mirror of https://gitlab.com/QEF/q-e.git
1197 lines
48 KiB
Plaintext
1197 lines
48 KiB
Plaintext
|
|
Program PWSCF v.5.2.0 (svn rev. 11610M) starts on 20Aug2015 at 16:28:15
|
|
|
|
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);
|
|
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
|
|
Reading input from NiO.scf.in
|
|
|
|
Current dimensions of program PWSCF are:
|
|
Max number of different atomic species (ntypx) = 10
|
|
Max number of k-points (npk) = 40000
|
|
Max angular momentum in pseudopotentials (lmaxx) = 3
|
|
file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 3D renormalized
|
|
file Ni_PBE_TM_2pj.UPF: wavefunction(s) 3S 3P 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 1151 1151 287 19477 19477 2437
|
|
|
|
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
|
|
|
|
|
|
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
|
|
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)
|
|
|
|
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:
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/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:
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/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:
|
|
/Users/calandra/Pw/SVN_9_7_2015/espresso/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
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Ni 2 7.6000 0.0000 0.0000 0.0000
|
|
NiB 2 7.6000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
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= 2
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
|
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
|
|
|
Dense grid: 19477 G-vectors FFT dimensions: ( 54, 54, 54)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.89 Mb ( 2437, 24)
|
|
Atomic Hubbard wavefuncts 0.37 Mb ( 2437, 10)
|
|
NL pseudopotentials 0.37 Mb ( 2437, 10)
|
|
Each V/rho on FFT grid 4.81 Mb ( 157464, 2)
|
|
Each G-vector array 0.15 Mb ( 19477)
|
|
G-vector shells 0.01 Mb ( 1293)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 3.57 Mb ( 2437, 96)
|
|
Each subspace H/S matrix 0.14 Mb ( 96, 96)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 10, 24)
|
|
Arrays for rho mixing 19.22 Mb ( 157464, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
Check: negative starting charge=(component1): -0.000640
|
|
Check: negative starting charge=(component2): -0.000640
|
|
|
|
starting charge 44.00000, renormalised to 48.00000
|
|
|
|
negative rho (up, down): 6.983E-04 6.983E-04
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.60000000
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 7.60000000
|
|
alpha( 2) = 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
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.00000 5.00000 8.00000
|
|
spin 1
|
|
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
|
|
spin 2
|
|
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
|
|
atomic mag. moment = -2.000000
|
|
N of occupied +U levels = 16.000000
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
|
Starting wfc are 26 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.60000000
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 7.60000000
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 3.41048 0.31278 3.72325
|
|
spin 1
|
|
eigenvalues:
|
|
0.633 0.633 0.636 0.755 0.755
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.001 0.532 0.000 0.192 0.275
|
|
0.532 0.001 0.000 0.275 0.192
|
|
0.467 0.001 0.000 0.313 0.219
|
|
0.001 0.467 0.000 0.219 0.313
|
|
occupations:
|
|
0.636 0.000 0.000 0.000 0.000
|
|
0.000 0.690 0.000 -0.000 0.061
|
|
0.000 0.000 0.690 0.061 -0.000
|
|
0.000 -0.000 0.061 0.698 -0.000
|
|
0.000 0.061 -0.000 -0.000 0.698
|
|
spin 2
|
|
eigenvalues:
|
|
0.031 0.031 0.048 0.048 0.155
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.013 0.429 0.295 0.264 0.000
|
|
0.429 0.013 0.264 0.295 0.000
|
|
0.542 0.016 0.209 0.233 0.000
|
|
0.016 0.542 0.233 0.209 0.000
|
|
occupations:
|
|
0.155 0.000 0.000 0.000 0.000
|
|
0.000 0.040 0.000 -0.000 0.009
|
|
0.000 0.000 0.040 0.009 -0.000
|
|
0.000 -0.000 0.009 0.038 -0.000
|
|
0.000 0.009 -0.000 -0.000 0.038
|
|
atomic mag. moment = 3.097700
|
|
atom 2 Tr[ns(na)] (up, down, total) = 0.31269 3.41051 3.72320
|
|
spin 1
|
|
eigenvalues:
|
|
0.031 0.031 0.048 0.048 0.155
