k( 129) = ( 0.0833333 -0.3333333 0.0000000), wk = 0.0138889
k( 130) = ( 0.0833333 -0.2083333 0.0000000), wk = 0.0000000
k( 131) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0138889
k( 132) = ( -0.2500000 0.4583333 0.0000000), wk = 0.0000000
k( 133) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0138889
k( 134) = ( 0.3333333 0.0416667 0.0000000), wk = 0.0000000
k( 135) = ( -0.3333333 0.0833333 0.0000000), wk = 0.0138889
k( 136) = ( -0.3333333 0.2083333 0.0000000), wk = 0.0000000
k( 137) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0138889
k( 138) = ( 0.2500000 -0.2083333 0.0000000), wk = 0.0000000
k( 139) = ( -0.2500000 -0.0833333 0.0000000), wk = 0.0138889
k( 140) = ( -0.2500000 0.0416667 0.0000000), wk = 0.0000000
k( 141) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0138889
k( 142) = ( 0.3333333 -0.1250000 0.0000000), wk = 0.0000000
k( 143) = ( -0.3333333 0.2500000 0.0000000), wk = 0.0138889
k( 144) = ( -0.3333333 0.3750000 0.0000000), wk = 0.0000000
k( 145) = ( 0.2500000 0.0833333 0.0000000), wk = 0.0138889
k( 146) = ( 0.2500000 0.2083333 0.0000000), wk = 0.0000000
k( 147) = ( -0.0833333 -0.3333333 0.0000000), wk = 0.0138889
k( 148) = ( -0.0833333 -0.2083333 0.0000000), wk = 0.0000000
k( 149) = ( -0.0833333 0.4166667 0.0000000), wk = 0.0138889
k( 150) = ( -0.0833333 0.5416667 0.0000000), wk = 0.0000000
k( 151) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.0138889
k( 152) = ( 0.0833333 -0.2916667 0.0000000), wk = 0.0000000
k( 153) = ( -0.3333333 0.4166667 0.0000000), wk = 0.0138889
k( 154) = ( -0.3333333 0.5416667 0.0000000), wk = 0.0000000
k( 155) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0138889
k( 156) = ( 0.4166667 0.0416667 0.0000000), wk = 0.0000000
k( 157) = ( -0.4166667 0.0833333 0.0000000), wk = 0.0138889
k( 158) = ( -0.4166667 0.2083333 0.0000000), wk = 0.0000000
k( 159) = ( 0.3333333 -0.4166667 0.0000000), wk = 0.0138889
k( 160) = ( 0.3333333 -0.2916667 0.0000000), wk = 0.0000000
k( 161) = ( -0.3333333 -0.0833333 0.0000000), wk = 0.0138889
k( 162) = ( -0.3333333 0.0416667 0.0000000), wk = 0.0000000
k( 163) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0138889
k( 164) = ( 0.4166667 -0.2083333 0.0000000), wk = 0.0000000
k( 165) = ( -0.4166667 0.3333333 0.0000000), wk = 0.0138889
k( 166) = ( -0.4166667 0.4583333 0.0000000), wk = 0.0000000
k( 167) = ( 0.3333333 0.0833333 0.0000000), wk = 0.0138889
k( 168) = ( 0.3333333 0.2083333 0.0000000), wk = 0.0000000
k( 169) = ( -0.0833333 -0.4166667 0.0000000), wk = 0.0138889
k( 170) = ( -0.0833333 -0.2916667 0.0000000), wk = 0.0000000
k( 171) = ( -0.0833333 0.5000000 0.0000000), wk = 0.0138889
k( 172) = ( -0.0833333 0.6250000 0.0000000), wk = 0.0000000
k( 173) = ( 0.0833333 -0.5000000 0.0000000), wk = 0.0138889
k( 174) = ( 0.0833333 -0.3750000 0.0000000), wk = 0.0000000
k( 175) = ( -0.4166667 0.5000000 0.0000000), wk = 0.0138889
k( 176) = ( -0.4166667 0.6250000 0.0000000), wk = 0.0000000
k( 177) = ( 0.5000000 -0.0833333 0.0000000), wk = 0.0138889
k( 178) = ( 0.5000000 0.0416667 0.0000000), wk = 0.0000000
k( 179) = ( -0.5000000 0.0833333 0.0000000), wk = 0.0138889
k( 180) = ( -0.5000000 0.2083333 0.0000000), wk = 0.0000000
k( 181) = ( 0.4166667 -0.5000000 0.0000000), wk = 0.0138889
k( 182) = ( 0.4166667 -0.3750000 0.0000000), wk = 0.0000000
k( 183) = ( -0.4166667 -0.0833333 0.0000000), wk = 0.0138889
k( 184) = ( -0.4166667 0.0416667 0.0000000), wk = 0.0000000
k( 185) = ( 0.5000000 -0.4166667 0.0000000), wk = 0.0138889
k( 186) = ( 0.5000000 -0.2916667 0.0000000), wk = 0.0000000
k( 187) = ( -0.5000000 0.4166667 0.0000000), wk = 0.0138889
k( 188) = ( -0.5000000 0.5416667 0.0000000), wk = 0.0000000
k( 189) = ( 0.4166667 0.0833333 0.0000000), wk = 0.0138889
k( 190) = ( 0.4166667 0.2083333 0.0000000), wk = 0.0000000
k( 191) = ( -0.1666667 -0.1666667 0.0000000), wk = 0.0138889
k( 192) = ( -0.1666667 -0.0416667 0.0000000), wk = 0.0000000
k( 193) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0138889
k( 194) = ( -0.1666667 0.4583333 0.0000000), wk = 0.0000000
k( 195) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0138889
k( 196) = ( 0.1666667 -0.2083333 0.0000000), wk = 0.0000000
k( 197) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889
k( 198) = ( 0.3333333 -0.0416667 0.0000000), wk = 0.0000000
k( 199) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0138889
k( 200) = ( -0.3333333 0.2916667 0.0000000), wk = 0.0000000
k( 201) = ( -0.1666667 -0.2500000 0.0000000), wk = 0.0138889
k( 202) = ( -0.1666667 -0.1250000 0.0000000), wk = 0.0000000
k( 203) = ( -0.1666667 0.4166667 0.0000000), wk = 0.0138889
k( 204) = ( -0.1666667 0.5416667 0.0000000), wk = 0.0000000
k( 205) = ( 0.1666667 -0.4166667 0.0000000), wk = 0.0138889
k( 206) = ( 0.1666667 -0.2916667 0.0000000), wk = 0.0000000
k( 207) = ( -0.2500000 0.4166667 0.0000000), wk = 0.0138889
k( 208) = ( -0.2500000 0.5416667 0.0000000), wk = 0.0000000
k( 209) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0138889
k( 210) = ( 0.4166667 -0.0416667 0.0000000), wk = 0.0000000
k( 211) = ( -0.4166667 0.1666667 0.0000000), wk = 0.0138889
k( 212) = ( -0.4166667 0.2916667 0.0000000), wk = 0.0000000
k( 213) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.0138889
k( 214) = ( 0.2500000 -0.2916667 0.0000000), wk = 0.0000000
k( 215) = ( -0.2500000 -0.1666667 0.0000000), wk = 0.0138889
k( 216) = ( -0.2500000 -0.0416667 0.0000000), wk = 0.0000000
k( 217) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0138889
k( 218) = ( 0.4166667 -0.1250000 0.0000000), wk = 0.0000000
k( 219) = ( -0.4166667 0.2500000 0.0000000), wk = 0.0138889
k( 220) = ( -0.4166667 0.3750000 0.0000000), wk = 0.0000000
k( 221) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0138889
