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Program PHONON v.7.2 starts on 22Nov2023 at 9: 6:54
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), running on 1 processors
MPI processes distributed on 1 nodes
73815 MiB available memory on the printing compute node when the environment starts
Reading input from ph.in
Reading xml data from directory:
./lif.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
file Li.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized
file F.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 151 6855 6855 1243
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions in ./
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
( 8 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.250000000 0.250000000 -0.250000000
3 0.500000000 -0.500000000 0.500000000
4 0.000000000 0.500000000 0.000000000
5 0.750000000 -0.250000000 0.750000000
6 0.500000000 0.000000000 0.500000000
7 0.000000000 -1.000000000 0.000000000
8 -0.500000000 -1.000000000 0.000000000
autoval = 0.1892E+00
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.94931 0.00000 )
( -0.08259 0.00000 )
( 0.30330 0.00000 )
autoval = 0.1892E+00
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.07336 0.00000 )
( -0.88002 0.00000 )
( -0.46924 0.00000 )
autoval = 0.1892E+00
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.30567 0.00000 )
( 0.46770 0.00000 )
( -0.82935 0.00000 )
autoval = 0.2681E+01
Irreps are as follows:
mode # 4
( -0.83507 0.00000 )
( 0.49666 0.00000 )
( 0.23660 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.2681E+01
Irreps are as follows:
mode # 5
( -0.15053 0.00000 )
( 0.20738 0.00000 )
( -0.96661 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.2681E+01
Irreps are as follows:
mode # 6
( -0.52915 0.00000 )
( -0.84280 0.00000 )
( -0.09842 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.1102E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.13422 0.00000 )
( 0.63037 0.00000 )
( 0.76460 0.00000 )
autoval = -.1102E+01
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.80539 0.00000 )
( -0.51894 -0.00000 )
( 0.28645 0.00000 )
autoval = 0.2771E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 -0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 5
( -0.40825 0.00000 )
( -0.81648 0.00399 )
( -0.40824 0.00399 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 6
( -0.70711 0.00000 )
( -0.00001 -0.00230 )
( 0.70710 -0.00230 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.8582E+01
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.1102E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.77850 0.00000 )
( -0.17605 0.00000 )
( 0.60245 0.00000 )
autoval = -.1102E+01
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.24618 0.00000 )
( -0.79729 0.00000 )
( -0.55111 0.00000 )
autoval = 0.2771E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 5
( -0.40825 0.00000 )
( -0.81650 0.00000 )
( -0.40825 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.8313E+01
Irreps are as follows:
mode # 6
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.2357E+01
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.00000 -0.00000 )
( -1.00000 -0.00000 )
( 0.00000 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.1462E+01
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.74913 0.00000 )
( 0.00000 -0.00000 )
( 0.65854 0.07158 )
autoval = 0.1462E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.66242 -0.00000 )
( -0.00000 -0.00000 )
( -0.74474 -0.08095 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 5
( -0.49271 0.00000 )
( 0.00000 0.00000 )
( -0.87015 -0.00850 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 6
( -0.87019 0.00000 )
( -0.00000 0.00000 )
( 0.49268 0.00481 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.9076E+01
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.4367E+01
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.31628 0.00000 )
( -0.26127 -0.85538 )
( -0.31628 0.00000 )
autoval = -.7490E+00
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( 0.70711 0.00000 )
autoval = 0.5684E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.63243 0.00000 )
( 0.13066 0.42777 )
( -0.63243 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 5
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.1060E+02
Irreps are as follows:
mode # 6
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.2357E+01
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.00000 -0.00000 )
( -1.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.7490E+00
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( 0.70711 0.00000 )
autoval = 0.5400E+00
Irreps are as follows:
mode # 3
( -0.70711 -0.00000 )
( 0.00000 0.00000 )
( -0.70711 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 4
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.3673E+01
Irreps are as follows:
mode # 5
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( -0.70711 -0.00000 )
autoval = 0.6519E+01
Irreps are as follows:
mode # 6
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.2357E+01
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
autoval = 0.9842E+00
Irreps are as follows:
mode # 2
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.1462E+01
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.31623 0.00000 )
( -0.00000 0.00000 )
( 0.94868 0.00000 )
autoval = 0.1462E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.94868 0.00000 )
( -0.00000 0.00000 )
( -0.31623 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 5
( -0.70711 0.00000 )
( -0.00000 0.00000 )
( 0.70711 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.3530E+01
Irreps are as follows:
mode # 6
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.2177E+01
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -1.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.5659E+00
Irreps are as follows:
mode # 2
( -0.00000 -0.00000 )
( -0.99998 0.00000 )
( 0.00611 0.00007 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = -.5659E+00
Irreps are as follows:
mode # 3
( -0.00000 -0.00000 )
( -0.00611 -0.00000 )
( -0.99991 -0.01172 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
autoval = 0.1372E+01
Irreps are as follows:
mode # 4
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.00000 0.00000 )
( -0.78391 0.00000 )
( -0.62087 -0.00000 )
autoval = 0.1372E+01
Irreps are as follows:
mode # 5
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.00000 0.00000 )
( -0.62087 0.00000 )
( 0.78391 0.00000 )
autoval = 0.9175E+01
Irreps are as follows:
mode # 6
( -1.00000 0.00000 )
( -0.00000 0.00000 )
( 0.00000 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Saving dvscf to file. Distribute only q points, not irreducible representations.
Calculation of q = 0.0000000 0.0000000 0.0000000
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 5) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 6 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s( 6) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s( 7) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 8 180 deg rotation - cart. axis [0,1,1]
cryst. s( 8) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 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 = 12 180 deg rotation - cart. axis [1,0,1]
cryst. s(12) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(12) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(13) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
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 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(35) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(35) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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. 180 deg rotation - cart. axis [1,0,1]
cryst. s(39) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(39) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 40 90 deg rotation - cart. axis [0,1,0]
cryst. s(40) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(40) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 90 deg rotation - cart. axis [0,-1,0]
cryst. s(46) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 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 = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.7500000
k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.3750000
k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 8) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
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 19 18 21 24 22 23
3C2 4 10 11
6C4 29 34 46 40 44 36
6C2' 5 8 20 37 12 16
i 9
8S6 25 41 42 43 48 45 47 27
3s_h 2 3 35
6S4 6 7 31 32 15 14
6s_d 13 39 30 26 38 33
Electric field:
Dielectric constant
Born effective charges in two ways
Atomic displacements:
There are 2 irreducible representations
Representation 1 3 modes - To be done
Irreps are as follows:
mode # 1 mode # 2 mode # 3
( 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 0.00000 )
( -0.94931 0.00000 ) ( -0.07336 0.00000 ) ( -0.30567 0.00000 )
( -0.08259 0.00000 ) ( -0.88002 0.00000 ) ( 0.46770 0.00000 )
( 0.30330 0.00000 ) ( -0.46924 0.00000 ) ( -0.82935 0.00000 )
Representation 2 3 modes - To be done
Irreps are as follows:
mode # 4 mode # 5 mode # 6
( -0.83507 0.00000 ) ( -0.15053 0.00000 ) ( -0.52915 0.00000 )
( 0.49666 0.00000 ) ( 0.20738 0.00000 ) ( -0.84280 0.00000 )
( 0.23660 0.00000 ) ( -0.96661 0.00000 ) ( -0.09842 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 ) ( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 0.13s CPU 0.29s WALL
Electric Fields Calculation
iter # 1 total cpu time : 1.0 secs av.it.: 5.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-08
iter # 2 total cpu time : 1.3 secs av.it.: 9.5
thresh= 1.573E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-09
iter # 3 total cpu time : 1.6 secs av.it.: 9.0
thresh= 4.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-11
iter # 4 total cpu time : 1.8 secs av.it.: 9.1
thresh= 6.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.835E-13
iter # 5 total cpu time : 2.2 secs av.it.: 10.0
thresh= 5.324E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.015E-16
End of electric fields calculation
Dielectric constant in cartesian axis
( 2.052190996 0.000000000 0.000000000 )
( -0.000000000 2.052190996 -0.000000000 )
( 0.000000000 0.000000000 2.052190996 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1Li Mean Z*: 1.04599
Ex ( 1.04599 0.00000 0.00000 )
Ey ( 0.00000 1.04599 0.00000 )
Ez ( 0.00000 0.00000 1.04599 )
atom 2F Mean Z*: -1.02761
Ex ( -1.02761 -0.00000 0.00000 )
Ey ( -0.00000 -1.02761 0.00000 )
Ez ( 0.00000 0.00000 -1.02761 )
Effective charges Sum: Mean: 0.01837
0.01837 -0.00000 0.00000
-0.00000 0.01837 0.00000
0.00000 0.00000 0.01837
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1Li Mean Z*: 1.03680
E*x ( 1.03680 0.00000 -0.00000 )
E*y ( 0.00000 1.03680 -0.00000 )
E*z ( -0.00000 -0.00000 1.03680 )
atom 2F Mean Z*: -1.03680
E*x ( -1.03680 -0.00000 0.00000 )
E*y ( -0.00000 -1.03680 0.00000 )
E*z ( 0.00000 0.00000 -1.03680 )
Representation # 1 modes # 1 2 3
Self-consistent Calculation
iter # 1 total cpu time : 2.6 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.651E-06
iter # 2 total cpu time : 3.0 secs av.it.: 10.5
thresh= 2.157E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.748E-09
iter # 3 total cpu time : 3.3 secs av.it.: 10.3
thresh= 9.353E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.416E-10
iter # 4 total cpu time : 3.6 secs av.it.: 9.9
thresh= 2.723E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-12
iter # 5 total cpu time : 4.0 secs av.it.: 10.5
thresh= 1.347E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.440E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 4 5 6
Self-consistent Calculation
iter # 1 total cpu time : 4.2 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.770E-08
iter # 2 total cpu time : 4.5 secs av.it.: 9.2
thresh= 1.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.814E-09
iter # 3 total cpu time : 4.8 secs av.it.: 9.2
thresh= 5.305E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.967E-12
iter # 4 total cpu time : 5.1 secs av.it.: 8.8
thresh= 2.229E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-13
iter # 5 total cpu time : 5.4 secs av.it.: 8.7
thresh= 4.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.962E-16
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
( 2.052190996 0.000000000 0.000000000 )
( -0.000000000 2.052190996 -0.000000000 )
( 0.000000000 0.000000000 2.052190996 )
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
atom 1Li Mean Z*: 1.04599
Ex ( 1.04599 0.00000 0.00000 )
Ey ( 0.00000 1.04599 0.00000 )
Ez ( 0.00000 0.00000 1.04599 )
atom 2F Mean Z*: -1.02761
Ex ( -1.02761 -0.00000 0.00000 )
Ey ( -0.00000 -1.02761 0.00000 )
Ez ( 0.00000 0.00000 -1.02761 )
Effective charges Sum: Mean: 0.01837
0.01837 -0.00000 0.00000
-0.00000 0.01837 0.00000
0.00000 0.00000 0.01837
Effective charges (d Force / dE) in cartesian axis with asr applied:
atom 1Li Mean Z*: 1.03680
E*x ( 1.03680 0.00000 -0.00000 )
E*y ( 0.00000 1.03680 -0.00000 )
E*z ( -0.00000 -0.00000 1.03680 )
atom 2F Mean Z*: -1.03680
E*x ( -1.03680 -0.00000 0.00000 )
E*y ( -0.00000 -1.03680 0.00000 )
E*z ( 0.00000 0.00000 -1.03680 )
Effective charges (d P / du) in cartesian axis
atom 1Li
Px ( 1.04597 -0.00000 -0.00000 )
Py ( -0.00000 1.04597 0.00000 )
Pz ( -0.00000 0.00000 1.04597 )
atom 2F
Px ( -1.02751 -0.00000 -0.00000 )
Py ( -0.00000 -1.02751 0.00000 )
Pz ( 0.00000 0.00000 -1.02751 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.531334 [THz] = 84.436203 [cm-1]
freq ( 2) = 2.531334 [THz] = 84.436203 [cm-1]
freq ( 3) = 2.531334 [THz] = 84.436203 [cm-1]
freq ( 4) = 7.611662 [THz] = 253.897710 [cm-1]
freq ( 5) = 7.611662 [THz] = 253.897710 [cm-1]
freq ( 6) = 7.611662 [THz] = 253.897710 [cm-1]
**************************************************************************
Mode symmetry, O_h (m-3m) point group:
freq ( 1- 3) = 84.4 [cm-1] --> T_1u G_15 G_4- I
freq ( 4- 6) = 253.9 [cm-1] --> T_1u G_15 G_4- I
Calculation of q = -0.2500000 0.2500000 -0.2500000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 163 6855 6855 1363
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 5) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 7 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s( 7) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 8 180 deg rotation - cart. axis [0,1,1]
cryst. s( 8) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 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 = 12 180 deg rotation - cart. axis [1,0,1]
cryst. s(12) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(12) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(13) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(22) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 = 26 180 deg rotation - cart. axis [1,0,0]
cryst. s(26) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 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 = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(35) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(35) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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. 180 deg rotation - cart. axis [1,0,1]
cryst. s(39) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(39) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 40 90 deg rotation - cart. axis [0,1,0]
cryst. s(40) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(40) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 90 deg rotation - cart. axis [0,-1,0]
cryst. s(46) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 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 )
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
identity
8C3 3 5 18 23 21 17 19 24
120 deg rotation - cart. axis [-1,1,-1]
3C2 10 26 11
180 deg rotation - cart. axis [0,0,1]
6C4 29 36 44 34 46 40
90 deg rotation - cart. axis [0,0,1]
6C2' 8 20 16 28 37 12
180 deg rotation - cart. axis [0,1,1]
i 9
inversion
8S6 25 27 47 42 41 45 48 43
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 13 22 35
inv. 180 deg rotation - cart. axis [0,1,0]
6S4 7 31 15 14 32 33
inv. 90 deg rotation - cart. axis [1,0,0]
6s_d 2 4 6 39 38 30
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 10) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500
k( 12) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 14) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
k( 16) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 18) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 22) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 24) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0937500
k( 26) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 27) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0937500
k( 28) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
k( 29) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0937500
k( 30) = ( -1.0000000 1.0000000 -0.5000000), wk = 0.0000000
k( 31) = ( -0.7500000 0.2500000 0.7500000), wk = 0.1875000
k( 32) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 33) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0937500
k( 34) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 35) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.1875000
k( 36) = ( 0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k( 37) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0937500
k( 38) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0000000
k( 39) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 40) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500
k( 8) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 10) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500
k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 14) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 18) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 19) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0937500
k( 22) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0000000
k( 23) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 24) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0000000
k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500
k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 27) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0937500
k( 28) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 29) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0937500
k( 30) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0000000
k( 31) = ( 0.7500000 0.5000000 0.5000000), wk = 0.1875000
k( 32) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000
k( 33) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0937500
k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 35) = ( -0.7500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 36) = ( -0.7500000 -0.5000000 -0.2500000), wk = 0.0000000
k( 37) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0937500
k( 38) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 39) = ( 0.5000000 0.2500000 0.2500000), wk = 0.1875000
k( 40) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 2.12 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.02 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 5.91 MB
Estimated max dynamical RAM per process > 6.76 MB
The potential is recalculated from file :
./_ph0/lif.q_2/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 0.1 secs
Computing kpt #: 2
total cpu time spent up to now is 0.1 secs
Computing kpt #: 3
total cpu time spent up to now is 0.1 secs
Computing kpt #: 4
total cpu time spent up to now is 0.1 secs
Computing kpt #: 5
total cpu time spent up to now is 0.1 secs
Computing kpt #: 6
total cpu time spent up to now is 0.2 secs
Computing kpt #: 7
total cpu time spent up to now is 0.2 secs
Computing kpt #: 8
total cpu time spent up to now is 0.2 secs
Computing kpt #: 9
total cpu time spent up to now is 0.2 secs
Computing kpt #: 10
total cpu time spent up to now is 0.2 secs
Computing kpt #: 11