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.011 0.429 0.298 0.261 0.000
|
|
0.429 0.011 0.261 0.298 0.000
|
|
0.545 0.015 0.206 0.235 0.000
|
|
0.015 0.545 0.235 0.206 0.000
|
|
occupations:
|
|
0.155 0.000 0.000 0.000 0.000
|
|
0.000 0.040 0.000 -0.000 0.009
|
|
0.000 0.000 0.040 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:
|
|
0.633 0.633 0.636 0.755 0.755
|
|
eigenvectors:
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.001 0.532 0.000 0.193 0.275
|
|
0.532 0.001 0.000 0.275 0.193
|
|
0.467 0.001 0.000 0.313 0.220
|
|
0.001 0.467 0.000 0.220 0.313
|
|
occupations:
|
|
0.636 0.000 0.000 0.000 0.000
|
|
0.000 0.690 0.000 -0.000 0.061
|
|
0.000 0.000 0.690 0.061 -0.000
|
|
0.000 -0.000 0.061 0.698 -0.000
|
|
0.000 0.061 -0.000 -0.000 0.698
|
|
atomic mag. moment = -3.097822
|
|
N of occupied +U levels = 7.446456
|
|
--- exit write_ns ---
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.0228 magn: 12.5041 constr: 0.0000
|
|
atom: 2 charge: 15.0228 magn: -12.5041 constr: 0.0000
|
|
atom: 3 charge: 6.1326 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 6.1326 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -709.30687493 Ry
|
|
Harris-Foulkes estimate = -732.06068453 Ry
|
|
estimated scf accuracy < 94.56105033 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 7.85 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 14.6205 magn: 9.3017 constr: 0.0000
|
|
atom: 2 charge: 14.6205 magn: -9.3017 constr: 0.0000
|
|
atom: 3 charge: 6.1280 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 6.1280 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -722.54780215 Ry
|
|
Harris-Foulkes estimate = -720.31450208 Ry
|
|
estimated scf accuracy < 12.07912243 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 8.96 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 14.9045 magn: 7.4877 constr: 0.0000
|
|
atom: 2 charge: 14.9045 magn: -7.4878 constr: 0.0000
|
|
atom: 3 charge: 5.9605 magn: 0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.9605 magn: 0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
total energy = -724.84432443 Ry
|
|
Harris-Foulkes estimate = -723.63628543 Ry
|
|
estimated scf accuracy < 7.23496557 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 5.80 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.1529 magn: 2.8625 constr: 0.0000
|
|
atom: 2 charge: 15.1530 magn: -2.8625 constr: 0.0000
|
|
atom: 3 charge: 5.8599 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.8599 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -726.70529109 Ry
|
|
Harris-Foulkes estimate = -725.01211912 Ry
|
|
estimated scf accuracy < 3.30934379 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 5.62 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.89E-03, avg # of iterations = 2.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.0949 magn: 2.2177 constr: 0.0000
|
|
atom: 2 charge: 15.0948 magn: -2.2177 constr: 0.0000
|
|
atom: 3 charge: 5.9267 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.9267 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -726.89375409 Ry
|
|
Harris-Foulkes estimate = -726.90501858 Ry
|
|
estimated scf accuracy < 0.14961882 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 4.85 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-04, avg # of iterations = 6.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.1068 magn: 2.1970 constr: 0.0000
|
|
atom: 2 charge: 15.1067 magn: -2.1970 constr: 0.0000
|
|
atom: 3 charge: 5.9176 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.9176 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -727.04978540 Ry
|
|
Harris-Foulkes estimate = -727.06391795 Ry
|
|
estimated scf accuracy < 0.51328430 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.74 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.1503 magn: 2.0491 constr: 0.0000
|
|
atom: 2 charge: 15.1503 magn: -2.0491 constr: 0.0000
|
|
atom: 3 charge: 5.8556 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8556 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -727.03443591 Ry
|
|
Harris-Foulkes estimate = -727.05033712 Ry
|
|
estimated scf accuracy < 0.45616921 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.74 Bohr mag/cell
|
|
|
|
iteration # 8 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-04, avg # of iterations = 3.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.1891 magn: 1.8627 constr: 0.0000