k( 222) = ( 0.2500000 0.2916667 0.0000000), wk = 0.0000000
k( 223) = ( -0.1666667 -0.3333333 0.0000000), wk = 0.0138889
k( 224) = ( -0.1666667 -0.2083333 0.0000000), wk = 0.0000000
k( 225) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0138889
k( 226) = ( -0.1666667 0.6250000 0.0000000), wk = 0.0000000
k( 227) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889
k( 228) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0000000
k( 229) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0138889
k( 230) = ( -0.3333333 0.6250000 0.0000000), wk = 0.0000000
k( 231) = ( 0.5000000 -0.1666667 0.0000000), wk = 0.0138889
k( 232) = ( 0.5000000 -0.0416667 0.0000000), wk = 0.0000000
k( 233) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889
k( 234) = ( -0.5000000 0.2916667 0.0000000), wk = 0.0000000
k( 235) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889
k( 236) = ( 0.3333333 -0.3750000 0.0000000), wk = 0.0000000
k( 237) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0138889
k( 238) = ( -0.3333333 -0.0416667 0.0000000), wk = 0.0000000
k( 239) = ( 0.5000000 -0.3333333 0.0000000), wk = 0.0138889
k( 240) = ( 0.5000000 -0.2083333 0.0000000), wk = 0.0000000
k( 241) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889
k( 242) = ( -0.5000000 0.4583333 0.0000000), wk = 0.0000000
k( 243) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889
k( 244) = ( 0.3333333 0.2916667 0.0000000), wk = 0.0000000
k( 245) = ( -0.1666667 -0.4166667 0.0000000), wk = 0.0138889
k( 246) = ( -0.1666667 -0.2916667 0.0000000), wk = 0.0000000
k( 247) = ( -0.4166667 0.5833333 0.0000000), wk = 0.0138889
k( 248) = ( -0.4166667 0.7083333 0.0000000), wk = 0.0000000
k( 249) = ( 0.5833333 -0.1666667 0.0000000), wk = 0.0138889
k( 250) = ( 0.5833333 -0.0416667 0.0000000), wk = 0.0000000
k( 251) = ( -0.5833333 0.1666667 0.0000000), wk = 0.0138889
k( 252) = ( -0.5833333 0.2916667 0.0000000), wk = 0.0000000
k( 253) = ( 0.4166667 -0.5833333 0.0000000), wk = 0.0138889
k( 254) = ( 0.4166667 -0.4583333 0.0000000), wk = 0.0000000
k( 255) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0138889
k( 256) = ( -0.2500000 -0.1250000 0.0000000), wk = 0.0000000
k( 257) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0138889
k( 258) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0000000
k( 259) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0138889
k( 260) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0000000
k( 261) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0138889
k( 262) = ( 0.5000000 -0.1250000 0.0000000), wk = 0.0000000
k( 263) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0138889
k( 264) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0000000
k( 265) = ( -0.2500000 -0.3333333 0.0000000), wk = 0.0138889
k( 266) = ( -0.2500000 -0.2083333 0.0000000), wk = 0.0000000
k( 267) = ( -0.2500000 0.5833333 0.0000000), wk = 0.0138889
k( 268) = ( -0.2500000 0.7083333 0.0000000), wk = 0.0000000
k( 269) = ( 0.2500000 -0.5833333 0.0000000), wk = 0.0138889
k( 270) = ( 0.2500000 -0.4583333 0.0000000), wk = 0.0000000
k( 271) = ( -0.3333333 0.5833333 0.0000000), wk = 0.0138889
k( 272) = ( -0.3333333 0.7083333 0.0000000), wk = 0.0000000
k( 273) = ( 0.5833333 -0.2500000 0.0000000), wk = 0.0138889
k( 274) = ( 0.5833333 -0.1250000 0.0000000), wk = 0.0000000
k( 275) = ( -0.5833333 0.2500000 0.0000000), wk = 0.0138889
k( 276) = ( -0.5833333 0.3750000 0.0000000), wk = 0.0000000
k( 277) = ( 0.3333333 -0.5833333 0.0000000), wk = 0.0138889
k( 278) = ( 0.3333333 -0.4583333 0.0000000), wk = 0.0000000
k( 279) = ( -0.3333333 -0.2500000 0.0000000), wk = 0.0138889
k( 280) = ( -0.3333333 -0.1250000 0.0000000), wk = 0.0000000
k( 281) = ( 0.5833333 -0.3333333 0.0000000), wk = 0.0138889
k( 282) = ( 0.5833333 -0.2083333 0.0000000), wk = 0.0000000
k( 283) = ( -0.5833333 0.3333333 0.0000000), wk = 0.0138889
k( 284) = ( -0.5833333 0.4583333 0.0000000), wk = 0.0000000
k( 285) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0138889
k( 286) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0000000
k( 287) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0138889
k( 288) = ( -0.3333333 -0.2083333 0.0000000), wk = 0.0000000
PseudoPot. # 1 for Mo read from file:
/home/safiore/SSSP_accuracy_pseudos/Mo_ONCV_PBE-1.0.upf
MD5 check sum: e75ed155aa411dd1617a1e98b4cfb1d3
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/safiore/SSSP_accuracy_pseudos/s_pbe_v1.4.uspp.F.UPF
MD5 check sum: 88d86576ff6df21479756cfb9bdac1df
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class and the name of the first element:
E 1
Atomic displacements:
There are 9 irreducible representations
Representation 1 1 modes -A To be done
Irreps are as follows:
mode # 1
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 2 1 modes -A To be done
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 3 1 modes -A To be done
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 4 1 modes -A To be done
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 5 1 modes -A To be done
Irreps are as follows:
mode # 5
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 6 1 modes -A To be done
Irreps are as follows:
mode # 6
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 7 1 modes -A To be done
Irreps are as follows:
mode # 7
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 8 1 modes -A To be done
Irreps are as follows:
mode # 8
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
( 0.00000 0.00000 )
Representation 9 1 modes -A To be done
Irreps are as follows:
mode # 9
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 1.00000 0.00000 )
-------------- next part --------------
Program PWSCF v.6.2 starts on 7May2018 at 15:33:21
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 25 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 25