total cpu time spent up to now is 0.3 secs
Computing kpt #: 12
total cpu time spent up to now is 0.3 secs
Computing kpt #: 13
total cpu time spent up to now is 0.3 secs
Computing kpt #: 14
total cpu time spent up to now is 0.3 secs
Computing kpt #: 15
total cpu time spent up to now is 0.3 secs
Computing kpt #: 16
total cpu time spent up to now is 0.3 secs
Computing kpt #: 17
total cpu time spent up to now is 0.4 secs
Computing kpt #: 18
total cpu time spent up to now is 0.4 secs
Computing kpt #: 19
total cpu time spent up to now is 0.4 secs
Computing kpt #: 20
total cpu time spent up to now is 0.4 secs
Computing kpt #: 21
total cpu time spent up to now is 0.4 secs
Computing kpt #: 22
total cpu time spent up to now is 0.4 secs
Computing kpt #: 23
total cpu time spent up to now is 0.4 secs
Computing kpt #: 24
total cpu time spent up to now is 0.5 secs
Computing kpt #: 25
total cpu time spent up to now is 0.5 secs
Computing kpt #: 26
total cpu time spent up to now is 0.5 secs
Computing kpt #: 27
total cpu time spent up to now is 0.5 secs
Computing kpt #: 28
total cpu time spent up to now is 0.5 secs
Computing kpt #: 29
total cpu time spent up to now is 0.5 secs
Computing kpt #: 30
total cpu time spent up to now is 0.6 secs
Computing kpt #: 31
total cpu time spent up to now is 0.6 secs
Computing kpt #: 32
total cpu time spent up to now is 0.6 secs
Computing kpt #: 33
total cpu time spent up to now is 0.6 secs
Computing kpt #: 34
total cpu time spent up to now is 0.6 secs
Computing kpt #: 35
total cpu time spent up to now is 0.6 secs
Computing kpt #: 36
total cpu time spent up to now is 0.6 secs
Computing kpt #: 37
total cpu time spent up to now is 0.7 secs
Computing kpt #: 38
total cpu time spent up to now is 0.7 secs
Computing kpt #: 39
total cpu time spent up to now is 0.7 secs
Computing kpt #: 40
total cpu time spent up to now is 0.7 secs
ethr = 1.25E-10, avg # of iterations = 7.7
total cpu time spent up to now is 0.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.5000-0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500-0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.0000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500 0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 1.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000-1.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500 0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500 0.2500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( -0.2500000 0.2500000 -0.2500000 )
6 Sym.Ops. (no 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 5) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 40
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
k( 10) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500
k( 12) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 14) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
k( 16) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 18) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 22) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 24) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0937500
k( 26) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 27) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0937500
k( 28) = ( -1.0000000 1.0000000 0.0000000), wk = 0.0000000
k( 29) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0937500
k( 30) = ( -1.0000000 1.0000000 -0.5000000), wk = 0.0000000
k( 31) = ( -0.7500000 0.2500000 0.7500000), wk = 0.1875000
k( 32) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 33) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0937500
k( 34) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 35) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.1875000
k( 36) = ( 0.5000000 0.0000000 -1.0000000), wk = 0.0000000
k( 37) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0937500
k( 38) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0000000
k( 39) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 40) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 4) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500
k( 8) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 10) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500
k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 14) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0937500
k( 18) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 19) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0937500
k( 22) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0000000
k( 23) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 24) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0000000
k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500
k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 27) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0937500
k( 28) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 29) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0937500
k( 30) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0000000
k( 31) = ( 0.7500000 0.5000000 0.5000000), wk = 0.1875000
k( 32) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000
k( 33) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0937500
k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 35) = ( -0.7500000 -0.5000000 -0.5000000), wk = 0.1875000
k( 36) = ( -0.7500000 -0.5000000 -0.2500000), wk = 0.0000000
k( 37) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0937500
k( 38) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 39) = ( 0.5000000 0.2500000 0.2500000), wk = 0.1875000
k( 40) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group C_3v (3m)
there are 3 classes
the character table:
E 2C3 3s_v
A_1 1.00 1.00 1.00
A_2 1.00 1.00 -1.00
E 2.00 -1.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C3 3 5
120 deg rotation - cart. axis [-1,1,-1]
3s_v 2 4 6
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( -0.57735 0.00000 )
( 0.57735 -0.00000 )
( -0.57735 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 2 1 modes - To be done
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 -0.00000 )
Representation 3 2 modes - To be done
Irreps are as follows:
mode # 3 mode # 4
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.13422 0.00000 ) ( -0.80539 0.00000 )
( 0.63037 0.00000 ) ( -0.51894 -0.00000 )
( 0.76460 0.00000 ) ( 0.28645 0.00000 )
Representation 4 2 modes - To be done
Irreps are as follows:
mode # 5 mode # 6
( -0.40825 0.00000 ) ( -0.70711 0.00000 )
( -0.81648 0.00399 ) ( -0.00001 -0.00230 )
( -0.40824 0.00399 ) ( 0.70710 -0.00230 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 5.77s CPU 6.22s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 6.4 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.197E-06
iter # 2 total cpu time : 6.6 secs av.it.: 8.4
thresh= 1.788E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.312E-07
iter # 3 total cpu time : 6.9 secs av.it.: 8.6
thresh= 8.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.932E-08
iter # 4 total cpu time : 7.1 secs av.it.: 9.3
thresh= 1.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.190E-09
iter # 5 total cpu time : 7.3 secs av.it.: 8.8
thresh= 9.050E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-11
iter # 6 total cpu time : 7.5 secs av.it.: 8.6
thresh= 6.555E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.497E-13
iter # 7 total cpu time : 7.7 secs av.it.: 8.3
thresh= 8.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.852E-14
iter # 8 total cpu time : 8.0 secs av.it.: 8.6
thresh= 1.963E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.952E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 8.2 secs av.it.: 7.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.329E-03
iter # 2 total cpu time : 8.4 secs av.it.: 8.6
thresh= 3.645E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.950E-04
iter # 3 total cpu time : 8.6 secs av.it.: 7.9
thresh= 1.718E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.862E-07
iter # 4 total cpu time : 8.8 secs av.it.: 9.6
thresh= 6.973E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-07
iter # 5 total cpu time : 9.1 secs av.it.: 8.8
thresh= 6.055E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.077E-10
iter # 6 total cpu time : 9.3 secs av.it.: 8.8
thresh= 2.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.677E-12
iter # 7 total cpu time : 9.6 secs av.it.: 8.4
thresh= 2.383E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.554E-14
iter # 8 total cpu time : 9.8 secs av.it.: 8.8
thresh= 2.925E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.161E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 10.4 secs av.it.: 7.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-05
iter # 2 total cpu time : 11.1 secs av.it.: 10.8
thresh= 3.317E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-08
iter # 3 total cpu time : 11.7 secs av.it.: 10.2
thresh= 1.376E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-09
iter # 4 total cpu time : 12.4 secs av.it.: 9.8
thresh= 3.954E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.132E-12
iter # 5 total cpu time : 13.0 secs av.it.: 10.6
thresh= 2.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.946E-14
iter # 6 total cpu time : 13.6 secs av.it.: 9.5
thresh= 1.395E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.652E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 14.0 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.190E-08
iter # 2 total cpu time : 14.6 secs av.it.: 8.9
thresh= 2.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.301E-09
iter # 3 total cpu time : 15.2 secs av.it.: 9.0
thresh= 7.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-11
iter # 4 total cpu time : 15.8 secs av.it.: 8.9
thresh= 3.307E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-13
iter # 5 total cpu time : 16.4 secs av.it.: 8.7
thresh= 4.925E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 8
List of q in the star:
1 -0.250000000 0.250000000 -0.250000000
2 0.250000000 -0.250000000 -0.250000000
3 0.250000000 -0.250000000 0.250000000
4 0.250000000 0.250000000 0.250000000
5 -0.250000000 -0.250000000 -0.250000000
6 -0.250000000 -0.250000000 0.250000000
7 -0.250000000 0.250000000 0.250000000
8 0.250000000 0.250000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( -0.250000000 0.250000000 -0.250000000 )
**************************************************************************
freq ( 1) = 4.886034 [THz] = 162.980558 [cm-1]
freq ( 2) = 4.886034 [THz] = 162.980558 [cm-1]
freq ( 3) = 7.719465 [THz] = 257.493645 [cm-1]
freq ( 4) = 7.719465 [THz] = 257.493645 [cm-1]
freq ( 5) = 8.687779 [THz] = 289.793112 [cm-1]
freq ( 6) = 18.283532 [THz] = 609.872981 [cm-1]
**************************************************************************
Mode symmetry, C_3v (3m) point group:
freq ( 1- 2) = 163.0 [cm-1] --> E L_3
freq ( 3- 4) = 257.5 [cm-1] --> E L_3
freq ( 5- 5) = 289.8 [cm-1] --> A_1 L_1
freq ( 6- 6) = 609.9 [cm-1] --> A_1 L_1
Calculation of q = 0.5000000 -0.5000000 0.5000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 163 6855 6855 1459
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 5) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 7 180 deg rotation - cart. axis [0,1,1]
cryst. s( 7) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 8 inversion
cryst. s( 8) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [1,1,0]
cryst. s(10) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(11) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(12) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(13) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 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 [0,0,1]
cryst. s(20) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(22) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 = 25 180 deg rotation - cart. axis [0,1,0]
cryst. s(25) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 26 180 deg rotation - cart. axis [1,0,0]
cryst. s(26) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 180 deg rotation - cart. axis [1,0,1]
cryst. s(27) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(27) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(35) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(35) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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. 180 deg rotation - cart. axis [1,0,1]
cryst. s(39) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(39) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 40 90 deg rotation - cart. axis [0,1,0]
cryst. s(40) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(40) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 90 deg rotation - cart. axis [0,-1,0]
cryst. s(46) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 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 )
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
identity
8C3 3 5 21 18 19 23 24 17
120 deg rotation - cart. axis [-1,1,-1]
3C2 20 26 25
180 deg rotation - cart. axis [0,0,1]
6C4 29 36 44 34 46 40
90 deg rotation - cart. axis [0,0,1]
6C2' 7 10 9 28 37 27
180 deg rotation - cart. axis [0,1,1]
i 8
inversion
8S6 11 12 41 47 48 42 43 45
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 13 22 35
inv. 180 deg rotation - cart. axis [0,1,0]
6S4 14 15 31 16 33 32
inv. 90 deg rotation - cart. axis [0,1,0]
6s_d 2 4 6 39 38 30
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 4) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.1875000
k( 10) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 12) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 14) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
k( 16) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
k( 18) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 20) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 21) = ( 0.7500000 0.2500000 0.7500000), wk = 0.1875000
k( 22) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 23) = ( -0.7500000 0.2500000 0.7500000), wk = 0.3750000
k( 24) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 26) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000
k( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000
k( 10) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1875000
k( 12) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 14) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
k( 16) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 17) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.1875000
k( 18) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 20) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 21) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.1875000
k( 22) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 23) = ( 0.7500000 0.5000000 0.5000000), wk = 0.3750000
k( 24) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000
k( 25) = ( 0.5000000 0.2500000 0.2500000), wk = 0.1875000
k( 26) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 1.40 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.04 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 5.21 MB
Estimated max dynamical RAM per process > 6.06 MB
The potential is recalculated from file :
./_ph0/lif.q_3/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 0.8 secs
Computing kpt #: 2
total cpu time spent up to now is 0.8 secs
Computing kpt #: 3
total cpu time spent up to now is 0.9 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 0.9 secs
Computing kpt #: 6
total cpu time spent up to now is 0.9 secs
Computing kpt #: 7
total cpu time spent up to now is 0.9 secs
Computing kpt #: 8
total cpu time spent up to now is 1.0 secs
Computing kpt #: 9
total cpu time spent up to now is 1.0 secs
Computing kpt #: 10
total cpu time spent up to now is 1.0 secs
Computing kpt #: 11
total cpu time spent up to now is 1.0 secs
Computing kpt #: 12
total cpu time spent up to now is 1.0 secs
Computing kpt #: 13
total cpu time spent up to now is 1.1 secs
Computing kpt #: 14
total cpu time spent up to now is 1.1 secs
Computing kpt #: 15
total cpu time spent up to now is 1.1 secs
Computing kpt #: 16
total cpu time spent up to now is 1.1 secs
Computing kpt #: 17
total cpu time spent up to now is 1.2 secs
Computing kpt #: 18
total cpu time spent up to now is 1.2 secs
Computing kpt #: 19
total cpu time spent up to now is 1.2 secs
Computing kpt #: 20
total cpu time spent up to now is 1.2 secs
Computing kpt #: 21
total cpu time spent up to now is 1.2 secs
Computing kpt #: 22
total cpu time spent up to now is 1.3 secs
Computing kpt #: 23
total cpu time spent up to now is 1.3 secs
Computing kpt #: 24
total cpu time spent up to now is 1.3 secs
Computing kpt #: 25
total cpu time spent up to now is 1.3 secs
Computing kpt #: 26
total cpu time spent up to now is 1.3 secs
ethr = 1.25E-10, avg # of iterations = 7.5
total cpu time spent up to now is 1.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-1.0000 1.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.7500 1.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-0.5000 1.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000 0.0000 1.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 1.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.5000000 -0.5000000 0.5000000 )
13 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 120 deg rotation - cart. axis [-1,1,-1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 5) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s( 6) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 7 180 deg rotation - cart. axis [0,1,1]
cryst. s( 7) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 8 inversion
cryst. s( 8) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [1,1,0]
cryst. s(10) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(11) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(12) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(12) = ( 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 = 13 identity
cryst. s(13) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 4) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.1875000
k( 10) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 12) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 14) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
k( 16) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000
k( 18) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0937500
k( 20) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 21) = ( 0.7500000 0.2500000 0.7500000), wk = 0.1875000
k( 22) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 23) = ( -0.7500000 0.2500000 0.7500000), wk = 0.3750000
k( 24) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.1875000
k( 26) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000
k( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
k( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000
k( 10) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1875000
k( 12) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
k( 14) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
k( 16) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 17) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.1875000
k( 18) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
k( 20) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 21) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.1875000
k( 22) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 23) = ( 0.7500000 0.5000000 0.5000000), wk = 0.3750000
k( 24) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000
k( 25) = ( 0.5000000 0.2500000 0.2500000), wk = 0.1875000
k( 26) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group D_3d (-3m)
there are 6 classes
the character table:
E 2C3 3C2' i 2S6 3s_d
A_1g 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
E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
A_1u 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
E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C3 3 5
120 deg rotation - cart. axis [-1,1,-1]
