Hello everybody,
I'm experiencing a crash in ph.x but I cannot figure out the reason,
so I ask you some suggestion if possible, please.
I'm working on FCC Co with q-e/7.0 on CINECA cluster, if I use the
following input file without the line electron_phonon =
'interpolated', it runs smoothly, but with the electron_phonon spec it
crashes.
&inputph
verbosity='debug'
tr2_ph=1.0d-17
prefix='Co'
ldisp=.true.
epsil=.false.
lqdir=.true.
outdir='./tmp'
fildyn='Co.dyn'
fildvscf = 'dvscf'
electron_phonon = 'interpolated'
nq1=10, nq2=10, nq3=10,
!nk1=20, nk2=20, nk3=20
/
In the output file (attached) it looks the code runs until the
following point, which looks the first e-ph calc.
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.782369 [THz] = 26.097029 [cm-1]
freq ( 2) = 0.782369 [THz] = 26.097029 [cm-1]
freq ( 3) = 0.782369 [THz] = 26.097029 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 26.1 [cm-1] --> T_1u G_15 G_4- I
electron-phonon interaction ...
and in the output file of the run, I see a bunch of lines like the following
forrtl: severe (24): end-of-file during read, unit 40, file
/g100_scratch/userexternal/pgrazios/MatrixElements/Co_interp_fcc/./tmp/Co.a2Fsave
Image PC Routine Line Source
ph.x 0000000000FECD08 Unknown Unknown Unknown
ph.x 0000000001027ECA Unknown Unknown Unknown
ph.x 00000000004339EC elphsum_ 842 elphon.f90
ph.x 000000000040D3A6 do_phonon_ 143
do_phonon.f90
ph.x 000000000040754B MAIN__ 78 phonon.f90
ph.x 00000000004074A2 Unknown Unknown Unknown
libc-2.28.so 0000147385E7E493 __libc_start_main Unknown Unknown
ph.x 00000000004073AE Unknown Unknown Unknown
srun: error: r501n013: task 0: Exited with exit code 24
srun: launch/slurm: _step_signal: Terminating StepId=3470527.0
slurmstepd: error: *** STEP 3470527.0 ON r501n013 CANCELLED AT
2022-05-07T07:34:27 ***
forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
ph.x 0000000000FFBB1B Unknown Unknown Unknown
libpthread-2.28.s 000014B7002C3B20 Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700B10D6B Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700B04F87 Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700A806C3 Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700A57C51 Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700A3BACA Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700B1EDE5 Unknown Unknown Unknown
libmpi.so.12.0.0 000014B700A1AD6D MPI_Barrier Unknown Unknown
libmpifort.so.12. 000014B701DBC7BC pmpi_barrier Unknown Unknown
ph.x 0000000000DF3B97 bcast_integer_ 60
mp_base.f90
ph.x 0000000000DD22E8 mp_mp_mp_bcast_i1 443 mp.f90
ph.x 000000000042AD26 elphsum_ 845 elphon.f90
ph.x 000000000040D3A6 do_phonon_ 143
do_phonon.f90
ph.x 000000000040754B MAIN__ 78 phonon.f90
ph.x 00000000004074A2 Unknown Unknown Unknown
libc-2.28.so 000014B6FF76D493 __libc_start_main Unknown Unknown
ph.x 00000000004073AE Unknown Unknown Unknown
forrtl: error (78): process killed (SIGTERM)
The previous scf calc. has been done with PBE pseudopotential without
spin orbit.
Can you give me some hints on how to fix the problem, please?
Thanks
Patrizio
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
Program PHONON v.6.8 starts on 9May2022 at 1:18:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org";,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 384 processor cores
Number of MPI processes: 96
Threads/MPI process: 4
MPI processes distributed on 8 nodes
K-points division: npool = 48
R & G space division: proc/nbgrp/npool/nimage = 2
3034856 MiB available memory on the printing compute node when the environment starts
Reading input from ph_interp.in
Title line not specified: using 'default'.
Reading xml data from directory:
./tmp/Co.save/
file Co.pbesol-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 0 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 279 279 93 4327 4327 795
Max 280 280 94 4330 4330 796
Sum 559 559 187 8657 8657 1591
Using Slab Decomposition
Check: negative core charge= -0.000078
Reading collected, re-writing distributed wavefunctions
Dynamical matrices for (10,10,10) uniform grid of q-points
( 47 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.100000000 0.100000000 -0.100000000
3 -0.200000000 0.200000000 -0.200000000
4 -0.300000000 0.300000000 -0.300000000
5 -0.400000000 0.400000000 -0.400000000
6 0.500000000 -0.500000000 0.500000000
7 0.000000000 0.200000000 0.000000000
8 -0.100000000 0.300000000 -0.100000000
9 -0.200000000 0.400000000 -0.200000000
10 -0.300000000 0.500000000 -0.300000000
11 0.600000000 -0.400000000 0.600000000
12 0.500000000 -0.300000000 0.500000000
13 0.400000000 -0.200000000 0.400000000
14 0.300000000 -0.100000000 0.300000000
15 0.200000000 0.000000000 0.200000000
16 0.000000000 0.400000000 0.000000000
17 -0.100000000 0.500000000 -0.100000000
18 -0.200000000 0.600000000 -0.200000000
19 0.700000000 -0.300000000 0.700000000
20 0.600000000 -0.200000000 0.600000000
21 0.500000000 -0.100000000 0.500000000
22 0.400000000 0.000000000 0.400000000
23 0.000000000 0.600000000 0.000000000
24 -0.100000000 0.700000000 -0.100000000
25 0.800000000 -0.200000000 0.800000000
26 0.700000000 -0.100000000 0.700000000
27 0.600000000 -0.000000000 0.600000000
28 0.000000000 0.800000000 0.000000000
29 0.900000000 -0.100000000 0.900000000
30 0.800000000 0.000000000 0.800000000
31 0.000000000 -1.000000000 0.000000000
32 -0.200000000 0.400000000 0.000000000
33 -0.300000000 0.500000000 -0.100000000
34 0.600000000 -0.400000000 0.800000000
35 0.500000000 -0.300000000 0.700000000
36 -0.200000000 0.600000000 0.000000000
37 0.700000000 -0.300000000 0.900000000
38 0.600000000 -0.200000000 0.800000000
39 0.500000000 -0.100000000 0.700000000
40 0.400000000 0.000000000 0.600000000
41 0.800000000 -0.200000000 1.000000000
42 0.700000000 -0.100000000 0.900000000
43 0.600000000 0.000000000 0.800000000
44 -0.200000000 -1.000000000 0.000000000
45 0.600000000 -0.200000000 1.000000000
46 0.500000000 -0.100000000 0.900000000
47 -0.400000000 -1.000000000 0.000000000
autoval = 0.2681E+01
Irreps are as follows:
mode # 1
( -0.41868 0.00000 )
( -0.69780 0.00000 )
( -0.58119 0.00000 )
autoval = 0.2681E+01
Irreps are as follows:
mode # 2
( -0.85749 0.00000 )
( 0.51450 0.00000 )
( 0.00000 0.00000 )
autoval = 0.2681E+01
Irreps are as follows:
mode # 3
( -0.29902 0.00000 )
( -0.49836 0.00000 )
( 0.81377 0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 2
( -0.22196 0.00000 )
( -0.79146 0.00000 )
( -0.56950 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 3