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) = 750000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 23 13 4 3437 1519 258
Max 24 14 5 3480 1548 283
Sum 595 349 109 86561 38553 6753
Title:
MoS2
bravais-lattice index = 0
lattice parameter (alat) = 6.0333 a.u.
unit-cell volume = 1379.3760 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 26.00
number of Kohn-Sham states= 13
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
celldm(1)= 6.033329 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) = ( 1.000000 -0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 7.252389 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( -0.000000 -0.000000 0.137886 )
PseudoPot. # 1 for Mo read from file:
/home/safiore/SSSP_accuracy_pseudos/Mo_ONCV_PBE-1.0.upf
MD5 check sum: e75ed155aa411dd1617a1e98b4cfb1d3
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/safiore/SSSP_accuracy_pseudos/s_pbe_v1.4.uspp.F.UPF
MD5 check sum: 88d86576ff6df21479756cfb9bdac1df
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
atomic species valence mass pseudopotential
Mo 14.00 95.94000 Mo( 1.00)
S 6.00 32.06500 S ( 1.00)
No symmetry 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 )
Cartesian axes
site n. atom positions (alat units)
1 Mo tau( 1) = ( -0.0043632 0.5721449 0.9627503 )
2 S tau( 2) = ( 0.4954934 0.2835570 1.4539863 )
3 S tau( 3) = ( 0.4954961 0.2835551 0.4714929 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Mo tau( 1) = ( 0.3259648 0.6606561 0.1327494 )
2 S tau( 2) = ( 0.6592051 0.3274234 0.2004838 )
3 S tau( 3) = ( 0.6592067 0.3274212 0.0650121 )
number of k points= 74
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0277778
k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0277778
k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778
k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889
k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0277778
k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0277778
k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0277778
k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0277778
k( 12) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0277778
k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0277778
k( 15) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0277778
k( 16) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0277778
k( 17) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0277778
k( 18) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0277778
k( 19) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
k( 20) = ( -0.0833333 0.0481125 0.0000000), wk = 0.0277778
k( 21) = ( 0.0833333 0.0481125 0.0000000), wk = 0.0277778
k( 22) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0277778
k( 23) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0277778
k( 24) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0277778
k( 25) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0277778
k( 26) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0277778
k( 27) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0277778
k( 28) = ( -0.4166667 0.2405626 0.0000000), wk = 0.0277778
k( 29) = ( 0.4166667 0.2405626 0.0000000), wk = 0.0277778
k( 30) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 31) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0138889
k( 32) = ( -0.0833333 0.1443376 0.0000000), wk = 0.0277778
k( 33) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778
k( 34) = ( -0.0833333 0.2405626 0.0000000), wk = 0.0277778
k( 35) = ( -0.1666667 0.1924501 0.0000000), wk = 0.0277778
k( 36) = ( 0.2500000 0.0481125 0.0000000), wk = 0.0277778
k( 37) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0277778
k( 38) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0277778
k( 39) = ( -0.0833333 0.3367877 0.0000000), wk = 0.0277778
k( 40) = ( -0.2500000 0.2405626 0.0000000), wk = 0.0277778
k( 41) = ( 0.3333333 0.0962250 0.0000000), wk = 0.0277778
k( 42) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0277778
k( 43) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0277778
k( 44) = ( -0.0833333 0.4330127 0.0000000), wk = 0.0277778
k( 45) = ( -0.3333333 0.2886751 0.0000000), wk = 0.0277778
k( 46) = ( 0.4166667 0.1443376 0.0000000), wk = 0.0277778
k( 47) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0277778
k( 48) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0277778
k( 49) = ( -0.0833333 0.5292377 0.0000000), wk = 0.0277778
k( 50) = ( -0.4166667 0.3367877 0.0000000), wk = 0.0277778
k( 51) = ( 0.5000000 0.1924501 0.0000000), wk = 0.0277778
k( 52) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.1924501 0.0000000), wk = 0.0277778
k( 54) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0277778
k( 55) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.3849002 0.0000000), wk = 0.0277778
k( 57) = ( -0.2500000 0.3367877 0.0000000), wk = 0.0277778
k( 58) = ( 0.4166667 0.0481125 0.0000000), wk = 0.0277778
k( 59) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0277778
k( 60) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0277778
k( 61) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0277778
k( 62) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0277778
k( 63) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0277778
k( 64) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0277778
k( 65) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0277778
k( 66) = ( -0.4166667 0.4330127 0.0000000), wk = 0.0277778
k( 67) = ( 0.5833333 0.1443376 0.0000000), wk = 0.0277778
k( 68) = ( -0.2500000 0.4330127 0.0000000), wk = 0.0277778
k( 69) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0277778
k( 70) = ( -0.2500000 0.5292377 0.0000000), wk = 0.0277778
