mirror of https://gitlab.com/QEF/q-e.git
2003 lines
67 KiB
Plaintext
2003 lines
67 KiB
Plaintext
|
|
Program PWSCF v.6.4.1 starts on 24Nov2019 at 16: 7:35
|
|
|
|
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);
|
|
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
|
|
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) = 3
|
|
file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
|
|
|
|
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 295 151 55 3287 1139 259
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.4800 a.u.
|
|
unit-cell volume = 68.0244 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 200.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= PBESOL
|
|
( 1 4 10 8 0 0 0)
|
|
|
|
celldm(1)= 6.480000 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 Ni read from file:
|
|
../../pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.500
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 2) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 3) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 4) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 6) = ( -1 0 1 )
|
|
( 0 -1 1 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 7 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s( 7) = ( 0 1 0 )
|
|
( 0 1 -1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 8 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 8) = ( 1 0 -1 )
|
|
( 1 0 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s( 9) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 )
|
|
( 1 -1 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 11 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 0 1 -1 )
|
|
( -1 1 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 12 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 1 )
|
|
( 0 0 1 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(13) = ( -1 1 0 )
|
|
( 0 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(14) = ( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(15) = ( 0 0 1 )
|
|
( -1 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(16) = ( 1 -1 0 )
|
|
( 1 0 -1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(17) = ( -1 0 1 )
|
|
( -1 1 0 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 18 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(18) = ( 0 1 0 )
|
|
( 0 0 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 19 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(19) = ( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 20 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(20) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 21 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(21) = ( 0 0 -1 )
|
|
( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 22 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(22) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 23 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(23) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 24 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(24) = ( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 25 inversion
|
|
|
|
cryst. s(25) = ( -1 0 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(26) = ( 0 -1 1 )
|
|
( -1 0 1 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(27) = ( 1 0 0 )
|
|
( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(28) = ( 0 1 -1 )
|
|
( 0 1 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s(29) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s(30) = ( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(31) = ( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(32) = ( -1 0 1 )
|
|
( -1 0 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(33) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s(34) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(35) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 )
|
|
( 0 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 )
|
|
( 0 -1 1 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 )
|
|
( 0 1 -1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
|
|
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
|
|
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.3750000
|
|
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1875000
|
|
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0468750