|
|
atom: 2 charge: 15.1892 magn: -1.8626 constr: 0.0000
|
|
atom: 3 charge: 5.8082 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8082 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 12.6 secs
|
|
|
|
total energy = -727.05621503 Ry
|
|
Harris-Foulkes estimate = -727.04370737 Ry
|
|
estimated scf accuracy < 0.22188320 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.75 Bohr mag/cell
|
|
|
|
iteration # 9 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-04, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.1538 magn: 1.9801 constr: 0.0000
|
|
atom: 2 charge: 15.1537 magn: -1.9801 constr: 0.0000
|
|
atom: 3 charge: 5.8639 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.8639 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
total energy = -727.08347563 Ry
|
|
Harris-Foulkes estimate = -727.06958011 Ry
|
|
estimated scf accuracy < 0.11748123 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.68 Bohr mag/cell
|
|
|
|
iteration # 10 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2020 magn: 1.7719 constr: 0.0000
|
|
atom: 2 charge: 15.2019 magn: -1.7719 constr: 0.0000
|
|
atom: 3 charge: 5.8169 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8169 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 15.0 secs
|
|
|
|
total energy = -727.07698793 Ry
|
|
Harris-Foulkes estimate = -727.08769197 Ry
|
|
estimated scf accuracy < 0.20611891 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.70 Bohr mag/cell
|
|
|
|
iteration # 11 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-04, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2142 magn: 1.7507 constr: 0.0000
|
|
atom: 2 charge: 15.2142 magn: -1.7507 constr: 0.0000
|
|
atom: 3 charge: 5.8015 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8015 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 16.3 secs
|
|
|
|
total energy = -727.10074064 Ry
|
|
Harris-Foulkes estimate = -727.10608471 Ry
|
|
estimated scf accuracy < 0.11695801 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.53 Bohr mag/cell
|
|
|
|
iteration # 12 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-04, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2339 magn: 1.6819 constr: 0.0000
|
|
atom: 2 charge: 15.2338 magn: -1.6819 constr: 0.0000
|
|
atom: 3 charge: 5.7859 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7859 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 17.5 secs
|
|
|
|
total energy = -727.10205621 Ry
|
|
Harris-Foulkes estimate = -727.10195403 Ry
|
|
estimated scf accuracy < 0.08038406 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.53 Bohr mag/cell
|
|
|
|
iteration # 13 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-04, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2555 magn: 1.5682 constr: 0.0000
|
|
atom: 2 charge: 15.2555 magn: -1.5681 constr: 0.0000
|
|
atom: 3 charge: 5.7569 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7569 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -727.10463242 Ry
|
|
Harris-Foulkes estimate = -727.10870612 Ry
|
|
estimated scf accuracy < 0.03520227 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.52 Bohr mag/cell
|
|
|
|
iteration # 14 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.33E-05, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2609 magn: 1.5738 constr: 0.0000
|
|
atom: 2 charge: 15.2609 magn: -1.5737 constr: 0.0000
|
|
atom: 3 charge: 5.7510 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7510 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
total energy = -727.12381666 Ry
|
|
Harris-Foulkes estimate = -727.12169492 Ry
|
|
estimated scf accuracy < 0.00839886 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.45 Bohr mag/cell
|
|
|
|
iteration # 15 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-05, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2655 magn: 1.5654 constr: 0.0000
|
|
atom: 2 charge: 15.2655 magn: -1.5653 constr: 0.0000
|
|
atom: 3 charge: 5.7438 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7438 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 21.7 secs
|
|
|
|
total energy = -727.12819186 Ry
|
|
Harris-Foulkes estimate = -727.12707212 Ry
|
|
estimated scf accuracy < 0.00441307 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 3.45 Bohr mag/cell
|
|
|
|