k( 71) = ( -0.3333333 0.4811252 0.0000000), wk = 0.0277778
k( 72) = ( 0.5833333 0.0481125 0.0000000), wk = 0.0277778
k( 73) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0277778
k( 74) = ( 0.5833333 -0.0481125 0.0000000), wk = 0.0277778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0277778
k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778
k( 6) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889
k( 8) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0277778
k( 9) = ( 0.0833333 0.1666667 0.0000000), wk = 0.0277778
k( 10) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0277778
k( 11) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0277778
k( 12) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0277778
k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778
k( 15) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 16) = ( 0.1666667 0.4166667 0.0000000), wk = 0.0277778
k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0277778
k( 18) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0277778
k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778
k( 20) = ( -0.0833333 0.0833333 0.0000000), wk = 0.0277778
k( 21) = ( 0.0833333 0.0000000 0.0000000), wk = 0.0277778
k( 22) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0277778
k( 23) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778
k( 24) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0277778
k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778
k( 26) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0277778
k( 27) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778
k( 28) = ( -0.4166667 0.4166667 0.0000000), wk = 0.0277778
k( 29) = ( 0.4166667 0.0000000 0.0000000), wk = 0.0277778
k( 30) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0138889
k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889
k( 32) = ( -0.0833333 0.1666667 0.0000000), wk = 0.0277778
k( 33) = ( 0.1666667 -0.0833333 0.0000000), wk = 0.0277778
k( 34) = ( -0.0833333 0.2500000 0.0000000), wk = 0.0277778
k( 35) = ( -0.1666667 0.2500000 0.0000000), wk = 0.0277778
k( 36) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.0277778
k( 37) = ( -0.1666667 -0.0833333 0.0000000), wk = 0.0277778
k( 38) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0277778
k( 39) = ( -0.0833333 0.3333333 0.0000000), wk = 0.0277778
k( 40) = ( -0.2500000 0.3333333 0.0000000), wk = 0.0277778
k( 41) = ( 0.3333333 -0.0833333 0.0000000), wk = 0.0277778
k( 42) = ( -0.2500000 -0.0833333 0.0000000), wk = 0.0277778
k( 43) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0277778
k( 44) = ( -0.0833333 0.4166667 0.0000000), wk = 0.0277778
k( 45) = ( -0.3333333 0.4166667 0.0000000), wk = 0.0277778
k( 46) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.0277778
k( 47) = ( -0.3333333 -0.0833333 0.0000000), wk = 0.0277778
k( 48) = ( 0.4166667 -0.3333333 0.0000000), wk = 0.0277778
k( 49) = ( -0.0833333 0.5000000 0.0000000), wk = 0.0277778
k( 50) = ( -0.4166667 0.5000000 0.0000000), wk = 0.0277778
k( 51) = ( 0.5000000 -0.0833333 0.0000000), wk = 0.0277778
k( 52) = ( -0.4166667 -0.0833333 0.0000000), wk = 0.0277778
k( 53) = ( 0.5000000 -0.4166667 0.0000000), wk = 0.0277778
k( 54) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0277778
k( 55) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0277778
k( 56) = ( -0.1666667 0.4166667 0.0000000), wk = 0.0277778
k( 57) = ( -0.2500000 0.4166667 0.0000000), wk = 0.0277778
k( 58) = ( 0.4166667 -0.1666667 0.0000000), wk = 0.0277778
k( 59) = ( -0.2500000 -0.1666667 0.0000000), wk = 0.0277778
k( 60) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.0277778
k( 61) = ( -0.1666667 0.5000000 0.0000000), wk = 0.0277778
k( 62) = ( -0.3333333 0.5000000 0.0000000), wk = 0.0277778
k( 63) = ( 0.5000000 -0.1666667 0.0000000), wk = 0.0277778
k( 64) = ( -0.3333333 -0.1666667 0.0000000), wk = 0.0277778
k( 65) = ( 0.5000000 -0.3333333 0.0000000), wk = 0.0277778
k( 66) = ( -0.4166667 0.5833333 0.0000000), wk = 0.0277778
k( 67) = ( 0.5833333 -0.1666667 0.0000000), wk = 0.0277778
k( 68) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0277778
k( 69) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0277778
k( 70) = ( -0.2500000 0.5833333 0.0000000), wk = 0.0277778
k( 71) = ( -0.3333333 0.5833333 0.0000000), wk = 0.0277778
k( 72) = ( 0.5833333 -0.2500000 0.0000000), wk = 0.0277778
k( 73) = ( -0.3333333 -0.2500000 0.0000000), wk = 0.0277778
k( 74) = ( 0.5833333 -0.3333333 0.0000000), wk = 0.0277778
Dense grid: 86561 G-vectors FFT dimensions: ( 30, 30, 216)
Smooth grid: 38553 G-vectors FFT dimensions: ( 24, 24, 180)
Dynamical RAM for wfc: 0.04 MB
Dynamical RAM for wfc (w. buffer): 2.86 MB
Dynamical RAM for str. fact: 0.11 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.16 MB
Dynamical RAM for qrad: 2.39 MB
Dynamical RAM for rho,v,vnew: 0.34 MB
Dynamical RAM for rhoin: 0.11 MB
Dynamical RAM for rho*nmix: 0.85 MB
Dynamical RAM for G-vectors: 0.21 MB
Dynamical RAM for h,s,v(r/c): 0.12 MB
Dynamical RAM for <psi|beta>: 0.01 MB
Dynamical RAM for psi: 0.15 MB
Dynamical RAM for hpsi: 0.15 MB
Dynamical RAM for spsi: 0.15 MB
Dynamical RAM for wfcinit/wfcrot: 0.08 MB
Dynamical RAM for addusdens: 9.98 MB
Estimated static dynamical RAM per process > 7.50 MB
Estimated max dynamical RAM per process > 17.48 MB
Estimated total dynamical RAM > 437.02 MB
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
Initial potential from superposition of free atoms
starting charge 25.90924, renormalised to 26.00000
negative rho (up, down): 8.055E-05 0.000E+00
Starting wfc are 8 randomized atomic wfcs + 5 random wfc
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.71E-04, avg # of iterations = 4.8
