Program PWSCF v.6.5 starts on 29Aug2020 at 20:13:56
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 Nd.pz-spdn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5D renormalized
file Ru.pz-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 4D 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 1477 1477 419 35793 35793 5481
Title:
NdRu4As12
bravais-lattice index = 3
lattice parameter (alat) = 16.1789 a.u.
unit-cell volume = 2117.4674 (a.u.)^3
number of atoms/cell = 17
number of atomic types = 3
number of electrons = 135.00
number of Kohn-Sham states= 82
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 16.178897 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 0.500000 0.500000 )
a(2) = ( -0.500000 0.500000 0.500000 )
a(3) = ( -0.500000 -0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 1.000000 )
b(2) = ( -1.000000 1.000000 0.000000 )
b(3) = ( 0.000000 -1.000000 1.000000 )
PseudoPot. # 1 for Nd read from file:
./Nd.pz-spdn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 2c3b93e7c7539e3785ae914ebcaff05b
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1257 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
PseudoPot. # 2 for Ru read from file:
./Ru.pz-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: f36d3295e3aa22b81372a42d7681f7c6
Pseudo is Projector augmented-wave + core cor, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1233 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
PseudoPot. # 3 for As read from file:
./As.pz-n-kjpaw_psl.0.2.UPF
MD5 check sum: 8cbb5dae438d42f6db8de66fe0df8bb7
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Shape of augmentation charge: PSQ
Using radial grid of 1209 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Nd 11.00 60.00000 Nd( 1.00)
Ru 16.00 44.00000 Ru( 1.00)
As 5.00 33.00000 As( 1.00)
Starting magnetic structure
atomic species magnetization
Nd 1.000
Ru 1.000
As 0.100
24 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 0 1 )
( 1 -1 1 )
( 1 0 0 )
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 1 -1 )
( 0 0 -1 )
( 0 -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 0 )
( -1 0 0 )
( -1 1 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 1 0 0 )
( 0 0 -1 )
( -1 1 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( -1 1 -1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 -1 1 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 1 0 0 )
( 1 -1 1 )
( 0 -1 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(10) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 0 1 )
( 0 1 0 )
( -1 1 -1 )
cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( -1 1 -1 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 0 0 -1 )
( -1 1 -1 )
( -1 0 0 )
cart. s(14) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 -1 1 )
( 0 0 1 )
( 0 1 0 )
cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( 0 1 0 )
( 1 0 0 )
( 1 -1 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( -1 0 0 )
( 0 0 1 )
( 1 -1 1 )
cart. s(17) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 1 -1 1 )
( 0 -1 0 )
( -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 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 1 0 )
( -1 1 -1 )
( 0 0 -1 )
cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(20) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 21 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( -1 0 0 )
( -1 1 -1 )
( 0 1 0 )
cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 0 -1 )
( 0 -1 0 )
( 1 -1 1 )
cart. s(23) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 1 -1 1 )
( 1 0 0 )
( 0 0 -1 )
cart. s(24) = ( 0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
point group T_h (m-3)
there are 8 classes
the character table:
E 3C2 4C3 4C3' i 3s_h 4S6^5 4S6
A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
E_g 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
E_g* 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50
T_g 3.00 -1.00 0.00 0.00 3.00 -1.00 0.00 0.00
A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00
E_u 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
E_u* 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50