3C2' 7 10 9
180 deg rotation - cart. axis [0,1,1]
i 8
inversion
2S6 11 12
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_d 2 4 6
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 0.00000 )
Representation 2 2 modes - To be done
Irreps are as follows:
mode # 2 mode # 3
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.77850 0.00000 ) ( -0.24618 0.00000 )
( -0.17605 0.00000 ) ( -0.79729 0.00000 )
( 0.60245 0.00000 ) ( -0.55111 0.00000 )
Representation 3 1 modes - To be done
Irreps are as follows:
mode # 4
( -0.57735 0.00000 )
( 0.57735 0.00000 )
( -0.57735 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 4 2 modes - To be done
Irreps are as follows:
mode # 5 mode # 6
( -0.40825 0.00000 ) ( -0.70711 0.00000 )
( -0.81650 0.00000 ) ( -0.00000 0.00000 )
( -0.40825 0.00000 ) ( 0.70711 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 )
Alpha used in Ewald sum = 2.5000
PHONON : 16.22s CPU 17.11s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 17.3 secs av.it.: 7.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.673E-04
iter # 2 total cpu time : 17.5 secs av.it.: 9.0
thresh= 1.917E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.116E-05
iter # 3 total cpu time : 17.7 secs av.it.: 8.5
thresh= 5.582E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.807E-08
iter # 4 total cpu time : 17.9 secs av.it.: 8.5
thresh= 1.951E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.586E-10
iter # 5 total cpu time : 18.1 secs av.it.: 8.2
thresh= 2.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.434E-12
iter # 6 total cpu time : 18.3 secs av.it.: 7.8
thresh= 1.198E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.852E-14
iter # 7 total cpu time : 18.4 secs av.it.: 8.0
thresh= 2.419E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.813E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 18.8 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.154E-05
iter # 2 total cpu time : 19.2 secs av.it.: 10.5
thresh= 3.397E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.859E-08
iter # 3 total cpu time : 19.5 secs av.it.: 10.1
thresh= 1.363E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.482E-09
iter # 4 total cpu time : 19.8 secs av.it.: 9.7
thresh= 3.849E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.200E-12
iter # 5 total cpu time : 20.1 secs av.it.: 10.2
thresh= 2.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-14
iter # 6 total cpu time : 20.4 secs av.it.: 9.0
thresh= 1.408E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 20.5 secs av.it.: 4.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.290E-07
iter # 2 total cpu time : 20.6 secs av.it.: 8.7
thresh= 6.550E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-07
iter # 3 total cpu time : 20.8 secs av.it.: 8.7
thresh= 3.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-08
iter # 4 total cpu time : 20.9 secs av.it.: 8.3
thresh= 1.605E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.617E-10
iter # 5 total cpu time : 21.1 secs av.it.: 8.5
thresh= 1.902E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.399E-12
iter # 6 total cpu time : 21.2 secs av.it.: 7.8
thresh= 1.844E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-13
iter # 7 total cpu time : 21.4 secs av.it.: 8.3
thresh= 3.385E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.426E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 21.5 secs av.it.: 3.9
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.151E-08
iter # 2 total cpu time : 21.8 secs av.it.: 8.2
thresh= 2.480E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.269E-09
iter # 3 total cpu time : 22.1 secs av.it.: 8.5
thresh= 7.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-11
iter # 4 total cpu time : 22.4 secs av.it.: 8.4
thresh= 3.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.845E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 -0.500000000 0.500000000
2 0.500000000 0.500000000 0.500000000
3 -0.500000000 0.500000000 0.500000000
4 0.500000000 0.500000000 -0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 -0.500000000 0.500000000 )
**************************************************************************
freq ( 1) = 6.895437 [THz] = 230.007014 [cm-1]
freq ( 2) = 6.895437 [THz] = 230.007014 [cm-1]
freq ( 3) = 7.357691 [THz] = 245.426140 [cm-1]
freq ( 4) = 7.357691 [THz] = 245.426140 [cm-1]
freq ( 5) = 12.719711 [THz] = 424.283885 [cm-1]
freq ( 6) = 17.406298 [THz] = 580.611604 [cm-1]
**************************************************************************
Mode symmetry, D_3d (-3m) point group:
freq ( 1- 2) = 230.0 [cm-1] --> E_g L_3
freq ( 3- 4) = 245.4 [cm-1] --> E_u L_3'
freq ( 5- 5) = 424.3 [cm-1] --> A_1g L_1
freq ( 6- 6) = 580.6 [cm-1] --> A_2u L_2'
Calculation of q = 0.0000000 0.5000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 163 6855 6855 1363
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
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 = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [1,1,0]
cryst. s(10) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(11) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(12) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(13) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 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 [0,0,1]
cryst. s(20) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 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. 180 deg rotation - cart. axis [1,1,0]
cryst. s(25) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(25) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 26 180 deg rotation - cart. axis [1,0,0]
cryst. s(26) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 180 deg rotation - cart. axis [1,0,1]
cryst. s(27) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(27) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 = 35 120 deg rotation - cart. axis [1,-1,1]
cryst. s(35) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(35) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 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. 180 deg rotation - cart. axis [0,1,1]
cryst. s(39) = ( 1 -1 0 )
( 0 -1 0 )
( 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 = 40 180 deg rotation - cart. axis [0,1,1]
cryst. s(40) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
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 inversion
cryst. s(46) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(46) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 )
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
identity
8C3 17 21 19 35 18 22 24 23
120 deg rotation - cart. axis [-1,-1,-1]
3C2 4 26 20
180 deg rotation - cart. axis [0,1,0]
6C4 7 8 44 36 34 29
90 deg rotation - cart. axis [0,1,0]
6C2' 9 27 40 10 28 37
180 deg rotation - cart. axis [-1,0,1]
i 46
inversion
8S6 11 12 42 41 43 45 47 48
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 3 5 13
inv. 180 deg rotation - cart. axis [0,0,1]
6S4 14 15 16 33 31 32
inv. 90 deg rotation - cart. axis [0,1,0]
6s_d 2 6 39 25 38 30
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 36
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.1250000
k( 10) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 23) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.1250000
k( 24) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0000000
k( 25) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.2500000
k( 26) = ( -0.2500000 1.2500000 -0.7500000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.2500000
k( 28) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 29) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
k( 30) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k( 32) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 33) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 34) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 35) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 36) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 10) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 16) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 17) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.1250000
k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.1250000
k( 22) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.1250000
k( 24) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0000000
k( 25) = ( -0.2500000 0.0000000 0.5000000), wk = 0.2500000
k( 26) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.2500000
k( 28) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 29) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0000000
k( 31) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 32) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 34) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000
k( 35) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 36) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 1.92 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.02 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 5.71 MB
Estimated max dynamical RAM per process > 6.56 MB
The potential is recalculated from file :
./_ph0/lif.q_4/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 1.4 secs
Computing kpt #: 2
total cpu time spent up to now is 1.4 secs
Computing kpt #: 3
total cpu time spent up to now is 1.5 secs
Computing kpt #: 4
total cpu time spent up to now is 1.5 secs
Computing kpt #: 5
total cpu time spent up to now is 1.5 secs
Computing kpt #: 6
total cpu time spent up to now is 1.5 secs
Computing kpt #: 7
total cpu time spent up to now is 1.5 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 1.6 secs
Computing kpt #: 10
total cpu time spent up to now is 1.6 secs
Computing kpt #: 11
total cpu time spent up to now is 1.6 secs
Computing kpt #: 12
total cpu time spent up to now is 1.6 secs
Computing kpt #: 13
total cpu time spent up to now is 1.6 secs
Computing kpt #: 14
total cpu time spent up to now is 1.6 secs
Computing kpt #: 15
total cpu time spent up to now is 1.6 secs
Computing kpt #: 16
total cpu time spent up to now is 1.7 secs
Computing kpt #: 17
total cpu time spent up to now is 1.7 secs
Computing kpt #: 18
total cpu time spent up to now is 1.7 secs
Computing kpt #: 19
total cpu time spent up to now is 1.7 secs
Computing kpt #: 20
total cpu time spent up to now is 1.7 secs
Computing kpt #: 21
total cpu time spent up to now is 1.7 secs
Computing kpt #: 22
total cpu time spent up to now is 1.8 secs
Computing kpt #: 23
total cpu time spent up to now is 1.8 secs
Computing kpt #: 24
total cpu time spent up to now is 1.8 secs
Computing kpt #: 25
total cpu time spent up to now is 1.8 secs
Computing kpt #: 26
total cpu time spent up to now is 1.8 secs
Computing kpt #: 27
total cpu time spent up to now is 1.8 secs
Computing kpt #: 28
total cpu time spent up to now is 1.9 secs
Computing kpt #: 29
total cpu time spent up to now is 1.9 secs
Computing kpt #: 30
total cpu time spent up to now is 1.9 secs
Computing kpt #: 31
total cpu time spent up to now is 1.9 secs
Computing kpt #: 32
total cpu time spent up to now is 1.9 secs
Computing kpt #: 33
total cpu time spent up to now is 1.9 secs
Computing kpt #: 34
total cpu time spent up to now is 1.9 secs
Computing kpt #: 35
total cpu time spent up to now is 2.0 secs
Computing kpt #: 36
total cpu time spent up to now is 2.0 secs
ethr = 1.25E-10, avg # of iterations = 7.6
total cpu time spent up to now is 2.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500 0.7500-0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 1.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.7500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 1.0000-0.5000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 0.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000-0.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.0000000 0.5000000 0.0000000 )
8 Sym.Ops. (no 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
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 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 36
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 4) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.1250000
k( 10) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.1250000
k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 23) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.1250000
k( 24) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0000000
k( 25) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.2500000
k( 26) = ( -0.2500000 1.2500000 -0.7500000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.2500000
k( 28) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 29) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
k( 30) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
k( 32) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 33) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 34) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 35) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 36) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
k( 10) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 16) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 17) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.1250000
k( 18) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0312500
k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.1250000
k( 22) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.1250000
k( 24) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0000000
k( 25) = ( -0.2500000 0.0000000 0.5000000), wk = 0.2500000
k( 26) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000
k( 27) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.2500000
k( 28) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 29) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0000000
k( 31) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 32) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 34) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000
k( 35) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 36) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group C_4v (4mm)
there are 5 classes
the character table:
E 2C4 C2 2s_v 2s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 1.00 -1.00
B_2 1.00 -1.00 1.00 -1.00 1.00
E 2.00 0.00 -2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C4 7 8
90 deg rotation - cart. axis [0,1,0]
C2 4
180 deg rotation - cart. axis [0,1,0]
2s_v 3 5
inv. 180 deg rotation - cart. axis [0,0,1]
2s_d 2 6
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( 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 2 1 modes - 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 )
Representation 3 2 modes - To be done
Irreps are as follows:
mode # 3 mode # 4
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.74913 0.00000 ) ( -0.66242 -0.00000 )
( 0.00000 -0.00000 ) ( -0.00000 -0.00000 )
( 0.65854 0.07158 ) ( -0.74474 -0.08095 )
Representation 4 2 modes - To be done
Irreps are as follows:
mode # 5 mode # 6
( -0.49271 0.00000 ) ( -0.87019 0.00000 )
( 0.00000 0.00000 ) ( -0.00000 0.00000 )
( -0.87015 -0.00850 ) ( 0.49268 0.00481 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 21.92s CPU 23.10s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 23.3 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.874E-04
iter # 2 total cpu time : 23.5 secs av.it.: 8.5
thresh= 2.979E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-04
iter # 3 total cpu time : 23.7 secs av.it.: 8.1
thresh= 1.236E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.922E-07
iter # 4 total cpu time : 23.9 secs av.it.: 9.6
thresh= 6.263E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.133E-07
iter # 5 total cpu time : 24.1 secs av.it.: 8.6
thresh= 5.597E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.956E-10
iter # 6 total cpu time : 24.3 secs av.it.: 8.9
thresh= 2.441E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-12
iter # 7 total cpu time : 24.5 secs av.it.: 8.3
thresh= 2.072E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.219E-14
iter # 8 total cpu time : 24.7 secs av.it.: 8.7
thresh= 2.687E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.766E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 24.8 secs av.it.: 4.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.759E-06
iter # 2 total cpu time : 25.0 secs av.it.: 8.4
thresh= 1.661E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.608E-07
iter # 3 total cpu time : 25.2 secs av.it.: 8.5
thresh= 7.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.146E-08
iter # 4 total cpu time : 25.4 secs av.it.: 9.2
thresh= 1.465E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.048E-09
iter # 5 total cpu time : 25.6 secs av.it.: 8.7
thresh= 8.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-11
iter # 6 total cpu time : 25.8 secs av.it.: 8.5
thresh= 3.717E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-13
iter # 7 total cpu time : 26.0 secs av.it.: 8.4
thresh= 5.445E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.406E-14
iter # 8 total cpu time : 26.2 secs av.it.: 8.3
thresh= 1.186E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.257E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 26.5 secs av.it.: 7.4
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-05
iter # 2 total cpu time : 27.0 secs av.it.: 10.4
thresh= 3.563E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-08
iter # 3 total cpu time : 27.4 secs av.it.: 10.2
thresh= 1.426E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-09
iter # 4 total cpu time : 27.8 secs av.it.: 9.7
thresh= 3.854E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.549E-12
iter # 5 total cpu time : 28.3 secs av.it.: 10.3
thresh= 2.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.592E-14
iter # 6 total cpu time : 28.7 secs av.it.: 9.1
thresh= 1.610E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.523E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 28.9 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.090E-08
iter # 2 total cpu time : 29.3 secs av.it.: 8.8
thresh= 2.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.231E-09
iter # 3 total cpu time : 29.7 secs av.it.: 8.9
thresh= 7.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
iter # 4 total cpu time : 30.1 secs av.it.: 8.8
thresh= 3.300E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.103E-13
iter # 5 total cpu time : 30.5 secs av.it.: 8.7
thresh= 9.002E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.500000000 0.000000000
2 0.000000000 -0.500000000 0.000000000
3 0.500000000 0.000000000 0.000000000
4 0.000000000 0.000000000 0.500000000
5 0.000000000 0.000000000 -0.500000000
6 -0.500000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.500000000 0.000000000 )
**************************************************************************
freq ( 1) = 6.439699 [THz] = 214.805227 [cm-1]
freq ( 2) = 6.439699 [THz] = 214.805227 [cm-1]
freq ( 3) = 7.951401 [THz] = 265.230173 [cm-1]
freq ( 4) = 8.275339 [THz] = 276.035605 [cm-1]
freq ( 5) = 8.275339 [THz] = 276.035605 [cm-1]
freq ( 6) = 16.386860 [THz] = 546.606824 [cm-1]
**************************************************************************
Mode symmetry, C_4v (4mm) point group:
freq ( 1- 2) = 214.8 [cm-1] --> E G_5 D_5
freq ( 3- 3) = 265.2 [cm-1] --> A_1 G_1 D_1
freq ( 4- 5) = 276.0 [cm-1] --> E G_5 D_5
freq ( 6- 6) = 546.6 [cm-1] --> A_1 G_1 D_1
Calculation of q = 0.7500000 -0.2500000 0.7500000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 187 6855 6855 1639
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [0,1,0]
cryst. s( 4) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
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 = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [1,1,0]
cryst. s(10) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(11) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(12) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(13) = ( 1 0 0 )
( 1 0 -1 )