iteration # 16 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 7.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2588 magn: 1.5932 constr: 0.0000
|
|
atom: 2 charge: 15.2588 magn: -1.5931 constr: 0.0000
|
|
atom: 3 charge: 5.7475 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7475 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 23.2 secs
|
|
|
|
total energy = -727.13401016 Ry
|
|
Harris-Foulkes estimate = -727.14956673 Ry
|
|
estimated scf accuracy < 0.25285311 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.91 Bohr mag/cell
|
|
|
|
iteration # 17 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2579 magn: 1.6378 constr: 0.0000
|
|
atom: 2 charge: 15.2579 magn: -1.6377 constr: 0.0000
|
|
atom: 3 charge: 5.7561 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7561 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
total energy = -727.09511973 Ry
|
|
Harris-Foulkes estimate = -727.13500844 Ry
|
|
estimated scf accuracy < 0.27876528 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.90 Bohr mag/cell
|
|
|
|
iteration # 18 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2598 magn: 1.6344 constr: 0.0000
|
|
atom: 2 charge: 15.2598 magn: -1.6343 constr: 0.0000
|
|
atom: 3 charge: 5.7564 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7564 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 26.0 secs
|
|
|
|
total energy = -727.09675061 Ry
|
|
Harris-Foulkes estimate = -727.09817009 Ry
|
|
estimated scf accuracy < 0.30242760 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.87 Bohr mag/cell
|
|
|
|
iteration # 19 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2595 magn: 1.5740 constr: 0.0000
|
|
atom: 2 charge: 15.2595 magn: -1.5740 constr: 0.0000
|
|
atom: 3 charge: 5.7303 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7303 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 27.4 secs
|
|
|
|
total energy = -727.14385656 Ry
|
|
Harris-Foulkes estimate = -727.09676205 Ry
|
|
estimated scf accuracy < 0.29895449 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.87 Bohr mag/cell
|
|
|
|
iteration # 20 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 5.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2400 magn: 1.6275 constr: 0.0000
|
|
atom: 2 charge: 15.2400 magn: -1.6276 constr: 0.0000
|
|
atom: 3 charge: 5.7412 magn: 0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7412 magn: 0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 29.3 secs
|
|
|
|
total energy = -727.10156892 Ry
|
|
Harris-Foulkes estimate = -727.15343067 Ry
|
|
estimated scf accuracy < 0.25310675 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.97 Bohr mag/cell
|
|
|
|
iteration # 21 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2330 magn: 1.6433 constr: 0.0000
|
|
atom: 2 charge: 15.2330 magn: -1.6434 constr: 0.0000
|
|
atom: 3 charge: 5.7420 magn: 0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7420 magn: 0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 31.1 secs
|
|
|
|
total energy = -727.10478462 Ry
|
|
Harris-Foulkes estimate = -727.10969354 Ry
|
|
estimated scf accuracy < 0.30585750 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.99 Bohr mag/cell
|
|
|
|
iteration # 22 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 1.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2448 magn: 1.6178 constr: 0.0000
|
|
atom: 2 charge: 15.2448 magn: -1.6178 constr: 0.0000
|
|
atom: 3 charge: 5.7453 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7453 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 32.3 secs
|
|
|
|
total energy = -727.10262111 Ry
|
|
Harris-Foulkes estimate = -727.10489772 Ry
|
|
estimated scf accuracy < 0.32940882 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.99 Bohr mag/cell
|
|
|
|
iteration # 23 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.2306 magn: 1.6538 constr: 0.0000
|
|
atom: 2 charge: 15.2306 magn: -1.6539 constr: 0.0000
|
|
atom: 3 charge: 5.7369 magn: 0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7369 magn: 0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 33.6 secs
|
|
|
|
total energy = -727.12705144 Ry
|
|
Harris-Foulkes estimate = -727.10292513 Ry
|
|
estimated scf accuracy < 0.30100558 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.96 Bohr mag/cell
|
|
|
|
iteration # 24 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4562 magn: 0.9593 constr: 0.0000