T_u 3.00 -1.00 0.00 0.00 -3.00 1.00 0.00 0.00
imaginary part
A_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_g 0.00 0.00 0.87 -0.87 0.00 0.00 0.87 -0.87
E_g* 0.00 0.00 -0.87 0.87 0.00 0.00 -0.87 0.87
T_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
A_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
E_u 0.00 0.00 0.87 -0.87 0.00 0.00 -0.87 0.87
E_u* 0.00 0.00 -0.87 0.87 0.00 0.00 0.87 -0.87
T_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
3C2 2 3 4
180 deg rotation - cart. axis [0,0,1]
4C3 9 12 10 11
120 deg rotation - cart. axis [1,1,1]
4C3' 5 7 8 6
120 deg rotation - cart. axis [-1,-1,-1]
i 13
inversion
3s_h 14 15 16
inv. 180 deg rotation - cart. axis [0,0,1]
4S6^5 21 24 22 23
inv. 120 deg rotation - cart. axis [1,1,1]
4S6 17 19 20 18
inv. 120 deg rotation - cart. axis [-1,-1,-1]
Cartesian axes
site n. atom positions (alat units)
1 Nd tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ru tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
3 Ru tau( 3) = ( 0.7500000 0.7500000 0.2500000 )
4 Ru tau( 4) = ( 0.2500000 0.7500000 0.7500000 )
5 Ru tau( 5) = ( 0.7500000 0.2500000 0.7500000 )
6 As tau( 6) = ( 0.0000000 0.3500000 0.1600000 )
7 As tau( 7) = ( 0.0000000 0.6500000 0.8400000 )
8 As tau( 8) = ( 0.0000000 0.6500000 0.1600000 )
9 As tau( 9) = ( 0.0000000 0.3500000 0.8400000 )
10 As tau( 10) = ( 0.1600000 0.0000000 0.3500000 )
11 As tau( 11) = ( 0.8400000 0.0000000 0.6500000 )
12 As tau( 12) = ( 0.8400000 0.0000000 0.3500000 )
13 As tau( 13) = ( 0.1600000 0.0000000 0.6500000 )
14 As tau( 14) = ( 0.3500000 0.1600000 0.0000000 )
15 As tau( 15) = ( 0.6500000 0.8400000 0.0000000 )
16 As tau( 16) = ( 0.3500000 0.8400000 0.0000000 )
17 As tau( 17) = ( 0.6500000 0.1600000 0.0000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Nd tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ru tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
3 Ru tau( 3) = ( 1.0000000 0.0000000 -0.5000000 )
4 Ru tau( 4) = ( 1.0000000 0.5000000 0.0000000 )
5 Ru tau( 5) = ( 1.5000000 -0.5000000 0.5000000 )
6 As tau( 6) = ( 0.1600000 0.3500000 -0.1900000 )
7 As tau( 7) = ( 0.8400000 0.6500000 0.1900000 )
8 As tau( 8) = ( 0.1600000 0.6500000 -0.4900000 )
9 As tau( 9) = ( 0.8400000 0.3500000 0.4900000 )
10 As tau( 10) = ( 0.5100000 -0.1600000 0.3500000 )
11 As tau( 11) = ( 1.4900000 -0.8400000 0.6500000 )
12 As tau( 12) = ( 1.1900000 -0.8400000 0.3500000 )
13 As tau( 13) = ( 0.8100000 -0.1600000 0.6500000 )
14 As tau( 14) = ( 0.3500000 -0.1900000 -0.1600000 )
15 As tau( 15) = ( 0.6500000 0.1900000 -0.8400000 )
16 As tau( 16) = ( 0.3500000 0.4900000 -0.8400000 )
17 As tau( 17) = ( 0.6500000 -0.4900000 -0.1600000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0937500
k( 4) = ( -0.2500000 0.7500000 -0.5000000), wk = 0.3750000
k( 5) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0937500
k( 6) = ( 0.0000000 0.7500000 -0.2500000), wk = 0.1875000
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0156250
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500
k( 4) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000
k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 6) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000
k( 7) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 8) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Dense grid: 35793 G-vectors FFT dimensions: ( 45, 45, 45)
Dynamical RAM for wfc: 5.59 MB
Dynamical RAM for wfc (w. buffer): 95.08 MB
Dynamical RAM for str. fact: 1.64 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 12.69 MB
Dynamical RAM for qrad: 6.20 MB
Dynamical RAM for rho,v,vnew: 7.45 MB
Dynamical RAM for rhoin: 2.48 MB
Dynamical RAM for rho*nmix: 17.48 MB
Dynamical RAM for G-vectors: 2.32 MB
Dynamical RAM for h,s,v(r/c): 4.92 MB
Dynamical RAM for <psi|beta>: 0.23 MB
Dynamical RAM for psi: 22.37 MB
Dynamical RAM for hpsi: 22.37 MB
Dynamical RAM for spsi: 22.37 MB
Dynamical RAM for wfcinit/wfcrot: 14.01 MB
Dynamical RAM for addusdens: 108.69 MB
Estimated static dynamical RAM per process > 151.69 MB
Estimated max dynamical RAM per process > 260.37 MB
Generating pointlists ...