( 1 -1 0 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 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 [0,0,1]
cryst. s(20) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 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. 180 deg rotation - cart. axis [1,1,0]
cryst. s(25) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(25) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 26 180 deg rotation - cart. axis [1,0,0]
cryst. s(26) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 180 deg rotation - cart. axis [1,0,1]
cryst. s(27) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(27) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 = 35 120 deg rotation - cart. axis [1,-1,1]
cryst. s(35) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(35) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 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. 180 deg rotation - cart. axis [0,1,1]
cryst. s(39) = ( 1 -1 0 )
( 0 -1 0 )
( 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 = 40 180 deg rotation - cart. axis [0,1,1]
cryst. s(40) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
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 inversion
cryst. s(46) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(46) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 )
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
identity
8C3 17 21 19 35 18 22 24 23
120 deg rotation - cart. axis [-1,-1,-1]
3C2 4 26 20
180 deg rotation - cart. axis [0,1,0]
6C4 7 8 44 36 34 29
90 deg rotation - cart. axis [0,1,0]
6C2' 9 27 40 10 28 37
180 deg rotation - cart. axis [-1,0,1]
i 46
inversion
8S6 11 12 42 41 43 45 47 48
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 3 5 13
inv. 180 deg rotation - cart. axis [0,0,1]
6S4 14 15 16 33 31 32
inv. 90 deg rotation - cart. axis [0,1,0]
6s_d 2 6 39 25 38 30
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 80
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 10) = ( 1.5000000 -0.5000000 1.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 12) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 17) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 18) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000
k( 19) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 20) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 21) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 22) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 23) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k( 24) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 26) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000
k( 27) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 28) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 29) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 30) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 32) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 34) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 35) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 36) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000
k( 37) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 38) = ( 1.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 39) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0312500
k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 41) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0625000
k( 44) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 45) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 46) = ( 1.5000000 0.0000000 1.5000000), wk = 0.0000000
k( 47) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
k( 48) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0000000
k( 49) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0625000
k( 50) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0000000
k( 51) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0625000
k( 52) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
k( 53) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0625000
k( 54) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 55) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 56) = ( 1.5000000 -1.0000000 1.0000000), wk = 0.0000000
k( 57) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 58) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 59) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0625000
k( 60) = ( 1.0000000 0.5000000 1.5000000), wk = 0.0000000
k( 61) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0625000
k( 62) = ( 0.5000000 -1.0000000 1.5000000), wk = 0.0000000
k( 63) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0625000
k( 64) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 66) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 67) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0625000
k( 68) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 69) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0625000
k( 70) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
k( 71) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 72) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000
k( 73) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0625000
k( 74) = ( 1.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 75) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 76) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 77) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 78) = ( 1.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 79) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 80) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 4) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500
k( 10) = ( 0.0000000 0.5000000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k( 12) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 16) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 18) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 21) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0312500
k( 22) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 26) = ( -0.2500000 0.0000000 -0.7500000), wk = 0.0000000
k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 28) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 -0.7500000), wk = 0.0000000
k( 33) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 34) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k( 35) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 36) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0000000
k( 37) = ( -0.7500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 38) = ( -0.7500000 -0.2500000 -1.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500
k( 40) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 41) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0625000
k( 44) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 45) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
k( 46) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0000000
k( 47) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0625000
k( 48) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0000000
k( 49) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0625000
k( 50) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0000000
k( 51) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000
k( 52) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0000000
k( 53) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 54) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 55) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 56) = ( -0.2500000 0.0000000 -1.2500000), wk = 0.0000000
k( 57) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0625000
k( 58) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 59) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 60) = ( 0.2500000 1.0000000 -0.2500000), wk = 0.0000000
k( 61) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0625000
k( 62) = ( 0.5000000 0.2500000 -0.7500000), wk = 0.0000000
k( 63) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k( 64) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0000000
k( 65) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500
k( 66) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 67) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0625000
k( 68) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 69) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0625000
k( 70) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 71) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 72) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 73) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0625000
k( 74) = ( -0.2500000 0.0000000 -1.0000000), wk = 0.0000000
k( 75) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 76) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000
k( 77) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0625000
k( 78) = ( -0.2500000 -0.2500000 -1.2500000), wk = 0.0000000
k( 79) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 80) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 4.19 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.05 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 8.01 MB
Estimated max dynamical RAM per process > 8.87 MB
The potential is recalculated from file :
./_ph0/lif.q_5/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 2.1 secs
Computing kpt #: 2
total cpu time spent up to now is 2.1 secs
Computing kpt #: 3
total cpu time spent up to now is 2.1 secs
Computing kpt #: 4
total cpu time spent up to now is 2.1 secs
Computing kpt #: 5
total cpu time spent up to now is 2.1 secs
Computing kpt #: 6
total cpu time spent up to now is 2.1 secs
Computing kpt #: 7
total cpu time spent up to now is 2.2 secs
Computing kpt #: 8
total cpu time spent up to now is 2.2 secs
Computing kpt #: 9
total cpu time spent up to now is 2.2 secs
Computing kpt #: 10
total cpu time spent up to now is 2.2 secs
Computing kpt #: 11
total cpu time spent up to now is 2.2 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 2.3 secs
Computing kpt #: 14
total cpu time spent up to now is 2.3 secs
Computing kpt #: 15
total cpu time spent up to now is 2.3 secs
Computing kpt #: 16
total cpu time spent up to now is 2.3 secs
Computing kpt #: 17
total cpu time spent up to now is 2.3 secs
Computing kpt #: 18
total cpu time spent up to now is 2.4 secs
Computing kpt #: 19
total cpu time spent up to now is 2.4 secs
Computing kpt #: 20
total cpu time spent up to now is 2.4 secs
Computing kpt #: 21
total cpu time spent up to now is 2.4 secs
Computing kpt #: 22
total cpu time spent up to now is 2.4 secs
Computing kpt #: 23
total cpu time spent up to now is 2.4 secs
Computing kpt #: 24
total cpu time spent up to now is 2.5 secs
Computing kpt #: 25
total cpu time spent up to now is 2.5 secs
Computing kpt #: 26
total cpu time spent up to now is 2.5 secs
Computing kpt #: 27
total cpu time spent up to now is 2.5 secs
Computing kpt #: 28
total cpu time spent up to now is 2.5 secs
Computing kpt #: 29
total cpu time spent up to now is 2.5 secs
Computing kpt #: 30
total cpu time spent up to now is 2.6 secs
Computing kpt #: 31
total cpu time spent up to now is 2.6 secs
Computing kpt #: 32
total cpu time spent up to now is 2.6 secs
Computing kpt #: 33
total cpu time spent up to now is 2.6 secs
Computing kpt #: 34
total cpu time spent up to now is 2.6 secs
Computing kpt #: 35
total cpu time spent up to now is 2.6 secs
Computing kpt #: 36
total cpu time spent up to now is 2.7 secs
Computing kpt #: 37
total cpu time spent up to now is 2.7 secs
Computing kpt #: 38
total cpu time spent up to now is 2.7 secs
Computing kpt #: 39
total cpu time spent up to now is 2.7 secs
Computing kpt #: 40
total cpu time spent up to now is 2.7 secs
Computing kpt #: 41
total cpu time spent up to now is 2.7 secs
Computing kpt #: 42
total cpu time spent up to now is 2.7 secs
Computing kpt #: 43
total cpu time spent up to now is 2.8 secs
Computing kpt #: 44
total cpu time spent up to now is 2.8 secs
Computing kpt #: 45
total cpu time spent up to now is 2.8 secs
Computing kpt #: 46
total cpu time spent up to now is 2.8 secs
Computing kpt #: 47
total cpu time spent up to now is 2.8 secs
Computing kpt #: 48
total cpu time spent up to now is 2.8 secs
Computing kpt #: 49
total cpu time spent up to now is 2.9 secs
Computing kpt #: 50
total cpu time spent up to now is 2.9 secs
Computing kpt #: 51
total cpu time spent up to now is 2.9 secs
Computing kpt #: 52
total cpu time spent up to now is 2.9 secs
Computing kpt #: 53
total cpu time spent up to now is 2.9 secs
Computing kpt #: 54
total cpu time spent up to now is 2.9 secs
Computing kpt #: 55
total cpu time spent up to now is 3.0 secs
Computing kpt #: 56
total cpu time spent up to now is 3.0 secs
Computing kpt #: 57
total cpu time spent up to now is 3.0 secs
Computing kpt #: 58
total cpu time spent up to now is 3.0 secs
Computing kpt #: 59
total cpu time spent up to now is 3.0 secs
Computing kpt #: 60
total cpu time spent up to now is 3.0 secs
Computing kpt #: 61
total cpu time spent up to now is 3.0 secs
Computing kpt #: 62
total cpu time spent up to now is 3.1 secs
Computing kpt #: 63
total cpu time spent up to now is 3.1 secs
Computing kpt #: 64
total cpu time spent up to now is 3.1 secs
Computing kpt #: 65
total cpu time spent up to now is 3.1 secs
Computing kpt #: 66
total cpu time spent up to now is 3.1 secs
Computing kpt #: 67
total cpu time spent up to now is 3.1 secs
Computing kpt #: 68
total cpu time spent up to now is 3.2 secs
Computing kpt #: 69
total cpu time spent up to now is 3.2 secs
Computing kpt #: 70
total cpu time spent up to now is 3.2 secs
Computing kpt #: 71
total cpu time spent up to now is 3.2 secs
Computing kpt #: 72
total cpu time spent up to now is 3.2 secs
Computing kpt #: 73
total cpu time spent up to now is 3.2 secs
Computing kpt #: 74
total cpu time spent up to now is 3.3 secs
Computing kpt #: 75
total cpu time spent up to now is 3.3 secs
Computing kpt #: 76
total cpu time spent up to now is 3.3 secs
Computing kpt #: 77
total cpu time spent up to now is 3.3 secs
Computing kpt #: 78
total cpu time spent up to now is 3.3 secs
Computing kpt #: 79
total cpu time spent up to now is 3.3 secs
Computing kpt #: 80
total cpu time spent up to now is 3.4 secs
ethr = 1.25E-10, avg # of iterations = 7.8
total cpu time spent up to now is 3.4 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.7500 1.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.5000-0.5000 1.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-1.2500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-1.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 1.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000 0.0000 1.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-0.5000 1.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000-0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000-0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-0.7500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-0.2500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.5000-0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500-0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.5000 0.0000 1.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 1.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.5000 1.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 1.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.7500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.5000-1.0000 1.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.0000 1.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000 0.5000 1.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500-0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.0000 1.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.2500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.7500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-1.2500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000-0.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.7500000 -0.2500000 0.7500000 )
2 Sym.Ops. (no 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 80
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 4) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 6) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 8) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500
k( 10) = ( 1.5000000 -0.5000000 1.5000000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 12) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 17) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 18) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000
k( 19) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 20) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 21) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 22) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 23) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k( 24) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 26) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000
k( 27) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 28) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 29) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 30) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 32) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 34) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 35) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 36) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000
k( 37) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 38) = ( 1.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 39) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0312500
k( 40) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 41) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0625000
k( 44) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 45) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
k( 46) = ( 1.5000000 0.0000000 1.5000000), wk = 0.0000000
k( 47) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
k( 48) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0000000
k( 49) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0625000
k( 50) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0000000
k( 51) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0625000
k( 52) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000
k( 53) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0625000
k( 54) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 55) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 56) = ( 1.5000000 -1.0000000 1.0000000), wk = 0.0000000
k( 57) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000
k( 58) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
k( 59) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0625000
k( 60) = ( 1.0000000 0.5000000 1.5000000), wk = 0.0000000
k( 61) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0625000
k( 62) = ( 0.5000000 -1.0000000 1.5000000), wk = 0.0000000
k( 63) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0625000
k( 64) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 66) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
k( 67) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0625000
k( 68) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 69) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0625000
k( 70) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000
k( 71) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 72) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000
k( 73) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0625000
k( 74) = ( 1.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 75) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 76) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 77) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 78) = ( 1.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 79) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 80) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 4) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500
