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Program PWSCF v.7.0 starts on 7Feb2022 at 15: 9:12
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 8 processors
MPI processes distributed on 1 nodes
32388 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
file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized
file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized
R & G space division: proc/nbgrp/npool/nimage = 8
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 143 143 35 2434 2434 303
Max 144 144 36 2435 2435 305
Sum 1151 1151 287 19477 19477 2437
Using Slab Decomposition
bravais-lattice index = 5
lattice parameter (alat) = 9.6715 a.u.
unit-cell volume = 246.2189 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 48.00 (up: 24.00, down: 24.00)
number of Kohn-Sham states= 24
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 280.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
Hubbard projectors: atomic
Hubbard parameters of DFT+U (Dudarev formulation) in eV:
U(Ni-3d) = 7.6000
U(NiB-3d) = 7.6000
Internal variables: lda_plus_u = T, lda_plus_u_kind = 0
celldm(1)= 9.671550 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.833333 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.288675 -0.166667 0.942809 )
a(2) = ( 0.000000 0.333333 0.942809 )
a(3) = ( -0.288675 -0.166667 0.942809 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.732051 -1.000000 0.353553 )
b(2) = ( 0.000000 2.000000 0.353553 )
b(3) = ( -1.732051 -1.000000 0.353553 )
PseudoPot. # 1 for Ni read from file:
/scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
MD5 check sum: 3fd375d40f68096c892dcf97f555543a
Pseudo is Norm-conserving, Zval = 18.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for Ni read from file:
/scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/Ni_PBE_TM_2pj.UPF
MD5 check sum: 3fd375d40f68096c892dcf97f555543a
Pseudo is Norm-conserving, Zval = 18.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1195 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 3 for O read from file:
/scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/pseudo/O_PBE_TM.UPF
MD5 check sum: 7269e4db10efbd9bf64de7c8e654fab0
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1095 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Ni 18.00 58.69340 Ni( 1.00)
NiB 18.00 58.69340 Ni( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 1.000
NiB -1.000
O 0.000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 NiB tau( 2) = ( 0.0000000 0.6666667 0.4714045 )
3 O tau( 3) = ( 0.2886751 -0.1666667 0.2357023 )
4 O tau( 4) = ( -0.2886751 0.1666667 -0.2357023 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 19477 G-vectors FFT dimensions: ( 54, 54, 54)
Estimated max dynamical RAM per process > 5.50 MB
Estimated total dynamical RAM > 44.03 MB
Generating pointlists ...
new r_m : 0.1684 (alat units) 1.6287 (a.u.) for type 1
new r_m : 0.1684 (alat units) 1.6287 (a.u.) for type 2
new r_m : 0.1684 (alat units) 1.6287 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 44.0000, renormalised to 48.0000
negative rho (up, down): 6.983E-04 6.983E-04
STARTING HUBBARD OCCUPATIONS:
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 5.00000 3.00000 8.00000
Atomic magnetic moment for atom 1 = 2.00000
SPIN 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
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
occupation matrix ns (before diag.):
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 (columns):
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
occupation matrix ns (before diag.):
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
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 3.00000 5.00000 8.00000
Atomic magnetic moment for atom 2 = -2.00000
SPIN 1
eigenvalues:
0.600 0.600 0.600 0.600 0.600
eigenvectors (columns):
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
occupation matrix ns (before diag.):
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
SPIN 2
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors (columns):
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
occupation matrix ns (before diag.):
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
Number of occupied Hubbard levels = 16.0000
Atomic wfc used for Hubbard projectors are NOT orthogonalized
