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Program PWSCF v.7.1 starts on 31Aug2022 at 8:55:12
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 4 processors
MPI processes distributed on 1 nodes
749 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
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
R & G space division: proc/nbgrp/npool/nimage = 4
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 73 73 22 821 821 152
Max 74 74 23 823 823 153
Sum 295 295 91 3287 3287 609
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2631 a.u.
unit-cell volume = 270.2564 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00 (up: 4.00, down: 4.00)
number of Kohn-Sham states= 20
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 5.0E-13
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.263102 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/nicola/Scrivania/CODES/git/q-e-kcw/pseudo/Si_ONCV_PBE-1.0.upf
MD5 check sum: 2de5a83d12544a9ea852f39b88f19b1f
Pseudo is Norm-conserving, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)
Starting magnetic structure
atomic species magnetization
Si 0.000
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 0.2500000 0.2500000 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.1250000
k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
Dynamical RAM for wfc: 0.03 MB
Dynamical RAM for wfc (w. buffer): 0.53 MB
Dynamical RAM for str. fact: 0.01 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.02 MB
Dynamical RAM for qrad: 0.21 MB
Dynamical RAM for rho,v,vnew: 0.23 MB
Dynamical RAM for rhoin: 0.08 MB
Dynamical RAM for rho*nmix: 0.40 MB
Dynamical RAM for G-vectors: 0.05 MB
Dynamical RAM for h,s,v(r/c): 0.07 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.06 MB
Dynamical RAM for hpsi: 0.06 MB
Dynamical RAM for wfcinit/wfcrot: 0.07 MB
Estimated static dynamical RAM per process > 1.32 MB
Estimated max dynamical RAM per process > 1.92 MB
Estimated total dynamical RAM > 7.70 MB
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.8332 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 7.9075, renormalised to 8.0000
Starting wfcs are random
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
33 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
717 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 7.9
total cpu time spent up to now is 0.4 secs
total energy = -15.56589063 Ry
estimated scf accuracy < 0.10448285 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
34 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
713 MiB available memory on the node where the printing process lives
------------------
ethr = 1.31E-03, avg # of iterations = 1.6
total cpu time spent up to now is 0.5 secs
total energy = -15.57116648 Ry
estimated scf accuracy < 0.00369852 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
713 MiB available memory on the node where the printing process lives
------------------
ethr = 4.62E-05, avg # of iterations = 3.1
total cpu time spent up to now is 0.6 secs
total energy = -15.57136627 Ry
estimated scf accuracy < 0.00007607 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
713 MiB available memory on the node where the printing process lives
------------------
ethr = 9.51E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.7 secs
total energy = -15.57137568 Ry
estimated scf accuracy < 0.00000033 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
713 MiB available memory on the node where the printing process lives
------------------
ethr = 4.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -15.57137595 Ry
estimated scf accuracy < 5.4E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
713 MiB available memory on the node where the printing process lives
------------------
ethr = 6.73E-11, avg # of iterations = 2.1
total cpu time spent up to now is 0.9 secs
total energy = -15.57137595 Ry
estimated scf accuracy < 6.0E-11 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 7 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
712 MiB available memory on the node where the printing process lives
------------------
ethr = 7.53E-13, avg # of iterations = 2.2
total cpu time spent up to now is 1.0 secs
total energy = -15.57137595 Ry
estimated scf accuracy < 9.6E-13 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 8 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
35 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
712 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-13, avg # of iterations = 1.1
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.179) charge= 1.8705 magn= 0.0000
atom 2 (R=0.179) charge= 1.8705 magn= 0.0000
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
14.1923 14.1923 14.4675 17.6508 17.6508 17.6508 21.9360 29.9773
29.9773 29.9773 31.0467 31.0467
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5341
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5341
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5341
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
-5.4905 6.5463 6.5463 6.5463 8.9866 8.9866 8.9866 9.8775
14.1923 14.1923 14.4675 17.6508 17.6508 17.6508 21.9360 29.9773
29.9773 29.9773 31.0467 31.0467
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5342
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5341
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.3252 -1.3252 3.6152 3.6152 7.1423 7.1423 16.6030 16.6030
17.6221 17.6221 19.0492 19.0492 19.5900 19.5900 25.5341 25.5341
26.2118 26.2118 26.6215 26.6215
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.1401 -0.5116 5.3079 5.3079 8.0305 9.7641 9.7641 14.1717
17.1033 17.1033 17.8212 17.8212 17.9310 19.5166 26.1583 26.4774
28.2323 28.2323 28.4606 28.4606
occupation numbers
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
highest occupied, lowest unoccupied level (ev): 6.5463 7.1423
! total energy = -15.57137595 Ry
estimated scf accuracy < 1.4E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.84867180 Ry
hartree contribution = 1.26750578 Ry
xc contribution = -4.89170172 Ry
ewald contribution = -16.79585180 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 8 iterations
Writing all to output data dir /home/nicola/Scrivania/CODES/git/q-e-kcw/tempdir/Si.save/
init_run : 0.03s CPU 0.08s WALL ( 1 calls)
electrons : 0.92s CPU 1.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.05s WALL ( 1 calls)
wfcinit:wfcr : 0.03s CPU 0.05s WALL ( 16 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.78s CPU 0.87s WALL ( 8 calls)
sum_band : 0.10s CPU 0.12s WALL ( 8 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.03s CPU 0.04s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 272 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 272 calls)
cegterg : 0.77s CPU 0.85s WALL ( 128 calls)
Called by sum_band:
sum_band:wei : 0.00s CPU 0.00s WALL ( 8 calls)
sum_band:loo : 0.10s CPU 0.12s WALL ( 8 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 128 calls)
sum_band:ini : 0.00s CPU 0.00s WALL ( 128 calls)
Called by *egterg:
cdiaghg : 0.18s CPU 0.22s WALL ( 511 calls)
cegterg:over : 0.03s CPU 0.03s WALL ( 383 calls)
cegterg:upda : 0.01s CPU 0.01s WALL ( 383 calls)
cegterg:last : 0.01s CPU 0.02s WALL ( 277 calls)
h_psi : 0.53s CPU 0.59s WALL ( 527 calls)
g_psi : 0.00s CPU 0.00s WALL ( 383 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 527 calls)
vloc_psi : 0.50s CPU 0.56s WALL ( 527 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 527 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 527 calls)
fft : 0.01s CPU 0.01s WALL ( 168 calls)
ffts : 0.00s CPU 0.00s WALL ( 16 calls)
fftw : 0.51s CPU 0.58s WALL ( 16672 calls)
Parallel routines
PWSCF : 0.98s CPU 1.18s WALL
This run was terminated on: 8:55:13 31Aug2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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