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TACC: Starting up job 11840428
TACC: Starting parallel tasks...
Program PWSCF v.7.2 starts on 23Nov2023 at 13: 4:51
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 8 processor cores
Number of MPI processes: 8
Threads/MPI process: 1
MPI processes distributed on 1 nodes
179758 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
Atomic positions and unit cell read from directory:
./si.save/
K-points division: npool = 8
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 859 859 271 16889 16889 2975
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 12
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.262000 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 Si read from file:
./Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
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 ) f =( 0.2500000 )
( -1 0 0 ) ( 0.2500000 )
( 0 0 -1 ) ( 0.2500000 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( -1 0 1 ) f =( 0.2500000 )
( 0 -1 1 ) ( 0.2500000 )
( 0 0 1 ) ( 0.2500000 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 1 0 ) f =( 0.2500000 )
( 0 1 -1 ) ( 0.2500000 )
( -1 1 0 ) ( 0.2500000 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 1 0 -1 ) f =( 0.2500000 )
( 1 0 0 ) ( 0.2500000 )
( 1 -1 0 ) ( 0.2500000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
isym = 9 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( -1 0 0 ) f =( 0.2500000 )
( 0 0 -1 ) ( 0.2500000 )
( 0 -1 0 ) ( 0.2500000 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 10 180 deg rotation - cart. axis [-1,0,1]
cryst. s(10) = ( 1 0 0 ) f =( 0.2500000 )
( 1 -1 0 ) ( 0.2500000 )
( 1 0 -1 ) ( 0.2500000 )
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 11 90 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 0 1 -1 ) f =( 0.2500000 )
( -1 1 0 ) ( 0.2500000 )
( 0 1 0 ) ( 0.2500000 )
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 12 90 deg rotation - cart. axis [0,-1,0]
cryst. s(12) = ( 0 -1 1 ) f =( 0.2500000 )
( 0 0 1 ) ( 0.2500000 )
( -1 0 1 ) ( 0.2500000 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 13 180 deg rotation - cart. axis [0,1,1]
cryst. s(13) = ( -1 1 0 ) f =( 0.2500000 )
( 0 1 0 ) ( 0.2500000 )
( 0 1 -1 ) ( 0.2500000 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
isym = 14 180 deg rotation - cart. axis [0,1,-1]
cryst. s(14) = ( 0 0 -1 ) f =( 0.2500000 )
( 0 -1 0 ) ( 0.2500000 )
( -1 0 0 ) ( 0.2500000 )
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 15 90 deg rotation - cart. axis [-1,0,0]
cryst. s(15) = ( 0 0 1 ) f =( 0.2500000 )
( -1 0 1 ) ( 0.2500000 )
( 0 -1 1 ) ( 0.2500000 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 16 90 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 1 -1 0 ) f =( 0.2500000 )
( 1 0 -1 ) ( 0.2500000 )
( 1 0 0 ) ( 0.2500000 )
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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 ) f =( 0.2500000 )
( 0 -1 0 ) ( 0.2500000 )
( 0 0 -1 ) ( 0.2500000 )
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(26) = ( 0 -1 1 ) f =( 0.2500000 )
( -1 0 1 ) ( 0.2500000 )
( 0 0 1 ) ( 0.2500000 )
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(27) = ( 1 0 0 ) f =( 0.2500000 )
( 1 0 -1 ) ( 0.2500000 )
( 1 -1 0 ) ( 0.2500000 )
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(28) = ( 0 1 -1 ) f =( 0.2500000 )
( 0 1 0 ) ( 0.2500000 )
( -1 1 0 ) ( 0.2500000 )
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
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 ) f =( 0.2500000 )
( 1 -1 0 ) ( 0.2500000 )
( 1 0 0 ) ( 0.2500000 )
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(42) = ( 0 -1 0 ) f =( 0.2500000 )
( 0 0 -1 ) ( 0.2500000 )
( -1 0 0 ) ( 0.2500000 )
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(43) = ( -1 0 1 ) f =( 0.2500000 )
( 0 0 1 ) ( 0.2500000 )
( 0 -1 1 ) ( 0.2500000 )
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(44) = ( 0 1 0 ) f =( 0.2500000 )
( -1 1 0 ) ( 0.2500000 )
( 0 1 -1 ) ( 0.2500000 )
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(45) = ( 0 0 1 ) f =( 0.2500000 )
( 0 -1 1 ) ( 0.2500000 )
( -1 0 1 ) ( 0.2500000 )
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(46) = ( 1 -1 0 ) f =( 0.2500000 )
( 1 0 0 ) ( 0.2500000 )
( 1 0 -1 ) ( 0.2500000 )
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(47) = ( 0 0 -1 ) f =( 0.2500000 )
( -1 0 0 ) ( 0.2500000 )
( 0 -1 0 ) ( 0.2500000 )
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(48) = ( -1 1 0 ) f =( 0.2500000 )
( 0 1 -1 ) ( 0.2500000 )
( 0 1 0 ) ( 0.2500000 )
