mirror of https://gitlab.com/QEF/q-e.git
1937 lines
85 KiB
Plaintext
1937 lines
85 KiB
Plaintext
|
|
Program PWSCF v.7.2 starts on 22Nov2023 at 9: 8: 8
|
|
|
|
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
|
|
91745 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from nscf.in
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 4
|
|
file Li.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized
|
|
file F.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
./lif.save/
|
|
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 475 475 163 6855 6855 1363
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
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= 30
|
|
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 = 2 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 2) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [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 [1,0,0]
|
|
|
|
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 [1,1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 1 )
|
|
( 0 -1 1 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s( 7) = ( 0 1 0 )
|
|
( 0 1 -1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 -1 )
|
|
( 1 0 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 9) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
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 [-1,0,1]
|
|
|
|
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 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 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 [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 )
|
|
( 0 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 )
|
|
( -1 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 16 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 = 20 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(20) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
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 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 )
|
|
( -1 0 1 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 27 inv. 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 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 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(29) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
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 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(34) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 )
|
|
( 0 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 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. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 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 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
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= 64
|
|
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 = 0.0312500
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0312500
|
|
k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0312500
|
|
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
|
|
k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0312500
|
|
k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0312500
|
|
k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0312500
|
|
k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0312500
|
|
k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0312500
|
|
k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0312500
|
|
k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500
|
|
k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0312500
|
|
k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500
|
|
k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0312500
|
|
k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0312500
|
|
k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0312500
|
|
k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0312500
|
|
k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0312500
|
|
k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0312500
|
|
k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0312500
|
|
k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0312500
|
|
k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0312500
|
|
k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0312500
|
|
k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0312500
|
|
k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0312500
|
|
k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0312500
|
|
k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0312500
|
|
k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0312500
|
|
k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0312500
|
|
k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0312500
|
|
k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0312500
|
|
k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0312500
|
|
k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0312500
|
|
k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0312500
|
|
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 3) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 4) = ( 0.0000000 0.0000000 0.7500000), wk = 0.0312500
|
|
k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 7) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0312500
|
|
k( 8) = ( 0.0000000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 9) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 10) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0312500
|
|
k( 11) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 12) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0312500
|
|
k( 13) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
|
|
k( 14) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 15) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500
|
|
k( 16) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 19) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 20) = ( 0.2500000 0.0000000 0.7500000), wk = 0.0312500
|
|
k( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 23) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0312500
|
|
k( 24) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 25) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 26) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0312500
|
|
k( 27) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 28) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0312500
|
|
k( 29) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
|
|
k( 30) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 31) = ( 0.2500000 0.7500000 0.5000000), wk = 0.0312500
|
|
k( 32) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 34) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 35) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 36) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500
|
|
k( 37) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 38) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 39) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0312500
|
|
k( 40) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 41) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 42) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0312500
|
|
k( 43) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 44) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500
|
|
k( 45) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
|
|
k( 46) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 47) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0312500
|
|