|
|
atom: 2 charge: 15.4562 magn: -0.9590 constr: 0.0000
|
|
atom: 3 charge: 5.7826 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7826 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 35.1 secs
|
|
|
|
total energy = -727.06927304 Ry
|
|
Harris-Foulkes estimate = -727.12941344 Ry
|
|
estimated scf accuracy < 0.32567005 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 3.01 Bohr mag/cell
|
|
|
|
iteration # 25 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 6.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4534 magn: 0.9098 constr: 0.0000
|
|
atom: 2 charge: 15.4536 magn: -0.9096 constr: 0.0000
|
|
atom: 3 charge: 5.7823 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.7823 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 37.1 secs
|
|
|
|
total energy = -727.19399263 Ry
|
|
Harris-Foulkes estimate = -727.18968766 Ry
|
|
estimated scf accuracy < 0.07482868 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.09 Bohr mag/cell
|
|
|
|
iteration # 26 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4633 magn: 0.8318 constr: 0.0000
|
|
atom: 2 charge: 15.4630 magn: -0.8319 constr: 0.0000
|
|
atom: 3 charge: 5.7737 magn: 0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7737 magn: 0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 38.4 secs
|
|
|
|
total energy = -727.21865776 Ry
|
|
Harris-Foulkes estimate = -727.19483949 Ry
|
|
estimated scf accuracy < 0.07660961 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 1.97 Bohr mag/cell
|
|
|
|
iteration # 27 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4603 magn: 0.8206 constr: 0.0000
|
|
atom: 2 charge: 15.4647 magn: -0.8198 constr: 0.0000
|
|
atom: 3 charge: 5.7712 magn: -0.0003 constr: 0.0000
|
|
atom: 4 charge: 5.7712 magn: -0.0003 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 40.1 secs
|
|
|
|
total energy = -727.25720285 Ry
|
|
Harris-Foulkes estimate = -727.22231593 Ry
|
|
estimated scf accuracy < 0.05488355 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 1.91 Bohr mag/cell
|
|
|
|
iteration # 28 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 5.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4521 magn: 0.8385 constr: 0.0000
|
|
atom: 2 charge: 15.4525 magn: -0.8385 constr: 0.0000
|
|
atom: 3 charge: 5.7874 magn: 0.0002 constr: 0.0000
|
|
atom: 4 charge: 5.7874 magn: 0.0002 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 42.0 secs
|
|
|
|
total energy = -727.29544218 Ry
|
|
Harris-Foulkes estimate = -727.29304487 Ry
|
|
estimated scf accuracy < 0.01179184 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.15 Bohr mag/cell
|
|
|
|
iteration # 29 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4700 magn: 0.8518 constr: 0.0000
|
|
atom: 2 charge: 15.4710 magn: -0.8516 constr: 0.0000
|
|
atom: 3 charge: 5.7649 magn: 0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.7649 magn: 0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 43.7 secs
|
|
|
|
total energy = -727.29844788 Ry
|
|
Harris-Foulkes estimate = -727.29998438 Ry
|
|
estimated scf accuracy < 0.00887374 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.09 Bohr mag/cell
|
|
|
|
iteration # 30 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 5.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4577 magn: 1.0014 constr: 0.0000
|
|
atom: 2 charge: 15.4599 magn: -1.0008 constr: 0.0000
|
|
atom: 3 charge: 5.7819 magn: -0.0002 constr: 0.0000
|
|
atom: 4 charge: 5.7819 magn: -0.0002 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 45.3 secs
|
|
|
|
total energy = -727.30861541 Ry
|
|
Harris-Foulkes estimate = -727.30731481 Ry
|
|
estimated scf accuracy < 0.02209717 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.41 Bohr mag/cell
|
|
|
|
iteration # 31 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4379 magn: 1.1256 constr: 0.0000
|
|
atom: 2 charge: 15.4396 magn: -1.1252 constr: 0.0000
|
|
atom: 3 charge: 5.8065 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8065 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 46.8 secs
|
|
|
|
total energy = -727.30785887 Ry
|
|
Harris-Foulkes estimate = -727.31051404 Ry
|
|
estimated scf accuracy < 0.01653957 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.58 Bohr mag/cell
|
|
|
|
