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[[4604,1],6]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: bionano2
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
Program PWSCF v.6.8 starts on 20Dec2021 at 13:17:59
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 16 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
11171 MiB available memory on the printing compute node when the environment starts
Reading input from exx.all.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
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE0
( 6 4 8 4 0 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
EXX: q-point mesh: 8 8 8
EXX: setup a grid of 512 q-points centered on each k-point
(k+q)-points:
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0.1875000 -0.4375000 -0.4375000 52 9
0.0625000 -0.3125000 -0.5625000 40 -18
-0.0625000 -0.1875000 -0.6875000 17 -18
-0.0625000 0.0625000 -0.6875000 30 -14
-0.1875000 0.1875000 -0.8125000 50 -14
-0.3125000 0.3125000 -0.9375000 54 -1
-0.4375000 0.4375000 -1.0625000 53 -1
0.4375000 -0.4375000 -0.1875000 52 -1
0.3125000 -0.3125000 -0.3125000 51 -1
0.1875000 -0.1875000 -0.4375000 39 14
0.0625000 -0.0625000 -0.5625000 16 14
0.0625000 0.1875000 -0.5625000 31 18
-0.0625000 0.3125000 -0.6875000 43 5
-0.1875000 0.4375000 -0.8125000 42 5
-0.3125000 0.5625000 -0.9375000 41 5
0.5625000 -0.3125000 -0.0625000 40 5
0.4375000 -0.1875000 -0.1875000 39 5
0.3125000 -0.0625000 -0.3125000 34 14
0.1875000 0.0625000 -0.4375000 10 14
0.1875000 0.3125000 -0.4375000 21 5
0.0625000 0.4375000 -0.5625000 20 5
-0.0625000 0.5625000 -0.6875000 19 5
-0.1875000 0.6875000 -0.8125000 18 5
0.6875000 -0.1875000 0.0625000 17 5
0.5625000 -0.0625000 -0.0625000 16 5
0.4375000 0.0625000 -0.1875000 10 -23
0.3125000 0.1875000 -0.3125000 3 14
0.1875000 0.3125000 -0.1875000 7 -14
0.0625000 0.4375000 -0.3125000 14 23
-0.0625000 0.5625000 -0.4375000 20 23
-0.1875000 0.6875000 -0.5625000 25 23
0.6875000 -0.1875000 0.3125000 29 23
0.5625000 -0.0625000 0.1875000 31 23
0.4375000 0.0625000 0.0625000 32 -5
0.3125000 0.1875000 -0.0625000 15 -18
0.3125000 0.4375000 -0.0625000 14 -14
0.1875000 0.5625000 -0.1875000 38 -14
0.0625000 0.6875000 -0.3125000 43 23
-0.0625000 0.8125000 -0.4375000 47 23
0.8125000 -0.0625000 0.4375000 47 9
0.6875000 0.0625000 0.3125000 43 9
0.5625000 0.1875000 0.1875000 38 9
0.4375000 0.3125000 0.0625000 14 -18
0.4375000 0.5625000 0.0625000 20 -14
0.3125000 0.6875000 -0.0625000 43 -14
0.1875000 0.8125000 -0.1875000 50 -1
0.0625000 0.9375000 -0.3125000 49 9
0.9375000 0.0625000 0.5625000 46 9
0.8125000 0.1875000 0.4375000 42 9
0.6875000 0.3125000 0.3125000 37 9
0.5625000 0.4375000 0.1875000 13 -18
0.5625000 0.6875000 0.1875000 25 -14
0.4375000 0.8125000 0.0625000 47 -14
0.3125000 0.9375000 -0.0625000 49 -1
0.1875000 1.0625000 -0.1875000 48 -1
1.0625000 0.1875000 0.6875000 45 9
0.9375000 0.3125000 0.5625000 41 9
0.8125000 0.4375000 0.4375000 36 9
0.6875000 0.5625000 0.3125000 12 -18
-0.3125000 -0.1875000 -0.6875000 29 -14
-0.4375000 -0.0625000 -0.8125000 47 -1
-0.5625000 0.0625000 -0.9375000 46 -1
-0.6875000 0.1875000 -1.0625000 45 -1
0.1875000 -0.6875000 -0.1875000 44 -1
0.0625000 -0.5625000 -0.3125000 40 9
-0.0625000 -0.4375000 -0.4375000 35 9
-0.1875000 -0.3125000 -0.5625000 11 -18
-0.1875000 -0.0625000 -0.5625000 31 -14
-0.3125000 0.0625000 -0.6875000 43 -1
-0.4375000 0.1875000 -0.8125000 42 -1
-0.5625000 0.3125000 -0.9375000 41 -1
0.3125000 -0.5625000 -0.0625000 40 -1
0.1875000 -0.4375000 -0.1875000 39 -1
0.0625000 -0.3125000 -0.3125000 34 9
-0.0625000 -0.1875000 -0.4375000 10 -18
-0.0625000 0.0625000 -0.4375000 32 -14
-0.1875000 0.1875000 -0.5625000 38 -1
-0.3125000 0.3125000 -0.6875000 37 -1
-0.4375000 0.4375000 -0.8125000 36 -1
0.4375000 -0.4375000 0.0625000 35 -1
0.3125000 -0.3125000 -0.0625000 34 -1
0.1875000 -0.1875000 -0.1875000 33 -1
0.0625000 -0.0625000 -0.3125000 9 14
0.0625000 0.1875000 -0.3125000 15 5
-0.0625000 0.3125000 -0.4375000 14 5
-0.1875000 0.4375000 -0.5625000 13 5
-0.3125000 0.5625000 -0.6875000 12 5
0.5625000 -0.3125000 0.1875000 11 5
0.4375000 -0.1875000 0.0625000 10 5
0.3125000 -0.0625000 -0.0625000 9 5
0.1875000 0.0625000 -0.1875000 2 14
0.0625000 0.1875000 -0.0625000 8 -14
-0.0625000 0.3125000 -0.1875000 15 23
-0.1875000 0.4375000 -0.3125000 21 23
-0.3125000 0.5625000 -0.4375000 26 23
0.5625000 -0.3125000 0.4375000 26 9
0.4375000 -0.1875000 0.3125000 21 9
0.3125000 -0.0625000 0.1875000 15 9
0.1875000 0.0625000 0.0625000 8 9
0.1875000 0.3125000 0.0625000 15 -14
0.0625000 0.4375000 -0.0625000 32 -1
-0.0625000 0.5625000 -0.1875000 31 9
-0.1875000 0.6875000 -0.3125000 29 9
0.6875000 -0.1875000 0.5625000 25 9
0.5625000 -0.0625000 0.4375000 20 9
0.4375000 0.0625000 0.3125000 14 9
0.3125000 0.1875000 0.1875000 7 9
0.3125000 0.4375000 0.1875000 21 -14
0.1875000 0.5625000 0.0625000 31 -1
0.0625000 0.6875000 -0.0625000 30 -1
-0.0625000 0.8125000 -0.1875000 28 9
0.8125000 -0.0625000 0.6875000 24 9
0.6875000 0.0625000 0.5625000 19 9
0.5625000 0.1875000 0.4375000 13 9
0.4375000 0.3125000 0.3125000 6 9
0.4375000 0.5625000 0.3125000 26 -14
0.3125000 0.6875000 0.1875000 29 -1
0.1875000 0.8125000 0.0625000 28 -1
0.0625000 0.9375000 -0.0625000 27 -1
0.9375000 0.0625000 0.8125000 23 9
0.8125000 0.1875000 0.6875000 18 9
0.6875000 0.3125000 0.5625000 12 9
0.5625000 0.4375000 0.4375000 5 9
-0.4375000 -0.3125000 -0.5625000 26 -1
-0.5625000 -0.1875000 -0.6875000 25 -1
-0.6875000 -0.0625000 -0.8125000 24 -1
-0.8125000 0.0625000 -0.9375000 23 -1
0.0625000 -0.8125000 -0.0625000 22 -1
-0.0625000 -0.6875000 -0.1875000 17 9
-0.1875000 -0.5625000 -0.3125000 11 9
-0.3125000 -0.4375000 -0.4375000 4 9
-0.3125000 -0.1875000 -0.4375000 21 -1
-0.4375000 -0.0625000 -0.5625000 20 -1
-0.5625000 0.0625000 -0.6875000 19 -1
-0.6875000 0.1875000 -0.8125000 18 -1
0.1875000 -0.6875000 0.0625000 17 -1
0.0625000 -0.5625000 -0.0625000 16 -1
-0.0625000 -0.4375000 -0.1875000 10 9
-0.1875000 -0.3125000 -0.3125000 3 9
-0.1875000 -0.0625000 -0.3125000 15 -1
-0.3125000 0.0625000 -0.4375000 14 -1
-0.4375000 0.1875000 -0.5625000 13 -1
-0.5625000 0.3125000 -0.6875000 12 -1
0.3125000 -0.5625000 0.1875000 11 -1
0.1875000 -0.4375000 0.0625000 10 -1
0.0625000 -0.3125000 -0.0625000 9 -1
-0.0625000 -0.1875000 -0.1875000 2 9
-0.0625000 0.0625000 -0.1875000 8 -1
-0.1875000 0.1875000 -0.3125000 7 -1
-0.3125000 0.3125000 -0.4375000 6 -1
-0.4375000 0.4375000 -0.5625000 5 -1
0.4375000 -0.4375000 0.3125000 4 -1
0.3125000 -0.3125000 0.1875000 3 -1
0.1875000 -0.1875000 0.0625000 2 -1
0.0625000 -0.0625000 -0.0625000 1 -1
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 37 37 12 606 606 112
Max 38 38 13 609 609 114
Sum 595 595 199 9721 9721 1807
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 42.0000 Ry
charge density cutoff = 168.0000 Ry
cutoff for Fock operator = 168.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE0
( 6 4 8 4 0 0 0)
EXX-fraction = 0.25
celldm(1)= 10.200000 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:
/home/ivan/pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 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= 60
cart. coord. in units 2pi/alat
k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0234375
k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0234375