( -0.78575 0.00000 )
( -0.20065 0.00000 )
( 0.58510 -0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 2
( -0.22196 0.00000 )
( -0.79146 0.00000 )
( -0.56950 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 3
( -0.78575 0.00000 )
( -0.20065 0.00000 )
( 0.58510 -0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 2
( -0.22196 0.00000 )
( -0.79146 0.00000 )
( -0.56950 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 3
( -0.78575 0.00000 )
( -0.20065 0.00000 )
( 0.58510 -0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 2
( -0.22196 0.00000 )
( -0.79146 0.00000 )
( -0.56950 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 3
( -0.78575 0.00000 )
( -0.20065 0.00000 )
( 0.58510 -0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.70711 0.00000 )
( 0.00000 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 3
( -0.40825 0.00000 )
( 0.40825 0.00000 )
( 0.81650 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70697 -0.01381 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( -0.70697 0.01381 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = 0.5400E+00
Irreps are as follows:
mode # 1
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 1
( 0.00000 -0.00000 )
( -1.00000 0.00000 )
( 0.00000 -0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 2
( -0.97319 0.00000 )
( 0.00000 -0.00000 )
( 0.22971 0.01166 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 3
( -0.23000 0.00000 )
( -0.00000 -0.00000 )
( -0.97194 -0.04936 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = 0.5400E+00
Irreps are as follows:
mode # 1
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 1
( 0.00000 -0.00000 )
( -1.00000 0.00000 )
( 0.00000 -0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 2
( -0.82805 0.00000 )
( -0.00000 -0.00000 )
( -0.56056 -0.01007 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 3
( -0.56065 -0.00000 )
( -0.00000 -0.00000 )
( 0.82792 0.01488 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = 0.5400E+00
Irreps are as follows:
mode # 1
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70697 -0.01381 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( -0.70697 0.01381 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 2
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 3
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
autoval = 0.5400E+00
Irreps are as follows:
mode # 1
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 3
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 2
( -0.72336 0.00000 )
( -0.00000 0.00000 )
( 0.69047 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 3
( -0.69047 0.00000 )
( -0.00000 0.00000 )
( -0.72336 0.00000 )
autoval = -.6158E+01
Irreps are as follows:
mode # 1
( -0.56372 0.00000 )
( 0.82594 -0.00690 )
( 0.00000 0.00000 )
autoval = -.2116E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
autoval = 0.1632E+02
Irreps are as follows:
mode # 3
( -0.82597 0.00000 )
( -0.56370 0.00471 )
( 0.00000 0.00000 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.8995E+01
Irreps are as follows:
mode # 1
( -0.46411 0.00000 )
( 0.62590 0.02343 )
( -0.62590 -0.02343 )
autoval = 0.2875E+01
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -0.70711 0.00000 )
( -0.70711 -0.00000 )
autoval = 0.1416E+02
Irreps are as follows:
mode # 3
( -0.88578 0.00000 )
( -0.32794 -0.01228 )
( 0.32794 0.01228 )
autoval = -.6158E+01
Irreps are as follows:
mode # 1
( -0.56372 0.00000 )
( 0.82594 -0.00690 )
( 0.00000 0.00000 )
autoval = -.2116E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
autoval = 0.1632E+02
Irreps are as follows:
mode # 3
( -0.82597 0.00000 )
( -0.56370 0.00471 )
( 0.00000 0.00000 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.2886E+01
Irreps are as follows:
mode # 1
( -0.24496 0.00000 )
( -0.00000 -0.00000 )
( -0.95112 -0.18805 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( 0.00000 -0.00000 )
autoval = 0.9945E+01
Irreps are as follows:
mode # 3
( -0.96953 0.00000 )
( 0.00000 0.00000 )
( 0.24031 0.04751 )
autoval = -.6158E+01
Irreps are as follows:
mode # 1
( -0.56372 0.00000 )
( 0.82594 -0.00690 )
( 0.00000 0.00000 )
autoval = -.2116E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
autoval = 0.1632E+02
Irreps are as follows:
mode # 3
( -0.82597 0.00000 )
( -0.56370 0.00471 )
( 0.00000 0.00000 )
autoval = -.9103E+01
Irreps are as follows:
mode # 1
( -0.48181 0.00000 )
( 0.68553 0.02297 )
( -0.54528 -0.00735 )
autoval = 0.7792E+00
Irreps are as follows:
mode # 2
( -0.28646 0.00000 )
( 0.45964 -0.08271 )
( 0.82900 -0.11219 )
autoval = 0.1637E+02
Irreps are as follows:
mode # 3
( -0.82813 0.00000 )
( -0.55783 0.01525 )
( 0.03048 0.04308 )
autoval = -.2886E+01
Irreps are as follows:
mode # 1
( -0.24496 0.00000 )
( -0.00000 -0.00000 )
( -0.95112 -0.18805 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( 0.00000 -0.00000 )
autoval = 0.9945E+01
Irreps are as follows:
mode # 3
( -0.96953 0.00000 )
( 0.00000 0.00000 )
( 0.24031 0.04751 )
autoval = -.2116E+01
Irreps are as follows:
mode # 1
( -0.00000 0.00000 )
( 0.00000 -0.00000 )
( -1.00000 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
autoval = 0.9175E+01
Irreps are as follows:
mode # 3
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
( 0.00000 0.00000 )
autoval = -.6158E+01
Irreps are as follows:
mode # 1
( -0.56372 0.00000 )
( 0.82594 -0.00690 )
( 0.00000 0.00000 )
autoval = -.2116E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
autoval = 0.1632E+02
Irreps are as follows:
mode # 3
( -0.82597 0.00000 )
( -0.56370 0.00471 )
( 0.00000 0.00000 )
autoval = -.8995E+01
Irreps are as follows:
mode # 1
( -0.46411 0.00000 )
( 0.62590 0.02343 )
( -0.62590 -0.02343 )
autoval = 0.2875E+01
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -0.70711 0.00000 )
( -0.70711 -0.00000 )
autoval = 0.1416E+02
Irreps are as follows:
mode # 3
( -0.88578 0.00000 )
( -0.32794 -0.01228 )
( 0.32794 0.01228 )
autoval = -.2116E+01
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( -0.00000 -0.00000 )
( -1.00000 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( 0.00000 -0.00000 )
( -1.00000 0.00000 )
( 0.00000 -0.00000 )
autoval = 0.9175E+01
Irreps are as follows:
mode # 3
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
( 0.00000 0.00000 )
Saving dvscf to file. Distribute only q points, not irreducible represetations.
Calculation of q = 0.0000000 0.0000000 0.0000000
default
bravais-lattice index = 2
lattice parameter (alat) = 6.3580 a.u.