|
|
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0937500
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500
|
|
k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
|
|
k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.1875000
|
|
k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
|
|
k( 8) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Smooth grid: 1139 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Dynamical RAM for wfc: 0.02 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.34 MB
|
|
|
|
Dynamical RAM for U proj.: 0.01 MB
|
|
|
|
Dynamical RAM for U proj. (w. buff.): 0.19 MB
|
|
|
|
Dynamical RAM for str. fact: 0.05 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.04 MB
|
|
|
|
Dynamical RAM for qrad: 1.17 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.93 MB
|
|
|
|
Dynamical RAM for rhoin: 0.31 MB
|
|
|
|
Dynamical RAM for rho*nmix: 1.60 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.20 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.06 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.08 MB
|
|
|
|
Dynamical RAM for hpsi: 0.08 MB
|
|
|
|
Dynamical RAM for spsi: 0.08 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.04 MB
|
|
|
|
Dynamical RAM for addusdens: 9.43 MB
|
|
|
|
Estimated static dynamical RAM per process > 5.56 MB
|
|
|
|
Estimated max dynamical RAM per process > 14.99 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.99977, renormalised to 10.00000
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 5.00000 3.00000 8.00000
|
|
spin 1
|
|
eigenvalues:
|
|
1.000 1.000 1.000 1.000 1.000
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
spin 2
|
|
eigenvalues:
|
|
0.600 0.600 0.600 0.600 0.600
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.600 0.000 0.000 0.000 0.000
|
|
0.000 0.600 0.000 0.000 0.000
|
|
0.000 0.000 0.600 0.000 0.000
|
|
0.000 0.000 0.000 0.600 0.000
|
|
0.000 0.000 0.000 0.000 0.600
|
|
atomic mag. moment = 2.000000
|
|
N of occupied +U levels = 8.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 9 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 3.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87863 3.40483 8.28345
|
|
spin 1
|
|
eigenvalues:
|
|
0.971 0.971 0.971 0.983 0.983
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.091 0.909
|
|
0.128 0.171 0.702 0.000 0.000
|
|
0.292 0.410 0.298 0.000 0.000
|
|
0.000 0.000 0.000 0.909 0.091
|
|
0.581 0.419 0.000 0.000 0.000
|
|
occupations:
|
|
0.983 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.971 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.971 0.000 0.000
|
|
0.000 0.000 0.000 0.983 -0.000
|
|
0.000 0.000 0.000 -0.000 0.971
|
|
spin 2
|
|
eigenvalues:
|
|
0.678 0.678 0.678 0.686 0.686
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.016 0.984
|
|
0.129 0.152 0.719 0.000 0.000
|
|
0.317 0.402 0.281 0.000 0.000
|
|
0.000 0.000 0.000 0.984 0.016
|
|
0.553 0.447 0.000 0.000 0.000
|
|
occupations:
|
|
0.686 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.678 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.678 0.000 0.000
|
|
0.000 0.000 0.000 0.686 -0.000
|
|
0.000 0.000 0.000 -0.000 0.678
|
|
atomic mag. moment = 1.473796
|
|
N of occupied +U levels = 8.283454
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.03952806 Ry
|
|
Harris-Foulkes estimate = -99.94667735 Ry
|
|
estimated scf accuracy < 0.27259869 Ry
|
|
|
|
total magnetization = 1.71 Bohr mag/cell
|
|
absolute magnetization = 1.71 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.73E-03, avg # of iterations = 1.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.80853 4.18696 8.99549
|
|
spin 1
|
|
eigenvalues:
|
|
0.957 0.957 0.957 0.968 0.968
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.070 0.930
|
|
0.123 0.100 0.776 0.000 0.000
|
|
0.319 0.461 0.220 0.000 0.000
|
|
0.000 0.000 0.000 0.930 0.070
|
|
0.558 0.439 0.004 0.000 0.000
|
|
occupations:
|
|
0.968 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.957 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.957 0.000 0.000
|
|
0.000 0.000 0.000 0.968 -0.000
|
|
0.000 0.000 0.000 -0.000 0.957
|
|
spin 2
|
|
eigenvalues:
|
|
0.805 0.805 0.805 0.886 0.886
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.128 0.872
|
|