negative rho (up, down): 1.263E-05 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -185.51404685 Ry
Harris-Foulkes estimate = -185.57395857 Ry
estimated scf accuracy < 0.09625002 Ry
iteration # 2 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 4.4
negative rho (up, down): 1.843E-05 0.000E+00
total cpu time spent up to now is 6.5 secs
total energy = -185.51844694 Ry
Harris-Foulkes estimate = -185.57167006 Ry
estimated scf accuracy < 0.10618262 Ry
iteration # 3 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 3.8
negative rho (up, down): 1.931E-05 0.000E+00
total cpu time spent up to now is 8.0 secs
total energy = -185.53478269 Ry
Harris-Foulkes estimate = -185.56493349 Ry
estimated scf accuracy < 0.10048612 Ry
iteration # 4 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 2.8
negative rho (up, down): 1.784E-05 0.000E+00
total cpu time spent up to now is 9.2 secs
total energy = -185.54812560 Ry
Harris-Foulkes estimate = -185.54871175 Ry
estimated scf accuracy < 0.00137626 Ry
iteration # 5 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-06, avg # of iterations = 5.8
negative rho (up, down): 1.851E-05 0.000E+00
total cpu time spent up to now is 11.1 secs
total energy = -185.55026782 Ry
Harris-Foulkes estimate = -185.55054561 Ry
estimated scf accuracy < 0.00236467 Ry
iteration # 6 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-06, avg # of iterations = 2.3
negative rho (up, down): 2.147E-05 0.000E+00
total cpu time spent up to now is 12.3 secs
total energy = -185.55001656 Ry
Harris-Foulkes estimate = -185.55038279 Ry
estimated scf accuracy < 0.00138948 Ry
iteration # 7 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-06, avg # of iterations = 2.8
negative rho (up, down): 2.328E-05 0.000E+00
total cpu time spent up to now is 13.4 secs
total energy = -185.55012197 Ry
Harris-Foulkes estimate = -185.55014827 Ry
estimated scf accuracy < 0.00011928 Ry
iteration # 8 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.59E-07, avg # of iterations = 4.4
negative rho (up, down): 2.547E-05 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -185.55016592 Ry
Harris-Foulkes estimate = -185.55016853 Ry
estimated scf accuracy < 0.00001247 Ry
iteration # 9 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.80E-08, avg # of iterations = 3.0
negative rho (up, down): 2.594E-05 0.000E+00
total cpu time spent up to now is 16.1 secs
total energy = -185.55016743 Ry
Harris-Foulkes estimate = -185.55016828 Ry
estimated scf accuracy < 0.00000351 Ry
iteration # 10 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-08, avg # of iterations = 3.4
negative rho (up, down): 2.611E-05 0.000E+00
total cpu time spent up to now is 17.3 secs
total energy = -185.55016791 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 11 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-09, avg # of iterations = 2.9
negative rho (up, down): 2.617E-05 0.000E+00
total cpu time spent up to now is 18.4 secs
total energy = -185.55016793 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 12 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.45E-10, avg # of iterations = 3.8
negative rho (up, down): 2.618E-05 0.000E+00
total cpu time spent up to now is 19.8 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016799 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 13 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.74E-10, avg # of iterations = 1.6
negative rho (up, down): 2.618E-05 0.000E+00
total cpu time spent up to now is 20.7 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 14 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-10, avg # of iterations = 3.9
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 22.1 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 5.4E-09 Ry
iteration # 15 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-11, avg # of iterations = 1.6
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 23.1 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 16 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.27E-11, avg # of iterations = 3.2
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 24.4 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 6.3E-10 Ry
iteration # 17 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-12, avg # of iterations = 1.7
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 25.3 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 3.8E-10 Ry
iteration # 18 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.46E-12, avg # of iterations = 3.1
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 26.5 secs
total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 1.9E-10 Ry
iteration # 19 ecut= 35.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.37E-13, avg # of iterations = 2.6
negative rho (up, down): 2.619E-05 0.000E+00
total cpu time spent up to now is 27.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4835 PWs) bands (ev):
-66.8272 -40.9605 -40.7678 -40.7676 -19.9709 -18.6925 -11.4967 -8.5233
-8.5223 -7.6970 -7.4302 -7.4255 -5.9425
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
k = 0.0000 0.0962 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9557 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1783 -7.5900 -7.1022 -5.9948
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
k = 0.0000 0.1925 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8588 -40.7886 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1227 -7.9697 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.2887 0.0000 ( 4840 PWs) bands (ev):
-66.8094 -40.9486 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7231
-9.4672 -8.3962 -7.7103 -7.2597 -6.6509
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