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.2500000 )
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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
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: 16889 G-vectors FFT dimensions: ( 36, 36, 36)
Dynamical RAM for wfc: 0.39 MB
Dynamical RAM for wfc (w. buffer): 0.39 MB
Dynamical RAM for str. fact: 0.26 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1.16 MB
Dynamical RAM for qrad: 1.24 MB
Dynamical RAM for rho,v,vnew: 1.84 MB
Dynamical RAM for G-vectors: 1.10 MB
Dynamical RAM for h,s,v(r/c): 0.03 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: 0.78 MB
Estimated static dynamical RAM per process > 8.29 MB
Estimated max dynamical RAM per process > 9.87 MB
Estimated total dynamical RAM > 78.97 MB
The potential is recalculated from file :
./si.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 4 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1 of 8 on this pool
total cpu time spent up to now is 0.6 secs
Computing kpt #: 2 of 8 on this pool
total cpu time spent up to now is 0.9 secs
Computing kpt #: 3 of 8 on this pool
total cpu time spent up to now is 1.3 secs
Computing kpt #: 4 of 8 on this pool
total cpu time spent up to now is 1.7 secs
Computing kpt #: 5 of 8 on this pool
total cpu time spent up to now is 2.0 secs
Computing kpt #: 6 of 8 on this pool
total cpu time spent up to now is 2.3 secs
Computing kpt #: 7 of 8 on this pool
total cpu time spent up to now is 2.6 secs
Computing kpt #: 8 of 8 on this pool
total cpu time spent up to now is 3.0 secs
ethr = 1.00E-13, avg # of iterations = 61.3
total cpu time spent up to now is 3.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 2109 PWs) bands (ev):
-5.6468 6.3390 6.3390 6.3390 8.8496 8.8496 8.8496 9.6880
14.0134 14.0134 14.3035 17.5333
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
k =-0.2500 0.2500-0.2500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k =-0.5000 0.5000-0.5000 ( 2120 PWs) bands (ev):
-3.3093 -0.6602 5.1270 5.1270 7.8510 9.6251 9.6251 14.0408
16.8596 16.8596 17.6415 17.6415
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
k =-0.7500 0.7500-0.7500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k = 0.2500 0.2500 0.2500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k = 0.0000 0.5000 0.0000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.2500 0.7500-0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 1.0000-0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k = 0.5000 0.5000 0.5000 ( 2120 PWs) bands (ev):
-3.3093 -0.6602 5.1270 5.1270 7.8510 9.6251 9.6251 14.0408
16.8596 16.8596 17.6415 17.6415
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
k = 0.2500 0.7500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.0000 1.0000 0.0000 ( 2100 PWs) bands (ev):
-1.4959 -1.4959 3.4594 3.4594 7.0065 7.0065 16.4071 16.4071
17.3128 17.3128 18.8195 18.8195
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
k =-0.2500 1.2500-0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.7500 0.7500 0.7500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k = 0.5000 1.0000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k = 0.2500 1.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.0000 1.5000 0.0000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.2500-0.2500 0.2500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k =-0.5000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.7500 0.2500-0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.0000 0.5000-0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k = 0.0000 0.0000 0.5000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.2500 0.2500 0.2500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k =-0.5000 0.5000 0.0000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.7500 0.7500-0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.2500 0.2500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.0000 0.5000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.2500 0.7500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 1.0000 0.0000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k = 0.5000 0.5000 1.0000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k = 0.2500 0.7500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.0000 1.0000 0.5000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k =-0.2500 1.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-3.3093 -0.6602 5.1270 5.1270 7.8510 9.6251 9.6251 14.0408
16.8596 16.8596 17.6415 17.6415
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
