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Program PWSCF v.7.0 starts on 10Jan2022 at 15:41:35
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
13514 MiB available memory on the printing compute node when the environment starts
Reading input from ncpp-k-scf.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: 2 2 2
EXX: setup a grid of 8 q-points centered on each k-point
(k+q)-points:
-0.2500000 0.2500000 0.2500000 1 1
0.2500000 -0.2500000 0.7500000 2 1
-0.7500000 -0.2500000 -0.2500000 2 -9
-0.2500000 -0.7500000 0.2500000 2 14
0.2500000 0.7500000 -0.2500000 2 -14
0.7500000 0.2500000 0.2500000 2 9
-0.2500000 0.2500000 -0.7500000 2 -1
0.2500000 -0.2500000 -0.2500000 1 -1
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 595 595 169 9721 9721 1471
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= 4
kinetic-energy cutoff = 42.0000 Ry
charge density cutoff = 168.0000 Ry
cutoff for Fock operator = 168.0000 Ry
scf convergence threshold = 1.0E-10
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/devel/q-e-exx/test-suite/..//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= 2
cart. coord. in units 2pi/alat
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000
cryst. coord.
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 -0.2500000), wk = 1.5000000
Dense grid: 9721 G-vectors FFT dimensions: ( 32, 32, 32)
Dynamical RAM for wfc: 0.07 MB
Dynamical RAM for wfc (w. buffer): 0.22 MB
Dynamical RAM for EXX: 10.87 MB
Dynamical RAM for str. fact: 0.15 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.15 MB
Dynamical RAM for qrad: 0.10 MB
Dynamical RAM for rho,v,vnew: 1.19 MB
Dynamical RAM for rhoin: 0.40 MB
Dynamical RAM for rho*nmix: 2.37 MB
Dynamical RAM for G-vectors: 0.63 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.15 MB
Dynamical RAM for hpsi: 0.15 MB
Dynamical RAM for wfcinit/wfcrot: 0.30 MB
Estimated static dynamical RAM per process > 15.25 MB
Estimated max dynamical RAM per process > 17.93 MB
EXX: ACE will be initialized later
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 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
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13504 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, 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
41 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13504 MiB available memory on the node where the printing process lives
------------------
ethr = 8.00E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.86372197 Ry
estimated scf accuracy < 0.07063336 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
46 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13500 MiB available memory on the node where the printing process lives
------------------
ethr = 8.83E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.86673453 Ry
estimated scf accuracy < 0.00303691 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
47 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13493 MiB available memory on the node where the printing process lives
------------------
ethr = 3.80E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -15.86707158 Ry
estimated scf accuracy < 0.00006033 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
47 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13493 MiB available memory on the node where the printing process lives
------------------
ethr = 7.54E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -15.86709890 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
47 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13404 MiB available memory on the node where the printing process lives
------------------
ethr = 1.48E-09, avg # of iterations = 7.0
total cpu time spent up to now is 0.3 secs
total energy = -15.86710045 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 6 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
48 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13389 MiB available memory on the node where the printing process lives
------------------
ethr = 1.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.86710047 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 7 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
48 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13389 MiB available memory on the node where the printing process lives
------------------
ethr = 1.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -15.86710047 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 8 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
48 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13388 MiB available memory on the node where the printing process lives
------------------
ethr = 1.66E-12, avg # of iterations = 5.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-4.9502 2.3334 5.4884 5.4884
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-3.0089 -0.1312 2.7099 4.0327
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 5.4884
! total energy = -15.86710047 Ry
estimated scf accuracy < 5.2E-12 Ry
convergence has been achieved in 8 iterations
Using ACE for calculation of exact exchange
EXX grid: 9721 G-vectors FFT dimensions: ( 32, 32, 32)
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.8 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 1.66E-12, avg # of iterations = 13.5
total cpu time spent up to now is 0.8 secs