k( 48) = ( 0.5000000 0.7500000 0.7500000), wk = 0.0312500
|
|
k( 49) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 50) = ( 0.7500000 0.0000000 0.2500000), wk = 0.0312500
|
|
k( 51) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 52) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0312500
|
|
k( 53) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 54) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 55) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0312500
|
|
k( 56) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 57) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 58) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0312500
|
|
k( 59) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0312500
|
|
k( 60) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0312500
|
|
k( 61) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
|
|
k( 62) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0312500
|
|
k( 63) = ( 0.7500000 0.7500000 0.5000000), wk = 0.0312500
|
|
k( 64) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
|
|
|
|
Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27)
|
|
|
|
Dynamical RAM for wfc: 0.39 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.39 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: 1.00 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): 0.16 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.01 MB
|
|
|
|
Dynamical RAM for psi: 0.78 MB
|
|
|
|
Dynamical RAM for hpsi: 0.78 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.85 MB
|
|
|
|
Estimated static dynamical RAM per process > 4.15 MB
|
|
|
|
Estimated max dynamical RAM per process > 5.88 MB
|
|
|
|
The potential is recalculated from file :
|
|
./lif.save/charge-density
|
|
|
|
Starting wfcs are 32 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 64
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
Computing kpt #: 2 of 64
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 3 of 64
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 4 of 64
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
Computing kpt #: 5 of 64
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Computing kpt #: 6 of 64
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 7 of 64
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 8 of 64
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
Computing kpt #: 9 of 64
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
Computing kpt #: 10 of 64
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
Computing kpt #: 11 of 64
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Computing kpt #: 12 of 64
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
Computing kpt #: 13 of 64
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Computing kpt #: 14 of 64
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
Computing kpt #: 15 of 64
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
Computing kpt #: 16 of 64
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Computing kpt #: 17 of 64
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
Computing kpt #: 18 of 64
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
Computing kpt #: 19 of 64
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
Computing kpt #: 20 of 64
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
Computing kpt #: 21 of 64
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
Computing kpt #: 22 of 64
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
Computing kpt #: 23 of 64
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
Computing kpt #: 24 of 64
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
Computing kpt #: 25 of 64
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
Computing kpt #: 26 of 64
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
Computing kpt #: 27 of 64
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
Computing kpt #: 28 of 64
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
Computing kpt #: 29 of 64
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Computing kpt #: 30 of 64
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
Computing kpt #: 31 of 64
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
Computing kpt #: 32 of 64
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
Computing kpt #: 33 of 64
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
Computing kpt #: 34 of 64
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
Computing kpt #: 35 of 64
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
Computing kpt #: 36 of 64
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
Computing kpt #: 37 of 64
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
Computing kpt #: 38 of 64
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
Computing kpt #: 39 of 64
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
Computing kpt #: 40 of 64
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
Computing kpt #: 41 of 64
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
Computing kpt #: 42 of 64
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
Computing kpt #: 43 of 64
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
Computing kpt #: 44 of 64
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
Computing kpt #: 45 of 64
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
Computing kpt #: 46 of 64
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
Computing kpt #: 47 of 64
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
Computing kpt #: 48 of 64
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
Computing kpt #: 49 of 64
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
Computing kpt #: 50 of 64
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
Computing kpt #: 51 of 64
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
Computing kpt #: 52 of 64
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
Computing kpt #: 53 of 64
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
Computing kpt #: 54 of 64
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
Computing kpt #: 55 of 64
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
Computing kpt #: 56 of 64
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
Computing kpt #: 57 of 64
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
Computing kpt #: 58 of 64
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
Computing kpt #: 59 of 64
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
Computing kpt #: 60 of 64
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
Computing kpt #: 61 of 64
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
Computing kpt #: 62 of 64
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
Computing kpt #: 63 of 64
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
Computing kpt #: 64 of 64
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
ethr = 1.00E-13, avg # of iterations = 25.9
|
|
|
|
total cpu time spent up to now is 8.3 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 9.5960 24.5432 24.5432 24.5432
|
|
25.0418 25.0418 25.0418 28.1070 32.2388 32.2388 41.5429 46.2090
|
|
46.2090 46.2090 63.0912 66.3064 66.3064 66.3064 69.6071 69.6071
|
|
69.6071 69.8551 69.8551 71.5468 71.5468 71.5468
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 862 PWs) bands (ev):
|
|
|
|
-19.2153 -2.1006 0.2552 0.2552 11.2730 17.4506 19.4189 19.4189
|
|
30.0990 31.9798 31.9798 34.2102 37.7362 37.7362 46.5049 46.5049
|
|
47.9600 50.1017 53.6420 53.6420 56.2968 59.8413 62.7999 62.7999
|
|
69.0049 71.9821 71.9821 72.7919 72.7919 73.8775