k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0234375
k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0234375
k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0234375
k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0234375
k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0234375
k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0234375
k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0468750
k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0468750
k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0468750
k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0468750
k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0468750
k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0468750
k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0234375
k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0468750
k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0468750
k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0468750
k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0468750
k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0468750
k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0234375
k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0468750
k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0468750
k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0468750
k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0468750
k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0234375
k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0468750
k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0468750
k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0234375
k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0468750
k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0234375
k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0234375
k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0234375
k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0234375
k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0234375
k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0234375
k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0234375
k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0468750
k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0468750
k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0468750
k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0468750
k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0234375
k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0468750
k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0468750
k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0468750
k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0234375
k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0468750
k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0234375
k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0234375
k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0234375
k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0234375
k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0234375
k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0468750
k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0468750
k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0234375
k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0234375
cryst. coord.
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0234375
k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0234375
k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0234375
k( 5) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0234375
k( 6) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0234375
k( 7) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0234375
k( 8) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0234375
k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0234375
k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0468750
k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0468750
k( 12) = ( 0.0625000 0.1875000 -0.4375000), wk = 0.0468750
k( 13) = ( 0.0625000 0.1875000 -0.3125000), wk = 0.0468750
k( 14) = ( 0.0625000 0.1875000 -0.1875000), wk = 0.0468750
k( 15) = ( 0.0625000 0.1875000 -0.0625000), wk = 0.0468750
k( 16) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0234375
k( 17) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0468750
k( 18) = ( 0.0625000 0.3125000 -0.4375000), wk = 0.0468750
k( 19) = ( 0.0625000 0.3125000 -0.3125000), wk = 0.0468750
k( 20) = ( 0.0625000 0.3125000 -0.1875000), wk = 0.0468750
k( 21) = ( 0.0625000 0.3125000 -0.0625000), wk = 0.0468750
k( 22) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0234375
k( 23) = ( 0.0625000 0.4375000 -0.4375000), wk = 0.0468750
k( 24) = ( 0.0625000 0.4375000 -0.3125000), wk = 0.0468750
k( 25) = ( 0.0625000 0.4375000 -0.1875000), wk = 0.0468750
k( 26) = ( 0.0625000 0.4375000 -0.0625000), wk = 0.0468750
k( 27) = ( 0.0625000 -0.4375000 -0.4375000), wk = 0.0234375
k( 28) = ( 0.0625000 -0.4375000 -0.3125000), wk = 0.0468750
k( 29) = ( 0.0625000 -0.4375000 -0.1875000), wk = 0.0468750
k( 30) = ( 0.0625000 -0.3125000 -0.3125000), wk = 0.0234375
k( 31) = ( 0.0625000 -0.3125000 -0.1875000), wk = 0.0468750
k( 32) = ( 0.0625000 -0.1875000 -0.1875000), wk = 0.0234375
k( 33) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125
k( 34) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0234375
k( 35) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0234375
k( 36) = ( 0.1875000 0.1875000 -0.4375000), wk = 0.0234375
k( 37) = ( 0.1875000 0.1875000 -0.3125000), wk = 0.0234375
k( 38) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0234375
k( 39) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0234375
k( 40) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0468750
k( 41) = ( 0.1875000 0.3125000 -0.4375000), wk = 0.0468750
k( 42) = ( 0.1875000 0.3125000 -0.3125000), wk = 0.0468750
k( 43) = ( 0.1875000 0.3125000 -0.1875000), wk = 0.0468750
k( 44) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0234375
k( 45) = ( 0.1875000 0.4375000 -0.4375000), wk = 0.0468750
k( 46) = ( 0.1875000 0.4375000 -0.3125000), wk = 0.0468750
k( 47) = ( 0.1875000 0.4375000 -0.1875000), wk = 0.0468750
k( 48) = ( 0.1875000 -0.4375000 -0.4375000), wk = 0.0234375
k( 49) = ( 0.1875000 -0.4375000 -0.3125000), wk = 0.0468750
k( 50) = ( 0.1875000 -0.3125000 -0.3125000), wk = 0.0234375
k( 51) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125
k( 52) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0234375
k( 53) = ( 0.3125000 0.3125000 -0.4375000), wk = 0.0234375
k( 54) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0234375
k( 55) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0234375
k( 56) = ( 0.3125000 0.4375000 -0.4375000), wk = 0.0468750
k( 57) = ( 0.3125000 0.4375000 -0.3125000), wk = 0.0468750
k( 58) = ( 0.3125000 -0.4375000 -0.4375000), wk = 0.0234375
k( 59) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125
k( 60) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0234375
Dense grid: 9721 G-vectors FFT dimensions: ( 32, 32, 32)
Dynamical RAM for wfc: 0.01 MB
Dynamical RAM for wfc (w. buffer): 0.57 MB
Dynamical RAM for EXX: 77.38 MB
Dynamical RAM for str. fact: 0.01 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.01 MB