k( 10) = ( 0.0000000 0.5000000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k( 12) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 16) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 18) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 21) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0312500
k( 22) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
k( 26) = ( -0.2500000 0.0000000 -0.7500000), wk = 0.0000000
k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 28) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
k( 31) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 -0.7500000), wk = 0.0000000
k( 33) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 34) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
k( 35) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 36) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0000000
k( 37) = ( -0.7500000 -0.5000000 -0.5000000), wk = 0.0625000
k( 38) = ( -0.7500000 -0.2500000 -1.0000000), wk = 0.0000000
k( 39) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500
k( 40) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 41) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0625000
k( 44) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 45) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0312500
k( 46) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0000000
k( 47) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0625000
k( 48) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0000000
k( 49) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0625000
k( 50) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0000000
k( 51) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000
k( 52) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0000000
k( 53) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000
k( 54) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 55) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 56) = ( -0.2500000 0.0000000 -1.2500000), wk = 0.0000000
k( 57) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0625000
k( 58) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k( 59) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000
k( 60) = ( 0.2500000 1.0000000 -0.2500000), wk = 0.0000000
k( 61) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0625000
k( 62) = ( 0.5000000 0.2500000 -0.7500000), wk = 0.0000000
k( 63) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
k( 64) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0000000
k( 65) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500
k( 66) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
k( 67) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0625000
k( 68) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 69) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0625000
k( 70) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 71) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 72) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 73) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0625000
k( 74) = ( -0.2500000 0.0000000 -1.0000000), wk = 0.0000000
k( 75) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 76) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000
k( 77) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0625000
k( 78) = ( -0.2500000 -0.2500000 -1.2500000), wk = 0.0000000
k( 79) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 80) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group C_s (m)
there are 2 classes
the character table:
E s
A' 1.00 1.00
A'' 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
s 2
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( -0.50561 0.00000 )
( 0.69884 0.01852 )
( -0.50561 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 2 1 modes - To be done
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.31628 0.00000 )
( -0.26127 -0.85538 )
( -0.31628 0.00000 )
Representation 3 1 modes - To be done
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.63243 0.00000 )
( 0.13066 0.42777 )
( -0.63243 -0.00000 )
Representation 4 1 modes - To be done
Irreps are as follows:
mode # 4
( -0.49432 0.00000 )
( -0.71479 -0.01894 )
( -0.49432 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 5 1 modes - To be done
Irreps are as follows:
mode # 5
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( 0.70711 0.00000 )
Representation 6 1 modes - To be done
Irreps are as follows:
mode # 6
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 30.39s CPU 32.01s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 32.3 secs av.it.: 4.7
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.321E-07
iter # 2 total cpu time : 32.8 secs av.it.: 9.5
thresh= 6.573E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.969E-08
iter # 3 total cpu time : 33.2 secs av.it.: 9.5
thresh= 3.157E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.551E-08
iter # 4 total cpu time : 33.7 secs av.it.: 9.3
thresh= 1.597E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.245E-09
iter # 5 total cpu time : 34.1 secs av.it.: 9.2
thresh= 3.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.276E-11
iter # 6 total cpu time : 34.6 secs av.it.: 9.2
thresh= 3.572E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.210E-13
iter # 7 total cpu time : 35.0 secs av.it.: 8.7
thresh= 3.479E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.579E-14
iter # 8 total cpu time : 35.4 secs av.it.: 9.0
thresh= 1.257E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 35.9 secs av.it.: 8.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.692E-04
iter # 2 total cpu time : 36.3 secs av.it.: 9.8
thresh= 1.301E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.807E-06
iter # 3 total cpu time : 36.8 secs av.it.: 9.2
thresh= 2.609E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-07
iter # 4 total cpu time : 37.2 secs av.it.: 9.9
thresh= 3.622E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.828E-08
iter # 5 total cpu time : 37.7 secs av.it.: 9.2
thresh= 2.414E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.121E-10
iter # 6 total cpu time : 38.1 secs av.it.: 9.0
thresh= 2.030E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.949E-11
iter # 7 total cpu time : 38.5 secs av.it.: 9.1
thresh= 4.414E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.151E-13
iter # 8 total cpu time : 39.0 secs av.it.: 9.2
thresh= 6.443E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.239E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 39.4 secs av.it.: 8.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.596E-04
iter # 2 total cpu time : 39.9 secs av.it.: 9.9
thresh= 1.263E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.013E-06
iter # 3 total cpu time : 40.4 secs av.it.: 9.2
thresh= 2.452E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.940E-08
iter # 4 total cpu time : 40.8 secs av.it.: 10.0
thresh= 2.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.684E-08
iter # 5 total cpu time : 41.3 secs av.it.: 9.2
thresh= 1.919E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.283E-10
iter # 6 total cpu time : 41.8 secs av.it.: 9.5
thresh= 2.298E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-11
iter # 7 total cpu time : 42.2 secs av.it.: 9.3
thresh= 3.165E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.818E-13
iter # 8 total cpu time : 42.7 secs av.it.: 9.4
thresh= 4.263E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 43.0 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-07
iter # 2 total cpu time : 43.4 secs av.it.: 8.9
thresh= 5.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.749E-08
iter # 3 total cpu time : 43.8 secs av.it.: 9.0
thresh= 1.658E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.472E-09
iter # 4 total cpu time : 44.3 secs av.it.: 9.8
thresh= 3.836E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.913E-10
iter # 5 total cpu time : 44.8 secs av.it.: 9.1
thresh= 2.217E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.522E-12
iter # 6 total cpu time : 45.2 secs av.it.: 8.8
thresh= 1.877E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.801E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 45.6 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.346E-05
iter # 2 total cpu time : 46.0 secs av.it.: 9.6
thresh= 7.312E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.427E-08
iter # 3 total cpu time : 46.5 secs av.it.: 9.4
thresh= 2.903E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.659E-09
iter # 4 total cpu time : 46.9 secs av.it.: 8.9
thresh= 7.523E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.170E-11
iter # 5 total cpu time : 47.3 secs av.it.: 9.4
thresh= 4.659E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.069E-13
iter # 6 total cpu time : 47.7 secs av.it.: 8.6
thresh= 3.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 48.0 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.419E-07
iter # 2 total cpu time : 48.4 secs av.it.: 8.1
thresh= 4.918E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-08
iter # 3 total cpu time : 48.8 secs av.it.: 8.5
thresh= 1.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.351E-11
iter # 4 total cpu time : 49.2 secs av.it.: 8.1
thresh= 6.596E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-12
iter # 5 total cpu time : 49.6 secs av.it.: 8.0
thresh= 1.847E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.235E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 24
List of q in the star:
1 0.750000000 -0.250000000 0.750000000
2 0.750000000 -0.250000000 -0.750000000
3 -0.750000000 -0.250000000 -0.750000000
4 -0.750000000 -0.250000000 0.750000000
5 -0.750000000 0.250000000 -0.750000000
6 -0.250000000 0.750000000 -0.750000000
7 -0.750000000 0.750000000 -0.250000000
8 0.750000000 0.250000000 0.750000000
9 -0.750000000 0.250000000 0.750000000
10 0.750000000 0.250000000 -0.750000000
11 -0.750000000 0.750000000 0.250000000
12 -0.250000000 0.750000000 0.750000000
13 0.250000000 0.750000000 -0.750000000
14 -0.250000000 -0.750000000 -0.750000000
15 0.750000000 0.750000000 -0.250000000
16 0.750000000 -0.750000000 0.250000000
17 -0.750000000 -0.750000000 -0.250000000
18 0.250000000 -0.750000000 0.750000000
19 -0.750000000 -0.750000000 0.250000000
20 0.250000000 0.750000000 0.750000000
21 -0.250000000 -0.750000000 0.750000000
22 0.750000000 0.750000000 0.250000000
23 0.250000000 -0.750000000 -0.750000000
24 0.750000000 -0.750000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.750000000 -0.250000000 0.750000000 )
**************************************************************************
freq ( 1) = 7.848036 [THz] = 261.782287 [cm-1]
freq ( 2) = 8.116331 [THz] = 270.731648 [cm-1]
freq ( 3) = 8.679011 [THz] = 289.500661 [cm-1]
freq ( 4) = 9.329376 [THz] = 311.194493 [cm-1]
freq ( 5) = 11.389726 [THz] = 379.920374 [cm-1]
freq ( 6) = 14.655244 [THz] = 488.846304 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1- 1) = 261.8 [cm-1] --> A''
freq ( 2- 2) = 270.7 [cm-1] --> A''
freq ( 3- 3) = 289.5 [cm-1] --> A'
freq ( 4- 4) = 311.2 [cm-1] --> A'
freq ( 5- 5) = 379.9 [cm-1] --> A'
freq ( 6- 6) = 488.8 [cm-1] --> A'
Calculation of q = 0.5000000 0.0000000 0.5000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 163 6855 6855 1459
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 1 0 0 )
( 1 0 -1 )
( 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 = 4 180 deg rotation - cart. axis [1,0,1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
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 = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 180 deg rotation - cart. axis [1,1,0]
cryst. s(10) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(10) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(11) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(12) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(13) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 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 [0,0,1]
cryst. s(20) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(20) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 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. 180 deg rotation - cart. axis [1,1,0]
cryst. s(25) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(25) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 26 180 deg rotation - cart. axis [1,0,0]
cryst. s(26) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 27 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(27) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 = 35 120 deg rotation - cart. axis [1,-1,1]
cryst. s(35) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(35) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 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. 180 deg rotation - cart. axis [0,1,1]
cryst. s(39) = ( 1 -1 0 )
( 0 -1 0 )
( 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 = 40 180 deg rotation - cart. axis [0,1,1]
cryst. s(40) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
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 inversion
cryst. s(46) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(46) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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 )
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
identity
8C3 17 21 35 22 18 24 23 19
120 deg rotation - cart. axis [-1,-1,-1]
3C2 20 26 27
180 deg rotation - cart. axis [0,0,1]
6C4 7 8 44 36 34 29
90 deg rotation - cart. axis [0,1,0]
6C2' 4 9 28 37 40 10
180 deg rotation - cart. axis [1,0,1]
i 46
inversion
8S6 11 12 41 45 43 47 48 42
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 3 5 13
inv. 180 deg rotation - cart. axis [0,1,0]
6S4 14 15 16 33 31 32
inv. 90 deg rotation - cart. axis [0,1,0]
6s_d 2 6 39 25 38 30
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 52
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 4) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 6) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000
k( 10) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 12) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 18) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 21) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 23) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 24) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 26) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 27) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.1250000
k( 28) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 29) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 30) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 31) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.1250000
k( 32) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 33) = ( -0.7500000 0.7500000 0.2500000), wk = 0.1250000
k( 34) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0000000
k( 35) = ( -0.2500000 0.7500000 0.7500000), wk = 0.1250000
k( 36) = ( 0.2500000 0.7500000 1.2500000), wk = 0.0000000
k( 37) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.1250000
k( 38) = ( 1.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 39) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 40) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 41) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
k( 44) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 45) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 46) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 47) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 48) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 49) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 50) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 51) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 52) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 6) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 8) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k( 10) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k( 12) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 16) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 0.0000000), wk = 0.1250000
k( 18) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 20) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 22) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000
k( 23) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 24) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0000000
k( 25) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 26) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0000000
k( 27) = ( 0.7500000 0.2500000 0.2500000), wk = 0.1250000
k( 28) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000
k( 30) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000
k( 31) = ( -0.2500000 0.0000000 0.5000000), wk = 0.1250000
k( 32) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 33) = ( 0.5000000 0.5000000 0.7500000), wk = 0.1250000
k( 34) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000
k( 35) = ( 0.5000000 0.7500000 0.5000000), wk = 0.1250000
k( 36) = ( 0.5000000 1.0000000 0.2500000), wk = 0.0000000
k( 37) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
k( 38) = ( -0.2500000 0.0000000 -1.0000000), wk = 0.0000000
k( 39) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0625000
k( 40) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 41) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 44) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 45) = ( 0.2500000 0.5000000 0.2500000), wk = 0.1250000
k( 46) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0000000
k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 48) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000
k( 49) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0625000
k( 50) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k( 51) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 2.74 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.03 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 6.54 MB
Estimated max dynamical RAM per process > 7.40 MB
The potential is recalculated from file :
./_ph0/lif.q_6/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 3.5 secs
Computing kpt #: 2
total cpu time spent up to now is 3.5 secs
Computing kpt #: 3
total cpu time spent up to now is 3.5 secs
Computing kpt #: 4
total cpu time spent up to now is 3.5 secs
Computing kpt #: 5
total cpu time spent up to now is 3.5 secs
Computing kpt #: 6
total cpu time spent up to now is 3.5 secs
Computing kpt #: 7
total cpu time spent up to now is 3.5 secs
Computing kpt #: 8
total cpu time spent up to now is 3.6 secs
Computing kpt #: 9
total cpu time spent up to now is 3.6 secs
Computing kpt #: 10
total cpu time spent up to now is 3.6 secs
Computing kpt #: 11
total cpu time spent up to now is 3.6 secs
Computing kpt #: 12
total cpu time spent up to now is 3.6 secs
Computing kpt #: 13
total cpu time spent up to now is 3.6 secs
Computing kpt #: 14
total cpu time spent up to now is 3.7 secs
Computing kpt #: 15
total cpu time spent up to now is 3.7 secs
Computing kpt #: 16
total cpu time spent up to now is 3.7 secs
Computing kpt #: 17
total cpu time spent up to now is 3.7 secs
Computing kpt #: 18
total cpu time spent up to now is 3.7 secs
Computing kpt #: 19
total cpu time spent up to now is 3.7 secs
Computing kpt #: 20
total cpu time spent up to now is 3.8 secs
Computing kpt #: 21
total cpu time spent up to now is 3.8 secs
Computing kpt #: 22
total cpu time spent up to now is 3.8 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 3.8 secs
Computing kpt #: 25
total cpu time spent up to now is 3.8 secs
Computing kpt #: 26
total cpu time spent up to now is 3.8 secs
Computing kpt #: 27
total cpu time spent up to now is 3.9 secs
Computing kpt #: 28
total cpu time spent up to now is 3.9 secs
Computing kpt #: 29
total cpu time spent up to now is 3.9 secs
Computing kpt #: 30