total energy = -15.88678813 Ry
estimated scf accuracy < 0.00005381 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 6.73E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -15.88679072 Ry
estimated scf accuracy < 0.00000286 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 3.58E-08, avg # of iterations = 1.5
total cpu time spent up to now is 0.9 secs
total energy = -15.88679091 Ry
estimated scf accuracy < 0.00000005 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 6.46E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -15.88679093 Ry
estimated scf accuracy < 2.0E-10 Ry
iteration # 5 ecut= 42.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13141 MiB available memory on the node where the printing process lives
------------------
ethr = 2.46E-12, avg # of iterations = 3.5
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9942 1.2388 4.4701 4.4701
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8358 -1.5197 1.6478 2.9284
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4701
! total energy = -15.88679093 Ry
estimated scf accuracy < 1.6E-11 Ry
convergence has been achieved in 5 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88694118 Ry
Harris-Foulkes estimate = -15.88694118 Ry
est. exchange err (dexx) = 0.00015025 Ry
- averaged Fock potential = 2.17310788 Ry
+ Fock energy (ACE) = -1.08717149 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.2 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13038 MiB available memory on the node where the printing process lives
------------------
ethr = 2.46E-12, avg # of iterations = 10.5
total cpu time spent up to now is 1.3 secs
total energy = -15.88696692 Ry
estimated scf accuracy < 0.00000109 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13038 MiB available memory on the node where the printing process lives
------------------
ethr = 1.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -15.88696692 Ry
estimated scf accuracy < 0.00000007 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13037 MiB available memory on the node where the printing process lives
------------------
ethr = 9.33E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -15.88696693 Ry
estimated scf accuracy < 3.9E-10 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13037 MiB available memory on the node where the printing process lives
------------------
ethr = 4.89E-12, avg # of iterations = 2.5
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9913 1.2412 4.4581 4.4581
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8333 -1.5193 1.6498 2.9210
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4581
! total energy = -15.88696693 Ry
estimated scf accuracy < 4.5E-12 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88697265 Ry
Harris-Foulkes estimate = -15.88697265 Ry
est. exchange err (dexx) = 0.00000572 Ry
- averaged Fock potential = 2.17467953 Ry
+ Fock energy (ACE) = -1.08751376 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.7 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13037 MiB available memory on the node where the printing process lives
------------------
ethr = 4.89E-12, avg # of iterations = 8.5
total cpu time spent up to now is 1.8 secs
total energy = -15.88697417 Ry
estimated scf accuracy < 0.00000009 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13672 MiB available memory on the node where the printing process lives
------------------
ethr = 1.11E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -15.88697418 Ry
estimated scf accuracy < 3.7E-09 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13672 MiB available memory on the node where the printing process lives
------------------
ethr = 4.66E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9907 1.2420 4.4560 4.4560
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8325 -1.5195 1.6506 2.9198
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4560
! total energy = -15.88697418 Ry
estimated scf accuracy < 5.5E-11 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88697464 Ry
Harris-Foulkes estimate = -15.88697464 Ry
est. exchange err (dexx) = 0.00000046 Ry
- averaged Fock potential = 2.17511870 Ry
+ Fock energy (ACE) = -1.08760540 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.0 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13474 MiB available memory on the node where the printing process lives
------------------
ethr = 4.66E-11, avg # of iterations = 4.5
total cpu time spent up to now is 2.1 secs
total energy = -15.88697479 Ry
estimated scf accuracy < 8.2E-09 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13474 MiB available memory on the node where the printing process lives
------------------
ethr = 1.03E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -15.88697479 Ry
estimated scf accuracy < 2.7E-10 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13474 MiB available memory on the node where the printing process lives
------------------
ethr = 3.33E-12, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9905 1.2422 4.4556 4.4556
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8323 -1.5196 1.6509 2.9196
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4556
! total energy = -15.88697479 Ry
estimated scf accuracy < 5.2E-12 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88697484 Ry
Harris-Foulkes estimate = -15.88697484 Ry
est. exchange err (dexx) = 0.00000005 Ry