k =-0.7500-0.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.0000 0.0000 0.0000 ( 2100 PWs) bands (ev):
-1.4959 -1.4959 3.4594 3.4594 7.0065 7.0065 16.4071 16.4071
17.3128 17.3128 18.8195 18.8195
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
k =-1.2500 0.2500-0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.2500-0.2500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 0.0000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.7500 0.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.0000 0.5000 0.0000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k = 0.0000 0.0000 1.0000 ( 2100 PWs) bands (ev):
-1.4959 -1.4959 3.4594 3.4594 7.0065 7.0065 16.4071 16.4071
17.3128 17.3128 18.8195 18.8195
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
k =-0.2500 0.2500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 0.5000 0.5000 ( 2120 PWs) bands (ev):
-3.3093 -0.6602 5.1270 5.1270 7.8510 9.6251 9.6251 14.0408
16.8596 16.8596 17.6415 17.6415
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
k =-0.7500 0.7500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.2500 0.2500 1.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k = 0.0000 0.5000 1.0000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k =-0.2500 0.7500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 1.0000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.7500-0.7500 0.7500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
k =-1.0000-0.5000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-1.2500-0.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.5000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.5000-0.5000 1.0000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.7500-0.2500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.0000 0.0000 0.5000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k =-1.2500 0.2500 0.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.2500-0.2500 1.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 0.0000 1.0000 ( 2148 PWs) bands (ev):
-1.3299 -1.3299 2.4510 2.4510 10.5869 10.5869 11.2977 11.2977
16.8981 16.8981 19.3468 19.3468
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
k =-0.7500 0.2500 0.7500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-1.0000 0.5000 0.5000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k = 0.0000 0.0000 1.5000 ( 2085 PWs) bands (ev):
-4.5635 2.8132 4.4263 4.4263 7.4268 9.4273 12.0684 12.0684
14.3861 15.2233 17.7752 19.2943
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
k =-0.2500 0.2500 1.2500 ( 2123 PWs) bands (ev):
-2.9236 -0.0632 2.7747 4.1105 7.8166 10.7578 12.0592 12.2174
16.5276 16.8464 18.4621 19.0305
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
k =-0.5000 0.5000 1.0000 ( 2119 PWs) bands (ev):
-3.5995 0.8420 2.5531 4.9951 8.7456 11.0788 11.4678 12.4524
12.7483 15.9444 18.9372 19.5089
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
k =-0.7500 0.7500 0.7500 ( 2106 PWs) bands (ev):
-4.8460 2.3912 5.5683 5.5683 8.3384 9.7978 9.7978 13.2472
13.4903 13.4903 15.3133 18.1687
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
highest occupied, lowest unoccupied level (ev): 6.3390 7.0065
Writing all to output data dir ./si.save/
init_run : 0.09s CPU 0.11s WALL ( 1 calls)
electrons : 2.69s CPU 2.73s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
wfcinit:wfcr : 0.05s CPU 0.06s WALL ( 8 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 2.69s CPU 2.73s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls)
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
v_xc : 0.01s CPU 0.01s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 8 calls)
cegterg : 2.05s CPU 2.08s WALL ( 27 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.07s CPU 0.08s WALL ( 461 calls)
cegterg:over : 0.06s CPU 0.07s WALL ( 453 calls)
cegterg:upda : 0.04s CPU 0.04s WALL ( 453 calls)
cegterg:last : 0.06s CPU 0.06s WALL ( 271 calls)
h_psi : 1.82s CPU 1.85s WALL ( 488 calls)
g_psi : 0.02s CPU 0.02s WALL ( 453 calls)
Called by h_psi:
h_psi:calbec : 0.06s CPU 0.06s WALL ( 488 calls)
vloc_psi : 1.70s CPU 1.72s WALL ( 488 calls)
add_vuspsi : 0.05s CPU 0.06s WALL ( 488 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 488 calls)
fft : 0.00s CPU 0.01s WALL ( 11 calls)
fftw : 1.44s CPU 1.46s WALL ( 6668 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
PWSCF : 2.85s CPU 3.01s WALL
This run was terminated on: 13: 4:54 23Nov2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
TACC: Shutdown complete. Exiting.
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