total cpu time spent up to now is 3.9 secs
Computing kpt #: 31
total cpu time spent up to now is 3.9 secs
Computing kpt #: 32
total cpu time spent up to now is 3.9 secs
Computing kpt #: 33
total cpu time spent up to now is 4.0 secs
Computing kpt #: 34
total cpu time spent up to now is 4.0 secs
Computing kpt #: 35
total cpu time spent up to now is 4.0 secs
Computing kpt #: 36
total cpu time spent up to now is 4.0 secs
Computing kpt #: 37
total cpu time spent up to now is 4.0 secs
Computing kpt #: 38
total cpu time spent up to now is 4.0 secs
Computing kpt #: 39
total cpu time spent up to now is 4.1 secs
Computing kpt #: 40
total cpu time spent up to now is 4.1 secs
Computing kpt #: 41
total cpu time spent up to now is 4.1 secs
Computing kpt #: 42
total cpu time spent up to now is 4.1 secs
Computing kpt #: 43
total cpu time spent up to now is 4.1 secs
Computing kpt #: 44
total cpu time spent up to now is 4.1 secs
Computing kpt #: 45
total cpu time spent up to now is 4.1 secs
Computing kpt #: 46
total cpu time spent up to now is 4.2 secs
Computing kpt #: 47
total cpu time spent up to now is 4.2 secs
Computing kpt #: 48
total cpu time spent up to now is 4.2 secs
Computing kpt #: 49
total cpu time spent up to now is 4.2 secs
Computing kpt #: 50
total cpu time spent up to now is 4.2 secs
Computing kpt #: 51
total cpu time spent up to now is 4.2 secs
Computing kpt #: 52
total cpu time spent up to now is 4.3 secs
ethr = 1.25E-10, avg # of iterations = 7.7
total cpu time spent up to now is 4.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-0.5000 1.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000 0.0000 1.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.0000 0.5000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 1.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000 0.0000 0.5000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500-0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500 0.7500 1.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.7500 0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.2500-0.7500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 1.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000 0.5000 1.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 1.0000-1.0000 0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000-0.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.5000000 0.0000000 0.5000000 )
4 Sym.Ops. (no 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 1 0 0 )
( 1 0 -1 )
( 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 = 4 180 deg rotation - cart. axis [1,0,1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 52
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
k( 4) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 6) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000
k( 10) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 12) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 16) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 17) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000
k( 18) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 19) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 20) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000
k( 21) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0625000
k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000
k( 23) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 24) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000
k( 25) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 26) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 27) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.1250000
k( 28) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000
k( 29) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
k( 30) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
k( 31) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.1250000
k( 32) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
k( 33) = ( -0.7500000 0.7500000 0.2500000), wk = 0.1250000
k( 34) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0000000
k( 35) = ( -0.2500000 0.7500000 0.7500000), wk = 0.1250000
k( 36) = ( 0.2500000 0.7500000 1.2500000), wk = 0.0000000
k( 37) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.1250000
k( 38) = ( 1.2500000 -0.7500000 0.7500000), wk = 0.0000000
k( 39) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 40) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
k( 41) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.1250000
k( 44) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 45) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 46) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000
k( 47) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 48) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 49) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
k( 50) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 51) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 52) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
k( 6) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 8) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
k( 10) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k( 12) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000
k( 16) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 0.0000000), wk = 0.1250000
k( 18) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
k( 20) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0000000
k( 21) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 22) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000
k( 23) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 24) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0000000
k( 25) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0625000
k( 26) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0000000
k( 27) = ( 0.7500000 0.2500000 0.2500000), wk = 0.1250000
k( 28) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000
k( 30) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000
k( 31) = ( -0.2500000 0.0000000 0.5000000), wk = 0.1250000
k( 32) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
k( 33) = ( 0.5000000 0.5000000 0.7500000), wk = 0.1250000
k( 34) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000
k( 35) = ( 0.5000000 0.7500000 0.5000000), wk = 0.1250000
k( 36) = ( 0.5000000 1.0000000 0.2500000), wk = 0.0000000
k( 37) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000
k( 38) = ( -0.2500000 0.0000000 -1.0000000), wk = 0.0000000
k( 39) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0625000
k( 40) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
k( 41) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500
k( 42) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 43) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
k( 44) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000
k( 45) = ( 0.2500000 0.5000000 0.2500000), wk = 0.1250000
k( 46) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0000000
k( 47) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 48) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000
k( 49) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0625000
k( 50) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
k( 51) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 52) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group C_2v (mm2)
there are 4 classes
the character table:
E C2 s_v s_v'
A_1 1.00 1.00 1.00 1.00
A_2 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 -1.00
B_2 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
C2 4
180 deg rotation - cart. axis [1,0,1]
s_v 3
inv. 180 deg rotation - cart. axis [0,1,0]
s_v' 2
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 6 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( -0.70711 -0.00000 )
( 0.00000 0.00000 )
( -0.70711 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 2 1 modes - To be done
Irreps are as follows:
mode # 2
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( -0.70711 -0.00000 )
Representation 3 1 modes - To be done
Irreps are as follows:
mode # 3
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( -0.70711 0.00000 )
( 0.00000 -0.00000 )
( 0.70711 0.00000 )
Representation 4 1 modes - To be done
Irreps are as follows:
mode # 4
( -0.70711 0.00000 )
( -0.00000 -0.00000 )
( 0.70711 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Representation 5 1 modes - 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 )
Representation 6 1 modes - To be done
Irreps are as follows:
mode # 6
( -0.00000 0.00000 )
( -1.00000 0.00000 )
( -0.00000 -0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
( 0.00000 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 48.31s CPU 50.62s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 50.8 secs av.it.: 4.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.554E-07
iter # 2 total cpu time : 51.1 secs av.it.: 9.1
thresh= 8.691E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-07
iter # 3 total cpu time : 51.4 secs av.it.: 9.0
thresh= 4.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.511E-08
iter # 4 total cpu time : 51.7 secs av.it.: 9.2
thresh= 1.585E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.037E-09
iter # 5 total cpu time : 52.0 secs av.it.: 9.0
thresh= 5.511E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-11
iter # 6 total cpu time : 52.2 secs av.it.: 9.0
thresh= 3.838E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.868E-13
iter # 7 total cpu time : 52.5 secs av.it.: 8.7
thresh= 6.219E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.668E-14
iter # 8 total cpu time : 52.8 secs av.it.: 8.8
thresh= 1.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.797E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 53.1 secs av.it.: 7.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.632E-04
iter # 2 total cpu time : 53.3 secs av.it.: 9.2
thresh= 1.906E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.091E-05
iter # 3 total cpu time : 53.6 secs av.it.: 8.8
thresh= 5.560E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-07
iter # 4 total cpu time : 53.9 secs av.it.: 9.5
thresh= 5.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.061E-07
iter # 5 total cpu time : 54.2 secs av.it.: 8.8
thresh= 3.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.628E-10
iter # 6 total cpu time : 54.5 secs av.it.: 9.1
thresh= 2.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-12
iter # 7 total cpu time : 54.8 secs av.it.: 8.7
thresh= 1.086E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-14
iter # 8 total cpu time : 55.0 secs av.it.: 8.7
thresh= 2.007E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.366E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 mode # 3
Self-consistent Calculation
iter # 1 total cpu time : 55.3 secs av.it.: 7.5
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.648E-05
iter # 2 total cpu time : 55.6 secs av.it.: 9.5
thresh= 6.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.430E-08
iter # 3 total cpu time : 55.9 secs av.it.: 9.1
thresh= 2.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.875E-09
iter # 4 total cpu time : 56.2 secs av.it.: 8.8
thresh= 7.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.704E-11
iter # 5 total cpu time : 56.5 secs av.it.: 9.3
thresh= 4.128E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.973E-14
iter # 6 total cpu time : 56.8 secs av.it.: 8.5
thresh= 2.824E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.800E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 mode # 4
Self-consistent Calculation
iter # 1 total cpu time : 57.0 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.454E-07
iter # 2 total cpu time : 57.2 secs av.it.: 7.8
thresh= 4.954E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.503E-08
iter # 3 total cpu time : 57.5 secs av.it.: 8.2
thresh= 1.582E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.328E-11
iter # 4 total cpu time : 57.7 secs av.it.: 8.3
thresh= 6.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.405E-13
iter # 5 total cpu time : 58.0 secs av.it.: 8.7
thresh= 7.352E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.437E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 5 mode # 5
Self-consistent Calculation
iter # 1 total cpu time : 58.3 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.649E-05
iter # 2 total cpu time : 58.6 secs av.it.: 9.5
thresh= 8.746E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-07
iter # 3 total cpu time : 58.9 secs av.it.: 9.4
thresh= 4.908E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.566E-09
iter # 4 total cpu time : 59.2 secs av.it.: 8.0
thresh= 8.103E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.404E-12
iter # 5 total cpu time : 59.5 secs av.it.: 9.2
thresh= 3.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.935E-13
iter # 6 total cpu time : 59.8 secs av.it.: 8.3
thresh= 4.398E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 6 mode # 6
Self-consistent Calculation
iter # 1 total cpu time : 60.0 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-07
iter # 2 total cpu time : 60.2 secs av.it.: 8.1
thresh= 4.869E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.454E-08
iter # 3 total cpu time : 60.5 secs av.it.: 8.1
thresh= 1.566E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.081E-11
iter # 4 total cpu time : 60.8 secs av.it.: 8.8
thresh= 7.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.757E-12
iter # 5 total cpu time : 61.0 secs av.it.: 7.7
thresh= 2.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.887E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.500000000 0.000000000 0.500000000
2 -0.500000000 0.000000000 0.500000000
3 -0.500000000 0.000000000 -0.500000000
4 0.500000000 0.000000000 -0.500000000
5 0.000000000 0.500000000 -0.500000000
6 -0.500000000 0.500000000 0.000000000
7 0.000000000 0.500000000 0.500000000
8 0.000000000 -0.500000000 -0.500000000
9 0.500000000 0.500000000 0.000000000
10 0.500000000 -0.500000000 0.000000000
11 -0.500000000 -0.500000000 0.000000000
12 0.000000000 -0.500000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.500000000 )
**************************************************************************
freq ( 1) = 6.295864 [THz] = 210.007412 [cm-1]
freq ( 2) = 7.859061 [THz] = 262.150062 [cm-1]
freq ( 3) = 9.028638 [THz] = 301.162932 [cm-1]
freq ( 4) = 9.499246 [THz] = 316.860735 [cm-1]
freq ( 5) = 10.341028 [THz] = 344.939567 [cm-1]
freq ( 6) = 15.851304 [THz] = 528.742582 [cm-1]
**************************************************************************
Mode symmetry, C_2v (mm2) point group:
freq ( 1- 1) = 210.0 [cm-1] --> B_1 D_3 S_3
freq ( 2- 2) = 262.2 [cm-1] --> B_1 D_3 S_3
freq ( 3- 3) = 301.2 [cm-1] --> B_2 D_4 S_4
freq ( 4- 4) = 316.9 [cm-1] --> B_2 D_4 S_4
freq ( 5- 5) = 344.9 [cm-1] --> A_1 D_1 S_1
freq ( 6- 6) = 528.7 [cm-1] --> A_1 D_1 S_1
Calculation of q = 0.0000000 -1.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 169 6855 6855 1471
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 1 0 0 )
( 1 0 -1 )
( 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 = 4 180 deg rotation - cart. axis [1,0,1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
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 = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 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 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 1 -1 )
( 0 0 -1 )
( 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 [0,0,1]
cryst. s(13) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 180 deg rotation - cart. axis [1,0,0]
cryst. s(14) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(15) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inversion
cryst. s(16) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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. 180 deg rotation - cart. axis [1,1,0]
cryst. s(25) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(25) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 26 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(26) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(26) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
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 = 28 180 deg rotation - cart. axis [0,1,-1]
cryst. s(28) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 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. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(33) = ( 0 0 -1 )
( 1 0 -1 )
( 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 = 35 120 deg rotation - cart. axis [1,-1,1]
cryst. s(35) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(35) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 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. 180 deg rotation - cart. axis [0,1,1]
cryst. s(39) = ( 1 -1 0 )
( 0 -1 0 )
( 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 = 40 180 deg rotation - cart. axis [0,1,1]
cryst. s(40) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
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 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(46) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
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 )
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
identity
8C3 17 21 35 22 18 24 23 19
120 deg rotation - cart. axis [-1,-1,-1]
3C2 13 14 15
180 deg rotation - cart. axis [0,0,1]
6C4 7 8 44 36 29 34
90 deg rotation - cart. axis [0,1,0]
6C2' 4 9 40 28 20 37
180 deg rotation - cart. axis [1,0,1]
i 16
inversion
8S6 26 27 41 45 43 47 48 42
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 3 5 10
inv. 180 deg rotation - cart. axis [0,1,0]
6S4 11 12 46 33 32 31
inv. 90 deg rotation - cart. axis [0,1,0]
6s_d 2 6 38 39 30 25
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 4) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.2500000
k( 10) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 18) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.2500000 0.7500000 0.7500000), wk = 0.5000000
k( 20) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 21) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
k( 22) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0000000
k( 23) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 24) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 25) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 26) = ( -1.0000000 -1.5000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k( 10) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 16) = ( 0.2500000 -1.0000000 -0.7500000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.1250000
k( 18) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 19) = ( 0.5000000 0.7500000 0.5000000), wk = 0.5000000
k( 20) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000
k( 21) = ( 0.2500000 0.5000000 0.2500000), wk = 0.2500000
k( 22) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0000000
k( 23) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 24) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 25) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 26) = ( 0.5000000 -0.7500000 -0.2500000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 1.40 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.05 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 5.22 MB
Estimated max dynamical RAM per process > 6.07 MB
The potential is recalculated from file :
./_ph0/lif.q_7/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 4.3 secs
Computing kpt #: 2
total cpu time spent up to now is 4.3 secs
Computing kpt #: 3
total cpu time spent up to now is 4.4 secs
Computing kpt #: 4
total cpu time spent up to now is 4.4 secs
Computing kpt #: 5
total cpu time spent up to now is 4.4 secs
Computing kpt #: 6
total cpu time spent up to now is 4.4 secs
Computing kpt #: 7
total cpu time spent up to now is 4.4 secs
Computing kpt #: 8
total cpu time spent up to now is 4.4 secs
Computing kpt #: 9