- averaged Fock potential = 2.17523643 Ry
+ Fock energy (ACE) = -1.08763108 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.4 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13365 MiB available memory on the node where the printing process lives
------------------
ethr = 3.33E-12, avg # of iterations = 5.0
total cpu time spent up to now is 2.4 secs
total energy = -15.88697486 Ry
estimated scf accuracy < 8.3E-10 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13365 MiB available memory on the node where the printing process lives
------------------
ethr = 1.03E-11, avg # of iterations = 1.5
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9905 1.2423 4.4555 4.4555
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8323 -1.5196 1.6510 2.9195
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4555
! total energy = -15.88697486 Ry
estimated scf accuracy < 2.2E-11 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88697487 Ry
Harris-Foulkes estimate = -15.88697487 Ry
est. exchange err (dexx) = 6.2E-09 Ry
- averaged Fock potential = 2.17527013 Ry
+ Fock energy (ACE) = -1.08763906 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.7 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 1.03E-11, avg # of iterations = 3.5
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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13142 MiB available memory on the node where the printing process lives
------------------
ethr = 8.79E-13, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9905 1.2423 4.4554 4.4554
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8322 -1.5197 1.6511 2.9195
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4554
! total energy = -15.88697487 Ry
estimated scf accuracy < 7.4E-11 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
total energy = -15.88697487 Ry
Harris-Foulkes estimate = -15.88697487 Ry
est. exchange err (dexx) = 7.5E-10 Ry
- averaged Fock potential = 2.17528082 Ry
+ Fock energy (ACE) = -1.08764177 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 3.1 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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13083 MiB available memory on the node where the printing process lives
------------------
ethr = 8.79E-13, avg # of iterations = 3.5
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
75 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
13039 MiB available memory on the node where the printing process lives
------------------
ethr = 2.84E-14, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k =-0.2500 0.2500 0.2500 ( 1227 PWs) bands (ev):
-6.9905 1.2423 4.4554 4.4554
occupation numbers
1.0000 1.0000 1.0000 1.0000
k = 0.2500-0.2500 0.7500 ( 1217 PWs) bands (ev):
-4.8322 -1.5197 1.6511 2.9195
occupation numbers
1.0000 1.0000 1.0000 1.0000
highest occupied level (ev): 4.4554
! total energy = -15.88697487 Ry
estimated scf accuracy < 2.4E-12 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
ACE projected onto 4 (nbndproj) and applied to 4 (nbnd) bands
!! total energy = -15.88697487 Ry
Harris-Foulkes estimate = -15.88697487 Ry
est. exchange err (dexx) = 8.8E-11 Ry
- averaged Fock potential = 2.17528403 Ry
+ Fock energy (ACE) = -1.08764226 Ry
EXX self-consistency reached
Writing all to output data dir ./pwscf.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 1.17s CPU 1.21s WALL ( 8 calls)
Called by init_run:
aceinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 2 calls)
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 0.36s CPU 0.37s WALL ( 30 calls)
sum_band : 0.27s CPU 0.27s WALL ( 30 calls)
v_of_rho : 0.48s CPU 0.51s WALL ( 29 calls)
v_h : 0.01s CPU 0.01s WALL ( 29 calls)
v_xc : 0.47s CPU 0.51s WALL ( 29 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 30 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 122 calls)
init_us_2:cp : 0.02s CPU 0.03s WALL ( 122 calls)
cegterg : 0.34s CPU 0.34s WALL ( 60 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 30 calls)
sum_band:loo : 0.05s CPU 0.05s WALL ( 30 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 60 calls)
sum_band:ini : 0.01s CPU 0.01s WALL ( 60 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 236 calls)
cegterg:over : 0.01s CPU 0.01s WALL ( 196 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 196 calls)
cegterg:last : 0.01s CPU 0.01s WALL ( 188 calls)
h_psi : 0.30s CPU 0.31s WALL ( 258 calls)
g_psi : 0.00s CPU 0.00s WALL ( 196 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 258 calls)
vloc_psi : 0.28s CPU 0.28s WALL ( 258 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 258 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 522 calls)
fft : 0.04s CPU 0.04s WALL ( 283 calls)
ffts : 0.00s CPU 0.00s WALL ( 30 calls)
fftw : 0.25s CPU 0.25s WALL ( 2094 calls)
fftc : 0.53s CPU 0.54s WALL ( 4096 calls)
fftcw : 0.03s CPU 0.03s WALL ( 192 calls)
Parallel routines
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.43s CPU 0.48s WALL ( 8 calls)
vexx : 1.45s CPU 1.53s WALL ( 16 calls)
matcalc : 0.00s CPU 0.01s WALL ( 264 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 16 calls)
vexxace : 0.01s CPU 0.01s WALL ( 218 calls)
aceinit : 1.46s CPU 1.53s WALL ( 16 calls)
PWSCF : 3.15s CPU 3.33s WALL
This run was terminated on: 15:41:38 10Jan2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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