new r_m : 0.1587 (alat units) 2.5683 (a.u.) for type 1
new r_m : 0.1171 (alat units) 1.8947 (a.u.) for type 2
new r_m : 0.1171 (alat units) 1.8947 (a.u.) for type 3
Check: negative core charge= -0.000080
Initial potential from superposition of free atoms
starting charge 134.97334, renormalised to 135.00000
Starting wfcs are 101 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 13.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
total cpu time spent up to now is 38.7 secs
total energy = -4207.67333071 Ry
Harris-Foulkes estimate = -4198.84378426 Ry
estimated scf accuracy < 9.01243744 Ry
total magnetization = 18.09 Bohr mag/cell
absolute magnetization = 20.19 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.68E-03, avg # of iterations = 3.4
total cpu time spent up to now is 66.4 secs
total energy = -4208.37260059 Ry
Harris-Foulkes estimate = -4214.28274340 Ry
estimated scf accuracy < 21.77231799 Ry
total magnetization = 2.15 Bohr mag/cell
absolute magnetization = 3.60 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.68E-03, avg # of iterations = 2.4
total cpu time spent up to now is 89.0 secs
total energy = -4211.78813917 Ry
Harris-Foulkes estimate = -4211.24642506 Ry
estimated scf accuracy < 1.86447864 Ry
total magnetization = 2.37 Bohr mag/cell
absolute magnetization = 8.22 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-03, avg # of iterations = 4.0
total cpu time spent up to now is 122.2 secs
total energy = -4210.68216203 Ry
Harris-Foulkes estimate = -4213.35348533 Ry
estimated scf accuracy < 9.44477851 Ry
total magnetization = 1.99 Bohr mag/cell
absolute magnetization = 3.64 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-03, avg # of iterations = 4.6
total cpu time spent up to now is 150.3 secs
total energy = -4212.45000985 Ry
Harris-Foulkes estimate = -4212.54935100 Ry
estimated scf accuracy < 0.45864889 Ry
total magnetization = -0.24 Bohr mag/cell
absolute magnetization = 1.12 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.40E-04, avg # of iterations = 1.9
total cpu time spent up to now is 169.6 secs
total energy = -4212.47491322 Ry
Harris-Foulkes estimate = -4212.49160037 Ry
estimated scf accuracy < 0.07786081 Ry
total magnetization = -0.26 Bohr mag/cell
absolute magnetization = 0.68 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-05, avg # of iterations = 4.4
total cpu time spent up to now is 194.0 secs
total energy = -4212.47650671 Ry
Harris-Foulkes estimate = -4212.48312300 Ry
estimated scf accuracy < 0.01981869 Ry
total magnetization = -0.13 Bohr mag/cell
absolute magnetization = 0.40 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-05, avg # of iterations = 4.9
total cpu time spent up to now is 219.8 secs
total energy = -4212.47998308 Ry
Harris-Foulkes estimate = -4212.48013345 Ry
estimated scf accuracy < 0.00093080 Ry
total magnetization = -0.03 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.89E-07, avg # of iterations = 3.9
total cpu time spent up to now is 242.8 secs
total energy = -4212.48015464 Ry
Harris-Foulkes estimate = -4212.48016392 Ry
estimated scf accuracy < 0.00003269 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.6
total cpu time spent up to now is 266.5 secs
total energy = -4212.48016408 Ry
Harris-Foulkes estimate = -4212.48016422 Ry