Dynamical RAM for qrad: 0.10 MB
Dynamical RAM for rho,v,vnew: 0.07 MB
Dynamical RAM for rhoin: 0.02 MB
Dynamical RAM for rho*nmix: 0.15 MB
Dynamical RAM for G-vectors: 0.04 MB
Dynamical RAM for h,s,v(r/c): 0.01 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.02 MB
Dynamical RAM for hpsi: 0.02 MB
Dynamical RAM for wfcinit/wfcrot: 0.02 MB
Estimated static dynamical RAM per process > 78.30 MB
Estimated max dynamical RAM per process > 78.50 MB
Estimated total dynamical RAM > 1.23 GB
EXX: ACE will be initialized later
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
11056 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
42 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
11055 MiB available memory on the node where the printing process lives
------------------
ethr = 7.75E-04, avg # of iterations = 1.4
total cpu time spent up to now is 0.9 secs
total energy = -15.87497827 Ry
estimated scf accuracy < 0.06675130 Ry
iteration # 2 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
43 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
11054 MiB available memory on the node where the printing process lives
------------------
ethr = 8.34E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -15.87836463 Ry
estimated scf accuracy < 0.00235998 Ry
iteration # 3 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
43 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
11053 MiB available memory on the node where the printing process lives
------------------
ethr = 2.95E-05, avg # of iterations = 4.2
total cpu time spent up to now is 1.2 secs
total energy = -15.87850392 Ry
estimated scf accuracy < 0.00006360 Ry
iteration # 4 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
43 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
11052 MiB available memory on the node where the printing process lives
------------------
ethr = 7.95E-07, avg # of iterations = 3.2
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1243 PWs) bands (ev):
-5.7357 5.6983 6.1337 6.1337 8.9187 8.9684 8.9684 10.1091
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875-0.0625 ( 1228 PWs) bands (ev):
-5.4617 4.1986 5.3188 6.0148 9.0205 9.2173 9.5281 11.4953
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125-0.1875 ( 1224 PWs) bands (ev):
-4.7996 1.9411 4.8276 5.5457 8.5986 9.7134 10.0036 12.9655
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.3125 ( 1213 PWs) bands (ev):
-3.8717 0.0142 4.6102 5.1318 8.2899 9.7693 9.7837 14.2007
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.5625 ( 1205 PWs) bands (ev):
-3.4056 -0.7082 4.6627 4.9094 8.2088 9.5734 9.8452 14.2755
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.4375 ( 1223 PWs) bands (ev):
-4.1905 0.5858 4.9300 4.9548 8.3689 9.5871 10.1102 13.2784
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.3125 ( 1229 PWs) bands (ev):
-5.0594 2.6832 5.2108 5.4254 8.7023 9.4692 10.1752 12.1074
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0625-0.0625 0.1875 ( 1234 PWs) bands (ev):
-5.5980 4.9569 5.7006 5.8708 8.6869 9.3130 9.5561 10.7938
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.3125 0.0625 ( 1231 PWs) bands (ev):
-5.3240 4.0718 5.1331 5.2311 8.2647 10.0953 10.4265 11.0138
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375-0.0625 ( 1230 PWs) bands (ev):
-4.7876 2.5543 4.1539 4.9633 8.4388 10.2320 10.7520 11.2351
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625-0.1875 ( 1223 PWs) bands (ev):
-3.9209 0.6532 3.6644 4.5400 8.6530 10.1064 11.2796 11.5304
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.6875 ( 1213 PWs) bands (ev):
-3.1321 -0.5927 3.3749 4.4420 8.7401 9.7760 11.1132 13.5923
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.5625 ( 1222 PWs) bands (ev):
-3.6075 0.1197 3.2950 4.7341 9.0442 9.6684 11.0615 12.8294
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.4375 ( 1228 PWs) bands (ev):
-4.5334 1.8906 3.5901 5.2533 9.3380 9.6386 10.9352 11.4198
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875 0.0625 0.3125 ( 1232 PWs) bands (ev):
-5.1905 3.3803 4.7340 5.6356 8.8429 9.5783 10.2393 11.5297
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.5625 0.0625 ( 1233 PWs) bands (ev):
-4.3785 2.0640 4.0039 4.1242 7.4491 9.1353 12.3281 12.4576
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875-0.0625 ( 1223 PWs) bands (ev):
-3.6090 0.8059 3.2029 3.7706 7.7664 8.9658 12.2986 13.4670
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 0.8125 ( 1218 PWs) bands (ev):
-2.6841 -0.4241 2.3486 3.7385 8.0079 10.6367 11.8768 13.3927
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.6875 ( 1212 PWs) bands (ev):
-2.7551 -0.3295 1.9844 4.0909 8.4222 11.3849 12.7345 12.9606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.5625 ( 1218 PWs) bands (ev):
-3.6772 0.6341 2.6081 4.6890 9.0782 10.2686 11.7468 11.9791
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125 0.1875 0.4375 ( 1225 PWs) bands (ev):
-4.4167 1.2598 4.2811 5.1535 8.8310 9.6315 10.4824 12.2002
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.8125 0.0625 ( 1221 PWs) bands (ev):
-2.9418 -0.0698 3.2979 3.5188 7.0493 7.7659 14.6462 14.6522
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8125-0.0625 0.9375 ( 1218 PWs) bands (ev):
-2.0090 -1.0785 2.7279 3.2707 7.4852 8.2224 14.4004 15.4593
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875 0.0625 0.8125 ( 1215 PWs) bands (ev):
-2.0995 -0.9154 1.9810 3.5926 7.8581 10.4822 12.8620 14.0356
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625 0.1875 0.6875 ( 1208 PWs) bands (ev):
-2.8712 -0.5314 2.5699 4.2062 8.5481 10.5328 12.0877 13.3407
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.3125 0.5625 ( 1210 PWs) bands (ev):
-3.4962 -0.3975 4.1101 4.8076 8.6465 9.5066 10.2996 13.9174
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.9375 0.0625 ( 1212 PWs) bands (ev):
-2.0638 -1.0980 3.1570 3.3951 7.0441 7.4073 15.7448 15.8270
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125-0.0625 ( 1218 PWs) bands (ev):
-2.8527 -0.1343 2.8907 3.4330 7.5746 8.4765 13.3197 14.6466
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.6875-0.1875 ( 1221 PWs) bands (ev):
-3.3306 0.1044 2.9736 4.0450 8.2916 10.8139 11.1054 12.2995
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.6875 0.0625 ( 1229 PWs) bands (ev):
-3.7175 0.9953 3.5802 3.7638 7.1829 8.3522 13.4735 13.5364
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.5625-0.0625 ( 1231 PWs) bands (ev):
-4.2578 1.7039 3.6346 4.2943 8.0613 9.6622 11.3439 12.3203
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.4375 0.0625 ( 1226 PWs) bands (ev):
-4.9160 3.1003 4.5648 4.5886 7.8244 10.0395 11.2560 11.4142
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875 0.1875 ( 1227 PWs) bands (ev):
-5.3270 3.4616 5.6860 5.6860 8.5946 9.5940 9.5940 12.1505
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.0625 ( 1226 PWs) bands (ev):
-4.9256 2.6243 4.1532 5.7057 9.2408 9.7207 10.0253 12.1221
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.0625 ( 1221 PWs) bands (ev):
-4.1596 1.2406 3.0514 5.1913 9.0540 10.4890 10.7111 12.4071
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.8125 ( 1218 PWs) bands (ev):
-3.2367 -0.2923 2.9079 4.6492 8.5300 10.7065 10.8737 14.2503