unit-cell volume = 64.2542 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 100.0000 Ry
charge density cut-off = 400.0000 Ry
convergence threshold = 1.0E-17
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 6.35800 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) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Co 55.9300 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
49 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 )
isym = 2 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 2) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [1,0,0]
cryst. s( 3) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 5) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s( 6) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 6) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 90 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s( 7) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 90 deg rotation - cart. axis [0,-1,0]
cryst. s( 8) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s( 8) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(10) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 11 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(11) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(12) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(12) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 180 deg rotation - cart. axis [1,0,1]
cryst. s(13) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(13) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 14 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(14) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(14) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(15) = ( 0 1 -1 )
( 0 0 -1 )
( 1 0 -1 )
cart. s(15) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 16 180 deg rotation - cart. axis [-1,0,1]
cryst. s(16) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s(16) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( -1 0 1 )
( -1 1 0 )
( -1 0 0 )
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 18 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 19 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 1 0 -1 )
( 0 0 -1 )
( 0 1 -1 )
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 20 180 deg rotation - cart. axis [1,1,0]
cryst. s(20) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 0 -1 )
( 0 1 -1 )
( 1 0 -1 )
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 1 -1 0 )
( 0 -1 1 )
( 0 -1 0 )
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 25 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(25) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(25) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 26 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(26) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(26) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 27 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(27) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(27) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 28 120 deg rotation - cart. axis [1,-1,1]
cryst. s(28) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(28) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 29 90 deg rotation - cart. axis [0,0,1]
cryst. s(29) = ( 1 0 -1 )
( 1 0 0 )
( 1 -1 0 )
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(30) = ( 1 0 -1 )
( 0 1 -1 )
( 0 0 -1 )
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(31) = ( 0 -1 0 )
( 0 -1 1 )
( 1 -1 0 )
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(32) = ( -1 0 1 )
( -1 0 0 )
( -1 1 0 )
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 33 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(33) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(33) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 34 90 deg rotation - cart. axis [0,0,-1]
cryst. s(34) = ( 0 1 0 )
( 0 1 -1 )
( -1 1 0 )
cart. s(34) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 35 180 deg rotation - cart. axis [0,1,-1]
cryst. s(35) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(35) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 36 90 deg rotation - cart. axis [-1,0,0]
cryst. s(36) = ( 0 0 1 )
( -1 0 1 )
( 0 -1 1 )
cart. s(36) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 37 180 deg rotation - cart. axis [1,-1,0]
cryst. s(37) = ( -1 0 1 )
( 0 -1 1 )
( 0 0 1 )
cart. s(37) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(38) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(39) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(40) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(41) = ( 1 0 -1 )
( 1 -1 0 )
( 1 0 0 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( -1 0 1 )
( 0 0 1 )
( 0 -1 1 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 44 90 deg rotation - cart. axis [1,0,0]
cryst. s(44) = ( 1 -1 0 )
( 1 0 -1 )
( 1 0 0 )
cart. s(44) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 0 1 )
( 0 -1 1 )
( -1 0 1 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 46 180 deg rotation - cart. axis [0,1,1]
cryst. s(46) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s(46) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( -1 1 0 )
( 0 1 -1 )
( 0 1 0 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
This transformation sends q -> -q+G
isym = 49 identity
cryst. s(49) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(49) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 409.5824 ( 4330 G-vectors) FFT grid: ( 30, 30, 30)
number of k points= 256 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0002500
k( 2) = ( -0.0500000 0.0500000 -0.0500000), wk = 0.0020000
k( 3) = ( -0.1000000 0.1000000 -0.1000000), wk = 0.0020000
k( 4) = ( -0.1500000 0.1500000 -0.1500000), wk = 0.0020000
k( 5) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0020000
k( 6) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0020000
k( 7) = ( -0.3000000 0.3000000 -0.3000000), wk = 0.0020000
k( 8) = ( -0.3500000 0.3500000 -0.3500000), wk = 0.0020000
k( 9) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0020000
k( 10) = ( -0.4500000 0.4500000 -0.4500000), wk = 0.0020000
k( 11) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0010000
k( 12) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0015000
k( 13) = ( -0.0500000 0.1500000 -0.0500000), wk = 0.0060000
k( 14) = ( -0.1000000 0.2000000 -0.1000000), wk = 0.0060000
k( 15) = ( -0.1500000 0.2500000 -0.1500000), wk = 0.0060000
k( 16) = ( -0.2000000 0.3000000 -0.2000000), wk = 0.0060000
k( 17) = ( -0.2500000 0.3500000 -0.2500000), wk = 0.0060000
k( 18) = ( -0.3000000 0.4000000 -0.3000000), wk = 0.0060000
k( 19) = ( -0.3500000 0.4500000 -0.3500000), wk = 0.0060000