estimated scf accuracy < 0.00000558 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.7
total cpu time spent up to now is 287.9 secs
total energy = -4212.48016537 Ry
Harris-Foulkes estimate = -4212.48016540 Ry
estimated scf accuracy < 0.00000078 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.80E-10, avg # of iterations = 2.0
total cpu time spent up to now is 307.8 secs
total energy = -4212.48016545 Ry
Harris-Foulkes estimate = -4212.48016546 Ry
estimated scf accuracy < 0.00000011 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.10E-11, avg # of iterations = 3.0
Magnetic moment per site:
atom: 1 charge: 8.7125 magn: 0.0000 constr: 0.0000
atom: 2 charge: 13.2894 magn: 0.0000 constr: 0.0000
atom: 3 charge: 13.2894 magn: 0.0000 constr: 0.0000
atom: 4 charge: 13.2894 magn: 0.0000 constr: 0.0000
atom: 5 charge: 13.2894 magn: 0.0000 constr: 0.0000
atom: 6 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 7 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 8 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 9 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 10 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 11 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 12 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 13 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 14 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 15 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 16 charge: 2.6314 magn: -0.0000 constr: 0.0000
atom: 17 charge: 2.6314 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 331.2 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4417 PWs) bands (ev):
-62.0995 -62.0863 -62.0863 -62.0863 -31.3677 -31.3677 -31.3677 -31.3391
-31.3391 -31.2528 -31.2528 -31.2528 -31.2323 -31.1669 -31.1669 -31.1669
-27.5781 -8.6268 -8.6268 -8.6268 -2.9113 -0.9827 -0.9827 -0.0848
-0.0848 -0.0848 0.7828 0.7828 0.7828 1.0517 1.0517 1.0517
5.1096 5.1096 5.2221 6.2552 6.2552 6.2552 6.9062 6.9062
6.9062 7.4575 7.4575 7.4575 7.5314 7.9816 7.9816 8.5287
8.5287 8.5287 8.6459 8.6459 8.6459 9.0507 9.0507 9.0507
9.5175 9.5175 9.5175 9.6506 9.6506 9.6506 10.3843 10.3843
10.5462 10.5462 11.1533 12.0781 12.2358 12.2358 12.3367 12.3367
12.3367 12.5532 12.5532 12.5532 13.3548 13.3548 13.3548 14.1317
14.1317 14.8246
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.2500 0.2500 ( 4464 PWs) bands (ev):
-62.0950 -62.0943 -62.0927 -62.0927 -31.3752 -31.3717 -31.3658 -31.3475
-31.3317 -31.3234 -31.3137 -31.3116 -31.2658 -31.2238 -31.2193 -31.2132
-27.5781 -8.6293 -8.6279 -8.6271 -2.6910 -1.3080 -1.0206 -0.3032
-0.1794 -0.0110 0.3969 0.4435 0.7328 1.3936 1.5623 1.6039
5.2639 5.3192 5.6480 6.0975 6.1928 6.3043 6.3626 6.7205
6.8625 6.9114 7.1427 7.5821 7.6879 7.7714 8.0032 8.0139
8.3437 8.5758 8.8145 8.9340 9.0023 9.0410 9.2185 9.3362
9.3776 9.4857 9.6431 9.7421 9.8254 9.9334 9.9803 10.2725
10.3307 10.4100 10.8153 11.0208 12.0714 12.2365 12.3758 12.4618
12.5989 12.8542 12.9762 13.2496 13.3252 13.5808 13.7377 13.9206
14.1088 14.2718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0386 0.0305 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.5000-0.5000 ( 4478 PWs) bands (ev):
-62.0977 -62.0977 -62.0919 -62.0918 -31.3872 -31.3800 -31.3672 -31.3640
-31.3503 -31.3423 -31.3324 -31.2924 -31.2658 -31.2617 -31.2316 -31.1991