iteration # 32 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.19E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4370 magn: 1.1284 constr: 0.0000
|
|
atom: 2 charge: 15.4376 magn: -1.1284 constr: 0.0000
|
|
atom: 3 charge: 5.8065 magn: 0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8065 magn: 0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 48.6 secs
|
|
|
|
total energy = -727.31199796 Ry
|
|
Harris-Foulkes estimate = -727.31212564 Ry
|
|
estimated scf accuracy < 0.00051890 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.61 Bohr mag/cell
|
|
|
|
iteration # 33 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-06, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4363 magn: 1.1577 constr: 0.0000
|
|
atom: 2 charge: 15.4358 magn: -1.1580 constr: 0.0000
|
|
atom: 3 charge: 5.8100 magn: 0.0002 constr: 0.0000
|
|
atom: 4 charge: 5.8100 magn: 0.0002 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 49.9 secs
|
|
|
|
total energy = -727.31234828 Ry
|
|
Harris-Foulkes estimate = -727.31219819 Ry
|
|
estimated scf accuracy < 0.00040112 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.62 Bohr mag/cell
|
|
|
|
iteration # 34 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.36E-07, avg # of iterations = 3.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4351 magn: 1.1783 constr: 0.0000
|
|
atom: 2 charge: 15.4345 magn: -1.1783 constr: 0.0000
|
|
atom: 3 charge: 5.8113 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.8113 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 51.3 secs
|
|
|
|
total energy = -727.31243578 Ry
|
|
Harris-Foulkes estimate = -727.31240597 Ry
|
|
estimated scf accuracy < 0.00011591 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.64 Bohr mag/cell
|
|
|
|
iteration # 35 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-07, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4337 magn: 1.1819 constr: 0.0000
|
|
atom: 2 charge: 15.4335 magn: -1.1818 constr: 0.0000
|
|
atom: 3 charge: 5.8124 magn: -0.0001 constr: 0.0000
|
|
atom: 4 charge: 5.8124 magn: -0.0001 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 52.8 secs
|
|
|
|
total energy = -727.31255557 Ry
|
|
Harris-Foulkes estimate = -727.31254448 Ry
|
|
estimated scf accuracy < 0.00010664 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.68 Bohr mag/cell
|
|
|
|
iteration # 36 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-07, avg # of iterations = 2.5
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4312 magn: 1.1903 constr: 0.0000
|
|
atom: 2 charge: 15.4314 magn: -1.1897 constr: 0.0000
|
|
atom: 3 charge: 5.8142 magn: -0.0004 constr: 0.0000
|
|
atom: 4 charge: 5.8142 magn: -0.0004 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 54.1 secs
|
|
|
|
total energy = -727.31256389 Ry
|
|
Harris-Foulkes estimate = -727.31256326 Ry
|
|
estimated scf accuracy < 0.00002932 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 2.68 Bohr mag/cell
|
|
|
|
iteration # 37 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.11E-08, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4311 magn: 1.1893 constr: 0.0000
|
|
atom: 2 charge: 15.4311 magn: -1.1887 constr: 0.0000
|
|
atom: 3 charge: 5.8141 magn: -0.0003 constr: 0.0000
|
|
atom: 4 charge: 5.8141 magn: -0.0003 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 55.7 secs
|
|
|
|
total energy = -727.31258514 Ry
|
|
Harris-Foulkes estimate = -727.31258049 Ry
|
|
estimated scf accuracy < 0.00000952 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.69 Bohr mag/cell
|
|
|
|
iteration # 38 ecut= 70.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-08, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4307 magn: 1.1908 constr: 0.0000
|
|
atom: 2 charge: 15.4307 magn: -1.1904 constr: 0.0000
|
|
atom: 3 charge: 5.8142 magn: -0.0002 constr: 0.0000
|
|
atom: 4 charge: 5.8142 magn: -0.0002 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 57.2 secs
|
|
|
|
total energy = -727.31259231 Ry
|
|
Harris-Foulkes estimate = -727.31259156 Ry
|
|
estimated scf accuracy < 0.00000243 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 = 5.07E-09, avg # of iterations = 4.0
|
|
|
|
Magnetic moment per site:
|
|
atom: 1 charge: 15.4310 magn: 1.1901 constr: 0.0000
|
|
atom: 2 charge: 15.4310 magn: -1.1900 constr: 0.0000
|
|
atom: 3 charge: 5.8140 magn: -0.0000 constr: 0.0000
|
|
atom: 4 charge: 5.8140 magn: -0.0000 constr: 0.0000