k( 20) = ( -0.4000000 0.5000000 -0.4000000), wk = 0.0060000
k( 21) = ( 0.5500000 -0.4500000 0.5500000), wk = 0.0060000
k( 22) = ( 0.5000000 -0.4000000 0.5000000), wk = 0.0060000
k( 23) = ( 0.4500000 -0.3500000 0.4500000), wk = 0.0060000
k( 24) = ( 0.4000000 -0.3000000 0.4000000), wk = 0.0060000
k( 25) = ( 0.3500000 -0.2500000 0.3500000), wk = 0.0060000
k( 26) = ( 0.3000000 -0.2000000 0.3000000), wk = 0.0060000
k( 27) = ( 0.2500000 -0.1500000 0.2500000), wk = 0.0060000
k( 28) = ( 0.2000000 -0.1000000 0.2000000), wk = 0.0060000
k( 29) = ( 0.1500000 -0.0500000 0.1500000), wk = 0.0060000
k( 30) = ( 0.1000000 -0.0000000 0.1000000), wk = 0.0030000
k( 31) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0015000
k( 32) = ( -0.0500000 0.2500000 -0.0500000), wk = 0.0060000
k( 33) = ( -0.1000000 0.3000000 -0.1000000), wk = 0.0060000
k( 34) = ( -0.1500000 0.3500000 -0.1500000), wk = 0.0060000
k( 35) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0060000
k( 36) = ( -0.2500000 0.4500000 -0.2500000), wk = 0.0060000
k( 37) = ( -0.3000000 0.5000000 -0.3000000), wk = 0.0060000
k( 38) = ( -0.3500000 0.5500000 -0.3500000), wk = 0.0060000
k( 39) = ( 0.6000000 -0.4000000 0.6000000), wk = 0.0060000
k( 40) = ( 0.5500000 -0.3500000 0.5500000), wk = 0.0060000
k( 41) = ( 0.5000000 -0.3000000 0.5000000), wk = 0.0060000
k( 42) = ( 0.4500000 -0.2500000 0.4500000), wk = 0.0060000
k( 43) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0060000
k( 44) = ( 0.3500000 -0.1500000 0.3500000), wk = 0.0060000
k( 45) = ( 0.3000000 -0.1000000 0.3000000), wk = 0.0060000
k( 46) = ( 0.2500000 -0.0500000 0.2500000), wk = 0.0060000
k( 47) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0030000
k( 48) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0015000
k( 49) = ( -0.0500000 0.3500000 -0.0500000), wk = 0.0060000
k( 50) = ( -0.1000000 0.4000000 -0.1000000), wk = 0.0060000
k( 51) = ( -0.1500000 0.4500000 -0.1500000), wk = 0.0060000
k( 52) = ( -0.2000000 0.5000000 -0.2000000), wk = 0.0060000
k( 53) = ( -0.2500000 0.5500000 -0.2500000), wk = 0.0060000
k( 54) = ( -0.3000000 0.6000000 -0.3000000), wk = 0.0060000
k( 55) = ( 0.6500000 -0.3500000 0.6500000), wk = 0.0060000
k( 56) = ( 0.6000000 -0.3000000 0.6000000), wk = 0.0060000
k( 57) = ( 0.5500000 -0.2500000 0.5500000), wk = 0.0060000
k( 58) = ( 0.5000000 -0.2000000 0.5000000), wk = 0.0060000
k( 59) = ( 0.4500000 -0.1500000 0.4500000), wk = 0.0060000
k( 60) = ( 0.4000000 -0.1000000 0.4000000), wk = 0.0060000
k( 61) = ( 0.3500000 -0.0500000 0.3500000), wk = 0.0060000
k( 62) = ( 0.3000000 -0.0000000 0.3000000), wk = 0.0030000
k( 63) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0015000
k( 64) = ( -0.0500000 0.4500000 -0.0500000), wk = 0.0060000
k( 65) = ( -0.1000000 0.5000000 -0.1000000), wk = 0.0060000
k( 66) = ( -0.1500000 0.5500000 -0.1500000), wk = 0.0060000
k( 67) = ( -0.2000000 0.6000000 -0.2000000), wk = 0.0060000
k( 68) = ( -0.2500000 0.6500000 -0.2500000), wk = 0.0060000
k( 69) = ( 0.7000000 -0.3000000 0.7000000), wk = 0.0060000
k( 70) = ( 0.6500000 -0.2500000 0.6500000), wk = 0.0060000
k( 71) = ( 0.6000000 -0.2000000 0.6000000), wk = 0.0060000
k( 72) = ( 0.5500000 -0.1500000 0.5500000), wk = 0.0060000
k( 73) = ( 0.5000000 -0.1000000 0.5000000), wk = 0.0060000
k( 74) = ( 0.4500000 -0.0500000 0.4500000), wk = 0.0060000
k( 75) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0030000
k( 76) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0015000
k( 77) = ( -0.0500000 0.5500000 -0.0500000), wk = 0.0060000
k( 78) = ( -0.1000000 0.6000000 -0.1000000), wk = 0.0060000
k( 79) = ( -0.1500000 0.6500000 -0.1500000), wk = 0.0060000
k( 80) = ( -0.2000000 0.7000000 -0.2000000), wk = 0.0060000
k( 81) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0060000
k( 82) = ( 0.7000000 -0.2000000 0.7000000), wk = 0.0060000
k( 83) = ( 0.6500000 -0.1500000 0.6500000), wk = 0.0060000
k( 84) = ( 0.6000000 -0.1000000 0.6000000), wk = 0.0060000
k( 85) = ( 0.5500000 -0.0500000 0.5500000), wk = 0.0060000
k( 86) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0030000
k( 87) = ( 0.0000000 0.6000000 0.0000000), wk = 0.0015000
k( 88) = ( -0.0500000 0.6500000 -0.0500000), wk = 0.0060000
k( 89) = ( -0.1000000 0.7000000 -0.1000000), wk = 0.0060000
k( 90) = ( -0.1500000 0.7500000 -0.1500000), wk = 0.0060000
k( 91) = ( 0.8000000 -0.2000000 0.8000000), wk = 0.0060000
k( 92) = ( 0.7500000 -0.1500000 0.7500000), wk = 0.0060000
k( 93) = ( 0.7000000 -0.1000000 0.7000000), wk = 0.0060000
k( 94) = ( 0.6500000 -0.0500000 0.6500000), wk = 0.0060000
k( 95) = ( 0.6000000 -0.0000000 0.6000000), wk = 0.0030000
k( 96) = ( 0.0000000 0.7000000 0.0000000), wk = 0.0015000
k( 97) = ( -0.0500000 0.7500000 -0.0500000), wk = 0.0060000
k( 98) = ( -0.1000000 0.8000000 -0.1000000), wk = 0.0060000
k( 99) = ( 0.8500000 -0.1500000 0.8500000), wk = 0.0060000
k( 100) = ( 0.8000000 -0.1000000 0.8000000), wk = 0.0060000
k( 101) = ( 0.7500000 -0.0500000 0.7500000), wk = 0.0060000
k( 102) = ( 0.7000000 0.0000000 0.7000000), wk = 0.0030000
k( 103) = ( 0.0000000 0.8000000 0.0000000), wk = 0.0015000
k( 104) = ( -0.0500000 0.8500000 -0.0500000), wk = 0.0060000
k( 105) = ( 0.9000000 -0.1000000 0.9000000), wk = 0.0060000
k( 106) = ( 0.8500000 -0.0500000 0.8500000), wk = 0.0060000
k( 107) = ( 0.8000000 0.0000000 0.8000000), wk = 0.0030000
k( 108) = ( 0.0000000 0.9000000 0.0000000), wk = 0.0015000
k( 109) = ( 0.9500000 -0.0500000 0.9500000), wk = 0.0060000
k( 110) = ( 0.9000000 0.0000000 0.9000000), wk = 0.0030000
k( 111) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0007500
k( 112) = ( -0.1000000 0.2000000 0.0000000), wk = 0.0060000
k( 113) = ( -0.1500000 0.2500000 -0.0500000), wk = 0.0120000
k( 114) = ( -0.2000000 0.3000000 -0.1000000), wk = 0.0120000
k( 115) = ( -0.2500000 0.3500000 -0.1500000), wk = 0.0120000
k( 116) = ( -0.3000000 0.4000000 -0.2000000), wk = 0.0120000
k( 117) = ( -0.3500000 0.4500000 -0.2500000), wk = 0.0120000
k( 118) = ( -0.4000000 0.5000000 -0.3000000), wk = 0.0120000
k( 119) = ( 0.5500000 -0.4500000 0.6500000), wk = 0.0120000
k( 120) = ( 0.5000000 -0.4000000 0.6000000), wk = 0.0060000
k( 121) = ( -0.1000000 0.3000000 0.0000000), wk = 0.0060000
k( 122) = ( -0.1500000 0.3500000 -0.0500000), wk = 0.0120000
k( 123) = ( -0.2000000 0.4000000 -0.1000000), wk = 0.0120000
k( 124) = ( -0.2500000 0.4500000 -0.1500000), wk = 0.0120000
k( 125) = ( -0.3000000 0.5000000 -0.2000000), wk = 0.0120000
k( 126) = ( -0.3500000 0.5500000 -0.2500000), wk = 0.0120000
k( 127) = ( 0.6000000 -0.4000000 0.7000000), wk = 0.0120000
k( 128) = ( 0.5500000 -0.3500000 0.6500000), wk = 0.0120000
k( 129) = ( 0.5000000 -0.3000000 0.6000000), wk = 0.0120000