-27.5781 -8.6318 -8.6290 -8.6273 -2.2078 -1.9241 -1.0531 -0.4589
-0.2298 0.0576 0.2180 0.3476 0.6929 1.6905 1.8698 1.9101
5.2990 5.3418 6.0660 6.1165 6.1699 6.3851 6.5908 6.6368
6.7056 6.7292 6.9424 6.9576 7.5510 7.8818 7.9927 8.0080
8.3383 8.3761 8.5665 8.5779 8.9936 9.0667 9.1203 9.3164
9.4844 9.6977 9.7849 9.8354 9.8849 10.0093 10.1818 10.3402
10.3958 10.3973 10.4040 10.9827 11.8018 12.1463 12.4990 12.6011
12.7558 13.0239 13.0747 13.8029 13.8155 13.8627 13.8755 14.1964
14.3440 14.4428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.1636 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.2500 0.7500-0.5000 ( 4469 PWs) bands (ev):
-62.0963 -62.0942 -62.0929 -62.0929 -31.3712 -31.3694 -31.3610 -31.3515
-31.3402 -31.3393 -31.3282 -31.3085 -31.2560 -31.2396 -31.2296 -31.2088
-27.5781 -8.6310 -8.6292 -8.6278 -2.2931 -1.6780 -1.3119 -0.3029
-0.2157 -0.1040 0.1698 0.5563 0.6534 1.7207 1.8227 1.9053
5.2944 5.4450 5.6365 6.0231 6.1999 6.4706 6.5290 6.6339
6.6809 7.0976 7.3315 7.3669 7.4374 7.5925 7.7416 7.9902
8.2207 8.2931 8.5373 8.6798 8.7600 9.2882 9.3037 9.3679
9.4174 9.5663 9.6566 9.8058 9.8567 10.0258 10.1077 10.2704
10.4761 10.5304 10.5884 10.9438 12.0058 12.2336 12.4567 12.5418
12.7788 12.9401 13.0507 13.3960 13.4700 13.8811 14.0393 14.0782
14.2833 14.4694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.5023 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.5000 ( 4465 PWs) bands (ev):
-62.0961 -62.0961 -62.0934 -62.0904 -31.3929 -31.3584 -31.3516 -31.3509
-31.3469 -31.3276 -31.3206 -31.3194 -31.2517 -31.2278 -31.2220 -31.2217
-27.5781 -8.6296 -8.6290 -8.6289 -2.4844 -1.4627 -0.8975 -0.6291
-0.5593 -0.0861 0.4520 0.6455 0.6865 1.4752 1.7090 1.9312
5.2907 5.4858 6.0635 6.0647 6.1584 6.3346 6.4948 6.5055
6.7120 7.0939 7.2083 7.3479 7.4324 7.9585 8.1563 8.2640
8.3361 8.3653 8.5245 8.7780 8.8342 8.8748 8.9857 9.2376
9.3990 9.4171 9.4439 9.7042 9.8186 9.8456 9.8903 10.0573
10.4035 10.5439 10.7251 10.7538 12.0748 12.3051 12.5382 12.5885
12.9245 13.0511 13.1943 13.2788 13.4825 13.7479 13.8182 14.2124
14.2276 14.5731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0003 1.0020 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.7500-0.2500 ( 4480 PWs) bands (ev):
-62.0977 -62.0961 -62.0961 -62.0907 -31.3826 -31.3761 -31.3689 -31.3597
-31.3574 -31.3494 -31.3363 -31.3261 -31.2561 -31.2494 -31.2348 -31.2113
-27.5780 -8.6315 -8.6300 -8.6293 -2.0387 -1.8330 -1.0886 -0.7782
-0.4796 -0.3198 0.5370 0.5434 0.6825 1.7843 1.9706 1.9866
5.5385 5.6014 5.9656 5.9848 6.0882 6.2906 6.4772 6.8634
7.0272 7.1556 7.2002 7.4233 7.4775 7.5552 7.7424 8.1694
8.3363 8.3800 8.4906 8.5253 8.8191 8.9008 9.0028 9.1374
9.2258 9.2473 9.5303 9.6487 9.6569 9.8023 9.8355 10.0252
10.2219 10.2765 10.6100 10.7808 12.3994 12.5136 12.5271 12.6591
12.8063 13.0056 13.3354 13.4720 13.5708 13.5810 13.7618 14.1027
14.1920 14.6819
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0092 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 4504 PWs) bands (ev):
-62.0966 -62.0966 -62.0966 -62.0966 -31.4046 -31.4046 -31.4046 -31.3446
-31.3446 -31.3443 -31.3443 -31.3443 -31.3022 -31.2414 -31.2414 -31.2414
-27.5781 -8.6296 -8.6296 -8.6296 -1.8223 -1.8223 -1.8223 -0.4450
0.0510 0.0510 0.0510 0.5840 0.5840 1.8938 1.8938 1.8938
5.2463 5.2463 5.2463 6.4187 6.4187 6.4190 6.4190 6.4190