Starting wfcs are 26 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 3.45246 0.31076 3.76322
Atomic magnetic moment for atom 1 = 3.14171
SPIN 1
eigenvalues:
0.644 0.645 0.645 0.759 0.759
eigenvectors (columns):
1.000 -0.000 0.000 0.000 -0.000
0.000 0.048 -0.716 0.456 0.526
0.000 0.716 0.048 0.526 -0.456
-0.000 -0.695 -0.047 0.542 -0.470
-0.000 -0.047 0.695 0.470 0.542
occupation matrix ns (before diag.):
0.644 0.000 0.000 0.000 0.000
0.000 0.700 0.000 -0.000 0.057
0.000 0.000 0.700 0.057 -0.000
0.000 -0.000 0.057 0.704 -0.000
0.000 0.057 -0.000 -0.000 0.704
SPIN 2
eigenvalues:
0.029 0.029 0.047 0.047 0.159
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 1.000
0.059 -0.695 -0.489 -0.523 0.000
0.695 0.059 -0.523 0.489 0.000
-0.714 -0.060 -0.510 0.476 0.000
-0.060 0.714 -0.476 -0.510 0.000
occupation matrix ns (before diag.):
0.159 0.000 0.000 0.000 0.000
0.000 0.038 0.000 -0.000 0.009
0.000 0.000 0.038 0.009 -0.000
0.000 -0.000 0.009 0.038 -0.000
0.000 0.009 -0.000 -0.000 0.038
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 0.31111 3.45204 3.76315
Atomic magnetic moment for atom 2 = -3.14092
SPIN 1
eigenvalues:
0.029 0.029 0.047 0.047 0.160
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 1.000
0.079 -0.693 -0.490 -0.524 0.000
0.693 0.079 -0.524 0.490 0.000
-0.712 -0.082 -0.509 0.476 0.000
-0.082 0.712 -0.476 -0.509 0.000
occupation matrix ns (before diag.):
0.160 0.000 0.000 0.000 0.000
0.000 0.038 0.000 -0.000 0.009
0.000 0.000 0.038 0.009 -0.000
0.000 -0.000 0.009 0.038 -0.000
0.000 0.009 -0.000 -0.000 0.038
SPIN 2
eigenvalues:
0.644 0.645 0.645 0.759 0.759
eigenvectors (columns):
1.000 -0.000 0.000 0.000 -0.000
0.000 0.050 -0.716 0.456 0.526
0.000 0.716 0.050 0.526 -0.456
-0.000 -0.694 -0.048 0.543 -0.470
-0.000 -0.048 0.694 0.470 0.543
occupation matrix ns (before diag.):
0.644 0.000 0.000 0.000 0.000
0.000 0.700 0.000 -0.000 0.057
0.000 0.000 0.700 0.057 -0.000
0.000 -0.000 0.057 0.704 -0.000
0.000 0.057 -0.000 -0.000 0.704
Number of occupied Hubbard levels = 7.5264
total cpu time spent up to now is 0.4 secs
total energy = -709.63360687 Ry
estimated scf accuracy < 93.72114966 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.93 Bohr mag/cell
iteration # 2 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
total cpu time spent up to now is 0.6 secs
total energy = -722.47408049 Ry
estimated scf accuracy < 12.27812942 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 9.01 Bohr mag/cell
iteration # 3 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -725.24994857 Ry
estimated scf accuracy < 4.08164527 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 8.49 Bohr mag/cell
iteration # 4 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.50E-03, avg # of iterations = 5.0
total cpu time spent up to now is 0.7 secs
total energy = -727.16725208 Ry
estimated scf accuracy < 4.79811095 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 4.69 Bohr mag/cell
iteration # 5 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.50E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -726.74788061 Ry
estimated scf accuracy < 4.37248168 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.64 Bohr mag/cell
iteration # 6 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.50E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -726.83991779 Ry
estimated scf accuracy < 1.29486840 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 4.50 Bohr mag/cell
iteration # 7 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.70E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -726.97583733 Ry
estimated scf accuracy < 0.20154281 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 4.35 Bohr mag/cell
iteration # 8 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.20E-04, avg # of iterations = 5.0
total cpu time spent up to now is 1.1 secs
total energy = -727.04607826 Ry
estimated scf accuracy < 0.12528980 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 4.02 Bohr mag/cell
iteration # 9 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.61E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -727.00598064 Ry
estimated scf accuracy < 0.12325866 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 4.02 Bohr mag/cell
iteration # 10 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.57E-04, avg # of iterations = 5.0
total cpu time spent up to now is 1.2 secs