k( 130) = ( 0.4500000 -0.2500000 0.5500000), wk = 0.0120000
k( 131) = ( 0.4000000 -0.2000000 0.5000000), wk = 0.0120000
k( 132) = ( 0.3500000 -0.1500000 0.4500000), wk = 0.0120000
k( 133) = ( 0.3000000 -0.1000000 0.4000000), wk = 0.0120000
k( 134) = ( 0.2500000 -0.0500000 0.3500000), wk = 0.0120000
k( 135) = ( 0.2000000 0.0000000 0.3000000), wk = 0.0060000
k( 136) = ( -0.1000000 0.4000000 0.0000000), wk = 0.0060000
k( 137) = ( -0.1500000 0.4500000 -0.0500000), wk = 0.0120000
k( 138) = ( -0.2000000 0.5000000 -0.1000000), wk = 0.0120000
k( 139) = ( -0.2500000 0.5500000 -0.1500000), wk = 0.0120000
k( 140) = ( -0.3000000 0.6000000 -0.2000000), wk = 0.0120000
k( 141) = ( 0.6500000 -0.3500000 0.7500000), wk = 0.0120000
k( 142) = ( 0.6000000 -0.3000000 0.7000000), wk = 0.0120000
k( 143) = ( 0.5500000 -0.2500000 0.6500000), wk = 0.0120000
k( 144) = ( 0.5000000 -0.2000000 0.6000000), wk = 0.0120000
k( 145) = ( 0.4500000 -0.1500000 0.5500000), wk = 0.0120000
k( 146) = ( 0.4000000 -0.1000000 0.5000000), wk = 0.0120000
k( 147) = ( 0.3500000 -0.0500000 0.4500000), wk = 0.0120000
k( 148) = ( 0.3000000 0.0000000 0.4000000), wk = 0.0060000
k( 149) = ( -0.1000000 0.5000000 0.0000000), wk = 0.0060000
k( 150) = ( -0.1500000 0.5500000 -0.0500000), wk = 0.0120000
k( 151) = ( -0.2000000 0.6000000 -0.1000000), wk = 0.0120000
k( 152) = ( -0.2500000 0.6500000 -0.1500000), wk = 0.0120000
k( 153) = ( 0.7000000 -0.3000000 0.8000000), wk = 0.0120000
k( 154) = ( 0.6500000 -0.2500000 0.7500000), wk = 0.0120000
k( 155) = ( 0.6000000 -0.2000000 0.7000000), wk = 0.0120000
k( 156) = ( 0.5500000 -0.1500000 0.6500000), wk = 0.0120000
k( 157) = ( 0.5000000 -0.1000000 0.6000000), wk = 0.0120000
k( 158) = ( 0.4500000 -0.0500000 0.5500000), wk = 0.0120000
k( 159) = ( 0.4000000 0.0000000 0.5000000), wk = 0.0060000
k( 160) = ( -0.1000000 0.6000000 0.0000000), wk = 0.0060000
k( 161) = ( -0.1500000 0.6500000 -0.0500000), wk = 0.0120000
k( 162) = ( -0.2000000 0.7000000 -0.1000000), wk = 0.0120000
k( 163) = ( 0.7500000 -0.2500000 0.8500000), wk = 0.0120000
k( 164) = ( 0.7000000 -0.2000000 0.8000000), wk = 0.0120000
k( 165) = ( 0.6500000 -0.1500000 0.7500000), wk = 0.0120000
k( 166) = ( 0.6000000 -0.1000000 0.7000000), wk = 0.0120000
k( 167) = ( 0.5500000 -0.0500000 0.6500000), wk = 0.0120000
k( 168) = ( 0.5000000 0.0000000 0.6000000), wk = 0.0060000
k( 169) = ( -0.1000000 0.7000000 -0.0000000), wk = 0.0060000
k( 170) = ( -0.1500000 0.7500000 -0.0500000), wk = 0.0120000
k( 171) = ( 0.8000000 -0.2000000 0.9000000), wk = 0.0120000
k( 172) = ( 0.7500000 -0.1500000 0.8500000), wk = 0.0120000
k( 173) = ( 0.7000000 -0.1000000 0.8000000), wk = 0.0120000
k( 174) = ( 0.6500000 -0.0500000 0.7500000), wk = 0.0120000
k( 175) = ( 0.6000000 -0.0000000 0.7000000), wk = 0.0060000
k( 176) = ( -0.1000000 0.8000000 0.0000000), wk = 0.0060000
k( 177) = ( 0.8500000 -0.1500000 0.9500000), wk = 0.0120000
k( 178) = ( 0.8000000 -0.1000000 0.9000000), wk = 0.0120000
k( 179) = ( 0.7500000 -0.0500000 0.8500000), wk = 0.0120000
k( 180) = ( 0.7000000 0.0000000 0.8000000), wk = 0.0060000
k( 181) = ( 0.9000000 -0.1000000 1.0000000), wk = 0.0060000
k( 182) = ( 0.8500000 -0.0500000 0.9500000), wk = 0.0120000
k( 183) = ( 0.8000000 0.0000000 0.9000000), wk = 0.0060000
k( 184) = ( -0.1000000 -1.0000000 -0.0000000), wk = 0.0030000
k( 185) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0060000
k( 186) = ( -0.2500000 0.4500000 -0.0500000), wk = 0.0120000
k( 187) = ( -0.3000000 0.5000000 -0.1000000), wk = 0.0120000
k( 188) = ( -0.3500000 0.5500000 -0.1500000), wk = 0.0120000
k( 189) = ( 0.6000000 -0.4000000 0.8000000), wk = 0.0120000
k( 190) = ( 0.5500000 -0.3500000 0.7500000), wk = 0.0120000
k( 191) = ( 0.5000000 -0.3000000 0.7000000), wk = 0.0060000
k( 192) = ( -0.2000000 0.5000000 0.0000000), wk = 0.0060000
k( 193) = ( -0.2500000 0.5500000 -0.0500000), wk = 0.0120000
k( 194) = ( -0.3000000 0.6000000 -0.1000000), wk = 0.0120000
k( 195) = ( 0.6500000 -0.3500000 0.8500000), wk = 0.0120000
k( 196) = ( 0.6000000 -0.3000000 0.8000000), wk = 0.0120000
k( 197) = ( 0.5500000 -0.2500000 0.7500000), wk = 0.0120000
k( 198) = ( 0.5000000 -0.2000000 0.7000000), wk = 0.0120000
k( 199) = ( 0.4500000 -0.1500000 0.6500000), wk = 0.0120000
k( 200) = ( 0.4000000 -0.1000000 0.6000000), wk = 0.0120000
k( 201) = ( 0.3500000 -0.0500000 0.5500000), wk = 0.0120000
k( 202) = ( 0.3000000 -0.0000000 0.5000000), wk = 0.0060000
k( 203) = ( -0.2000000 0.6000000 0.0000000), wk = 0.0060000
k( 204) = ( -0.2500000 0.6500000 -0.0500000), wk = 0.0120000
k( 205) = ( 0.7000000 -0.3000000 0.9000000), wk = 0.0120000
k( 206) = ( 0.6500000 -0.2500000 0.8500000), wk = 0.0120000
k( 207) = ( 0.6000000 -0.2000000 0.8000000), wk = 0.0120000
k( 208) = ( 0.5500000 -0.1500000 0.7500000), wk = 0.0120000
k( 209) = ( 0.5000000 -0.1000000 0.7000000), wk = 0.0120000
k( 210) = ( 0.4500000 -0.0500000 0.6500000), wk = 0.0120000
k( 211) = ( 0.4000000 0.0000000 0.6000000), wk = 0.0060000
k( 212) = ( -0.2000000 0.7000000 -0.0000000), wk = 0.0060000
k( 213) = ( 0.7500000 -0.2500000 0.9500000), wk = 0.0120000
k( 214) = ( 0.7000000 -0.2000000 0.9000000), wk = 0.0120000
k( 215) = ( 0.6500000 -0.1500000 0.8500000), wk = 0.0120000
k( 216) = ( 0.6000000 -0.1000000 0.8000000), wk = 0.0120000
k( 217) = ( 0.5500000 -0.0500000 0.7500000), wk = 0.0120000
k( 218) = ( 0.5000000 -0.0000000 0.7000000), wk = 0.0060000
k( 219) = ( 0.8000000 -0.2000000 1.0000000), wk = 0.0060000
k( 220) = ( 0.7500000 -0.1500000 0.9500000), wk = 0.0120000
k( 221) = ( 0.7000000 -0.1000000 0.9000000), wk = 0.0120000
k( 222) = ( 0.6500000 -0.0500000 0.8500000), wk = 0.0120000
k( 223) = ( 0.6000000 0.0000000 0.8000000), wk = 0.0060000
k( 224) = ( 0.8000000 -0.1000000 1.0000000), wk = 0.0060000
k( 225) = ( 0.7500000 -0.0500000 0.9500000), wk = 0.0120000
k( 226) = ( 0.7000000 0.0000000 0.9000000), wk = 0.0060000
k( 227) = ( -0.2000000 -1.0000000 0.0000000), wk = 0.0030000
k( 228) = ( -0.3000000 0.6000000 -0.0000000), wk = 0.0060000
k( 229) = ( 0.6500000 -0.3500000 0.9500000), wk = 0.0120000
k( 230) = ( 0.6000000 -0.3000000 0.9000000), wk = 0.0120000
k( 231) = ( 0.5500000 -0.2500000 0.8500000), wk = 0.0120000
k( 232) = ( 0.5000000 -0.2000000 0.8000000), wk = 0.0060000
k( 233) = ( 0.7000000 -0.3000000 1.0000000), wk = 0.0060000
k( 234) = ( 0.6500000 -0.2500000 0.9500000), wk = 0.0120000
k( 235) = ( 0.6000000 -0.2000000 0.9000000), wk = 0.0120000
k( 236) = ( 0.5500000 -0.1500000 0.8500000), wk = 0.0120000
k( 237) = ( 0.5000000 -0.1000000 0.8000000), wk = 0.0120000
k( 238) = ( 0.4500000 -0.0500000 0.7500000), wk = 0.0120000
k( 239) = ( 0.4000000 0.0000000 0.7000000), wk = 0.0060000
k( 240) = ( 0.7000000 -0.2000000 1.0000000), wk = 0.0060000