0.129 0.279 0.593 0.000 0.000
|
|
0.261 0.336 0.403 0.000 0.000
|
|
0.000 0.000 0.000 0.872 0.128
|
|
0.611 0.385 0.004 0.000 0.000
|
|
occupations:
|
|
0.886 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.805 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.805 0.000 0.000
|
|
0.000 0.000 0.000 0.886 -0.000
|
|
0.000 0.000 0.000 -0.000 0.805
|
|
atomic mag. moment = 0.621566
|
|
N of occupied +U levels = 8.995488
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -100.08301718 Ry
|
|
Harris-Foulkes estimate = -100.17599383 Ry
|
|
estimated scf accuracy < 0.40323255 Ry
|
|
|
|
total magnetization = 0.59 Bohr mag/cell
|
|
absolute magnetization = 0.69 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.73E-03, avg # of iterations = 1.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.70658 3.88409 8.59068
|
|
spin 1
|
|
eigenvalues:
|
|
0.934 0.934 0.934 0.953 0.953
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.121 0.879
|
|
0.138 0.140 0.722 0.000 0.000
|
|
0.335 0.387 0.278 0.000 0.000
|
|
0.000 0.000 0.000 0.879 0.121
|
|
0.526 0.473 0.000 0.000 0.000
|
|
occupations:
|
|
0.953 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.934 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.934 0.000 0.000
|
|
0.000 0.000 0.000 0.953 -0.000
|
|
0.000 0.000 0.000 -0.000 0.934
|
|
spin 2
|
|
eigenvalues:
|
|
0.739 0.739 0.739 0.833 0.833
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.245 0.755
|
|
0.136 0.155 0.709 0.000 0.000
|
|
0.323 0.387 0.291 0.000 0.000
|
|
0.000 0.000 0.000 0.755 0.245
|
|
0.542 0.458 0.000 0.000 0.000
|
|
occupations:
|
|
0.833 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.739 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.739 0.000 0.000
|
|
0.000 0.000 0.000 0.833 -0.000
|
|
0.000 0.000 0.000 -0.000 0.739
|
|
atomic mag. moment = 0.822491
|
|
N of occupied +U levels = 8.590679
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -100.16010766 Ry
|
|
Harris-Foulkes estimate = -100.14200118 Ry
|
|
estimated scf accuracy < 0.04571928 Ry
|
|
|
|
total magnetization = 0.78 Bohr mag/cell
|
|
absolute magnetization = 0.88 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-04, avg # of iterations = 1.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.62366 3.98463 8.60829
|
|
spin 1
|
|
eigenvalues:
|
|
0.913 0.913 0.913 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.085 0.915
|
|
0.136 0.327 0.537 0.000 0.000
|
|
0.267 0.280 0.453 0.000 0.000
|
|
0.000 0.000 0.000 0.915 0.085
|
|
0.597 0.393 0.010 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.913 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.913 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.913
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.857 0.857
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.068 0.932
|
|
0.157 0.178 0.665 0.000 0.000
|
|
0.331 0.335 0.335 0.000 0.000
|
|
0.000 0.000 0.000 0.932 0.068
|
|
0.512 0.488 0.000 0.000 0.000
|
|
occupations:
|
|
0.857 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.857 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.639033
|
|
N of occupied +U levels = 8.608293
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -100.17069415 Ry
|
|
Harris-Foulkes estimate = -100.16906841 Ry
|
|
estimated scf accuracy < 0.00835806 Ry
|
|
|
|
total magnetization = 0.59 Bohr mag/cell
|
|
absolute magnetization = 0.67 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.36E-05, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.68293 3.95676 8.63969
|
|
spin 1
|
|
eigenvalues:
|
|
0.931 0.931 0.931 0.944 0.944
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.078 0.922
|
|
0.137 0.175 0.688 0.000 0.000
|
|
0.302 0.386 0.312 0.000 0.000
|
|
0.000 0.000 0.000 0.922 0.078
|
|
0.561 0.439 0.000 0.000 0.000
|
|
occupations:
|
|
0.944 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.931 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.931 0.000 0.000
|
|
0.000 0.000 0.000 0.944 -0.000
|
|
0.000 0.000 0.000 -0.000 0.931
|
|
spin 2
|
|
eigenvalues:
|
|
0.752 0.752 0.752 0.850 0.850
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.118 0.882
|
|
0.124 0.204 0.672 0.000 0.000
|
|
0.267 0.405 0.328 0.000 0.000
|
|
0.000 0.000 0.000 0.882 0.118
|
|
0.609 0.391 0.000 0.000 0.000
|
|
occupations:
|
|