total cpu time spent up to now is 4.5 secs
Computing kpt #: 10
total cpu time spent up to now is 4.5 secs
Computing kpt #: 11
total cpu time spent up to now is 4.5 secs
Computing kpt #: 12
total cpu time spent up to now is 4.5 secs
Computing kpt #: 13
total cpu time spent up to now is 4.5 secs
Computing kpt #: 14
total cpu time spent up to now is 4.5 secs
Computing kpt #: 15
total cpu time spent up to now is 4.5 secs
Computing kpt #: 16
total cpu time spent up to now is 4.6 secs
Computing kpt #: 17
total cpu time spent up to now is 4.6 secs
Computing kpt #: 18
total cpu time spent up to now is 4.6 secs
Computing kpt #: 19
total cpu time spent up to now is 4.6 secs
Computing kpt #: 20
total cpu time spent up to now is 4.6 secs
Computing kpt #: 21
total cpu time spent up to now is 4.6 secs
Computing kpt #: 22
total cpu time spent up to now is 4.7 secs
Computing kpt #: 23
total cpu time spent up to now is 4.7 secs
Computing kpt #: 24
total cpu time spent up to now is 4.7 secs
Computing kpt #: 25
total cpu time spent up to now is 4.7 secs
Computing kpt #: 26
total cpu time spent up to now is 4.7 secs
ethr = 1.25E-10, avg # of iterations = 7.5
total cpu time spent up to now is 4.7 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.7500-1.2500 0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-2.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-2.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.2500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000-0.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000-1.5000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( 0.0000000 -1.0000000 0.0000000 )
17 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 [-1,0,1]
cryst. s( 2) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 2) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( 1 0 0 )
( 1 0 -1 )
( 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 = 4 180 deg rotation - cart. axis [1,0,1]
cryst. s( 4) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 4) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
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 = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 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 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 1 -1 )
( 0 0 -1 )
( 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 [0,0,1]
cryst. s(13) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 180 deg rotation - cart. axis [1,0,0]
cryst. s(14) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(15) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inversion
cryst. s(16) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(16) = ( -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 = 17 identity
cryst. s(17) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(17) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 26
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 4) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.2500000
k( 10) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
k( 16) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 18) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.2500000 0.7500000 0.7500000), wk = 0.5000000
k( 20) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000
k( 21) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
k( 22) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0000000
k( 23) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0625000
k( 24) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 25) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 26) = ( -1.0000000 -1.5000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
k( 4) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 8) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k( 10) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1250000
k( 16) = ( 0.2500000 -1.0000000 -0.7500000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.1250000
k( 18) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 19) = ( 0.5000000 0.7500000 0.5000000), wk = 0.5000000
k( 20) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000
k( 21) = ( 0.2500000 0.5000000 0.2500000), wk = 0.2500000
k( 22) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0000000
k( 23) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
k( 24) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 25) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0625000
k( 26) = ( 0.5000000 -0.7500000 -0.2500000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group D_4h(4/mmm)
there are 10 classes
the character table:
E 2C4 C2 2C2' 2C2'' i 2S4 s_h 2s_v 2s_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
B_1g 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
B_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 0.00 -2.00 0.00 0.00 2.00 0.00 -2.00 0.00 0.00
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
B_1u 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 -1.00 1.00
B_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 0.00 -2.00 0.00 0.00 -2.00 0.00 2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2C4 7 8
inv. 90 deg rotation - cart. axis [0,1,0]
C2 15
120 deg rotation - cart. axis [-1,-1,-1]
2C2' 13 14
inversion
2C2'' 4 9
180 deg rotation - cart. axis [1,0,1]
i 16
inv. 120 deg rotation - cart. axis [1,-1,1]
2S4 11 12
180 deg rotation - cart. axis [0,0,1]
s_h 3
inv. 180 deg rotation - cart. axis [0,1,0]
2s_v 5 10
90 deg rotation - cart. axis [0,1,0]
2s_d 2 6
inv. 180 deg rotation - cart. axis [-1,0,1]
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( 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 2 1 modes - 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 )
Representation 3 2 modes - To be done
Irreps are as follows:
mode # 3 mode # 4
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
( -0.31623 0.00000 ) ( -0.94868 0.00000 )
( -0.00000 0.00000 ) ( -0.00000 0.00000 )
( 0.94868 0.00000 ) ( -0.31623 0.00000 )
Representation 4 2 modes - To be done
Irreps are as follows:
mode # 5 mode # 6
( -0.70711 0.00000 ) ( -0.70711 0.00000 )
( -0.00000 0.00000 ) ( 0.00000 0.00000 )
( 0.70711 0.00000 ) ( -0.70711 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 )
Alpha used in Ewald sum = 2.5000
PHONON : 58.79s CPU 1m 1.60s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 61.7 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-04
iter # 2 total cpu time : 61.9 secs av.it.: 8.4
thresh= 1.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.653E-06
iter # 3 total cpu time : 62.0 secs av.it.: 7.9
thresh= 2.579E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.677E-08
iter # 4 total cpu time : 62.2 secs av.it.: 7.8
thresh= 1.295E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.257E-10
iter # 5 total cpu time : 62.3 secs av.it.: 7.9
thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.176E-13
iter # 6 total cpu time : 62.4 secs av.it.: 7.2
thresh= 9.042E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.843E-14
iter # 7 total cpu time : 62.6 secs av.it.: 7.5
thresh= 1.686E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.985E-17
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 62.7 secs av.it.: 4.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.470E-07
iter # 2 total cpu time : 62.8 secs av.it.: 8.0
thresh= 5.891E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.071E-08
iter # 3 total cpu time : 63.0 secs av.it.: 7.8
thresh= 1.753E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.171E-09
iter # 4 total cpu time : 63.1 secs av.it.: 7.5
thresh= 4.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.481E-12
iter # 5 total cpu time : 63.3 secs av.it.: 7.7
thresh= 2.341E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.079E-14
iter # 6 total cpu time : 63.4 secs av.it.: 8.5
thresh= 1.039E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.439E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 63.7 secs av.it.: 7.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.538E-05
iter # 2 total cpu time : 64.0 secs av.it.: 9.9
thresh= 3.922E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.770E-08
iter # 3 total cpu time : 64.3 secs av.it.: 9.8
thresh= 1.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-09
iter # 4 total cpu time : 64.6 secs av.it.: 9.2
thresh= 3.725E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.643E-12
iter # 5 total cpu time : 64.9 secs av.it.: 9.8
thresh= 2.375E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.324E-14
iter # 6 total cpu time : 65.2 secs av.it.: 8.6
thresh= 1.823E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.537E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 65.4 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.938E-08
iter # 2 total cpu time : 65.7 secs av.it.: 8.5
thresh= 2.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.132E-09
iter # 3 total cpu time : 66.0 secs av.it.: 8.5
thresh= 7.831E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.158E-11
iter # 4 total cpu time : 66.2 secs av.it.: 8.8
thresh= 3.402E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-12
iter # 5 total cpu time : 66.5 secs av.it.: 8.0
thresh= 1.053E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.000000000 -1.000000000 0.000000000
2 -1.000000000 0.000000000 0.000000000
3 0.000000000 0.000000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 8.583744 [THz] = 286.322877 [cm-1]
freq ( 2) = 8.583744 [THz] = 286.322877 [cm-1]
freq ( 3) = 8.869077 [THz] = 295.840575 [cm-1]
freq ( 4) = 8.869077 [THz] = 295.840575 [cm-1]
freq ( 5) = 10.697822 [THz] = 356.840923 [cm-1]
freq ( 6) = 13.804998 [THz] = 460.485162 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1- 2) = 286.3 [cm-1] --> E_u X_5' M_5'
freq ( 3- 4) = 295.8 [cm-1] --> E_u X_5' M_5'
freq ( 5- 5) = 356.8 [cm-1] --> A_2u X_4' M_4'
freq ( 6- 6) = 460.5 [cm-1] --> A_2u X_4' M_4'
Calculation of q = -0.5000000 -1.0000000 0.0000000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 187 6855 6855 1639
Using Slab Decomposition
Title:
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.560877 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
atomic species valence mass pseudopotential
Li 1.00 6.94100 Li( 1.00)
F 7.00 18.99840 F ( 1.00)
48 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 5) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 6 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s( 6) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 180 deg rotation - cart. axis [0,1,1]
cryst. s( 7) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 8 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 9 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 11 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 -1 1 )
( 1 -1 0 )
( 0 -1 0 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 12 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 1 -1 )
( 0 0 -1 )
( 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 [0,0,1]
cryst. s(13) = ( 0 1 -1 )
( 1 0 -1 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 180 deg rotation - cart. axis [1,0,1]
cryst. s(14) = ( -1 0 0 )
( 0 0 -1 )
( 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 = 15 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( -1 0 0 )
( -1 0 1 )
( -1 1 0 )
cart. s(15) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inversion
cryst. s(16) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
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. 180 deg rotation - cart. axis [1,1,0]
cryst. s(25) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(25) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 26 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(26) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(26) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
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 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( 0 1 -1 )
( 0 1 0 )
( -1 1 0 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
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 [1,0,1]
cryst. s(33) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 = 35 120 deg rotation - cart. axis [1,-1,1]
cryst. s(35) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s(35) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 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. 180 deg rotation - cart. axis [0,1,1]
cryst. s(39) = ( 1 -1 0 )
( 0 -1 0 )
( 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 90 deg rotation - cart. axis [0,1,0]
cryst. s(40) = ( 0 1 -1 )
( -1 1 0 )
( 0 1 0 )
cart. s(40) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 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 90 deg rotation - cart. axis [0,-1,0]
cryst. s(46) = ( 0 -1 1 )
( 0 0 1 )
( -1 0 1 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 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 )
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
identity
8C3 17 35 19 18 21 24 23 22
120 deg rotation - cart. axis [-1,-1,-1]
3C2 4 13 15
180 deg rotation - cart. axis [1,0,0]
6C4 29 34 46 40 36 44
90 deg rotation - cart. axis [0,0,1]
6C2' 5 7 37 20 14 9
180 deg rotation - cart. axis [0,1,-1]
i 16
inversion
8S6 26 41 42 43 48 45 27 47
inv. 120 deg rotation - cart. axis [1,-1,1]
3s_h 2 3 28
inv. 180 deg rotation - cart. axis [0,1,0]
6S4 6 8 32 31 12 11
inv. 90 deg rotation - cart. axis [-1,0,0]
6s_d 10 33 30 25 38 39
inv. 180 deg rotation - cart. axis [-1,0,1]
Cartesian axes
site n. atom positions (alat units)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.5000000 0.5000000 0.5000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 32
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 4) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.2500000
k( 10) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0625000
k( 14) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0312500
k( 16) = ( -1.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 18) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.2500000
k( 20) = ( -1.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k( 21) = ( -0.2500000 0.7500000 0.7500000), wk = 0.2500000
k( 22) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 23) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.1250000
k( 24) = ( -1.0000000 -1.0000000 -0.5000000), wk = 0.0000000
k( 25) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 26) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 27) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 28) = ( -1.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 1.0000000 0.5000000), wk = 0.1250000
k( 30) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 31) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
k( 4) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k( 10) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 14) = ( 0.2500000 -1.0000000 -0.7500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500
k( 16) = ( 0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.2500000
k( 20) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.2500000
k( 22) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.1250000
k( 24) = ( 0.2500000 -0.7500000 0.0000000), wk = 0.0000000
k( 25) = ( 0.2500000 0.5000000 0.2500000), wk = 0.1250000
k( 26) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 27) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 28) = ( 0.7500000 -0.5000000 0.2500000), wk = 0.0000000
k( 29) = ( 0.2500000 0.7500000 0.5000000), wk = 0.1250000
k( 30) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000
k( 31) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
Dynamical RAM for wfc: 0.05 MB
Dynamical RAM for wfc (w. buffer): 1.71 MB
Dynamical RAM for str. fact: 0.21 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.28 MB
Dynamical RAM for qrad: 1.05 MB
Dynamical RAM for rho,v,vnew: 0.76 MB
Dynamical RAM for G-vectors: 0.44 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.21 MB
Dynamical RAM for hpsi: 0.21 MB
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
Estimated static dynamical RAM per process > 5.53 MB
Estimated max dynamical RAM per process > 6.38 MB
The potential is recalculated from file :
./_ph0/lif.q_8/lif.save/charge-density
Starting wfcs are 32 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 4.8 secs
Computing kpt #: 2
total cpu time spent up to now is 4.8 secs
Computing kpt #: 3
total cpu time spent up to now is 4.9 secs
Computing kpt #: 4
total cpu time spent up to now is 4.9 secs
Computing kpt #: 5
total cpu time spent up to now is 4.9 secs
Computing kpt #: 6
total cpu time spent up to now is 4.9 secs
Computing kpt #: 7
total cpu time spent up to now is 4.9 secs
Computing kpt #: 8
total cpu time spent up to now is 5.0 secs
Computing kpt #: 9
total cpu time spent up to now is 5.0 secs
Computing kpt #: 10
total cpu time spent up to now is 5.0 secs
Computing kpt #: 11
total cpu time spent up to now is 5.0 secs
Computing kpt #: 12
total cpu time spent up to now is 5.0 secs
Computing kpt #: 13
total cpu time spent up to now is 5.0 secs
Computing kpt #: 14
total cpu time spent up to now is 5.0 secs
Computing kpt #: 15
total cpu time spent up to now is 5.1 secs
Computing kpt #: 16
total cpu time spent up to now is 5.1 secs
Computing kpt #: 17
total cpu time spent up to now is 5.1 secs
Computing kpt #: 18
total cpu time spent up to now is 5.1 secs
Computing kpt #: 19
total cpu time spent up to now is 5.1 secs
Computing kpt #: 20
total cpu time spent up to now is 5.1 secs
Computing kpt #: 21
total cpu time spent up to now is 5.2 secs
Computing kpt #: 22
total cpu time spent up to now is 5.2 secs
Computing kpt #: 23
total cpu time spent up to now is 5.2 secs
Computing kpt #: 24
total cpu time spent up to now is 5.2 secs
Computing kpt #: 25
total cpu time spent up to now is 5.2 secs
Computing kpt #: 26
total cpu time spent up to now is 5.2 secs
Computing kpt #: 27
total cpu time spent up to now is 5.2 secs
Computing kpt #: 28
total cpu time spent up to now is 5.3 secs
Computing kpt #: 29
total cpu time spent up to now is 5.3 secs
Computing kpt #: 30
total cpu time spent up to now is 5.3 secs
Computing kpt #: 31
total cpu time spent up to now is 5.3 secs
Computing kpt #: 32
total cpu time spent up to now is 5.3 secs
ethr = 1.25E-10, avg # of iterations = 7.6
total cpu time spent up to now is 5.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500-0.7500-0.2500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-0.5000 0.0000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-1.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.0000 0.5000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-2.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000-2.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000-1.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.7500 0.2500-0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.2500-0.7500-0.7500 ( 854 PWs) bands (ev):
-19.4854 -0.9013 0.3816 0.3816
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
-19.0836 -1.9276 -0.6933 -0.1232
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000-0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.0000-1.0000-0.5000 ( 849 PWs) bands (ev):
-19.3802 -0.9565 -0.0215 -0.0215
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
-19.2153 -2.1006 0.2552 0.2552
occupation numbers
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
-18.9458 -2.5741 -0.5153 -0.5153
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-1.5000-1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.0000 1.0000 0.5000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
-19.1976 -1.4028 -0.8623 0.2559
occupation numbers
0.0000 0.0000 0.0000 0.0000
k = 0.5000 1.0000 0.0000 ( 848 PWs) bands (ev):
-18.9666 -1.6202 -1.6202 -0.3224
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
-19.7372 0.4873 0.4873 0.4873
occupation numbers
0.0000 0.0000 0.0000 0.0000
highest occupied level (ev): 0.4873
--
bravais-lattice index = 2
lattice parameter (alat) = 7.5609 a.u.