k( 241) = ( 0.6500000 -0.1500000 0.9500000), wk = 0.0120000
k( 242) = ( 0.6000000 -0.1000000 0.9000000), wk = 0.0120000
k( 243) = ( 0.5500000 -0.0500000 0.8500000), wk = 0.0120000
k( 244) = ( 0.5000000 0.0000000 0.8000000), wk = 0.0060000
k( 245) = ( 0.7000000 -0.1000000 1.0000000), wk = 0.0060000
k( 246) = ( 0.6500000 -0.0500000 0.9500000), wk = 0.0120000
k( 247) = ( 0.6000000 0.0000000 0.9000000), wk = 0.0060000
k( 248) = ( -0.3000000 -1.0000000 0.0000000), wk = 0.0030000
k( 249) = ( 0.6000000 -0.2000000 1.0000000), wk = 0.0060000
k( 250) = ( 0.5500000 -0.1500000 0.9500000), wk = 0.0120000
k( 251) = ( 0.5000000 -0.1000000 0.9000000), wk = 0.0060000
k( 252) = ( 0.6000000 -0.1000000 1.0000000), wk = 0.0060000
k( 253) = ( 0.5500000 -0.0500000 0.9500000), wk = 0.0120000
k( 254) = ( 0.5000000 0.0000000 0.9000000), wk = 0.0060000
k( 255) = ( -0.4000000 -1.0000000 0.0000000), wk = 0.0030000
k( 256) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0015000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0002500
k( 2) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0020000
k( 3) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000
k( 4) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0020000
k( 5) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000
k( 6) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0020000
k( 7) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000
k( 8) = ( 0.0000000 0.0000000 0.3500000), wk = 0.0020000
k( 9) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000
k( 10) = ( 0.0000000 0.0000000 0.4500000), wk = 0.0020000
k( 11) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000
k( 12) = ( 0.0000000 0.0500000 0.0500000), wk = 0.0015000
k( 13) = ( 0.0000000 0.0500000 0.1000000), wk = 0.0060000
k( 14) = ( 0.0000000 0.0500000 0.1500000), wk = 0.0060000
k( 15) = ( 0.0000000 0.0500000 0.2000000), wk = 0.0060000
k( 16) = ( 0.0000000 0.0500000 0.2500000), wk = 0.0060000
k( 17) = ( 0.0000000 0.0500000 0.3000000), wk = 0.0060000
k( 18) = ( 0.0000000 0.0500000 0.3500000), wk = 0.0060000
k( 19) = ( 0.0000000 0.0500000 0.4000000), wk = 0.0060000
k( 20) = ( 0.0000000 0.0500000 0.4500000), wk = 0.0060000
k( 21) = ( 0.0000000 0.0500000 -0.5000000), wk = 0.0060000
k( 22) = ( 0.0000000 0.0500000 -0.4500000), wk = 0.0060000
k( 23) = ( 0.0000000 0.0500000 -0.4000000), wk = 0.0060000
k( 24) = ( 0.0000000 0.0500000 -0.3500000), wk = 0.0060000
k( 25) = ( 0.0000000 0.0500000 -0.3000000), wk = 0.0060000
k( 26) = ( 0.0000000 0.0500000 -0.2500000), wk = 0.0060000
k( 27) = ( 0.0000000 0.0500000 -0.2000000), wk = 0.0060000
k( 28) = ( 0.0000000 0.0500000 -0.1500000), wk = 0.0060000
k( 29) = ( 0.0000000 0.0500000 -0.1000000), wk = 0.0060000
k( 30) = ( 0.0000000 0.0500000 -0.0500000), wk = 0.0030000
k( 31) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0015000
k( 32) = ( 0.0000000 0.1000000 0.1500000), wk = 0.0060000
k( 33) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000
k( 34) = ( 0.0000000 0.1000000 0.2500000), wk = 0.0060000
k( 35) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000
k( 36) = ( 0.0000000 0.1000000 0.3500000), wk = 0.0060000
k( 37) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000
k( 38) = ( 0.0000000 0.1000000 0.4500000), wk = 0.0060000
k( 39) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000
k( 40) = ( 0.0000000 0.1000000 -0.4500000), wk = 0.0060000
k( 41) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000
k( 42) = ( 0.0000000 0.1000000 -0.3500000), wk = 0.0060000
k( 43) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000
k( 44) = ( 0.0000000 0.1000000 -0.2500000), wk = 0.0060000
k( 45) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000
k( 46) = ( 0.0000000 0.1000000 -0.1500000), wk = 0.0060000
k( 47) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0030000
k( 48) = ( 0.0000000 0.1500000 0.1500000), wk = 0.0015000
k( 49) = ( 0.0000000 0.1500000 0.2000000), wk = 0.0060000
k( 50) = ( 0.0000000 0.1500000 0.2500000), wk = 0.0060000
k( 51) = ( 0.0000000 0.1500000 0.3000000), wk = 0.0060000
k( 52) = ( 0.0000000 0.1500000 0.3500000), wk = 0.0060000
k( 53) = ( 0.0000000 0.1500000 0.4000000), wk = 0.0060000
k( 54) = ( 0.0000000 0.1500000 0.4500000), wk = 0.0060000
k( 55) = ( 0.0000000 0.1500000 -0.5000000), wk = 0.0060000
k( 56) = ( 0.0000000 0.1500000 -0.4500000), wk = 0.0060000
k( 57) = ( 0.0000000 0.1500000 -0.4000000), wk = 0.0060000
k( 58) = ( 0.0000000 0.1500000 -0.3500000), wk = 0.0060000
k( 59) = ( 0.0000000 0.1500000 -0.3000000), wk = 0.0060000
k( 60) = ( 0.0000000 0.1500000 -0.2500000), wk = 0.0060000
k( 61) = ( 0.0000000 0.1500000 -0.2000000), wk = 0.0060000
k( 62) = ( 0.0000000 0.1500000 -0.1500000), wk = 0.0030000
k( 63) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0015000
k( 64) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0060000
k( 65) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000
k( 66) = ( 0.0000000 0.2000000 0.3500000), wk = 0.0060000
k( 67) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000
k( 68) = ( 0.0000000 0.2000000 0.4500000), wk = 0.0060000
k( 69) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000
k( 70) = ( 0.0000000 0.2000000 -0.4500000), wk = 0.0060000
k( 71) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000
k( 72) = ( 0.0000000 0.2000000 -0.3500000), wk = 0.0060000
k( 73) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000
k( 74) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0060000
k( 75) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0030000
k( 76) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0015000
k( 77) = ( 0.0000000 0.2500000 0.3000000), wk = 0.0060000
k( 78) = ( 0.0000000 0.2500000 0.3500000), wk = 0.0060000
k( 79) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0060000
k( 80) = ( 0.0000000 0.2500000 0.4500000), wk = 0.0060000
k( 81) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0060000
k( 82) = ( 0.0000000 0.2500000 -0.4500000), wk = 0.0060000
k( 83) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0060000
k( 84) = ( 0.0000000 0.2500000 -0.3500000), wk = 0.0060000
k( 85) = ( 0.0000000 0.2500000 -0.3000000), wk = 0.0060000
k( 86) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0030000
k( 87) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0015000
k( 88) = ( 0.0000000 0.3000000 0.3500000), wk = 0.0060000
k( 89) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000
k( 90) = ( 0.0000000 0.3000000 0.4500000), wk = 0.0060000
k( 91) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000
k( 92) = ( 0.0000000 0.3000000 -0.4500000), wk = 0.0060000
k( 93) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000
k( 94) = ( 0.0000000 0.3000000 -0.3500000), wk = 0.0060000
