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phonopy/example/Al-ABACUS/abacus-pw/disp-001/OUT.ABACUS/running_scf.log

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WELCOME TO ABACUS
'Atomic-orbital Based Ab-initio Computation at UStc'
Website: http://abacus.ustc.edu.cn/
Version: Parallel, in development
Processor Number is 8
Start Time is Mon Jul 18 11:26:18 2022
------------------------------------------------------------------------------------
READING GENERAL INFORMATION
global_out_dir = OUT.ABACUS/
global_in_card = INPUT
pseudo_dir =
orbital_dir =
pseudo_type = auto
DRANK = 1
DSIZE = 8
DCOLOR = 1
GRANK = 1
GSIZE = 1
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Reading atom information in unitcell: |
| From the input file and the structure file we know the number of |
| different elments in this unitcell, then we list the detail |
| information for each element, especially the zeta and polar atomic |
| orbital number for each element. The total atom number is counted. |
| We calculate the nearest atom distance for each atom and show the |
| Cartesian and Direct coordinates for each atom. We list the file |
| address for atomic orbitals. The volume and the lattice vectors |
| in real and reciprocal space is also shown. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
READING UNITCELL INFORMATION
ntype = 1
atom label for species 1 = Al
lattice constant (Bohr) = 1
lattice constant (Angstrom) = 0.529177
READING ATOM TYPE 1
atom label = Al
L=0, number of zeta = 1
L=1, number of zeta = 1
L=2, number of zeta = 1
number of atom for this type = 32
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
start magnetization = FALSE
TOTAL ATOM NUMBER = 32
DIRECT COORDINATES
atom x y z mag vx vy vz
taud_Al1 0.00130844 0 0 0 0 0 0
taud_Al2 0.5 0 0 0 0 0 0
taud_Al3 0 0.5 0 0 0 0 0
taud_Al4 0.5 0.5 0 0 0 0 0
taud_Al5 0 0 0.5 0 0 0 0
taud_Al6 0.5 0 0.5 0 0 0 0
taud_Al7 0 0.5 0.5 0 0 0 0
taud_Al8 0.5 0.5 0.5 0 0 0 0
taud_Al9 0 0.25 0.25 0 0 0 0
taud_Al10 0.5 0.25 0.25 0 0 0 0
taud_Al11 0 0.75 0.25 0 0 0 0
taud_Al12 0.5 0.75 0.25 0 0 0 0
taud_Al13 0 0.25 0.75 0 0 0 0
taud_Al14 0.5 0.25 0.75 0 0 0 0
taud_Al15 0 0.75 0.75 0 0 0 0
taud_Al16 0.5 0.75 0.75 0 0 0 0
taud_Al17 0.25 0 0.25 0 0 0 0
taud_Al18 0.75 0 0.25 0 0 0 0
taud_Al19 0.25 0.5 0.25 0 0 0 0
taud_Al20 0.75 0.5 0.25 0 0 0 0
taud_Al21 0.25 0 0.75 0 0 0 0
taud_Al22 0.75 0 0.75 0 0 0 0
taud_Al23 0.25 0.5 0.75 0 0 0 0
taud_Al24 0.75 0.5 0.75 0 0 0 0
taud_Al25 0.25 0.25 0 0 0 0 0
taud_Al26 0.75 0.25 0 0 0 0 0
taud_Al27 0.25 0.75 0 0 0 0 0
taud_Al28 0.75 0.75 0 0 0 0 0
taud_Al29 0.25 0.25 0.5 0 0 0 0
taud_Al30 0.75 0.25 0.5 0 0 0 0
taud_Al31 0.25 0.75 0.5 0 0 0 0
taud_Al32 0.75 0.75 0.5 0 0 0 0
Volume (Bohr^3) = 3571.32
Volume (A^3) = 529.214
Lattice vectors: (Cartesian coordinate: in unit of a_0)
+15.2854 +0 +0
+0 +15.2854 +0
+0 +0 +15.2854
Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
+0.065422 -0 +0
+0 +0.065422 -0
+0 -0 +0.065422
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Reading pseudopotentials files: |
| The pseudopotential file is in UPF format. The 'NC' indicates that |
| the type of pseudopotential is 'norm conserving'. Functional of |
| exchange and correlation is decided by 4 given parameters in UPF |
| file. We also read in the 'core correction' if there exists. |
| Also we can read the valence electrons number and the maximal |
| angular momentum used in this pseudopotential. We also read in the |
| trail wave function, trail atomic density and local-pseudopotential|
| on logrithmic grid. The non-local pseudopotential projector is also|
| read in if there is any. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
PAO radial cut off (Bohr) = 10
Read in pseudopotential file is Al.PD04.PBE.UPF
pseudopotential type = NC
exchange-correlation functional = PBE
nonlocal core correction = 1
valence electrons = 3
lmax = 2
number of zeta = 2
number of projectors = 6