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.6875 ( 1219 PWs) bands (ev):
-3.2212 -0.3208 3.2175 4.3242 8.2351 10.7874 11.2209 12.2518
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.5625 ( 1225 PWs) bands (ev):
-4.1432 1.2365 3.8389 4.2993 8.1558 10.3920 11.0580 11.6041
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375 0.1875 ( 1227 PWs) bands (ev):
-4.6626 1.9436 4.6857 4.7263 8.5663 10.0022 10.8529 11.2270
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.0625 ( 1225 PWs) bands (ev):
-4.0207 1.1814 3.1078 4.5316 9.0509 10.1408 10.6013 12.1381
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.9375 ( 1219 PWs) bands (ev):
-3.1046 0.0652 2.2973 3.9486 9.5153 10.0034 11.3147 13.2422
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.8125 ( 1213 PWs) bands (ev):
-2.5998 -0.5698 2.3076 3.6266 9.0337 10.3400 12.0959 13.4208
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.6875 ( 1221 PWs) bands (ev):
-3.3992 0.4692 2.7331 3.8112 8.7581 9.9807 10.9049 13.3780
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875 0.1875 ( 1223 PWs) bands (ev):
-3.5118 0.5213 3.0802 3.9616 7.7665 9.8198 12.1692 12.4366
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 1.0625 ( 1213 PWs) bands (ev):
-2.6871 -0.2783 2.4787 3.2602 8.5495 9.5720 11.7978 14.6313
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.9375 ( 1215 PWs) bands (ev):
-1.8550 -1.0456 2.1468 2.7466 9.6801 10.6009 11.3634 12.3601
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.8125 ( 1211 PWs) bands (ev):
-2.4732 -0.4929 2.1447 3.2341 9.7737 10.2166 11.0258 13.5249
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-1.0625 0.1875 ( 1220 PWs) bands (ev):
-2.0258 -1.0299 2.2542 3.6120 7.3261 9.2516 14.3030 14.5440
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.9375 0.0625 ( 1209 PWs) bands (ev):
-1.9233 -1.0559 2.3506 2.9685 8.4423 9.3677 12.8069 13.9313
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125 0.1875 ( 1212 PWs) bands (ev):
-2.7876 -0.2438 2.5323 3.7297 7.4779 9.4385 13.3431 13.3556
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.3125 ( 1227 PWs) bands (ev):
-4.5515 1.2210 5.2657 5.2657 8.1577 9.8215 9.8215 14.0860
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.1875 ( 1218 PWs) bands (ev):
-4.0590 0.6395 3.7911 5.1767 8.8459 10.0614 10.0976 13.4106
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.0625 ( 1213 PWs) bands (ev):
-3.2451 0.1237 2.2167 4.5835 8.4437 11.5266 11.7173 13.1846
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.9375 ( 1216 PWs) bands (ev):
-2.3988 -0.6655 1.8616 4.0250 7.8059 11.7202 12.8171 13.1487
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.3125 ( 1217 PWs) bands (ev):
-3.7347 0.0665 4.1421 4.6012 8.5176 9.8692 10.5823 12.6720
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 1.1875 ( 1217 PWs) bands (ev):
-3.0971 -0.2852 2.7992 4.1157 9.2748 9.6113 12.2090 12.3924
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 1.0625 ( 1210 PWs) bands (ev):
-2.2583 -0.7260 1.9552 3.3865 8.9019 11.1618 11.9946 12.5418
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-1.1875 0.3125 ( 1213 PWs) bands (ev):
-2.7271 -0.5641 2.3889 4.1270 7.9581 11.6768 11.9995 12.1853
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.4375 ( 1212 PWs) bands (ev):
-3.6321 -0.4656 5.0408 5.0408 7.9108 9.6734 9.6734 14.1650
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.3125 ( 1210 PWs) bands (ev):
-3.2697 -0.6412 3.8168 4.7668 8.5694 9.8426 10.2632 14.5599
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 6.1337 7.0441
! total energy = -15.87851402 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
EXX grid: 9721 G-vectors FFT dimensions: ( 32, 32, 32)
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 230.8 secs
Self-consistent Calculation
iteration # 1 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
322 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54796 MiB available memory on the node where the printing process lives
------------------
ethr = 7.95E-07, avg # of iterations = 4.4
total cpu time spent up to now is 231.0 secs
total energy = -15.88576835 Ry
estimated scf accuracy < 0.00007021 Ry
iteration # 2 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
322 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54794 MiB available memory on the node where the printing process lives
------------------
ethr = 8.78E-07, avg # of iterations = 1.0
total cpu time spent up to now is 231.1 secs
total energy = -15.88576969 Ry
estimated scf accuracy < 0.00000494 Ry
iteration # 3 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
322 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54794 MiB available memory on the node where the printing process lives
------------------
ethr = 6.18E-08, avg # of iterations = 1.1
total cpu time spent up to now is 231.1 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1243 PWs) bands (ev):
-7.8397 5.0304 5.4908 5.4908 9.6219 9.6783 9.6783 10.9921
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875-0.0625 ( 1228 PWs) bands (ev):
-7.5354 3.3297 4.6046 5.3525 9.7304 9.9720 10.2896 12.4621
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125-0.1875 ( 1224 PWs) bands (ev):
-6.8012 0.7653 4.0450 4.8242 9.2789 10.5216 10.8093 13.9908
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.3125 ( 1213 PWs) bands (ev):
-5.7654 -1.4243 3.7947 4.3552 8.9452 10.5652 10.5698 15.1930
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.5625 ( 1205 PWs) bands (ev):
-5.2424 -2.2425 3.8521 4.1054 8.8555 10.3402 10.6447 15.2131
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.4375 ( 1223 PWs) bands (ev):
-6.1226 -0.7741 4.1352 4.1846 9.0210 10.3690 10.9328 14.3069
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.3125 ( 1229 PWs) bands (ev):
-7.0891 1.6064 4.4606 4.7172 9.3693 10.2603 11.0081 13.0584
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0625-0.0625 0.1875 ( 1234 PWs) bands (ev):
-7.6869 4.1945 5.0182 5.2141 9.3532 10.0684 10.3182 11.7120
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.3125 0.0625 ( 1231 PWs) bands (ev):
-7.3822 3.1894 4.3753 4.4974 8.8804 10.9370 11.2877 11.8992
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375-0.0625 ( 1230 PWs) bands (ev):
-6.7873 1.4664 3.2820 4.1813 9.0737 11.1072 11.5695 12.1739
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625-0.1875 ( 1223 PWs) bands (ev):
-5.8205 -0.6953 2.7284 3.6987 9.3207 10.9261 12.2340 12.4364
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.6875 ( 1213 PWs) bands (ev):
-4.9373 -2.1066 2.3989 3.5863 9.4254 10.5501 12.0354 14.6762
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.5625 ( 1222 PWs) bands (ev):
-5.4708 -1.2984 2.3060 3.9172 9.7693 10.4277 11.9811 13.8457
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.4375 ( 1228 PWs) bands (ev):
-6.5037 0.7089 2.6402 4.5034 10.0865 10.4293 11.8379 12.3081
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875 0.0625 0.3125 ( 1232 PWs) bands (ev):
-7.2345 2.4006 3.9416 4.9399 9.5181 10.3813 11.0741 12.4412
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.5625 0.0625 ( 1233 PWs) bands (ev):
-6.3337 0.9162 3.1023 3.2276 7.9922 9.8422 13.3723 13.5151
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875-0.0625 ( 1223 PWs) bands (ev):