k( 95) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0030000
k( 96) = ( 0.0000000 0.3500000 0.3500000), wk = 0.0015000
k( 97) = ( 0.0000000 0.3500000 0.4000000), wk = 0.0060000
k( 98) = ( 0.0000000 0.3500000 0.4500000), wk = 0.0060000
k( 99) = ( 0.0000000 0.3500000 -0.5000000), wk = 0.0060000
k( 100) = ( 0.0000000 0.3500000 -0.4500000), wk = 0.0060000
k( 101) = ( 0.0000000 0.3500000 -0.4000000), wk = 0.0060000
k( 102) = ( 0.0000000 0.3500000 -0.3500000), wk = 0.0030000
k( 103) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0015000
k( 104) = ( 0.0000000 0.4000000 0.4500000), wk = 0.0060000
k( 105) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000
k( 106) = ( 0.0000000 0.4000000 -0.4500000), wk = 0.0060000
k( 107) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0030000
k( 108) = ( 0.0000000 0.4500000 0.4500000), wk = 0.0015000
k( 109) = ( 0.0000000 0.4500000 -0.5000000), wk = 0.0060000
k( 110) = ( 0.0000000 0.4500000 -0.4500000), wk = 0.0030000
k( 111) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0007500
k( 112) = ( 0.0500000 0.1000000 0.1500000), wk = 0.0060000
k( 113) = ( 0.0500000 0.1000000 0.2000000), wk = 0.0120000
k( 114) = ( 0.0500000 0.1000000 0.2500000), wk = 0.0120000
k( 115) = ( 0.0500000 0.1000000 0.3000000), wk = 0.0120000
k( 116) = ( 0.0500000 0.1000000 0.3500000), wk = 0.0120000
k( 117) = ( 0.0500000 0.1000000 0.4000000), wk = 0.0120000
k( 118) = ( 0.0500000 0.1000000 0.4500000), wk = 0.0120000
k( 119) = ( 0.0500000 0.1000000 -0.5000000), wk = 0.0120000
k( 120) = ( 0.0500000 0.1000000 -0.4500000), wk = 0.0060000
k( 121) = ( 0.0500000 0.1500000 0.2000000), wk = 0.0060000
k( 122) = ( 0.0500000 0.1500000 0.2500000), wk = 0.0120000
k( 123) = ( 0.0500000 0.1500000 0.3000000), wk = 0.0120000
k( 124) = ( 0.0500000 0.1500000 0.3500000), wk = 0.0120000
k( 125) = ( 0.0500000 0.1500000 0.4000000), wk = 0.0120000
k( 126) = ( 0.0500000 0.1500000 0.4500000), wk = 0.0120000
k( 127) = ( 0.0500000 0.1500000 -0.5000000), wk = 0.0120000
k( 128) = ( 0.0500000 0.1500000 -0.4500000), wk = 0.0120000
k( 129) = ( 0.0500000 0.1500000 -0.4000000), wk = 0.0120000
k( 130) = ( 0.0500000 0.1500000 -0.3500000), wk = 0.0120000
k( 131) = ( 0.0500000 0.1500000 -0.3000000), wk = 0.0120000
k( 132) = ( 0.0500000 0.1500000 -0.2500000), wk = 0.0120000
k( 133) = ( 0.0500000 0.1500000 -0.2000000), wk = 0.0120000
k( 134) = ( 0.0500000 0.1500000 -0.1500000), wk = 0.0120000
k( 135) = ( 0.0500000 0.1500000 -0.1000000), wk = 0.0060000
k( 136) = ( 0.0500000 0.2000000 0.2500000), wk = 0.0060000
k( 137) = ( 0.0500000 0.2000000 0.3000000), wk = 0.0120000
k( 138) = ( 0.0500000 0.2000000 0.3500000), wk = 0.0120000
k( 139) = ( 0.0500000 0.2000000 0.4000000), wk = 0.0120000
k( 140) = ( 0.0500000 0.2000000 0.4500000), wk = 0.0120000
k( 141) = ( 0.0500000 0.2000000 -0.5000000), wk = 0.0120000
k( 142) = ( 0.0500000 0.2000000 -0.4500000), wk = 0.0120000
k( 143) = ( 0.0500000 0.2000000 -0.4000000), wk = 0.0120000
k( 144) = ( 0.0500000 0.2000000 -0.3500000), wk = 0.0120000
k( 145) = ( 0.0500000 0.2000000 -0.3000000), wk = 0.0120000
k( 146) = ( 0.0500000 0.2000000 -0.2500000), wk = 0.0120000
k( 147) = ( 0.0500000 0.2000000 -0.2000000), wk = 0.0120000
k( 148) = ( 0.0500000 0.2000000 -0.1500000), wk = 0.0060000
k( 149) = ( 0.0500000 0.2500000 0.3000000), wk = 0.0060000
k( 150) = ( 0.0500000 0.2500000 0.3500000), wk = 0.0120000
k( 151) = ( 0.0500000 0.2500000 0.4000000), wk = 0.0120000
k( 152) = ( 0.0500000 0.2500000 0.4500000), wk = 0.0120000
k( 153) = ( 0.0500000 0.2500000 -0.5000000), wk = 0.0120000
k( 154) = ( 0.0500000 0.2500000 -0.4500000), wk = 0.0120000
k( 155) = ( 0.0500000 0.2500000 -0.4000000), wk = 0.0120000
k( 156) = ( 0.0500000 0.2500000 -0.3500000), wk = 0.0120000
k( 157) = ( 0.0500000 0.2500000 -0.3000000), wk = 0.0120000
k( 158) = ( 0.0500000 0.2500000 -0.2500000), wk = 0.0120000
k( 159) = ( 0.0500000 0.2500000 -0.2000000), wk = 0.0060000
k( 160) = ( 0.0500000 0.3000000 0.3500000), wk = 0.0060000
k( 161) = ( 0.0500000 0.3000000 0.4000000), wk = 0.0120000
k( 162) = ( 0.0500000 0.3000000 0.4500000), wk = 0.0120000
k( 163) = ( 0.0500000 0.3000000 -0.5000000), wk = 0.0120000
k( 164) = ( 0.0500000 0.3000000 -0.4500000), wk = 0.0120000
k( 165) = ( 0.0500000 0.3000000 -0.4000000), wk = 0.0120000
k( 166) = ( 0.0500000 0.3000000 -0.3500000), wk = 0.0120000
k( 167) = ( 0.0500000 0.3000000 -0.3000000), wk = 0.0120000
k( 168) = ( 0.0500000 0.3000000 -0.2500000), wk = 0.0060000
k( 169) = ( 0.0500000 0.3500000 0.4000000), wk = 0.0060000
k( 170) = ( 0.0500000 0.3500000 0.4500000), wk = 0.0120000
k( 171) = ( 0.0500000 0.3500000 -0.5000000), wk = 0.0120000
k( 172) = ( 0.0500000 0.3500000 -0.4500000), wk = 0.0120000
k( 173) = ( 0.0500000 0.3500000 -0.4000000), wk = 0.0120000
k( 174) = ( 0.0500000 0.3500000 -0.3500000), wk = 0.0120000
k( 175) = ( 0.0500000 0.3500000 -0.3000000), wk = 0.0060000
k( 176) = ( 0.0500000 0.4000000 0.4500000), wk = 0.0060000
k( 177) = ( 0.0500000 0.4000000 -0.5000000), wk = 0.0120000
k( 178) = ( 0.0500000 0.4000000 -0.4500000), wk = 0.0120000
k( 179) = ( 0.0500000 0.4000000 -0.4000000), wk = 0.0120000
k( 180) = ( 0.0500000 0.4000000 -0.3500000), wk = 0.0060000
k( 181) = ( 0.0500000 0.4500000 -0.5000000), wk = 0.0060000
k( 182) = ( 0.0500000 0.4500000 -0.4500000), wk = 0.0120000
k( 183) = ( 0.0500000 0.4500000 -0.4000000), wk = 0.0060000
k( 184) = ( 0.0500000 -0.5000000 -0.4500000), wk = 0.0030000
k( 185) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0060000
k( 186) = ( 0.1000000 0.2000000 0.3500000), wk = 0.0120000
k( 187) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000
k( 188) = ( 0.1000000 0.2000000 0.4500000), wk = 0.0120000
k( 189) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000
k( 190) = ( 0.1000000 0.2000000 -0.4500000), wk = 0.0120000
k( 191) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000
k( 192) = ( 0.1000000 0.2500000 0.3500000), wk = 0.0060000
k( 193) = ( 0.1000000 0.2500000 0.4000000), wk = 0.0120000
k( 194) = ( 0.1000000 0.2500000 0.4500000), wk = 0.0120000
k( 195) = ( 0.1000000 0.2500000 -0.5000000), wk = 0.0120000
k( 196) = ( 0.1000000 0.2500000 -0.4500000), wk = 0.0120000
k( 197) = ( 0.1000000 0.2500000 -0.4000000), wk = 0.0120000
k( 198) = ( 0.1000000 0.2500000 -0.3500000), wk = 0.0120000
k( 199) = ( 0.1000000 0.2500000 -0.3000000), wk = 0.0120000
k( 200) = ( 0.1000000 0.2500000 -0.2500000), wk = 0.0120000
k( 201) = ( 0.1000000 0.2500000 -0.2000000), wk = 0.0120000
k( 202) = ( 0.1000000 0.2500000 -0.1500000), wk = 0.0060000
k( 203) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0060000
k( 204) = ( 0.1000000 0.3000000 0.4500000), wk = 0.0120000