unit-cell volume = 108.0579 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 7.56088 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 Li 6.9410 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 F 18.9984 tau( 2) = ( -0.50000 0.50000 0.50000 )
Computing dynamical matrix for
q = ( -0.5000000 -1.0000000 0.0000000 )
8 Sym.Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 3) = ( 0 -1 1 )
( -1 0 1 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 -1 1 )
( 0 -1 0 )
( 1 -1 0 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 5) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 6 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s( 6) = ( 0 0 -1 )
( 1 0 -1 )
( 0 1 -1 )
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 7 180 deg rotation - cart. axis [0,1,1]
cryst. s( 7) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 8 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 1 0 )
( -1 0 1 )
( -1 0 0 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
G cutoff = 347.5328 ( 6855 G-vectors) FFT grid: ( 27, 27, 27)
number of k points= 32
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 4) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.2500000
k( 10) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 12) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0625000
k( 14) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0312500
k( 16) = ( -1.0000000 -2.0000000 0.0000000), wk = 0.0000000
k( 17) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
k( 18) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k( 19) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.2500000
k( 20) = ( -1.2500000 -0.7500000 -0.7500000), wk = 0.0000000
k( 21) = ( -0.2500000 0.7500000 0.7500000), wk = 0.2500000
k( 22) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0000000
k( 23) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.1250000
k( 24) = ( -1.0000000 -1.0000000 -0.5000000), wk = 0.0000000
k( 25) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 26) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
k( 27) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 28) = ( -1.5000000 -1.0000000 0.0000000), wk = 0.0000000
k( 29) = ( 0.0000000 1.0000000 0.5000000), wk = 0.1250000
k( 30) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000
k( 31) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
k( 4) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
k( 6) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
k( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
k( 8) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
k( 10) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1250000
k( 12) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0000000
k( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
k( 14) = ( 0.2500000 -1.0000000 -0.7500000), wk = 0.0000000
k( 15) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500
k( 16) = ( 0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
k( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000
k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k( 19) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.2500000
k( 20) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.2500000
k( 22) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
k( 23) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.1250000
k( 24) = ( 0.2500000 -0.7500000 0.0000000), wk = 0.0000000
k( 25) = ( 0.2500000 0.5000000 0.2500000), wk = 0.1250000
k( 26) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
k( 27) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
k( 28) = ( 0.7500000 -0.5000000 0.2500000), wk = 0.0000000
k( 29) = ( 0.2500000 0.7500000 0.5000000), wk = 0.1250000
k( 30) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000
k( 31) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0312500
k( 32) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
PseudoPot. # 1 for Li read from file:
../../pseudo/Li.pbe-mt_fhi.UPF
MD5 check sum: 3419f5616d131090147e867976aae79b
Pseudo is Norm-conserving + core correction, Zval = 1.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 433 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
PseudoPot. # 2 for F read from file:
../../pseudo/F.pbe-mt_fhi.UPF
MD5 check sum: bd08d802e66d287190150b65155e2e95
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 477 points, 3 beta functions with:
l(1) = 0
l(2) = 1
l(3) = 3
point group D_2d (-42m)
there are 5 classes
the character table:
E 2S4 C2 2C2' 2s_d
A_1 1.00 1.00 1.00 1.00 1.00
A_2 1.00 1.00 1.00 -1.00 -1.00
B_1 1.00 -1.00 1.00 1.00 -1.00
B_2 1.00 -1.00 1.00 -1.00 1.00
E 2.00 0.00 -2.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
2S4 6 8
inv. 90 deg rotation - cart. axis [-1,0,0]
C2 4
180 deg rotation - cart. axis [1,0,0]
2C2' 5 7
180 deg rotation - cart. axis [0,1,-1]
2s_d 2 3
inv. 180 deg rotation - cart. axis [0,1,0]
Atomic displacements:
There are 4 irreducible representations
Representation 1 1 modes - To be done
Irreps are as follows:
mode # 1
( 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 2 1 modes - To be done
Irreps are as follows:
mode # 2
( -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 3 2 modes - To be done
Irreps are as follows:
mode # 3 mode # 4
( -0.00000 -0.00000 ) ( -0.00000 -0.00000 )
( -0.99998 0.00000 ) ( -0.00611 -0.00000 )
( 0.00611 0.00007 ) ( -0.99991 -0.01172 )
( 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 2 modes - To be done
Irreps are as follows:
mode # 5 mode # 6
( 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 )
( -0.78391 0.00000 ) ( -0.62087 0.00000 )
( -0.62087 -0.00000 ) ( 0.78391 0.00000 )
Alpha used in Ewald sum = 2.5000
PHONON : 1m 4.09s CPU 1m 7.18s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 67.3 secs av.it.: 7.3
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.715E-05
iter # 2 total cpu time : 67.5 secs av.it.: 9.2
thresh= 8.784E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.874E-07
iter # 3 total cpu time : 67.7 secs av.it.: 9.2
thresh= 5.361E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.678E-09
iter # 4 total cpu time : 67.9 secs av.it.: 8.0
thresh= 8.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.273E-12
iter # 5 total cpu time : 68.1 secs av.it.: 8.8
thresh= 3.045E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.128E-14
iter # 6 total cpu time : 68.2 secs av.it.: 8.1
thresh= 2.475E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.175E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 mode # 2
Self-consistent Calculation
iter # 1 total cpu time : 68.4 secs av.it.: 4.1
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-07
iter # 2 total cpu time : 68.5 secs av.it.: 8.4
thresh= 5.287E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.688E-08
iter # 3 total cpu time : 68.7 secs av.it.: 8.9
thresh= 2.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.956E-08
iter # 4 total cpu time : 68.9 secs av.it.: 8.4
thresh= 1.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.389E-11
iter # 5 total cpu time : 69.1 secs av.it.: 8.8
thresh= 7.341E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-12
iter # 6 total cpu time : 69.2 secs av.it.: 8.3
thresh= 1.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.755E-14
iter # 7 total cpu time : 69.4 secs av.it.: 8.5
thresh= 1.938E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.368E-16
End of self-consistent calculation
Convergence has been achieved
Representation # 3 modes # 3 4
Self-consistent Calculation
iter # 1 total cpu time : 69.6 secs av.it.: 4.0
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.164E-08
iter # 2 total cpu time : 70.0 secs av.it.: 9.1
thresh= 2.483E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.190E-09
iter # 3 total cpu time : 70.3 secs av.it.: 8.4
thresh= 7.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.587E-11
iter # 4 total cpu time : 70.7 secs av.it.: 9.0
thresh= 8.710E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-12
iter # 5 total cpu time : 71.1 secs av.it.: 8.5
thresh= 1.120E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 4 modes # 5 6
Self-consistent Calculation
iter # 1 total cpu time : 71.4 secs av.it.: 7.6
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.859E-05
iter # 2 total cpu time : 71.8 secs av.it.: 10.3
thresh= 5.347E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-07
iter # 3 total cpu time : 72.2 secs av.it.: 9.9
thresh= 5.078E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-09
iter # 4 total cpu time : 72.5 secs av.it.: 9.3
thresh= 4.707E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.502E-12
iter # 5 total cpu time : 72.9 secs av.it.: 9.8
thresh= 3.082E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.594E-14
iter # 6 total cpu time : 73.2 secs av.it.: 9.1
thresh= 3.097E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.887E-15
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 -0.500000000 -1.000000000 0.000000000
2 0.000000000 1.000000000 0.500000000
3 0.000000000 -1.000000000 -0.500000000
4 0.500000000 1.000000000 0.000000000
5 -1.000000000 -0.500000000 0.000000000
6 0.000000000 -0.500000000 -1.000000000
Diagonalizing the dynamical matrix
q = ( -0.500000000 -1.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 8.960729 [THz] = 298.897740 [cm-1]
freq ( 2) = 9.829234 [THz] = 327.867962 [cm-1]
freq ( 3) = 9.829234 [THz] = 327.867962 [cm-1]
freq ( 4) = 10.112288 [THz] = 337.309610 [cm-1]
freq ( 5) = 11.581840 [THz] = 386.328591 [cm-1]
freq ( 6) = 11.581840 [THz] = 386.328591 [cm-1]
**************************************************************************
Mode symmetry, D_2d (-42m) point group:
freq ( 1- 1) = 298.9 [cm-1] --> A_1 X_1 W_1
freq ( 2- 3) = 327.9 [cm-1] --> E X_5 W_3
freq ( 4- 4) = 337.3 [cm-1] --> B_2 X_3 W_2
freq ( 5- 6) = 386.3 [cm-1] --> E X_5 W_3
init_run : 0.42s CPU 0.45s WALL ( 7 calls)
electrons : 4.63s CPU 4.85s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
wfcinit:atom : 0.05s CPU 0.06s WALL ( 292 calls)
wfcinit:wfcr : 2.05s CPU 2.09s WALL ( 292 calls)
potinit : 0.04s CPU 0.05s WALL ( 7 calls)
hinit0 : 0.34s CPU 0.35s WALL ( 7 calls)
Called by electrons:
c_bands : 4.63s CPU 4.85s WALL ( 7 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.07s CPU 0.08s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 1.19s CPU 1.23s WALL ( 6894 calls)
init_us_2:cp : 1.18s CPU 1.21s WALL ( 6894 calls)
cegterg : 2.26s CPU 2.31s WALL ( 292 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.14s CPU 0.14s WALL ( 2528 calls)
cegterg:over : 0.07s CPU 0.07s WALL ( 2236 calls)
cegterg:upda : 0.05s CPU 0.05s WALL ( 2236 calls)
cegterg:last : 0.02s CPU 0.02s WALL ( 814 calls)
h_psi : 48.81s CPU 50.01s WALL ( 64271 calls)
g_psi : 0.02s CPU 0.02s WALL ( 2236 calls)
Called by h_psi:
h_psi:calbec : 1.73s CPU 1.77s WALL ( 64271 calls)
vloc_psi : 45.37s CPU 46.48s WALL ( 64271 calls)
add_vuspsi : 1.19s CPU 1.23s WALL ( 64271 calls)
General routines
calbec : 2.80s CPU 2.89s WALL ( 130982 calls)
fft : 0.43s CPU 0.46s WALL ( 5017 calls)
ffts : 0.10s CPU 0.11s WALL ( 1176 calls)
fftw : 46.73s CPU 47.93s WALL ( 554784 calls)
davcio : 0.00s CPU 0.02s WALL ( 48 calls)
Parallel routines
PHONON : 1m 9.87s CPU 1m13.24s WALL
INITIALIZATION:
phq_setup : 0.11s CPU 0.17s WALL ( 8 calls)
phq_init : 0.37s CPU 0.41s WALL ( 8 calls)
phq_init : 0.37s CPU 0.41s WALL ( 8 calls)
set_drhoc : 0.00s CPU 0.00s WALL ( 24 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_1 : 0.21s CPU 0.21s WALL ( 8 calls)
init_us_2 : 1.19s CPU 1.23s WALL ( 6894 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.13s CPU 0.17s WALL ( 8 calls)
dynmat_us : 0.08s CPU 0.08s WALL ( 8 calls)
d2ionq : 0.01s CPU 0.01s WALL ( 8 calls)
dynmatcc : 0.04s CPU 0.04s WALL ( 8 calls)
phqscf : 62.33s CPU 64.98s WALL ( 8 calls)
dynmatrix : 0.00s CPU 0.04s WALL ( 8 calls)
phqscf : 62.33s CPU 64.98s WALL ( 8 calls)
solve_linter : 62.04s CPU 64.45s WALL ( 34 calls)
sth_kernel : 59.91s CPU 61.49s WALL ( 220 calls)
h_prec : 0.06s CPU 0.06s WALL ( 4806 calls)
apply_dpot_b : 4.14s CPU 4.26s WALL ( 4941 calls)
ortho : 0.13s CPU 0.13s WALL ( 5913 calls)
cgsolve : 49.69s CPU 50.96s WALL ( 5913 calls)
incdrhoscf : 5.26s CPU 5.43s WALL ( 5889 calls)
0.00s GPU ( 5889 calls)
dv_of_drho : 0.59s CPU 0.62s WALL ( 304 calls)
mix_pot : 0.10s CPU 0.13s WALL ( 220 calls)
drhodv : 0.27s CPU 0.28s WALL ( 34 calls)
psymdvscf : 1.25s CPU 1.25s WALL ( 215 calls)
dvqpsi_us : 1.13s CPU 1.15s WALL ( 972 calls)
0.00s GPU ( 972 calls)
dvqpsi_us_on : 0.10s CPU 0.10s WALL ( 972 calls)
add_vuspsi : 1.19s CPU 1.23s WALL ( 64271 calls)
General routines
calbec : 2.80s CPU 2.89s WALL ( 130982 calls)
fft : 0.43s CPU 0.46s WALL ( 5017 calls)
ffts : 0.10s CPU 0.11s WALL ( 1176 calls)
fftw : 46.73s CPU 47.93s WALL ( 554784 calls)
davcio : 0.00s CPU 0.02s WALL ( 48 calls)
write_rec : 0.08s CPU 1.01s WALL ( 254 calls)
Additional routines
ch_psi : 48.66s CPU 49.89s WALL ( 61451 calls)
last : 2.94s CPU 3.02s WALL ( 61451 calls)
Hesh : 0.28s CPU 0.29s WALL ( 61451 calls)
ch_psi_all_k : 2.46s CPU 2.53s WALL ( 61451 calls)
0.00s GPU ( 61451 calls)
ch_psi_calbe : 1.23s CPU 1.26s WALL ( 61451 calls)
0.00s GPU ( 61451 calls)
h_psi_bgrp : 48.93s CPU 50.12s WALL ( 64271 calls)
h_psi : 48.81s CPU 50.01s WALL ( 64271 calls)
h_psi:pot : 48.54s CPU 49.73s WALL ( 64271 calls)
h_psi:calbec : 1.73s CPU 1.77s WALL ( 64271 calls)
s_psi_bgrp : 0.33s CPU 0.35s WALL ( 128815 calls)
PHONON : 1m 9.87s CPU 1m13.24s WALL
This run was terminated on: 9: 8: 7 22Nov2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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