total energy = -727.00828920 Ry
estimated scf accuracy < 0.09690464 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 4.13 Bohr mag/cell
iteration # 11 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.02E-04, avg # of iterations = 6.0
total cpu time spent up to now is 1.3 secs
total energy = -726.96455562 Ry
estimated scf accuracy < 0.06202912 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.94 Bohr mag/cell
iteration # 12 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 8.0
total cpu time spent up to now is 1.4 secs
total energy = -727.12599744 Ry
estimated scf accuracy < 0.03513651 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 3.73 Bohr mag/cell
iteration # 13 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -727.03583529 Ry
estimated scf accuracy < 0.03862986 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.74 Bohr mag/cell
iteration # 14 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.32E-05, avg # of iterations = 6.0
total cpu time spent up to now is 1.6 secs
total energy = -727.05327584 Ry
estimated scf accuracy < 0.22707170 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.34 Bohr mag/cell
iteration # 15 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 7.32E-05, avg # of iterations = 8.0
total cpu time spent up to now is 1.7 secs
total energy = -727.13160871 Ry
estimated scf accuracy < 0.02127750 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.49 Bohr mag/cell
iteration # 16 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.43E-05, avg # of iterations = 5.0
total cpu time spent up to now is 1.8 secs
total energy = -727.12101981 Ry
estimated scf accuracy < 0.06234526 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.43 Bohr mag/cell
iteration # 17 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.43E-05, avg # of iterations = 5.0
total cpu time spent up to now is 1.9 secs
total energy = -727.02523361 Ry
estimated scf accuracy < 0.01594752 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.48 Bohr mag/cell
iteration # 18 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 7.0
total cpu time spent up to now is 2.1 secs
total energy = -727.22751401 Ry
estimated scf accuracy < 0.22168800 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.40 Bohr mag/cell
iteration # 19 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -727.17985560 Ry
estimated scf accuracy < 0.22671690 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 3.40 Bohr mag/cell
iteration # 20 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 6.0
total cpu time spent up to now is 2.2 secs
total energy = -727.21335808 Ry
estimated scf accuracy < 0.20744946 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 21 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -727.21136447 Ry
estimated scf accuracy < 0.18304536 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 22 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -727.20923359 Ry
estimated scf accuracy < 0.19301585 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 23 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -727.20280528 Ry
estimated scf accuracy < 0.19322514 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 3.12 Bohr mag/cell
iteration # 24 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 5.0
total cpu time spent up to now is 2.6 secs
total energy = -727.20740152 Ry
estimated scf accuracy < 0.22608258 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.97 Bohr mag/cell
iteration # 25 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -727.22037853 Ry
estimated scf accuracy < 0.22196327 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.97 Bohr mag/cell
iteration # 26 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 5.0
total cpu time spent up to now is 2.8 secs
total energy = -727.21501036 Ry
estimated scf accuracy < 0.17370110 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.99 Bohr mag/cell
iteration # 27 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.32E-05, avg # of iterations = 6.0
total cpu time spent up to now is 3.0 secs
total energy = -727.29043641 Ry
estimated scf accuracy < 0.01481712 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.01 Bohr mag/cell
iteration # 28 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.09E-05, avg # of iterations = 1.5
total cpu time spent up to now is 3.1 secs