k = 0.0000 0.3849 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9068 -40.8300 -18.6891 -18.1671 -11.1173 -10.0699
-9.8121 -8.7556 -7.5543 -7.2976 -6.8935
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
k = 0.0000 0.4811 0.0000 ( 4834 PWs) bands (ev):
-66.7939 -41.1012 -40.8936 -40.8451 -18.2968 -18.0138 -11.4903 -10.5109
-9.8970 -8.9891 -7.7410 -7.0110 -6.7277
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
k = 0.0000-0.5774 0.0000 ( 4812 PWs) bands (ev):
-66.7915 -41.1245 -40.8887 -40.8506 -18.1400 -17.9542 -11.6488 -10.6740
-9.9666 -9.0696 -7.8008 -6.9132 -6.5650
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
k = 0.0833 0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8204 -40.9468 -40.8365 -40.7850 -19.6771 -18.5704 -11.1727 -9.1177
-8.6010 -8.2249 -7.9652 -6.9157 -6.1380
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
k = 0.0833 0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9115 -40.8062 -19.3221 -18.4232 -10.8885 -9.5898
-9.1391 -8.5003 -7.9194 -6.9477 -6.4789
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
k = 0.0833 0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8308 -18.8709 -18.2376 -10.9107 -9.7849
-9.7711 -8.8547 -7.6741 -7.2376 -6.7753
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
k = 0.0833 0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0697 -40.8978 -40.8520 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5611 -7.5523 -6.6764
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
k = 0.0833 0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1115 -40.8888 -40.8641 -18.1468 -17.9490 -11.5115 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k = 0.1667 0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9762 -40.9158 -40.8370 -18.9358 -18.2620 -10.8074 -9.7362
-9.5651 -9.0862 -7.8883 -6.9867 -6.7170
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
k = 0.1667 0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0369 -40.9002 -40.8710 -18.5084 -18.0834 -10.9943 -10.2504
-9.6428 -9.1899 -8.1500 -7.2838 -6.6762
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
k = 0.1667 0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0799 -40.8969 -40.8888 -18.1603 -17.9387 -11.1892 -10.7697
-9.7369 -9.1110 -8.2767 -7.6438 -6.4299
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
k = 0.1667 0.5774 0.0000 ( 4820 PWs) bands (ev):
-66.7894 -41.0954 -40.9065 -40.8846 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0427 -8.2755 -7.8156 -6.2550
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
k = 0.2500 0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7915 -41.0588 -40.9186 -40.8888 -18.1670 -17.9335 -10.9941 -10.7983
-9.5241 -9.1371 -8.8168 -7.5706 -6.4516
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
k = 0.2500 0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0633 -40.9542 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9456 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.3333 0.5774 0.0000 ( 4788 PWs) bands (ev):
-66.7870 -41.0366 -40.9959 -40.8798 -17.8801 -17.7988 -11.2786 -10.4788
-9.9593 -9.4718 -8.7890 -8.0835 -5.9567
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
k =-0.0833 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9557 -40.7923 -40.7732 -19.8703 -18.6508 -11.3806 -8.7491
-8.4177 -8.1800 -7.5868 -7.1036 -5.9950
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
k = 0.0833 0.0481 0.0000 ( 4836 PWs) bands (ev):
-66.8248 -40.9557 -40.7922 -40.7733 -19.8703 -18.6507 -11.3806 -8.7498
-8.4169 -8.1784 -7.5899 -7.1023 -5.9948
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
k =-0.1667 0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8589 -40.7885 -19.5845 -18.5324 -11.0878 -9.2718
-8.8181 -8.1233 -7.9672 -7.0170 -6.2285
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
k = 0.1667 0.0962 0.0000 ( 4840 PWs) bands (ev):
-66.8183 -40.9426 -40.8588 -40.7886 -19.5846 -18.5322 -11.0880 -9.2725
-8.8164 -8.1227 -7.9696 -7.0168 -6.2277
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8094 -40.9487 -40.9247 -40.8093 -19.1619 -18.3586 -10.8743 -9.7224
-9.4683 -8.3941 -7.7107 -7.2596 -6.6525
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
k = 0.2500 0.1443 0.0000 ( 4840 PWs) bands (ev):
-66.8094 -40.9486 -40.9247 -40.8093 -19.1621 -18.3582 -10.8745 -9.7230
-9.4672 -8.3961 -7.7103 -7.2597 -6.6510
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
k =-0.3333 0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0373 -40.9067 -40.8299 -18.6887 -18.1677 -11.1173 -10.0700
-9.8112 -8.7539 -7.5549 -7.2976 -6.8954
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
k = 0.3333 0.1925 0.0000 ( 4816 PWs) bands (ev):
-66.8004 -41.0371 -40.9068 -40.8300 -18.6891 -18.1672 -11.1173 -10.0699
-9.8121 -8.7555 -7.5543 -7.2976 -6.8936
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
k =-0.4167 0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7939 -41.1013 -40.8936 -40.8450 -18.2963 -18.0146 -11.4906 -10.5102
-9.8960 -8.9876 -7.7422 -7.0106 -6.7294
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
k = 0.4167 0.2406 0.0000 ( 4834 PWs) bands (ev):
-66.7939 -41.1012 -40.8936 -40.8451 -18.2968 -18.0138 -11.4903 -10.5109
-9.8969 -8.9891 -7.7410 -7.0110 -6.7277
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
k = 0.5000-0.2887 0.0000 ( 4812 PWs) bands (ev):
-66.7915 -41.1246 -40.8887 -40.8505 -18.1394 -17.9551 -11.6493 -10.6730
-9.9656 -9.0681 -7.8023 -6.9127 -6.5665
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
k =-0.5000-0.2887 0.0000 ( 4812 PWs) bands (ev):
-66.7915 -41.1245 -40.8887 -40.8506 -18.1400 -17.9542 -11.6488 -10.6740
-9.9666 -9.0695 -7.8009 -6.9132 -6.5650
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
k =-0.0833 0.1443 0.0000 ( 4849 PWs) bands (ev):