-5.4745 -0.5143 2.2017 2.8309 8.3457 9.6611 13.3277 14.5997
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 0.8125 ( 1218 PWs) bands (ev):
-4.4397 -1.9039 1.2292 2.7962 8.6146 11.4737 12.8763 14.5100
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.6875 ( 1212 PWs) bands (ev):
-4.5182 -1.7981 0.8139 3.1952 9.0679 12.3099 13.7657 13.9843
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.5625 ( 1218 PWs) bands (ev):
-5.5496 -0.7111 1.5225 3.8680 9.7944 11.1069 12.7246 12.9284
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125 0.1875 0.4375 ( 1225 PWs) bands (ev):
-6.3749 -0.0075 3.4272 4.3940 9.5179 10.4205 11.3430 13.1540
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.8125 0.0625 ( 1221 PWs) bands (ev):
-4.7287 -1.5065 2.3016 2.5389 7.5692 8.3556 15.8678 15.8739
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8125-0.0625 0.9375 ( 1218 PWs) bands (ev):
-3.6847 -2.6400 1.6585 2.2701 8.0450 8.8546 15.5814 16.7419
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875 0.0625 0.8125 ( 1215 PWs) bands (ev):
-3.7830 -2.4570 0.8091 2.6333 8.4512 11.3162 13.9332 15.1939
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625 0.1875 0.6875 ( 1208 PWs) bands (ev):
-4.6461 -2.0329 1.4808 3.3229 9.2076 11.3838 13.0860 14.4169
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.3125 0.5625 ( 1210 PWs) bands (ev):
-5.3449 -1.8890 3.2341 3.9985 9.3284 10.2546 11.1460 14.9863
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.9375 0.0625 ( 1212 PWs) bands (ev):
-3.7455 -2.6644 2.1415 2.3981 7.5702 7.9621 17.0485 17.1319
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125-0.0625 ( 1218 PWs) bands (ev):
-4.6296 -1.5762 1.8443 2.4527 8.1402 9.1309 14.4238 15.8685
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.6875-0.1875 ( 1221 PWs) bands (ev):
-5.1612 -1.3126 1.9419 3.1390 8.9245 11.6374 12.0639 13.3284
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.6875 0.0625 ( 1229 PWs) bands (ev):
-5.5974 -0.2979 2.6223 2.8180 7.7085 8.9930 14.6099 14.6779
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.5625-0.0625 ( 1231 PWs) bands (ev):
-6.1981 0.5029 2.6930 3.4216 8.6636 10.4187 12.2905 13.3598
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.4375 0.0625 ( 1226 PWs) bands (ev):
-6.9296 2.0893 3.7385 3.7549 8.3972 10.8323 12.1954 12.3794
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875 0.1875 ( 1227 PWs) bands (ev):
-7.3854 2.4884 4.9907 4.9907 9.2830 10.3774 10.3774 13.1658
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.0625 ( 1226 PWs) bands (ev):
-6.9402 1.5414 3.2822 5.0007 10.0020 10.5488 10.7976 13.0938
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.0625 ( 1221 PWs) bands (ev):
-6.0865 -0.0285 2.0255 4.4225 9.7876 11.3997 11.5403 13.4086
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.8125 ( 1218 PWs) bands (ev):
-5.0558 -1.7644 1.8635 3.8124 9.2006 11.5577 11.7888 15.3607
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.6875 ( 1219 PWs) bands (ev):
-5.0378 -1.7958 2.2174 3.4465 8.8701 11.6551 12.1542 13.2541
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.5625 ( 1225 PWs) bands (ev):
-6.0692 -0.0320 2.9235 3.4227 8.7726 11.2207 11.9741 12.5742
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375 0.1875 ( 1227 PWs) bands (ev):
-6.6487 0.7707 3.8890 3.9092 9.2143 10.8502 11.7539 12.0889
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.0625 ( 1225 PWs) bands (ev):
-5.9325 -0.0929 2.0941 3.6906 9.7636 10.9608 11.4485 13.1499
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.9375 ( 1219 PWs) bands (ev):
-4.9101 -1.3517 1.1699 3.0351 10.2569 10.8146 12.2379 14.3318
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.8125 ( 1213 PWs) bands (ev):
-4.3426 -2.0713 1.1843 2.6704 9.7356 11.1702 13.0790 14.5531
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.6875 ( 1221 PWs) bands (ev):
-5.2394 -0.8955 1.6678 2.8771 9.4404 10.7549 11.8216 14.4959
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875 0.1875 ( 1223 PWs) bands (ev):
-5.3641 -0.8402 2.0603 3.0395 8.3529 10.5941 13.1919 13.4752
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 1.0625 ( 1213 PWs) bands (ev):
-4.4431 -1.7375 1.3753 2.2579 9.2106 10.3240 12.7814 15.8579
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.9375 ( 1215 PWs) bands (ev):
-3.5065 -2.6017 0.9971 1.6767 10.4388 11.4188 12.3345 13.3869
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.8125 ( 1211 PWs) bands (ev):
-4.2012 -1.9807 0.9952 2.2274 10.5347 11.0269 11.9520 14.6249
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-1.0625 0.1875 ( 1220 PWs) bands (ev):
-3.7027 -2.5848 1.1189 2.6433 7.8788 9.9844 15.4995 15.7284
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.9375 0.0625 ( 1209 PWs) bands (ev):
-3.5865 -2.6128 1.2286 1.9309 9.0928 10.1080 13.8644 15.0674
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125 0.1875 ( 1212 PWs) bands (ev):
-4.5568 -1.6987 1.4369 2.7772 8.0425 10.1852 14.4508 14.4658
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.3125 ( 1227 PWs) bands (ev):
-6.5258 -0.0509 4.5114 4.5114 8.8139 10.6250 10.6250 15.1349
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.1875 ( 1218 PWs) bands (ev):
-5.9752 -0.7108 2.8702 4.4057 9.5620 10.8420 10.9470 14.4631
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.0625 ( 1213 PWs) bands (ev):
-5.0676 -1.2862 1.0771 3.7399 9.1028 12.5245 12.6329 14.2532
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.9375 ( 1216 PWs) bands (ev):
-4.1176 -2.1776 0.6748 3.1100 8.4023 12.6311 13.9106 14.2468
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.3125 ( 1217 PWs) bands (ev):
-5.6118 -1.3621 3.2717 3.7607 9.1785 10.6668 11.4533 13.6784
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 1.1875 ( 1217 PWs) bands (ev):
-4.8998 -1.7537 1.7444 3.2208 10.0097 10.3696 13.2385 13.3792
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 1.0625 ( 1210 PWs) bands (ev):
-3.9586 -2.2448 0.7806 2.4019 9.5904 12.0410 12.9834 13.5896
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-1.1875 0.3125 ( 1213 PWs) bands (ev):
-4.4854 -2.0666 1.2749 3.2242 8.5676 12.5536 13.0046 13.2514
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.4375 ( 1212 PWs) bands (ev):
-5.4955 -1.9697 4.2510 4.2510 8.5497 10.4586 10.4586 15.0603
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.3125 ( 1210 PWs) bands (ev):
-5.0906 -2.1645 2.9004 3.9441 9.2498 10.6170 11.1107 15.6248
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 5.4908 7.5692
! total energy = -15.88576997 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -15.88603426 Ry
Harris-Foulkes estimate = -15.88603424 Ry
est. exchange err (dexx) = 0.00026429 Ry
- averaged Fock potential = 2.14415919 Ry
+ Fock energy (ACE) = -1.07406134 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 456.1 secs
Self-consistent Calculation
iteration # 1 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
323 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54767 MiB available memory on the node where the printing process lives
------------------
ethr = 6.18E-08, avg # of iterations = 3.2
total cpu time spent up to now is 456.2 secs
total energy = -15.88608019 Ry
estimated scf accuracy < 0.00000580 Ry
iteration # 2 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