6.5595 7.2527 7.2527 7.2527 7.8511 7.8511 7.8511 8.0583
8.0583 8.0583 8.3834 8.3834 8.8313 8.8313 8.8313 8.9888
9.7723 9.7723 9.7723 10.2249 10.2249 10.2249 10.3224 10.3224
10.5327 10.5327 10.5327 11.2183 12.0362 12.2003 12.2003 12.6638
12.6638 12.6638 13.5863 13.5863 13.5863 14.1025 14.1025 14.1026
14.2077 14.2077
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000-1.0000 ( 4508 PWs) bands (ev):
-62.1015 -62.1015 -62.1015 -62.0871 -31.4137 -31.4137 -31.4137 -31.3870
-31.3870 -31.3645 -31.3645 -31.3645 -31.2798 -31.2271 -31.2271 -31.2271
-27.5780 -8.6312 -8.6312 -8.6312 -1.7596 -1.7596 -0.9689 -0.9689
-0.9689 -0.6151 0.6704 0.6704 0.6704 2.0342 2.0342 2.0342
5.8660 5.8660 5.8660 6.0012 6.1819 6.1819 6.1819 6.5851
7.2399 7.2399 7.3090 7.3090 7.9416 8.1720 8.1720 8.3930
8.3930 8.3930 8.4316 8.4316 8.4316 8.9040 8.9040 8.9040
9.1595 9.1595 9.1595 9.3112 9.3112 9.3112 9.6449 9.7601
9.7601 10.2069 10.2069 10.2069 12.6539 12.6539 12.6539 13.0376
13.0376 13.0376 13.1261 13.1261 13.1261 14.3131 14.3131 14.4716
14.4716 14.4716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4417 PWs) bands (ev):
-62.0995 -62.0862 -62.0862 -62.0862 -31.3677 -31.3677 -31.3677 -31.3391
-31.3391 -31.2527 -31.2527 -31.2527 -31.2323 -31.1669 -31.1669 -31.1669
-27.5781 -8.6268 -8.6268 -8.6268 -2.9114 -0.9828 -0.9828 -0.0848
-0.0848 -0.0848 0.7827 0.7827 0.7827 1.0516 1.0516 1.0516
5.1096 5.1096 5.2221 6.2552 6.2552 6.2552 6.9062 6.9062
6.9062 7.4574 7.4574 7.4574 7.5314 7.9816 7.9816 8.5287
8.5287 8.5287 8.6458 8.6458 8.6458 9.0507 9.0507 9.0507
9.5174 9.5174 9.5174 9.6506 9.6506 9.6506 10.3842 10.3842
10.5462 10.5462 11.1533 12.0780 12.2358 12.2358 12.3367 12.3367
12.3367 12.5532 12.5532 12.5532 13.3548 13.3548 13.3548 14.1316
14.8246 14.8246
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.2500 0.2500 ( 4464 PWs) bands (ev):
-62.0950 -62.0943 -62.0926 -62.0926 -31.3752 -31.3717 -31.3658 -31.3474
-31.3317 -31.3234 -31.3136 -31.3116 -31.2658 -31.2237 -31.2192 -31.2132
-27.5781 -8.6293 -8.6279 -8.6271 -2.6910 -1.3080 -1.0206 -0.3033
-0.1795 -0.0111 0.3968 0.4435 0.7328 1.3936 1.5622 1.6038
5.2638 5.3191 5.6480 6.0975 6.1928 6.3043 6.3625 6.7204
6.8625 6.9114 7.1426 7.5820 7.6879 7.7714 8.0032 8.0138
8.3436 8.5758 8.8145 8.9339 9.0023 9.0410 9.2184 9.3361
9.3776 9.4857 9.6431 9.7420 9.8253 9.9333 9.9802 10.2725
10.3307 10.4100 10.8153 11.0208 12.0714 12.2365 12.3758 12.4618
12.5989 12.8541 12.9762 13.2496 13.3252 13.5808 13.7377 13.9206
14.1088 14.2718
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0385 0.0306 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.5000-0.5000 ( 4478 PWs) bands (ev):
-62.0977 -62.0977 -62.0919 -62.0918 -31.3872 -31.3799 -31.3672 -31.3640
-31.3502 -31.3423 -31.3324 -31.2924 -31.2658 -31.2617 -31.2315 -31.1990
-27.5781 -8.6318 -8.6290 -8.6273 -2.2079 -1.9241 -1.0531 -0.4589
-0.2299 0.0575 0.2180 0.3476 0.6928 1.6905 1.8698 1.9101
5.2989 5.3418 6.0659 6.1164 6.1699 6.3851 6.5908 6.6368
6.7056 6.7292 6.9424 6.9576 7.5510 7.8818 7.9927 8.0080
8.3382 8.3761 8.5665 8.5778 8.9936 9.0667 9.1202 9.3164
9.4844 9.6977 9.7848 9.8354 9.8848 10.0093 10.1818 10.3402
10.3957 10.3972 10.4040 10.9826 11.8017 12.1463 12.4990 12.6011
12.7558 13.0239 13.0747 13.8029 13.8154 13.8627 13.8755 14.1964
14.3440 14.4427