k( 205) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000
k( 206) = ( 0.1000000 0.3000000 -0.4500000), wk = 0.0120000
k( 207) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000
k( 208) = ( 0.1000000 0.3000000 -0.3500000), wk = 0.0120000
k( 209) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000
k( 210) = ( 0.1000000 0.3000000 -0.2500000), wk = 0.0120000
k( 211) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0060000
k( 212) = ( 0.1000000 0.3500000 0.4500000), wk = 0.0060000
k( 213) = ( 0.1000000 0.3500000 -0.5000000), wk = 0.0120000
k( 214) = ( 0.1000000 0.3500000 -0.4500000), wk = 0.0120000
k( 215) = ( 0.1000000 0.3500000 -0.4000000), wk = 0.0120000
k( 216) = ( 0.1000000 0.3500000 -0.3500000), wk = 0.0120000
k( 217) = ( 0.1000000 0.3500000 -0.3000000), wk = 0.0120000
k( 218) = ( 0.1000000 0.3500000 -0.2500000), wk = 0.0060000
k( 219) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0060000
k( 220) = ( 0.1000000 0.4000000 -0.4500000), wk = 0.0120000
k( 221) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000
k( 222) = ( 0.1000000 0.4000000 -0.3500000), wk = 0.0120000
k( 223) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0060000
k( 224) = ( 0.1000000 0.4500000 -0.4500000), wk = 0.0060000
k( 225) = ( 0.1000000 0.4500000 -0.4000000), wk = 0.0120000
k( 226) = ( 0.1000000 0.4500000 -0.3500000), wk = 0.0060000
k( 227) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0030000
k( 228) = ( 0.1500000 0.3000000 0.4500000), wk = 0.0060000
k( 229) = ( 0.1500000 0.3000000 -0.5000000), wk = 0.0120000
k( 230) = ( 0.1500000 0.3000000 -0.4500000), wk = 0.0120000
k( 231) = ( 0.1500000 0.3000000 -0.4000000), wk = 0.0120000
k( 232) = ( 0.1500000 0.3000000 -0.3500000), wk = 0.0060000
k( 233) = ( 0.1500000 0.3500000 -0.5000000), wk = 0.0060000
k( 234) = ( 0.1500000 0.3500000 -0.4500000), wk = 0.0120000
k( 235) = ( 0.1500000 0.3500000 -0.4000000), wk = 0.0120000
k( 236) = ( 0.1500000 0.3500000 -0.3500000), wk = 0.0120000
k( 237) = ( 0.1500000 0.3500000 -0.3000000), wk = 0.0120000
k( 238) = ( 0.1500000 0.3500000 -0.2500000), wk = 0.0120000
k( 239) = ( 0.1500000 0.3500000 -0.2000000), wk = 0.0060000
k( 240) = ( 0.1500000 0.4000000 -0.4500000), wk = 0.0060000
k( 241) = ( 0.1500000 0.4000000 -0.4000000), wk = 0.0120000
k( 242) = ( 0.1500000 0.4000000 -0.3500000), wk = 0.0120000
k( 243) = ( 0.1500000 0.4000000 -0.3000000), wk = 0.0120000
k( 244) = ( 0.1500000 0.4000000 -0.2500000), wk = 0.0060000
k( 245) = ( 0.1500000 0.4500000 -0.4000000), wk = 0.0060000
k( 246) = ( 0.1500000 0.4500000 -0.3500000), wk = 0.0120000
k( 247) = ( 0.1500000 0.4500000 -0.3000000), wk = 0.0060000
k( 248) = ( 0.1500000 -0.5000000 -0.3500000), wk = 0.0030000
k( 249) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0060000
k( 250) = ( 0.2000000 0.4000000 -0.3500000), wk = 0.0120000
k( 251) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000
k( 252) = ( 0.2000000 0.4500000 -0.3500000), wk = 0.0060000
k( 253) = ( 0.2000000 0.4500000 -0.3000000), wk = 0.0120000
k( 254) = ( 0.2000000 0.4500000 -0.2500000), wk = 0.0060000
k( 255) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0030000
k( 256) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0015000
PseudoPot. # 1 for Co read from file:
./Co.pbesol-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: 8e7c4c01ca23cf0a005470beee05143a
Pseudo is Projector augmented-wave + core cor, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
point group O_h (m-3m)
there are 10 classes
the character table:
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
8C3 17 28 18 19 22 24 23 21
3C2 3 10 11
6C4 7 8 44 36 29 34
6C2' 13 16 46 35 20 37
i 9
8S6 25 41 43 42 45 47 48 27
3s_h 2 5 4
6S4 14 15 40 39 32 31
6s_d 6 12 33 38 26 30
Atomic displacements:
There are 1 irreducible representations
Representation 1 3 modes - To be done
Irreps are as follows:
mode # 1 mode # 2 mode # 3
( -0.41868 0.00000 ) ( -0.85749 0.00000 ) ( -0.29902 0.00000 )
( -0.69780 0.00000 ) ( 0.51450 0.00000 ) ( -0.49836 0.00000 )
( -0.58119 0.00000 ) ( 0.00000 0.00000 ) ( 0.81377 0.00000 )
Alpha used in Ewald sum = 2.8000
PHONON : 6.65s CPU 3.38s WALL
Representation # 1 modes # 1 2 3
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = 2.2058E-24 4.3885E-37
Pert. # 2: Fermi energy shift (Ry) = -2.2954E-23 -2.3314E-37
Pert. # 3: Fermi energy shift (Ry) = -8.8233E-24 3.0171E-37
iter # 1 total cpu time : 4.3 secs av.it.: 15.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.302E-05
Pert. # 1: Fermi energy shift (Ry) = -1.1029E-24 -7.3468E-39
Pert. # 2: Fermi energy shift (Ry) = 1.3511E-23 5.3265E-39
Pert. # 3: Fermi energy shift (Ry) = -6.6174E-24 -2.0816E-39
iter # 2 total cpu time : 5.3 secs av.it.: 20.6
thresh= 5.746E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.044E-08
Pert. # 1: Fermi energy shift (Ry) = -3.3087E-24 2.3724E-40
Pert. # 2: Fermi energy shift (Ry) = -4.1359E-25 7.3755E-40
Pert. # 3: Fermi energy shift (Ry) = -8.8233E-24 9.1070E-40
iter # 3 total cpu time : 6.3 secs av.it.: 21.9
thresh= 2.011E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.002E-10
Pert. # 1: Fermi energy shift (Ry) = -1.3235E-23 -1.0064E-39
Pert. # 2: Fermi energy shift (Ry) = -7.5480E-24 1.3823E-40
Pert. # 3: Fermi energy shift (Ry) = 1.1029E-23 6.2085E-40
iter # 4 total cpu time : 7.3 secs av.it.: 21.1
thresh= 2.829E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-11
Pert. # 1: Fermi energy shift (Ry) = -4.4116E-24 1.1900E-39
Pert. # 2: Fermi energy shift (Ry) = 7.0655E-24 -4.4435E-40
Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 8.1791E-40
iter # 5 total cpu time : 8.3 secs av.it.: 20.7
thresh= 3.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.409E-14
Pert. # 1: Fermi energy shift (Ry) = 3.3087E-24 2.4298E-40
Pert. # 2: Fermi energy shift (Ry) = -1.0495E-23 -6.0482E-40
Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 1.5641E-40
iter # 6 total cpu time : 9.3 secs av.it.: 20.8
thresh= 2.100E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.997E-17
Pert. # 1: Fermi energy shift (Ry) = 1.1029E-24 2.4298E-40
Pert. # 2: Fermi energy shift (Ry) = 1.7233E-26 -6.0482E-40
Pert. # 3: Fermi energy shift (Ry) = -4.4116E-24 1.5641E-40
iter # 7 total cpu time : 10.3 secs av.it.: 20.6
thresh= 8.943E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.312E-18
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
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 0.782369 [THz] = 26.097029 [cm-1]
freq ( 2) = 0.782369 [THz] = 26.097029 [cm-1]
freq ( 3) = 0.782369 [THz] = 26.097029 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 26.1 [cm-1] --> T_1u G_15 G_4- I
electron-phonon interaction ...
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