323 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54767 MiB available memory on the node where the printing process lives
------------------
ethr = 7.24E-08, avg # of iterations = 1.0
total cpu time spent up to now is 456.3 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1243 PWs) bands (ev):
-7.8331 5.0057 5.4594 5.4594 9.6443 9.7007 9.7007 11.0251
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875-0.0625 ( 1228 PWs) bands (ev):
-7.5289 3.3234 4.5856 5.3225 9.7527 9.9914 10.3043 12.4763
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125-0.1875 ( 1224 PWs) bands (ev):
-6.7948 0.7663 4.0288 4.7989 9.3054 10.5359 10.8192 13.9970
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.3125 ( 1213 PWs) bands (ev):
-5.7596 -1.4194 3.7780 4.3319 8.9732 10.5756 10.5820 15.1977
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.5625 ( 1205 PWs) bands (ev):
-5.2371 -2.2369 3.8344 4.0836 8.8833 10.3523 10.6557 15.2195
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.4375 ( 1223 PWs) bands (ev):
-6.1164 -0.7705 4.1146 4.1655 9.0472 10.3828 10.9426 14.3110
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.3125 ( 1229 PWs) bands (ev):
-7.0828 1.6062 4.4401 4.6956 9.3914 10.2789 11.0180 13.0632
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0625-0.0625 0.1875 ( 1234 PWs) bands (ev):
-7.6803 4.1811 4.9940 5.1860 9.3755 10.0894 10.3327 11.7339
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.3125 0.0625 ( 1231 PWs) bands (ev):
-7.3759 3.1827 4.3574 4.4794 8.9039 10.9515 11.2950 11.9094
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375-0.0625 ( 1230 PWs) bands (ev):
-6.7810 1.4649 3.2739 4.1642 9.0908 11.1246 11.5732 12.1781
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625-0.1875 ( 1223 PWs) bands (ev):
-5.8149 -0.6920 2.7238 3.6831 9.3370 10.9360 12.2408 12.4406
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.6875 ( 1213 PWs) bands (ev):
-4.9321 -2.1016 2.3962 3.5695 9.4431 10.5592 12.0407 14.6809
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.5625 ( 1222 PWs) bands (ev):
-5.4652 -1.2946 2.3041 3.8985 9.7879 10.4363 11.9869 13.8498
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.4375 ( 1228 PWs) bands (ev):
-6.4977 0.7095 2.6383 4.4814 10.0996 10.4458 11.8433 12.3132
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875 0.0625 0.3125 ( 1232 PWs) bands (ev):
-7.2281 2.3975 3.9299 4.9145 9.5349 10.4034 11.0817 12.4484
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.5625 0.0625 ( 1233 PWs) bands (ev):
-6.3274 0.9154 3.0901 3.2128 8.0155 9.8559 13.3765 13.5185
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875-0.0625 ( 1223 PWs) bands (ev):
-5.4688 -0.5122 2.1963 2.8184 8.3634 9.6721 13.3328 14.6032
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 0.8125 ( 1218 PWs) bands (ev):
-4.4344 -1.9005 1.2301 2.7832 8.6322 11.4763 12.8833 14.5147
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.6875 ( 1212 PWs) bands (ev):
-4.5128 -1.7947 0.8164 3.1807 9.0850 12.3132 13.7697 13.9856
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.5625 ( 1218 PWs) bands (ev):
-5.5439 -0.7090 1.5241 3.8505 9.8115 11.1129 12.7333 12.9287
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125 0.1875 0.4375 ( 1225 PWs) bands (ev):
-6.3686 -0.0054 3.4174 4.3722 9.5372 10.4358 11.3503 13.1583
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.8125 0.0625 ( 1221 PWs) bands (ev):
-4.7235 -1.5027 2.2898 2.5245 7.5916 8.3731 15.8710 15.8776
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8125-0.0625 0.9375 ( 1218 PWs) bands (ev):
-3.6799 -2.6359 1.6543 2.2581 8.0637 8.8661 15.5855 16.7481
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875 0.0625 0.8125 ( 1215 PWs) bands (ev):
-3.7782 -2.4531 0.8110 2.6206 8.4691 11.3193 13.9391 15.1991
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625 0.1875 0.6875 ( 1208 PWs) bands (ev):
-4.6409 -2.0285 1.4817 3.3079 9.2248 11.3892 13.0895 14.4213
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.3125 0.5625 ( 1210 PWs) bands (ev):
-5.3394 -1.8839 3.2247 3.9776 9.3505 10.2665 11.1540 14.9909
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.9375 0.0625 ( 1212 PWs) bands (ev):
-3.7410 -2.6599 2.1299 2.3836 7.5921 7.9809 17.0533 17.1368
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125-0.0625 ( 1218 PWs) bands (ev):
-4.6243 -1.5730 1.8398 2.4404 8.1584 9.1422 14.4285 15.8720
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.6875-0.1875 ( 1221 PWs) bands (ev):
-5.1560 -1.3091 1.9409 3.1256 8.9416 11.6375 12.0752 13.3329
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.6875 0.0625 ( 1229 PWs) bands (ev):
-5.5913 -0.2963 2.6102 2.8034 7.7314 9.0086 14.6139 14.6812
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.5625-0.0625 ( 1231 PWs) bands (ev):
-6.1920 0.5033 2.6865 3.4082 8.6809 10.4296 12.2966 13.3634
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.4375 0.0625 ( 1226 PWs) bands (ev):
-6.9234 2.0863 3.7254 3.7395 8.4210 10.8456 12.1999 12.3833
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875 0.1875 ( 1227 PWs) bands (ev):
-7.3792 2.4868 4.9660 4.9660 9.3114 10.3916 10.3916 13.1765
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.0625 ( 1226 PWs) bands (ev):
-6.9340 1.5404 3.2771 4.9743 10.0241 10.5640 10.8022 13.1022
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.0625 ( 1221 PWs) bands (ev):
-6.0808 -0.0266 2.0264 4.4006 9.8082 11.4111 11.5401 13.4179
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.8125 ( 1218 PWs) bands (ev):
-5.0503 -1.7601 1.8638 3.7937 9.2205 11.5614 11.7960 15.3645
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.6875 ( 1219 PWs) bands (ev):
-5.0326 -1.7917 2.2163 3.4300 8.8895 11.6593 12.1593 13.2611
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.5625 ( 1225 PWs) bands (ev):
-6.0633 -0.0299 2.9195 3.4073 8.7906 11.2281 11.9815 12.5782
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375 0.1875 ( 1227 PWs) bands (ev):
-6.6423 0.7712 3.8785 3.8922 9.2307 10.8665 11.7598 12.0934
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.0625 ( 1225 PWs) bands (ev):
-5.9268 -0.0912 2.0929 3.6772 9.7742 10.9700 11.4575 13.1535
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.9375 ( 1219 PWs) bands (ev):
-4.9045 -1.3490 1.1717 3.0258 10.2658 10.8213 12.2448 14.3335
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.8125 ( 1213 PWs) bands (ev):
-4.3376 -2.0674 1.1853 2.6628 9.7458 11.1758 13.0835 14.5580
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.6875 ( 1221 PWs) bands (ev):
-5.2338 -0.8931 1.6672 2.8687 9.4512 10.7598 11.8306 14.4990
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875 0.1875 ( 1223 PWs) bands (ev):
-5.3588 -0.8371 2.0587 3.0245 8.3724 10.6004 13.1982 13.4789
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 1.0625 ( 1213 PWs) bands (ev):
-4.4380 -1.7343 1.3754 2.2517 9.2215 10.3296 12.7880 15.8608
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.9375 ( 1215 PWs) bands (ev):
-3.5025 -2.5977 0.9985 1.6753 10.4435 11.4196 12.3441 13.3936
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.8125 ( 1211 PWs) bands (ev):
-4.1964 -1.9772 0.9971 2.2235 10.5389 11.0315 11.9610 14.6284
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-1.0625 0.1875 ( 1220 PWs) bands (ev):