total energy = -727.29555804 Ry
estimated scf accuracy < 0.01388641 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 29 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 5.0
total cpu time spent up to now is 3.2 secs
total energy = -727.30730809 Ry
estimated scf accuracy < 0.02491636 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.88 Bohr mag/cell
iteration # 30 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 5.0
total cpu time spent up to now is 3.3 secs
total energy = -727.30680087 Ry
estimated scf accuracy < 0.04105873 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.77 Bohr mag/cell
iteration # 31 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 3.0
total cpu time spent up to now is 3.4 secs
total energy = -727.30914544 Ry
estimated scf accuracy < 0.02249188 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.82 Bohr mag/cell
iteration # 32 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
total energy = -727.30826514 Ry
estimated scf accuracy < 0.01829159 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.82 Bohr mag/cell
iteration # 33 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.89E-05, avg # of iterations = 3.5
total cpu time spent up to now is 3.6 secs
total energy = -727.30989238 Ry
estimated scf accuracy < 0.00600383 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.83 Bohr mag/cell
iteration # 34 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 1.5
total cpu time spent up to now is 3.6 secs
total energy = -727.31018495 Ry
estimated scf accuracy < 0.00497019 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.83 Bohr mag/cell
iteration # 35 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 1.5
total cpu time spent up to now is 3.7 secs
total energy = -727.31029613 Ry
estimated scf accuracy < 0.00405026 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.82 Bohr mag/cell
iteration # 36 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.44E-06, avg # of iterations = 5.0
total cpu time spent up to now is 3.8 secs
total energy = -727.31169715 Ry
estimated scf accuracy < 0.00061260 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.78 Bohr mag/cell
iteration # 37 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.28E-06, avg # of iterations = 6.0
total cpu time spent up to now is 4.0 secs
total energy = -727.31258321 Ry
estimated scf accuracy < 0.00012487 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.71 Bohr mag/cell
iteration # 38 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.60E-07, avg # of iterations = 5.0
total cpu time spent up to now is 4.1 secs
total energy = -727.31265397 Ry
estimated scf accuracy < 0.00007950 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
iteration # 39 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -727.31265752 Ry
estimated scf accuracy < 0.00004009 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
iteration # 40 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.35E-08, avg # of iterations = 4.0
total cpu time spent up to now is 4.3 secs
total energy = -727.31266539 Ry
estimated scf accuracy < 0.00000439 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
iteration # 41 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.14E-09, avg # of iterations = 5.0
total cpu time spent up to now is 4.4 secs
total energy = -727.31266254 Ry
estimated scf accuracy < 0.00000397 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
iteration # 42 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.27E-09, avg # of iterations = 6.0
total cpu time spent up to now is 4.5 secs
total energy = -727.31267051 Ry
estimated scf accuracy < 0.00000326 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
iteration # 43 ecut= 70.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.79E-09, avg # of iterations = 5.5
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.168) charge= 15.4309 magn= 1.1895
atom 2 (R=0.168) charge= 15.4313 magn= -1.1900
atom 3 (R=0.168) charge= 5.8139 magn= 0.0003
atom 4 (R=0.168) charge= 5.8139 magn= 0.0003
total cpu time spent up to now is 4.6 secs
End of self-consistent calculation
=================== HUBBARD OCCUPATIONS ===================
------------------------ ATOM 1 ------------------------
Tr[ns( 1)] (up, down, total) = 4.69471 3.56044 8.25515
Atomic magnetic moment for atom 1 = 1.13427
SPIN 1