|
|
|
|
total cpu time spent up to now is 58.7 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 7.60000000
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 7.60000000
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.69493 3.56013 8.25506
|
|
spin 1
|
|
eigenvalues:
|
|
0.907 0.907 0.956 0.956 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.722 0.044 0.018 0.215 0.000
|
|
0.044 0.722 0.215 0.018 0.000
|
|
0.014 0.220 0.706 0.060 0.000
|
|
0.220 0.014 0.060 0.706 0.000
|
|
occupations:
|
|
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:
|
|
0.345 0.345 0.952 0.952 0.966
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.422 0.210 0.018 0.351 0.000
|
|
0.210 0.422 0.351 0.018 0.000
|
|
0.122 0.246 0.602 0.030 0.000
|
|
0.246 0.122 0.030 0.602 0.000
|
|
occupations:
|
|
0.966 0.000 0.000 0.000 0.000
|
|
0.000 0.569 0.000 -0.000 -0.292
|
|
0.000 0.000 0.569 -0.292 0.000
|
|
0.000 -0.000 -0.292 0.729 -0.000
|
|
0.000 -0.292 0.000 -0.000 0.729
|
|
atomic mag. moment = 1.134809
|
|
atom 2 Tr[ns(na)] (up, down, total) = 3.56017 4.69490 8.25507
|
|
spin 1
|
|
eigenvalues:
|
|
0.345 0.345 0.952 0.952 0.966
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.424 0.208 0.018 0.350 0.000
|
|
0.208 0.424 0.350 0.018 0.000
|
|
0.121 0.246 0.602 0.030 0.000
|
|
0.246 0.121 0.030 0.602 0.000
|
|
occupations:
|
|
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
|
|
spin 2
|
|
eigenvalues:
|
|
0.907 0.907 0.956 0.956 0.970
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.721 0.045 0.018 0.216 0.000
|
|
0.045 0.721 0.216 0.018 0.000
|
|
0.014 0.221 0.706 0.060 0.000
|
|
0.221 0.014 0.060 0.706 0.000
|
|
occupations:
|
|
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
|
|
atomic mag. moment = -1.134731
|
|
N of occupied +U levels = 16.510133
|
|
--- exit write_ns ---
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev):
|
|
|
|
-103.0940-101.6567 -62.3520 -62.3520 -62.0873 -60.7906 -60.7906 -60.6730
|
|
-4.4816 -2.7578 6.0218 8.9767 8.9767 10.6714 10.7169 10.7169
|
|
12.3000 12.3000 13.0780 13.1445 13.1445 13.5601 13.9509 13.9509
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2437 PWs) bands (ev):
|
|
|
|
-103.0929-101.6573 -62.3496 -62.3496 -62.0891 -60.7917 -60.7917 -60.6724
|
|
-4.4819 -2.7582 6.0219 8.9785 8.9785 10.6716 10.7171 10.7171
|
|
12.3007 12.3007 13.0778 13.1440 13.1440 13.5603 13.9500 13.9500
|
|
|
|
highest occupied level (ev): 13.9509
|
|
|
|
! total energy = -727.31259458 Ry
|
|
Harris-Foulkes estimate = -727.31259414 Ry
|
|
estimated scf accuracy < 0.00000070 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -387.31217522 Ry
|
|
hartree contribution = 216.05069607 Ry
|
|
xc contribution = -78.88593473 Ry
|
|
ewald contribution = -477.64553572 Ry
|
|
Hubbard energy = 0.48035503 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 2.69 Bohr mag/cell
|
|
|
|
convergence has been achieved in 39 iterations
|
|
|
|
Writing output data file NiO.save
|
|
|
|
init_run : 1.29s CPU 1.34s WALL ( 1 calls)
|
|
electrons : 53.59s CPU 57.22s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.32s CPU 0.35s WALL ( 1 calls)
|
|
potinit : 0.37s CPU 0.39s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 33.52s CPU 35.74s WALL ( 39 calls)
|
|
sum_band : 6.34s CPU 6.66s WALL ( 39 calls)
|
|
v_of_rho : 11.49s CPU 12.30s WALL ( 40 calls)
|
|
mix_rho : 0.96s CPU 1.22s WALL ( 39 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.14s WALL ( 160 calls)
|
|
cegterg : 33.39s CPU 35.59s WALL ( 78 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 28.24s CPU 30.23s WALL ( 368 calls)
|
|
g_psi : 0.16s CPU 0.16s WALL ( 288 calls)
|
|
cdiaghg : 0.70s CPU 0.71s WALL ( 366 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.25s CPU 0.26s WALL ( 368 calls)
|
|
vhpsi : 0.53s CPU 0.53s WALL ( 368 calls)
|
|
|
|
General routines
|
|
calbec : 0.66s CPU 0.67s WALL ( 816 calls)
|
|
fft : 3.39s CPU 3.62s WALL ( 837 calls)
|
|
fftw : 28.35s CPU 30.51s WALL ( 12212 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 2.05s CPU 2.11s WALL ( 13049 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.13s CPU 0.13s WALL ( 39 calls)
|
|
vhpsi : 0.53s CPU 0.53s WALL ( 368 calls)
|
|
|
|
PWSCF : 55.03s CPU 58.75s WALL
|
|
|
|
|
|
This run was terminated on: 16:29:13 20Aug2015
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|