0.850 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.752 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.752 0.000 0.000
|
|
0.000 0.000 0.000 0.850 -0.000
|
|
0.000 0.000 0.000 -0.000 0.752
|
|
atomic mag. moment = 0.726168
|
|
N of occupied +U levels = 8.639693
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -100.17226278 Ry
|
|
Harris-Foulkes estimate = -100.17209678 Ry
|
|
estimated scf accuracy < 0.00072370 Ry
|
|
|
|
total magnetization = 0.67 Bohr mag/cell
|
|
absolute magnetization = 0.76 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.24E-06, avg # of iterations = 2.3
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66425 3.98434 8.64860
|
|
spin 1
|
|
eigenvalues:
|
|
0.927 0.927 0.927 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.253 0.747
|
|
0.131 0.153 0.716 0.000 0.000
|
|
0.313 0.403 0.284 0.000 0.000
|
|
0.000 0.000 0.000 0.747 0.253
|
|
0.556 0.444 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.927 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.927 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.927
|
|
spin 2
|
|
eigenvalues:
|
|
0.758 0.758 0.758 0.856 0.856
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.072 0.928
|
|
0.135 0.144 0.721 0.000 0.000
|
|
0.331 0.390 0.279 0.000 0.000
|
|
0.000 0.000 0.000 0.928 0.072
|
|
0.534 0.466 0.000 0.000 0.000
|
|
occupations:
|
|
0.856 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.758 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.758 0.000 0.000
|
|
0.000 0.000 0.000 0.856 -0.000
|
|
0.000 0.000 0.000 -0.000 0.758
|
|
atomic mag. moment = 0.679911
|
|
N of occupied +U levels = 8.648599
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -100.17222508 Ry
|
|
Harris-Foulkes estimate = -100.17222103 Ry
|
|
estimated scf accuracy < 0.00007710 Ry
|
|
|
|
total magnetization = 0.63 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.71E-07, avg # of iterations = 1.6
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.68030 3.96848 8.64879
|
|
spin 1
|
|
eigenvalues:
|
|
0.931 0.931 0.931 0.944 0.944
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.053 0.947
|
|
0.126 0.154 0.720 0.000 0.000
|
|
0.305 0.415 0.280 0.000 0.000
|
|
0.000 0.000 0.000 0.947 0.053
|
|
0.568 0.431 0.000 0.000 0.000
|
|
occupations:
|
|
0.944 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.931 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.931 0.000 0.000
|
|
0.000 0.000 0.000 0.944 -0.000
|
|
0.000 0.000 0.000 -0.000 0.931
|
|
spin 2
|
|
eigenvalues:
|
|
0.754 0.754 0.754 0.853 0.853
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.045 0.955
|
|
0.153 0.410 0.438 0.000 0.000
|
|
0.296 0.176 0.528 0.000 0.000
|
|
0.000 0.000 0.000 0.955 0.045
|
|
0.551 0.415 0.034 0.000 0.000
|
|
occupations:
|
|
0.853 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.754 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.754 0.000 0.000
|
|
0.000 0.000 0.000 0.853 -0.000
|
|
0.000 0.000 0.000 -0.000 0.754
|
|
atomic mag. moment = 0.711816
|
|
N of occupied +U levels = 8.648786
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -100.17227016 Ry
|
|
Harris-Foulkes estimate = -100.17219463 Ry
|
|
estimated scf accuracy < 0.00017847 Ry
|
|
|
|
total magnetization = 0.66 Bohr mag/cell
|
|
absolute magnetization = 0.74 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.71E-07, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66799 3.98176 8.64974
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.009 0.991
|
|
0.131 0.197 0.672 0.000 0.000
|
|
0.277 0.395 0.328 0.000 0.000
|
|
0.000 0.000 0.000 0.991 0.009
|
|
0.592 0.408 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.090 0.910
|
|
0.123 0.189 0.688 0.000 0.000
|
|
0.275 0.413 0.312 0.000 0.000
|
|
0.000 0.000 0.000 0.910 0.090
|
|
0.602 0.398 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.686229
|
|
N of occupied +U levels = 8.649744
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -100.17224423 Ry
|
|
Harris-Foulkes estimate = -100.17224375 Ry
|
|
estimated scf accuracy < 0.00000875 Ry
|
|
|
|
total magnetization = 0.63 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.75E-08, avg # of iterations = 1.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66811 3.98136 8.64947
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.085 0.915