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.1639 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k =-0.2500 0.7500-0.5000 ( 4469 PWs) bands (ev):
-62.0963 -62.0941 -62.0929 -62.0929 -31.3712 -31.3693 -31.3609 -31.3515
-31.3401 -31.3393 -31.3282 -31.3085 -31.2560 -31.2396 -31.2296 -31.2088
-27.5781 -8.6310 -8.6292 -8.6278 -2.2931 -1.6780 -1.3119 -0.3029
-0.2158 -0.1041 0.1697 0.5563 0.6533 1.7207 1.8227 1.9052
5.2943 5.4450 5.6365 6.0231 6.1999 6.4705 6.5290 6.6339
6.6809 7.0975 7.3315 7.3668 7.4374 7.5925 7.7416 7.9902
8.2206 8.2930 8.5373 8.6798 8.7600 9.2882 9.3036 9.3679
9.4174 9.5662 9.6565 9.8057 9.8566 10.0258 10.1077 10.2703
10.4761 10.5304 10.5884 10.9437 12.0058 12.2335 12.4567 12.5418
12.7788 12.9400 13.0506 13.3960 13.4700 13.8810 14.0392 14.0781
14.2833 14.4693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.5030 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.5000 ( 4465 PWs) bands (ev):
-62.0961 -62.0961 -62.0933 -62.0903 -31.3929 -31.3584 -31.3516 -31.3508
-31.3469 -31.3276 -31.3206 -31.3194 -31.2517 -31.2277 -31.2220 -31.2217
-27.5781 -8.6296 -8.6290 -8.6289 -2.4844 -1.4628 -0.8975 -0.6292
-0.5594 -0.0862 0.4520 0.6455 0.6865 1.4752 1.7089 1.9311
5.2907 5.4857 6.0634 6.0647 6.1584 6.3346 6.4948 6.5055
6.7119 7.0939 7.2082 7.3479 7.4323 7.9585 8.1563 8.2639
8.3361 8.3653 8.5245 8.7780 8.8342 8.8748 8.9857 9.2376
9.3989 9.4171 9.4438 9.7042 9.8186 9.8455 9.8902 10.0573
10.4034 10.5439 10.7251 10.7538 12.0748 12.3051 12.5382 12.5885
12.9245 13.0510 13.1943 13.2788 13.4825 13.7479 13.8182 14.2124
14.2276 14.5731
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0003 1.0020 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.7500-0.2500 ( 4480 PWs) bands (ev):
-62.0977 -62.0961 -62.0961 -62.0907 -31.3826 -31.3761 -31.3689 -31.3597
-31.3574 -31.3493 -31.3362 -31.3260 -31.2560 -31.2494 -31.2348 -31.2112
-27.5780 -8.6315 -8.6300 -8.6293 -2.0387 -1.8331 -1.0886 -0.7783
-0.4796 -0.3199 0.5369 0.5434 0.6824 1.7842 1.9706 1.9865
5.5384 5.6014 5.9656 5.9848 6.0882 6.2906 6.4771 6.8633
7.0272 7.1556 7.2001 7.4232 7.4775 7.5552 7.7424 8.1694
8.3363 8.3799 8.4905 8.5253 8.8191 8.9007 9.0028 9.1374
9.2258 9.2473 9.5303 9.6487 9.6569 9.8023 9.8355 10.0251
10.2218 10.2765 10.6100 10.7808 12.3993 12.5136 12.5271 12.6591
12.8063 13.0056 13.3354 13.4720 13.5707 13.5809 13.7618 14.1027
14.1920 14.6818
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0091 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.5000-0.5000 0.5000 ( 4504 PWs) bands (ev):
-62.0966 -62.0966 -62.0966 -62.0966 -31.4046 -31.4046 -31.4046 -31.3446
-31.3446 -31.3443 -31.3443 -31.3443 -31.3022 -31.2413 -31.2413 -31.2413
-27.5781 -8.6296 -8.6296 -8.6296 -1.8224 -1.8224 -1.8224 -0.4451
0.0510 0.0510 0.0510 0.5839 0.5839 1.8937 1.8937 1.8937
5.2462 5.2462 5.2462 6.4186 6.4186 6.4189 6.4189 6.4189
6.5594 7.2527 7.2527 7.2527 7.8511 7.8511 7.8511 8.0583
8.0583 8.0583 8.3833 8.3833 8.8313 8.8313 8.8313 8.9887
9.7723 9.7723 9.7723 10.2249 10.2249 10.2249 10.3223 10.3223
10.5327 10.5327 10.5327 11.2182 12.0362 12.2003 12.2003 12.6638
12.6638 12.6638 13.5863 13.5863 13.5863 14.1025 14.1025 14.1025
14.2076 14.2076
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000-1.0000 ( 4508 PWs) bands (ev):
-62.1015 -62.1015 -62.1015 -62.0870 -31.4137 -31.4137 -31.4137 -31.3870