-66.8204 -40.9468 -40.8366 -40.7849 -19.6770 -18.5705 -11.1726 -9.1169
-8.6030 -8.2257 -7.9625 -6.9162 -6.1387
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
k = 0.1667 0.0000 0.0000 ( 4849 PWs) bands (ev):
-66.8204 -40.9468 -40.8366 -40.7849 -19.6770 -18.5706 -11.1726 -9.1169
-8.6030 -8.2257 -7.9624 -6.9162 -6.1387
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
k =-0.0833 0.2406 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9116 -40.8062 -19.3220 -18.4233 -10.8884 -9.5892
-9.1396 -8.4996 -7.9196 -6.9474 -6.4799
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
k =-0.1667 0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9116 -40.8061 -19.3219 -18.4234 -10.8883 -9.5890
-9.1407 -8.4981 -7.9199 -6.9473 -6.4805
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
k = 0.2500 0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9116 -40.8062 -19.3220 -18.4233 -10.8884 -9.5892
-9.1397 -8.4995 -7.9197 -6.9474 -6.4800
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
k =-0.1667-0.1925 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9115 -40.8062 -19.3221 -18.4232 -10.8885 -9.5898
-9.1391 -8.5003 -7.9194 -6.9477 -6.4789
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
k = 0.2500-0.0481 0.0000 ( 4837 PWs) bands (ev):
-66.8127 -40.9313 -40.9116 -40.8061 -19.3219 -18.4235 -10.8883 -9.5889
-9.1407 -8.4981 -7.9199 -6.9473 -6.4805
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
k =-0.0833 0.3368 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8307 -18.8708 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6736 -7.2370 -6.7766
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
k =-0.2500 0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8307 -18.8706 -18.2381 -10.9105 -9.7850
-9.7702 -8.8538 -7.6743 -7.2373 -6.7773
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
k = 0.3333 0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8307 -18.8708 -18.2378 -10.9106 -9.7842
-9.7708 -8.8555 -7.6735 -7.2369 -6.7767
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
k =-0.2500-0.2406 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9968 -40.9133 -40.8308 -18.8709 -18.2376 -10.9107 -9.7849
-9.7711 -8.8547 -7.6741 -7.2376 -6.7753
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
k = 0.3333-0.0962 0.0000 ( 4832 PWs) bands (ev):
-66.8037 -40.9969 -40.9133 -40.8307 -18.8705 -18.2382 -10.9105 -9.7850
-9.7702 -8.8538 -7.6743 -7.2373 -6.7773
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
k =-0.0833 0.4330 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0698 -40.8978 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5605 -7.5513 -6.6775
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
k =-0.3333 0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0699 -40.8978 -40.8518 -18.4300 -18.0610 -11.2524 -10.3677
-9.7949 -9.0190 -7.5615 -7.5523 -6.6779
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
k = 0.4167 0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0698 -40.8978 -40.8519 -18.4304 -18.0604 -11.2522 -10.3678
-9.7959 -9.0206 -7.5605 -7.5513 -6.6775
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
k =-0.3333-0.2887 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0697 -40.8978 -40.8520 -18.4305 -18.0602 -11.2523 -10.3685
-9.7958 -9.0196 -7.5612 -7.5523 -6.6764
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
k = 0.4167-0.1443 0.0000 ( 4815 PWs) bands (ev):
-66.7960 -41.0699 -40.8977 -40.8518 -18.4300 -18.0610 -11.2524 -10.3676
-9.7949 -9.0190 -7.5615 -7.5523 -6.6779
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
k =-0.0833 0.5292 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1115 -40.8888 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0764 -7.7594 -7.4279 -6.4395
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
k =-0.4167 0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1116 -40.8887 -40.8640 -18.1463 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7610 -7.4283 -6.4401
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
k = 0.5000 0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1115 -40.8888 -40.8641 -18.1468 -17.9491 -11.5114 -10.7075
-9.9105 -9.0763 -7.7594 -7.4279 -6.4395
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
k =-0.4167-0.3368 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1115 -40.8888 -40.8641 -18.1468 -17.9491 -11.5115 -10.7078
-9.9104 -9.0759 -7.7597 -7.4284 -6.4391
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
k = 0.5000-0.1925 0.0000 ( 4834 PWs) bands (ev):
-66.7915 -41.1116 -40.8887 -40.8640 -18.1463 -17.9499 -11.5119 -10.7067
-9.9095 -9.0748 -7.7609 -7.4283 -6.4401
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
k =-0.1667 0.2887 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9763 -40.9157 -40.8369 -18.9356 -18.2624 -10.8073 -9.7354
-9.5643 -9.0866 -7.8885 -6.9861 -6.7185
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
k = 0.3333 0.0000 0.0000 ( 4820 PWs) bands (ev):
-66.8049 -40.9763 -40.9157 -40.8369 -18.9356 -18.2624 -10.8073 -9.7353
-9.5643 -9.0866 -7.8885 -6.9861 -6.7186
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
k =-0.1667 0.3849 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0370 -40.9002 -40.8709 -18.5082 -18.0838 -10.9941 -10.2490
-9.6426 -9.1912 -8.1497 -7.2831 -6.6771
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
k =-0.2500 0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0371 -40.9002 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1904 -8.1503 -7.2835 -6.6772
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
k = 0.4167 0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0370 -40.9002 -40.8709 -18.5081 -18.0838 -10.9941 -10.2490
-9.6426 -9.1912 -8.1497 -7.2831 -6.6772
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