-3.6978 -2.5808 1.1194 2.6284 7.8999 9.9905 15.5041 15.7325
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.9375 0.0625 ( 1209 PWs) bands (ev):
-3.5820 -2.6089 1.2288 1.9257 9.1038 10.1137 13.8699 15.0719
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125 0.1875 ( 1212 PWs) bands (ev):
-4.5515 -1.6957 1.4365 2.7622 8.0630 10.1912 14.4564 14.4697
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.3125 ( 1227 PWs) bands (ev):
-6.5194 -0.0489 4.4885 4.4885 8.8450 10.6370 10.6370 15.1384
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.1875 ( 1218 PWs) bands (ev):
-5.9693 -0.7077 2.8652 4.3832 9.5839 10.8480 10.9580 14.4696
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.0625 ( 1213 PWs) bands (ev):
-5.0618 -1.2837 1.0796 3.7216 9.1225 12.5331 12.6321 14.2617
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.9375 ( 1216 PWs) bands (ev):
-4.1127 -2.1737 0.6771 3.0939 8.4225 12.6308 13.9170 14.2538
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.3125 ( 1217 PWs) bands (ev):
-5.6063 -1.3578 3.2641 3.7429 9.1977 10.6781 11.4600 13.6836
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 1.1875 ( 1217 PWs) bands (ev):
-4.8945 -1.7498 1.7440 3.2093 10.0204 10.3795 13.2421 13.3844
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 1.0625 ( 1210 PWs) bands (ev):
-3.9542 -2.2408 0.7828 2.3955 9.6006 12.0423 12.9893 13.5970
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-1.1875 0.3125 ( 1213 PWs) bands (ev):
-4.4804 -2.0626 1.2761 3.2081 8.5876 12.5509 13.0096 13.2632
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.4375 ( 1212 PWs) bands (ev):
-5.4902 -1.9640 4.2284 4.2284 8.5821 10.4706 10.4706 15.0677
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.3125 ( 1210 PWs) bands (ev):
-5.0854 -2.1592 2.8944 3.9243 9.2710 10.6258 11.1192 15.6309
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 5.4594 7.5916
! total energy = -15.88608046 Ry
estimated scf accuracy < 0.00000021 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
total energy = -15.88608949 Ry
Harris-Foulkes estimate = -15.88608954 Ry
est. exchange err (dexx) = 0.00000904 Ry
- averaged Fock potential = 2.14901503 Ry
+ Fock energy (ACE) = -1.07496273 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 681.5 secs
Self-consistent Calculation
iteration # 1 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
323 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54767 MiB available memory on the node where the printing process lives
------------------
ethr = 7.24E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
323 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
54767 MiB available memory on the node where the printing process lives
------------------
ethr = 3.87E-09, avg # of iterations = 1.1
total cpu time spent up to now is 681.7 secs
End of self-consistent calculation
k =-0.0625 0.0625 0.0625 ( 1243 PWs) bands (ev):
-7.8323 5.0000 5.4526 5.4526 9.6481 9.7048 9.7048 11.0303
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875-0.0625 ( 1228 PWs) bands (ev):
-7.5282 3.3213 4.5813 5.3160 9.7564 9.9951 10.3067 12.4783
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125-0.1875 ( 1224 PWs) bands (ev):
-6.7941 0.7658 4.0251 4.7935 9.3096 10.5386 10.8208 13.9979
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.3125 ( 1213 PWs) bands (ev):
-5.7591 -1.4190 3.7744 4.3271 8.9777 10.5775 10.5844 15.1990
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.5625 ( 1205 PWs) bands (ev):
-5.2368 -2.2362 3.8306 4.0792 8.8876 10.3545 10.6579 15.2213
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.4375 ( 1223 PWs) bands (ev):
-6.1159 -0.7704 4.1104 4.1613 9.0513 10.3854 10.9445 14.3117
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.3125 ( 1229 PWs) bands (ev):
-7.0821 1.6054 4.4357 4.6908 9.3948 10.2823 11.0197 13.0640
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0625-0.0625 0.1875 ( 1234 PWs) bands (ev):
-7.6796 4.1776 4.9888 5.1798 9.3795 10.0930 10.3353 11.7371
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.3125 0.0625 ( 1231 PWs) bands (ev):
-7.3752 3.1805 4.3535 4.4753 8.9081 10.9537 11.2960 11.9111
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375-0.0625 ( 1230 PWs) bands (ev):
-6.7804 1.4638 3.2719 4.1604 9.0938 11.1275 11.5739 12.1785
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625-0.1875 ( 1223 PWs) bands (ev):
-5.8144 -0.6920 2.7225 3.6797 9.3398 10.9376 12.2419 12.4413
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.6875 ( 1213 PWs) bands (ev):
-4.9318 -2.1012 2.3952 3.5660 9.4462 10.5608 12.0415 14.6817
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.5625 ( 1222 PWs) bands (ev):
-5.4648 -1.2945 2.3033 3.8946 9.7910 10.4378 11.9878 13.8504
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.4375 ( 1228 PWs) bands (ev):
-6.4971 0.7088 2.6376 4.4766 10.1017 10.4487 11.8440 12.3141
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875 0.0625 0.3125 ( 1232 PWs) bands (ev):
-7.2274 2.3960 3.9271 4.9090 9.5378 10.4072 11.0828 12.4496
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.5625 0.0625 ( 1233 PWs) bands (ev):
-6.3268 0.9143 3.0875 3.2098 8.0197 9.8586 13.3767 13.5187
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875-0.0625 ( 1223 PWs) bands (ev):
-5.4683 -0.5127 2.1951 2.8158 8.3666 9.6742 13.3334 14.6034
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 0.8125 ( 1218 PWs) bands (ev):
-4.4341 -1.9006 1.2300 2.7806 8.6354 11.4766 12.8844 14.5151
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.6875 ( 1212 PWs) bands (ev):
-4.5125 -1.7948 0.8167 3.1777 9.0881 12.3136 13.7702 13.9856
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.5625 ( 1218 PWs) bands (ev):
-5.5434 -0.7093 1.5241 3.8467 9.8146 11.1139 12.7348 12.9285
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125 0.1875 0.4375 ( 1225 PWs) bands (ev):
-6.3680 -0.0056 3.4151 4.3676 9.5402 10.4386 11.3516 13.1591
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625 0.8125 0.0625 ( 1221 PWs) bands (ev):
-4.7232 -1.5029 2.2875 2.5217 7.5956 8.3763 15.8712 15.8778
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.8125-0.0625 0.9375 ( 1218 PWs) bands (ev):
-3.6798 -2.6359 1.6533 2.2557 8.0670 8.8682 15.5860 16.7487
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875 0.0625 0.8125 ( 1215 PWs) bands (ev):
-3.7781 -2.4531 0.8113 2.6180 8.4724 11.3197 13.9399 15.1996
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625 0.1875 0.6875 ( 1208 PWs) bands (ev):
-4.6407 -2.0282 1.4815 3.3047 9.2279 11.3901 13.0898 14.4218
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.3125 0.5625 ( 1210 PWs) bands (ev):
-5.3391 -1.8834 3.2225 3.9732 9.3540 10.2688 11.1555 14.9919
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.9375 0.0625 ( 1212 PWs) bands (ev):
-3.7409 -2.6598 2.1276 2.3809 7.5960 7.9843 17.0538 17.1372
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125-0.0625 ( 1218 PWs) bands (ev):
-4.6239 -1.5732 1.8388 2.4379 8.1617 9.1443 14.4290 15.8722
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.6875-0.1875 ( 1221 PWs) bands (ev):
-5.1556 -1.3091 1.9403 3.1227 8.9447 11.6373 12.0772 13.3334
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.6875 0.0625 ( 1229 PWs) bands (ev):