-31.3870 -31.3644 -31.3644 -31.3644 -31.2797 -31.2271 -31.2271 -31.2271
-27.5780 -8.6312 -8.6312 -8.6312 -1.7596 -1.7596 -0.9689 -0.9689
-0.9689 -0.6152 0.6703 0.6703 0.6703 2.0342 2.0342 2.0342
5.8660 5.8660 5.8660 6.0012 6.1818 6.1818 6.1818 6.5850
7.2399 7.2399 7.3090 7.3090 7.9415 8.1720 8.1720 8.3930
8.3930 8.3930 8.4315 8.4315 8.4315 8.9040 8.9040 8.9040
9.1595 9.1595 9.1595 9.3112 9.3112 9.3112 9.6449 9.7601
9.7601 10.2069 10.2069 10.2069 12.6538 12.6538 12.6538 13.0376
13.0376 13.0376 13.1261 13.1261 13.1261 14.3131 14.3131 14.4716
14.4716 14.4716
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 10.9534 ev
! total energy = -4212.48016548 Ry
Harris-Foulkes estimate = -4212.48016548 Ry
estimated scf accuracy < 2.2E-09 Ry
total all-electron energy = -109636.994478 Ry
The total energy is the sum of the following terms:
one-electron contribution = -385.95671324 Ry
hartree contribution = 265.96491255 Ry
xc contribution = -294.87808658 Ry
ewald contribution = -697.42518910 Ry
one-center paw contrib. = -3100.18451335 Ry
-> PAW hartree energy AE = 768.64250896 Ry
-> PAW hartree energy PS = -764.69741538 Ry
-> PAW xc energy AE = -3389.81264009 Ry
-> PAW xc energy PS = 285.68303316 Ry
-> total E_H with PAW = 269.91000613 Ry
-> total E_XC with PAW = -3399.00769351 Ry
smearing contrib. (-TS) = -0.00057576 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 13 iterations
Writing output data file temp/NdRu4As12.save/
init_run : 11.30s CPU 11.48s WALL ( 1 calls)
electrons : 315.34s CPU 318.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 8.52s CPU 8.57s WALL ( 1 calls)
wfcinit:atom : 0.06s CPU 0.05s WALL ( 16 calls)
wfcinit:wfcr : 7.88s CPU 7.92s WALL ( 16 calls)
potinit : 1.11s CPU 1.13s WALL ( 1 calls)
hinit0 : 1.36s CPU 1.41s WALL ( 1 calls)
Called by electrons:
c_bands : 265.24s CPU 266.86s WALL ( 13 calls)
sum_band : 33.41s CPU 34.01s WALL ( 13 calls)
v_of_rho : 0.58s CPU 0.58s WALL ( 14 calls)
v_h : 0.02s CPU 0.03s WALL ( 14 calls)
v_xc : 0.56s CPU 0.56s WALL ( 14 calls)
newd : 3.06s CPU 3.70s WALL ( 14 calls)
PAW_pot : 14.11s CPU 14.12s WALL ( 14 calls)
mix_rho : 0.18s CPU 0.18s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 1.74s CPU 1.77s WALL ( 432 calls)
cegterg : 260.24s CPU 261.82s WALL ( 208 calls)
Called by sum_band:
sum_band:bec : 0.05s CPU 0.06s WALL ( 208 calls)
addusdens : 3.89s CPU 4.47s WALL ( 13 calls)
Called by *egterg:
h_psi : 144.16s CPU 145.02s WALL ( 901 calls)
s_psi : 26.40s CPU 26.75s WALL ( 901 calls)
g_psi : 0.50s CPU 0.44s WALL ( 677 calls)
cdiaghg : 20.32s CPU 20.39s WALL ( 885 calls)
cegterg:over : 32.47s CPU 32.48s WALL ( 677 calls)
cegterg:upda : 20.47s CPU 20.43s WALL ( 677 calls)
cegterg:last : 10.66s CPU 10.67s WALL ( 208 calls)
Called by h_psi:
h_psi:calbec : 27.02s CPU 26.97s WALL ( 901 calls)
vloc_psi : 89.59s CPU 90.09s WALL ( 901 calls)
add_vuspsi : 26.73s CPU 26.81s WALL ( 901 calls)
General routines
calbec : 37.16s CPU 37.11s WALL ( 1109 calls)
fft : 0.13s CPU 0.17s WALL ( 96 calls)
ffts : 0.04s CPU 0.04s WALL ( 26 calls)
fftw : 98.82s CPU 99.16s WALL ( 104642 calls)
Parallel routines
PAW routines
PAW_pot : 14.11s CPU 14.12s WALL ( 14 calls)
PAW_symme : 0.04s CPU 0.04s WALL ( 27 calls)
PWSCF : 5m28.13s CPU 5m31.28s WALL
This run was terminated on: 20:19:27 29Aug2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=