|
|
0.128 0.162 0.709 0.000 0.000
|
|
0.301 0.408 0.291 0.000 0.000
|
|
0.000 0.000 0.000 0.915 0.085
|
|
0.571 0.429 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.089 0.911
|
|
0.149 0.264 0.588 0.000 0.000
|
|
0.291 0.301 0.408 0.000 0.000
|
|
0.000 0.000 0.000 0.911 0.089
|
|
0.560 0.436 0.004 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.686745
|
|
N of occupied +U levels = 8.649469
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -100.17224591 Ry
|
|
Harris-Foulkes estimate = -100.17224439 Ry
|
|
estimated scf accuracy < 0.00000563 Ry
|
|
|
|
total magnetization = 0.63 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.63E-08, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66896 3.98030 8.64926
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.062 0.938
|
|
0.132 0.151 0.717 0.000 0.000
|
|
0.316 0.401 0.283 0.000 0.000
|
|
0.000 0.000 0.000 0.938 0.062
|
|
0.552 0.448 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.112 0.888
|
|
0.138 0.334 0.528 0.000 0.000
|
|
0.262 0.276 0.462 0.000 0.000
|
|
0.000 0.000 0.000 0.888 0.112
|
|
0.600 0.390 0.010 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.688652
|
|
N of occupied +U levels = 8.649258
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -100.17224602 Ry
|
|
Harris-Foulkes estimate = -100.17224577 Ry
|
|
estimated scf accuracy < 0.00000085 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.50E-09, avg # of iterations = 1.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66937 3.97971 8.64908
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.070 0.930
|
|
0.133 0.179 0.688 0.000 0.000
|
|
0.293 0.394 0.312 0.000 0.000
|
|
0.000 0.000 0.000 0.930 0.070
|
|
0.573 0.427 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.072 0.928
|
|
0.146 0.195 0.659 0.000 0.000
|
|
0.301 0.358 0.341 0.000 0.000
|
|
0.000 0.000 0.000 0.928 0.072
|
|
0.553 0.447 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689668
|
|
N of occupied +U levels = 8.649080
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224600 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-10, avg # of iterations = 2.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66943 3.97962 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.139 0.861
|
|
0.150 0.147 0.703 0.000 0.000
|
|
0.345 0.358 0.297 0.000 0.000
|
|
0.000 0.000 0.000 0.861 0.139
|
|
0.505 0.495 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.059 0.941
|
|
0.132 0.056 0.812 0.000 0.000
|
|
0.379 0.442 0.179 0.000 0.000
|
|
0.000 0.000 0.000 0.941 0.059
|
|
0.489 0.502 0.009 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689810
|
|
N of occupied +U levels = 8.649060
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.85E-12, avg # of iterations = 2.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66944 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.070 0.930
|
|
0.137 0.166 0.696 0.000 0.000
|
|
0.310 0.387 0.304 0.000 0.000
|
|
0.000 0.000 0.000 0.930 0.070
|
|
0.553 0.447 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.087 0.913
|
|
0.143 0.194 0.664 0.000 0.000
|
|
0.300 0.364 0.336 0.000 0.000
|
|
0.000 0.000 0.000 0.913 0.087
|
|
0.558 0.442 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689830
|
|
N of occupied +U levels = 8.649058
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 8.2E-11 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.17E-13, avg # of iterations = 1.4
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66945 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.062 0.938
|
|
0.123 0.165 0.712 0.000 0.000
|
|
0.290 0.422 0.288 0.000 0.000
|
|
0.000 0.000 0.000 0.938 0.062
|
|
0.587 0.413 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.051 0.949
|
|
0.142 0.573 0.285 0.000 0.000
|
|
0.284 0.087 0.630 0.000 0.000
|
|
0.000 0.000 0.000 0.949 0.051
|
|
0.574 0.341 0.085 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689834
|
|
N of occupied +U levels = 8.649061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 8.8E-12 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.1
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66945 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.148 0.852
|
|
0.121 0.155 0.725 0.000 0.000
|
|
0.296 0.429 0.275 0.000 0.000
|
|