-5.5907 -0.2969 2.6077 2.8006 7.7354 9.0115 14.6141 14.6814
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.5625-0.0625 ( 1231 PWs) bands (ev):
-6.1914 0.5026 2.6850 3.4053 8.6841 10.4317 12.2974 13.3636
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.0625-0.4375 0.0625 ( 1226 PWs) bands (ev):
-6.9228 2.0848 3.7224 3.7363 8.4253 10.8481 12.2003 12.3837
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.1875 0.1875 ( 1227 PWs) bands (ev):
-7.3785 2.4856 4.9607 4.9607 9.3160 10.3940 10.3940 13.1778
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.0625 ( 1226 PWs) bands (ev):
-6.9333 1.5394 3.2757 4.9686 10.0276 10.5669 10.8027 13.1036
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375-0.0625 ( 1221 PWs) bands (ev):
-6.0803 -0.0270 2.0262 4.3960 9.8117 11.4133 11.5396 13.4194
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 0.8125 ( 1218 PWs) bands (ev):
-5.0500 -1.7598 1.8634 3.7899 9.2240 11.5617 11.7975 15.3649
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.6875 ( 1219 PWs) bands (ev):
-5.0323 -1.7914 2.2156 3.4267 8.8929 11.6597 12.1602 13.2622
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1875-0.1875 0.5625 ( 1225 PWs) bands (ev):
-6.0628 -0.0303 2.9183 3.4041 8.7937 11.2295 11.9824 12.5788
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.4375 0.1875 ( 1227 PWs) bands (ev):
-6.6417 0.7705 3.8759 3.8886 9.2334 10.8692 11.7607 12.0943
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.0625 ( 1225 PWs) bands (ev):
-5.9263 -0.0917 2.0924 3.6741 9.7761 10.9715 11.4592 13.1537
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 0.9375 ( 1219 PWs) bands (ev):
-4.9041 -1.3492 1.1718 3.0237 10.2674 10.8225 12.2460 14.3334
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 0.8125 ( 1213 PWs) bands (ev):
-4.3374 -2.0673 1.1852 2.6610 9.7476 11.1767 13.0840 14.5577
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.0625 0.6875 ( 1221 PWs) bands (ev):
-5.2334 -0.8934 1.6669 2.8667 9.4531 10.7607 11.8320 14.4992
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875 0.6875 0.1875 ( 1223 PWs) bands (ev):
-5.3584 -0.8373 2.0580 3.0215 8.3758 10.6016 13.1989 13.4794
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.6875-0.1875 1.0625 ( 1213 PWs) bands (ev):
-4.4377 -1.7346 1.3752 2.2503 9.2235 10.3306 12.7890 15.8605
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.0625 0.9375 ( 1215 PWs) bands (ev):
-3.5025 -2.5977 0.9986 1.6748 10.4443 11.4196 12.3458 13.3947
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375 0.0625 0.8125 ( 1211 PWs) bands (ev):
-4.1963 -1.9773 0.9973 2.2225 10.5396 11.0323 11.9625 14.6288
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-1.0625 0.1875 ( 1220 PWs) bands (ev):
-3.6977 -2.5809 1.1193 2.6256 7.9037 9.9916 15.5047 15.7327
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-0.9375 0.0625 ( 1209 PWs) bands (ev):
-3.5819 -2.6090 1.2286 1.9246 9.1058 10.1147 13.8708 15.0725
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.1875-0.8125 0.1875 ( 1212 PWs) bands (ev):
-4.5511 -1.6960 1.4362 2.7593 8.0666 10.1923 14.4570 14.4703
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.3125 0.3125 ( 1227 PWs) bands (ev):
-6.5187 -0.0491 4.4838 4.4838 8.8499 10.6392 10.6392 15.1393
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.1875 ( 1218 PWs) bands (ev):
-5.9688 -0.7078 2.8639 4.3785 9.5874 10.8490 10.9601 14.4706
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.0625 ( 1213 PWs) bands (ev):
-5.0614 -1.2839 1.0798 3.7179 9.1259 12.5346 12.6315 14.2630
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3125-0.3125 0.9375 ( 1216 PWs) bands (ev):
-4.1125 -2.1737 0.6774 3.0908 8.4261 12.6305 13.9180 14.2547
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125 0.5625 0.3125 ( 1217 PWs) bands (ev):
-5.6059 -1.3576 3.2621 3.7392 9.2008 10.6799 11.4613 13.6844
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.5625-0.3125 1.1875 ( 1217 PWs) bands (ev):
-4.8942 -1.7496 1.7435 3.2068 10.0223 10.3811 13.2424 13.3853
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.1875 1.0625 ( 1210 PWs) bands (ev):
-3.9541 -2.2408 0.7830 2.3940 9.6024 12.0423 12.9902 13.5982
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.3125-1.1875 0.3125 ( 1213 PWs) bands (ev):
-4.4801 -2.0624 1.2760 3.2049 8.5911 12.5500 13.0104 13.2651
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k =-0.4375 0.4375 0.4375 ( 1212 PWs) bands (ev):
-5.4899 -1.9634 4.2239 4.2239 8.5871 10.4728 10.4728 15.0697
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4375-0.4375 1.3125 ( 1210 PWs) bands (ev):
-5.0851 -2.1586 2.8928 3.9202 9.2744 10.6272 11.1209 15.6324
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 5.4526 7.5956
! total energy = -15.88609111 Ry
estimated scf accuracy < 0.00000032 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -15.88609151 Ry
Harris-Foulkes estimate = -15.88609166 Ry
est. exchange err (dexx) = 0.00000040 Ry
- averaged Fock potential = 2.15014300 Ry
+ Fock energy (ACE) = -1.07518067 Ry
EXX self-consistency reached
Writing all to output data dir ./pwscf.save/
init_run : 0.08s CPU 0.16s WALL ( 1 calls)
electrons : 1.24s CPU 1.44s WALL ( 4 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 60 calls)
wfcinit:wfcr : 0.04s CPU 0.05s WALL ( 60 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 1.07s CPU 1.23s WALL ( 12 calls)
sum_band : 0.15s CPU 0.17s WALL ( 12 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls)
v_h : 0.00s CPU 0.00s WALL ( 12 calls)
v_xc : 0.02s CPU 0.02s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 1500 calls)
cegterg : 1.03s CPU 1.19s WALL ( 720 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 12 calls)
sum_band:loo : 0.14s CPU 0.16s WALL ( 12 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 720 calls)
sum_band:ini : 0.01s CPU 0.01s WALL ( 720 calls)
Called by *egterg:
cdiaghg : 0.16s CPU 0.19s WALL ( 2096 calls)
cegterg:over : 0.06s CPU 0.06s WALL ( 1676 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 1676 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 1325 calls)
h_psi : 0.77s CPU 0.89s WALL ( 2456 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1676 calls)
Called by h_psi:
h_psi:calbec : 0.04s CPU 0.05s WALL ( 2456 calls)
vloc_psi : 0.68s CPU 0.78s WALL ( 2456 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 2456 calls)
General routines
calbec : 0.08s CPU 0.09s WALL ( 4782 calls)
fft : 0.01s CPU 0.04s WALL ( 116 calls)
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
fftw : 0.70s CPU 0.80s WALL ( 36602 calls)
fftc : 711.09s CPU 757.67s WALL (15728640 calls)
fftcw : 0.21s CPU 0.23s WALL ( 5760 calls)
Parallel routines
fft_scatt_xy : 78.52s CPU 83.58s WALL (15734400 calls)
fft_scatt_yz : 492.91s CPU 524.93s WALL (15734400 calls)
EXX routines
exx_grid : 0.36s CPU 0.36s WALL ( 1 calls)
exxinit : 4.89s CPU 6.82s WALL ( 4 calls)
vexx : 843.88s CPU 898.36s WALL ( 240 calls)
matcalc : 0.05s CPU 0.05s WALL ( 2326 calls)
aceupdate : 0.01s CPU 0.01s WALL ( 240 calls)
vexxace : 0.04s CPU 0.05s WALL ( 1666 calls)
aceinit : 843.90s CPU 898.39s WALL ( 240 calls)
PWSCF : 14m10.66s CPU 15m 7.45s WALL
This run was terminated on: 13:33: 7 20Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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