k =-0.2500-0.3368 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0369 -40.9002 -40.8710 -18.5083 -18.0834 -10.9943 -10.2504
-9.6428 -9.1898 -8.1501 -7.2838 -6.6763
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
k = 0.4167-0.0481 0.0000 ( 4807 PWs) bands (ev):
-66.7972 -41.0371 -40.9002 -40.8708 -18.5080 -18.0840 -10.9942 -10.2491
-9.6420 -9.1905 -8.1503 -7.2835 -6.6773
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
k =-0.1667 0.4811 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0800 -40.8968 -40.8888 -18.1602 -17.9389 -11.1891 -10.7690
-9.7372 -9.1120 -8.2761 -7.6433 -6.4303
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
k =-0.3333 0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0801 -40.8968 -40.8888 -18.1599 -17.9394 -11.1894 -10.7685
-9.7362 -9.1109 -8.2766 -7.6444 -6.4305
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
k = 0.5000 0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0800 -40.8968 -40.8888 -18.1602 -17.9389 -11.1891 -10.7689
-9.7372 -9.1120 -8.2761 -7.6433 -6.4303
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
k =-0.3333-0.3849 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0799 -40.8969 -40.8888 -18.1603 -17.9387 -11.1893 -10.7697
-9.7369 -9.1110 -8.2767 -7.6439 -6.4299
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
k = 0.5000-0.0962 0.0000 ( 4806 PWs) bands (ev):
-66.7915 -41.0801 -40.8968 -40.8888 -18.1599 -17.9394 -11.1894 -10.7685
-9.7363 -9.1109 -8.2766 -7.6444 -6.4305
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
k =-0.4167 0.4330 0.0000 ( 4820 PWs) bands (ev):
-66.7894 -41.0956 -40.9064 -40.8846 -18.0230 -17.8828 -11.2604 -10.9571
-9.8506 -9.0417 -8.2755 -7.8170 -6.2555
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
k = 0.5833 0.1443 0.0000 ( 4820 PWs) bands (ev):
-66.7894 -41.0954 -40.9065 -40.8846 -18.0234 -17.8822 -11.2600 -10.9580
-9.8514 -9.0427 -8.2755 -7.8156 -6.2551
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
k =-0.2500 0.4330 0.0000 ( 4794 PWs) bands (ev):
-66.7915 -41.0590 -40.9185 -40.8888 -18.1667 -17.9339 -10.9940 -10.7972
-9.5242 -9.1378 -8.8163 -7.5704 -6.4518
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
k = 0.5000 0.0000 0.0000 ( 4794 PWs) bands (ev):
-66.7915 -41.0590 -40.9185 -40.8888 -18.1667 -17.9340 -10.9940 -10.7971
-9.5242 -9.1378 -8.8163 -7.5704 -6.4518
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
k =-0.2500 0.5292 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0634 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.3333 0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0635 -40.9541 -40.8822 -17.9558 -17.8387 -11.1347 -10.8683
-9.7209 -9.1230 -8.9454 -7.8976 -6.1453
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
k = 0.5833 0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0634 -40.9541 -40.8822 -17.9560 -17.8385 -11.1350 -10.8681
-9.7215 -9.1228 -8.9459 -7.8969 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k =-0.3333-0.4811 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0633 -40.9542 -40.8822 -17.9561 -17.8383 -11.1354 -10.8682
-9.7209 -9.1234 -8.9456 -7.8970 -6.1452
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000
k = 0.5833-0.0481 0.0000 ( 4798 PWs) bands (ev):
-66.7882 -41.0635 -40.9541 -40.8822 -17.9558 -17.8387 -11.1346 -10.8683
-9.7210 -9.1229 -8.9454 -7.8976 -6.1453
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
highest occupied level (ev): -5.9425
! total energy = -185.55016797 Ry
Harris-Foulkes estimate = -185.55016797 Ry
estimated scf accuracy < 1.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -2294.06214577 Ry
hartree contribution = 1142.23692301 Ry
xc contribution = -32.53908376 Ry
ewald contribution = 998.81413854 Ry
convergence has been achieved in 19 iterations
Writing output data file MoS2.save
init_run : 0.68s CPU 0.70s WALL ( 1 calls)
electrons : 26.06s CPU 27.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.40s CPU 0.41s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 74 calls)
wfcinit:wfcr : 0.38s CPU 0.39s WALL ( 74 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 22.21s CPU 22.80s WALL ( 20 calls)
sum_band : 3.26s CPU 3.37s WALL ( 20 calls)
v_of_rho : 0.15s CPU 0.16s WALL ( 20 calls)
v_h : 0.01s CPU 0.01s WALL ( 20 calls)
v_xc : 0.15s CPU 0.15s WALL ( 20 calls)
newd : 0.41s CPU 0.42s WALL ( 20 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 20 calls)
Called by c_bands:
init_us_2 : 0.37s CPU 0.38s WALL ( 3034 calls)
cegterg : 21.21s CPU 21.78s WALL ( 1480 calls)
Called by sum_band:
sum_band:bec : 0.02s CPU 0.02s WALL ( 1480 calls)
addusdens : 0.46s CPU 0.47s WALL ( 20 calls)
Called by *egterg:
h_psi : 14.93s CPU 15.40s WALL ( 6659 calls)
s_psi : 0.75s CPU 0.77s WALL ( 6659 calls)
g_psi : 0.05s CPU 0.06s WALL ( 5105 calls)
cdiaghg : 2.64s CPU 2.68s WALL ( 6511 calls)
cegterg:over : 1.49s CPU 1.53s WALL ( 5105 calls)
cegterg:upda : 0.51s CPU 0.51s WALL ( 5105 calls)
cegterg:last : 0.30s CPU 0.30s WALL ( 1576 calls)
Called by h_psi:
h_psi:pot : 14.88s CPU 15.35s WALL ( 6659 calls)
h_psi:calbec : 1.71s CPU 1.76s WALL ( 6659 calls)
vloc_psi : 12.04s CPU 12.42s WALL ( 6659 calls)
add_vuspsi : 1.12s CPU 1.14s WALL ( 6659 calls)
General routines
calbec : 2.22s CPU 2.30s WALL ( 8139 calls)
fft : 0.28s CPU 0.30s WALL ( 320 calls)
ffts : 0.01s CPU 0.01s WALL ( 40 calls)
fftw : 13.02s CPU 13.45s WALL ( 131556 calls)
interpolate : 0.02s CPU 0.02s WALL ( 40 calls)
Parallel routines
fft_scatt_xy : 0.75s CPU 0.77s WALL ( 131916 calls)
fft_scatt_yz : 5.01s CPU 5.19s WALL ( 131916 calls)
PWSCF : 28.65s CPU 39.37s WALL
This run was terminated on: 15:34: 0 7May2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
More information about the developers
mailing list