0.000 0.000 0.000 0.852 0.148
|
|
0.584 0.416 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.109 0.891
|
|
0.157 0.130 0.714 0.000 0.000
|
|
0.366 0.348 0.286 0.000 0.000
|
|
0.000 0.000 0.000 0.891 0.109
|
|
0.478 0.522 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689837
|
|
N of occupied +U levels = 8.649061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 4.2E-13 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66945 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.134 0.866
|
|
0.145 0.162 0.692 0.000 0.000
|
|
0.325 0.368 0.308 0.000 0.000
|
|
0.000 0.000 0.000 0.866 0.134
|
|
0.530 0.470 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.120 0.880
|
|
0.143 0.161 0.696 0.000 0.000
|
|
0.328 0.368 0.304 0.000 0.000
|
|
0.000 0.000 0.000 0.880 0.120
|
|
0.529 0.471 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689838
|
|
N of occupied +U levels = 8.649061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 6.9E-13 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66945 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.069 0.931
|
|
0.134 0.177 0.688 0.000 0.000
|
|
0.296 0.392 0.312 0.000 0.000
|
|
0.000 0.000 0.000 0.931 0.069
|
|
0.569 0.431 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.041 0.959
|
|
0.122 0.163 0.715 0.000 0.000
|
|
0.295 0.420 0.285 0.000 0.000
|
|
0.000 0.000 0.000 0.959 0.041
|
|
0.583 0.417 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689839
|
|
N of occupied +U levels = 8.649061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 2.2E-14 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.66945 3.97961 8.64906
|
|
spin 1
|
|
eigenvalues:
|
|
0.928 0.928 0.928 0.942 0.942
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.102 0.898
|
|
0.124 0.167 0.709 0.000 0.000
|
|
0.290 0.419 0.291 0.000 0.000
|
|
0.000 0.000 0.000 0.898 0.102
|
|
0.586 0.414 0.000 0.000 0.000
|
|
occupations:
|
|
0.942 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.928 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.928 0.000 0.000
|
|
0.000 0.000 0.000 0.942 -0.000
|
|
0.000 0.000 0.000 -0.000 0.928
|
|
spin 2
|
|
eigenvalues:
|
|
0.757 0.757 0.757 0.855 0.855
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.090 0.910
|
|
0.126 0.202 0.672 0.000 0.000
|
|
0.269 0.403 0.328 0.000 0.000
|
|
0.000 0.000 0.000 0.910 0.090
|
|
0.605 0.395 0.000 0.000 0.000
|
|
occupations:
|
|
0.855 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.757 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.757 0.000 0.000
|
|
0.000 0.000 0.000 0.855 -0.000
|
|
0.000 0.000 0.000 -0.000 0.757
|
|
atomic mag. moment = 0.689839
|
|
N of occupied +U levels = 8.649061
|
|
--- exit write_ns ---
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0000
|
|
-------
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 8.6668 magn: 0.6736 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.1831 12.0838 12.0838 12.0838 13.5103 13.5103 39.7128 43.8594
|
|
43.8594
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
7.5132 11.6899 12.2444 12.2444 13.4018 13.4018 30.1246 39.7926
|
|
41.6097
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
9.4820 12.0028 12.0028 14.2818 14.2818 14.3050 21.2187 38.0422
|
|
40.8595
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0261 1.0261 1.0323 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 149 PWs) bands (ev):
|
|
|
|
8.1838 10.9735 12.6386 13.0137 13.0137 13.7153 35.1395 35.1395
|
|
35.9437
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 143 PWs) bands (ev):
|
|
|
|
10.2120 10.8972 12.1152 13.0627 14.2505 17.2066 23.8654 30.2974
|
|
33.9956
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0190 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 144 PWs) bands (ev):
|
|
|
|
10.1496 11.3538 11.6430 12.8035 13.2847 15.9226 27.0875 28.5413
|
|
39.0535
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
|
|
|
9.5217 10.0474 14.1105 14.3134 14.3134 17.2420 24.7376 30.3692
|
|
30.3692
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0032 1.0348 1.0348 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.5268 11.3388 11.3388 13.2492 14.4124 22.9950 22.9950 25.4454
|
|
26.7714
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0676 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 137 PWs) bands (ev):