eigenvalues:
0.907 0.907 0.956 0.956 0.970
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 1.000
-0.849 -0.212 0.135 -0.465 -0.000
-0.212 0.849 0.465 0.135 -0.000
-0.117 0.469 -0.840 -0.244 0.000
-0.469 -0.117 -0.244 0.840 0.000
occupation matrix ns (before diag.):
0.970 0.000 0.000 0.000 0.000
0.000 0.918 0.000 -0.000 -0.021
0.000 0.000 0.918 -0.021 -0.000
0.000 -0.000 -0.021 0.944 -0.000
0.000 -0.021 -0.000 -0.000 0.944
SPIN 2
eigenvalues:
0.346 0.346 0.952 0.952 0.966
eigenvectors (columns):
-0.000 -0.000 -0.000 -0.000 1.000
0.650 -0.458 -0.132 -0.592 -0.000
0.458 0.650 -0.592 0.132 -0.000
0.349 0.495 0.776 -0.173 0.000
0.495 -0.349 0.173 0.776 0.000
occupation matrix ns (before diag.):
0.966 0.000 0.000 0.000 0.000
0.000 0.568 0.000 -0.000 -0.292
0.000 0.000 0.568 -0.292 0.000
0.000 -0.000 -0.292 0.729 -0.000
0.000 -0.292 0.000 -0.000 0.729
------------------------ ATOM 2 ------------------------
Tr[ns( 2)] (up, down, total) = 3.56018 4.69495 8.25513
Atomic magnetic moment for atom 2 = -1.13477
SPIN 1
eigenvalues:
0.345 0.345 0.952 0.952 0.966
eigenvectors (columns):
-0.000 -0.000 -0.000 -0.000 1.000
0.653 -0.455 -0.132 -0.591 -0.000
0.455 0.653 -0.591 0.132 -0.000
0.346 0.497 0.777 -0.174 0.000
0.497 -0.346 0.174 0.777 0.000
occupation matrix ns (before diag.):
0.966 0.000 0.000 0.000 0.000
0.000 0.568 0.000 -0.000 -0.292
0.000 0.000 0.568 -0.292 0.000
0.000 -0.000 -0.292 0.730 -0.000
0.000 -0.292 0.000 -0.000 0.730
SPIN 2
eigenvalues:
0.907 0.907 0.956 0.956 0.970
eigenvectors (columns):
0.000 -0.000 0.000 -0.000 1.000
-0.849 -0.213 0.135 -0.465 -0.000
-0.213 0.849 0.465 0.135 -0.000
-0.118 0.470 -0.840 -0.244 0.000
-0.470 -0.118 -0.244 0.840 0.000
occupation matrix ns (before diag.):
0.970 0.000 0.000 0.000 0.000
0.000 0.918 0.000 -0.000 -0.021
0.000 0.000 0.918 -0.021 -0.000
0.000 -0.000 -0.021 0.944 -0.000
0.000 -0.021 -0.000 -0.000 0.944
Number of occupied Hubbard levels = 16.5103
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev):
-103.0897-101.6606 -62.3460 -62.3460 -62.0865 -60.7940 -60.7940 -60.6776
-4.4815 -2.7578 6.0225 8.9814 8.9814 10.6711 10.7171 10.7171
12.2968 12.2968 13.0786 13.1440 13.1440 13.5586 13.9550 13.9550
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev):
-103.0977-101.6544 -62.3524 -62.3524 -62.0975 -60.7885 -60.7885 -60.6706
-4.4803 -2.7563 6.0224 8.9783 8.9783 10.6698 10.7151 10.7151
12.2966 12.2966 13.0794 13.1460 13.1460 13.5598 13.9525 13.9525
highest occupied level (ev): 13.9550
! total energy = -727.31267243 Ry
estimated scf accuracy < 0.00000096 Ry
The total energy is the sum of the following terms:
one-electron contribution = -387.31397254 Ry
hartree contribution = 216.05245230 Ry
xc contribution = -78.88600240 Ry
ewald contribution = -477.64553572 Ry
Hubbard energy = 0.48038594 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 2.69 Bohr mag/cell
convergence has been achieved in 43 iterations
Writing all to output data dir /scratch/timrov/QE_gitlab/tmp1/q-e/XSpectra/examples/results/tmp/NiO.save/
init_run : 0.16s CPU 0.18s WALL ( 1 calls)
electrons : 3.98s CPU 4.29s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.10s WALL ( 1 calls)
Called by electrons:
c_bands : 2.53s CPU 2.70s WALL ( 43 calls)
sum_band : 0.48s CPU 0.54s WALL ( 43 calls)
v_of_rho : 0.86s CPU 0.94s WALL ( 44 calls)
mix_rho : 0.10s CPU 0.10s WALL ( 43 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 176 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 176 calls)
cegterg : 2.51s CPU 2.67s WALL ( 86 calls)
Called by *egterg:
cdiaghg : 0.22s CPU 0.23s WALL ( 425 calls)
h_psi : 2.18s CPU 2.33s WALL ( 427 calls)
g_psi : 0.01s CPU 0.01s WALL ( 339 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 427 calls)
vloc_psi : 2.12s CPU 2.26s WALL ( 427 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 427 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 427 calls)
General routines
calbec : 0.04s CPU 0.04s WALL ( 942 calls)
fft : 0.26s CPU 0.31s WALL ( 833 calls)
ffts : 0.02s CPU 0.02s WALL ( 86 calls)
fftw : 2.24s CPU 2.41s WALL ( 13614 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 43 calls)
vhpsi : 0.02s CPU 0.02s WALL ( 427 calls)
PWSCF : 4.26s CPU 4.62s WALL
This run was terminated on: 15: 9:17 7Feb2022
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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