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.7500-0.7500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.7500-0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.0000-0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
|
|
|
|
-19.2153 -2.1006 0.2552 0.2552 11.2730 17.4506 19.4189 19.4189
|
|
30.0990 31.9798 31.9798 34.2102 37.7362 37.7362 46.5049 46.5049
|
|
47.9600 50.1017 53.6420 53.6420 56.2968 59.8413 62.7999 62.7999
|
|
69.0049 71.9821 71.9821 72.7919 72.7919 73.8775
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.7500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-18.9458 -2.5741 -0.5153 -0.5153 15.5510 17.1023 17.8213 20.9141
|
|
20.9141 33.3889 39.0384 40.7305 42.3605 42.3605 44.7042 45.1406
|
|
45.1406 50.3584 50.3584 50.4544 54.5412 54.7639 59.4007 59.4007
|
|
62.7490 71.7843 72.8992 75.3193 75.3193 75.8918
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 1.2500-0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.7500 0.7500 0.7500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 1.0000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 1.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.5000 0.0000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500-0.2500 0.2500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.2500-0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.5000-0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 0.5000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.7500-0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.7500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.0000 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 1.0000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.5000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 1.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 862 PWs) bands (ev):
|
|
|
|
-19.2153 -2.1006 0.2552 0.2552 11.2730 17.4506 19.4189 19.4189
|
|
30.0990 31.9798 31.9798 34.2102 37.7362 37.7362 46.5049 46.5049
|
|
47.9600 50.1017 53.6420 53.6420 56.2968 59.8413 62.7999 62.7999
|
|
69.0049 71.9821 71.9821 72.7919 72.7919 73.8775
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500-0.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-18.9458 -2.5741 -0.5153 -0.5153 15.5510 17.1023 17.8213 20.9141
|
|
20.9141 33.3889 39.0384 40.7305 42.3605 42.3605 44.7042 45.1406
|
|
45.1406 50.3584 50.3584 50.4544 54.5412 54.7639 59.4007 59.4007
|
|
62.7490 71.7843 72.8992 75.3193 75.3193 75.8918
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.2500 0.2500-0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500-0.2500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.0000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.5000 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 846 PWs) bands (ev):
|
|
|
|
-18.9458 -2.5741 -0.5153 -0.5153 15.5510 17.1023 17.8213 20.9141
|
|
20.9141 33.3889 39.0384 40.7305 42.3605 42.3605 44.7042 45.1406
|
|
45.1406 50.3584 50.3584 50.4544 54.5412 54.7639 59.4007 59.4007
|
|
62.7490 71.7843 72.8992 75.3193 75.3193 75.8918
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 862 PWs) bands (ev):
|
|
|
|
-19.2153 -2.1006 0.2552 0.2552 11.2730 17.4506 19.4189 19.4189
|
|
30.0990 31.9798 31.9798 34.2102 37.7362 37.7362 46.5049 46.5049
|
|
47.9600 50.1017 53.6420 53.6420 56.2968 59.8413 62.7999 62.7999
|
|
69.0049 71.9821 71.9821 72.7919 72.7919 73.8775
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.7500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.2500 1.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.5000 1.0000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.7500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 1.0000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500-0.7500 0.7500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000-0.5000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.2500-0.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.5000 0.0000 0.0000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 1.0000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500-0.2500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.5000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.2500 0.2500 0.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500-0.2500 1.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.0000 1.0000 ( 848 PWs) bands (ev):
|
|
|
|
-18.9666 -1.6202 -1.6202 -0.3224 15.7496 15.7496 17.9396 19.6204
|
|
28.1668 28.1668 34.5886 38.6977 43.0860 43.0860 43.4192 46.5886
|
|
46.8764 52.9747 52.9747 53.5752 57.1273 60.6830 60.6830 62.2798
|
|
63.7768 64.0444 64.0444 64.7540 69.5403 69.5403
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.2500 0.7500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.5000 0.5000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.5000 ( 849 PWs) bands (ev):
|
|
|
|
-19.3802 -0.9565 -0.0215 -0.0215 11.9914 19.4069 20.1500 21.2579
|
|
21.2579 33.8123 33.8123 34.4357 35.6336 38.4027 40.7709 44.5714
|
|
44.5714 50.4593 53.8775 57.3697 57.3697 57.7096 68.1342 68.1957
|
|
68.9894 68.9894 74.5892 74.5892 75.6148 75.6974
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.2500 0.2500 1.2500 ( 845 PWs) bands (ev):
|
|
|
|
-19.0836 -1.9276 -0.6933 -0.1232 13.5535 16.5233 19.1515 20.2042
|
|
24.6500 33.6272 34.6178 36.8936 38.9611 39.1979 44.4955 46.6394
|
|
48.8829 51.8764 52.3383 54.2805 57.9104 58.1272 59.3956 62.0026
|
|
62.8320 66.5588 69.5733 70.4939 72.0330 76.9056
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 1.0000 ( 847 PWs) bands (ev):
|
|
|
|
-19.1976 -1.4028 -0.8623 0.2559 12.6495 16.4538 19.9235 20.0063
|
|
29.6911 29.7028 29.7925 37.7824 38.1958 39.0774 44.1882 47.9831
|
|
48.3202 49.9440 53.6123 54.3572 56.8717 57.3759 60.0623 66.3588
|
|
66.9146 68.5582 69.2534 72.4601 73.3615 74.5780
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.7500 0.7500 0.7500 ( 854 PWs) bands (ev):
|
|
|
|
-19.4854 -0.9013 0.3816 0.3816 10.8720 18.5908 21.1053 21.1053
|
|
27.4769 28.2803 28.2803 36.1773 36.1773 37.3494 40.4421 45.1676
|
|
46.8816 46.8816 55.3867 55.3867 59.8259 65.5230 68.2988 68.2988
|
|
69.6823 69.6823 71.3359 75.6397 78.1982 78.1982
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 0.4873 9.5960
|
|
|
|
Writing all to output data dir ./lif.save/
|
|
|
|
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 8.06s CPU 8.21s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.01s CPU 0.01s WALL ( 64 calls)
|
|
wfcinit:wfcr : 0.45s CPU 0.46s WALL ( 64 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.06s CPU 8.21s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 64 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 64 calls)
|
|
cegterg : 7.50s CPU 7.59s WALL ( 102 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.42s CPU 1.44s WALL ( 1722 calls)
|
|
cegterg:over : 0.39s CPU 0.39s WALL ( 1658 calls)
|
|
cegterg:upda : 0.21s CPU 0.21s WALL ( 1658 calls)
|
|
cegterg:last : 0.30s CPU 0.30s WALL ( 874 calls)
|
|
h_psi : 5.49s CPU 5.55s WALL ( 1824 calls)
|
|
g_psi : 0.05s CPU 0.05s WALL ( 1658 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.11s CPU 0.11s WALL ( 1824 calls)
|
|
vloc_psi : 5.26s CPU 5.31s WALL ( 1824 calls)
|
|
add_vuspsi : 0.09s CPU 0.09s WALL ( 1824 calls)
|
|
|
|
General routines
|
|
calbec : 0.11s CPU 0.11s WALL ( 1824 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 11 calls)
|
|
fftw : 4.51s CPU 4.56s WALL ( 57040 calls)
|
|
davcio : 0.01s CPU 0.03s WALL ( 128 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 8.17s CPU 8.53s WALL
|
|
|
|
|
|
This run was terminated on: 9: 8:17 22Nov2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|