|
|
|
|
5.1721 12.7743 12.7743 12.7743 14.1522 14.1522 39.6046 43.8692
|
|
43.8692
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0057 1.0057 0.0000 0.0000
|
|
0.0000
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 150 PWs) bands (ev):
|
|
|
|
7.5329 12.2808 12.9149 12.9149 14.0808 14.0808 30.2797 39.7056
|
|
41.7154
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0020 1.0020 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 138 PWs) bands (ev):
|
|
|
|
9.8819 12.6287 12.6287 14.2712 15.0193 15.0193 21.6251 37.9347
|
|
40.9606
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0235 0.1307 0.1307 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 149 PWs) bands (ev):
|
|
|
|
8.2161 11.5983 13.1756 13.7376 13.7376 14.3782 35.2337 35.2337
|
|
35.9778
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0561 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 143 PWs) bands (ev):
|
|
|
|
10.6204 11.3753 12.6669 13.7166 15.0005 17.5818 24.0790 30.4357
|
|
34.0776
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.1560 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 144 PWs) bands (ev):
|
|
|
|
10.3480 11.9345 12.1869 13.4157 14.0296 16.4829 27.2902 28.6791
|
|
39.1635
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0009 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
|
|
|
9.9068 10.6160 14.7892 15.1086 15.1086 17.2313 25.0245 30.3993
|
|
30.3993
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 0.6416 0.0498 0.0498 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 144 PWs) bands (ev):
|
|
|
|
10.9478 11.8993 11.8993 13.8684 15.2052 23.1853 23.1853 25.6557
|
|
26.9295
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0140 0.0000 0.0000 0.0000
|
|
0.0000
|
|
|
|
the Fermi energy is 14.8785 ev
|
|
|
|
! total energy = -100.17224601 Ry
|
|
Harris-Foulkes estimate = -100.17224601 Ry
|
|
estimated scf accuracy < 4.0E-16 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -7.35496555 Ry
|
|
hartree contribution = 19.17294041 Ry
|
|
xc contribution = -41.23616325 Ry
|
|
ewald contribution = -70.75404439 Ry
|
|
Hubbard energy = 0.00000000 Ry
|
|
smearing contrib. (-TS) = -0.00001323 Ry
|
|
|
|
total magnetization = 0.64 Bohr mag/cell
|
|
absolute magnetization = 0.72 Bohr mag/cell
|
|
|
|
convergence has been achieved in 18 iterations
|
|
|
|
Writing output data file ./Ni.save/
|
|
|
|
init_run : 0.38s CPU 0.39s WALL ( 1 calls)
|
|
electrons : 1.11s CPU 1.15s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 16 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.34s CPU 0.33s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.52s CPU 0.53s WALL ( 18 calls)
|
|
sum_band : 0.28s CPU 0.29s WALL ( 18 calls)
|
|
v_of_rho : 0.24s CPU 0.24s WALL ( 19 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
v_xc : 0.24s CPU 0.24s WALL ( 19 calls)
|
|
newd : 0.07s CPU 0.08s WALL ( 19 calls)
|
|
mix_rho : 0.02s CPU 0.01s WALL ( 18 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.03s WALL ( 608 calls)
|
|
cegterg : 0.43s CPU 0.46s WALL ( 288 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 288 calls)
|
|
addusdens : 0.18s CPU 0.17s WALL ( 18 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.33s CPU 0.35s WALL ( 771 calls)
|
|
s_psi : 0.01s CPU 0.01s WALL ( 787 calls)
|
|
g_psi : 0.01s CPU 0.00s WALL ( 467 calls)
|
|
cdiaghg : 0.08s CPU 0.07s WALL ( 755 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 467 calls)
|
|
cegterg:upda : 0.00s CPU 0.01s WALL ( 467 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 288 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 771 calls)
|
|
vloc_psi : 0.29s CPU 0.33s WALL ( 771 calls)
|
|
add_vuspsi : 0.00s CPU 0.01s WALL ( 771 calls)
|
|
vhpsi : 0.02s CPU 0.01s WALL ( 771 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.01s WALL ( 2134 calls)
|
|
fft : 0.07s CPU 0.04s WALL ( 469 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 74 calls)
|
|
fftw : 0.34s CPU 0.35s WALL ( 13884 calls)
|
|
interpolate : 0.00s CPU 0.01s WALL ( 38 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.00s CPU 0.01s WALL ( 18 calls)
|
|
vhpsi : 0.02s CPU 0.01s WALL ( 771 calls)
|
|
|
|
PWSCF : 1.90s CPU 1.94s WALL
|
|
|
|
|
|
This run was terminated on: 16: 7:37 24Nov2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|