L of projector = 0
L of projector = 0
L of projector = 1
L of projector = 1
L of projector = 2
L of projector = 2
initial pseudo atomic orbital number = 128
NLOCAL = 288
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of charge/potential: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charege/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane waves |
| is 'npw' in each processor. |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP THE PLANE WAVE BASIS
energy cutoff for charge/potential (unit:Ry) = 320
[fft grid for charge/potential] = 90, 90, 90
[fft grid division] = 1, 1, 1
[big fft grid for charge/potential] = 90, 90, 90
nbxx = 97200
nrxx = 97200
SETUP PLANE WAVES FOR CHARGE/POTENTIAL
number of plane waves = 345483
number of sticks = 5957
PARALLEL PW FOR CHARGE/POTENTIAL
PROC COLUMNS(POT) PW
1 744 43184
2 745 43187
3 745 43187
4 745 43187
5 745 43187
6 745 43187
7 744 43182
8 744 43182
--------------- sum -------------------
8 5957 345483
number of |g| = 1567
max |g| = 8.10212
min |g| = 0.00428004
SETUP THE ELECTRONS NUMBER
electron number of element Al = 3
total electron number of element Al = 96
occupied bands = 48
NBANDS = 58
DONE : SETUP UNITCELL Time : 0.0591838 (SEC)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup K-points |
| We setup the k-points according to input parameters. |
| The reduced k-points are set according to symmetry operations. |
| We treat the spin as another set of k-points. |
| |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP K-POINTS
nspin = 1
Input type of k points = Monkhorst-Pack(Gamma)
is_mp : 1
nkstot = 64
nkstot_ibz = 36
IBZ DirectX DirectY DirectZ Weight ibz2bz
1 0 0 0 0.015625 0
2 0.75 0 0 0.03125 1
3 0.5 0 0 0.015625 2
4 0 0.75 0 0.03125 4
5 0.75 0.75 0 0.03125 5
6 0.5 0.75 0 0.03125 6
7 0.25 0.75 0 0.03125 7
8 0 0.5 0 0.015625 8
9 0.75 0.5 0 0.03125 9
10 0.5 0.5 0 0.015625 10
11 0 0 0.75 0.03125 16
12 0.75 0 0.75 0.03125 17
13 0.5 0 0.75 0.03125 18
14 0.25 0 0.75 0.03125 19
15 0 0.75 0.75 0.03125 20
16 0.75 0.75 0.75 0.03125 21
17 0.5 0.75 0.75 0.03125 22
18 0.25 0.75 0.75 0.03125 23
19 0 0.5 0.75 0.03125 24
20 0.75 0.5 0.75 0.03125 25
21 0.5 0.5 0.75 0.03125 26
22 0.25 0.5 0.75 0.03125 27
23 0 0.25 0.75 0.03125 28
24 0.75 0.25 0.75 0.03125 29
25 0.5 0.25 0.75 0.03125 30
26 0.25 0.25 0.75 0.03125 31
27 0 0 0.5 0.015625 32
28 0.75 0 0.5 0.03125 33
29 0.5 0 0.5 0.015625 34
30 0 0.75 0.5 0.03125 36
31 0.75 0.75 0.5 0.03125 37
32 0.5 0.75 0.5 0.03125 38
33 0.25 0.75 0.5 0.03125 39
34 0 0.5 0.5 0.015625 40
35 0.75 0.5 0.5 0.03125 41
36 0.5 0.5 0.5 0.015625 42
nkstot now = 36
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0 0 0 0.015625
2 0.75 0 0 0.03125
3 0.5 0 0 0.015625
4 0 0.75 0 0.03125
5 0.75 0.75 0 0.03125
6 0.5 0.75 0 0.03125
7 0.25 0.75 0 0.03125
8 0 0.5 0 0.015625
9 0.75 0.5 0 0.03125
10 0.5 0.5 0 0.015625
11 0 0 0.75 0.03125
12 0.75 0 0.75 0.03125
13 0.5 0 0.75 0.03125
14 0.25 0 0.75 0.03125
15 0 0.75 0.75 0.03125
16 0.75 0.75 0.75 0.03125
17 0.5 0.75 0.75 0.03125
18 0.25 0.75 0.75 0.03125
19 0 0.5 0.75 0.03125
20 0.75 0.5 0.75 0.03125
21 0.5 0.5 0.75 0.03125
22 0.25 0.5 0.75 0.03125
23 0 0.25 0.75 0.03125
24 0.75 0.25 0.75 0.03125
25 0.5 0.25 0.75 0.03125
26 0.25 0.25 0.75 0.03125
27 0 0 0.5 0.015625
28 0.75 0 0.5 0.03125
29 0.5 0 0.5 0.015625
30 0 0.75 0.5 0.03125
31 0.75 0.75 0.5 0.03125
32 0.5 0.75 0.5 0.03125
33 0.25 0.75 0.5 0.03125
34 0 0.5 0.5 0.015625
35 0.75 0.5 0.5 0.03125
36 0.5 0.5 0.5 0.015625
k-point number in this process = 36
minimum distributed K point number = 36
KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT
1 0 0 0 0.03125
2 0.0490665 0 0 0.0625
3 0.032711 0 0 0.03125
4 0 0.0490665 0 0.0625
5 0.0490665 0.0490665 0 0.0625
6 0.032711 0.0490665 0 0.0625
7 0.0163555 0.0490665 0 0.0625
8 0 0.032711 0 0.03125
9 0.0490665 0.032711 0 0.0625
10 0.032711 0.032711 0 0.03125
11 0 0 0.0490665 0.0625
12 0.0490665 0 0.0490665 0.0625
13 0.032711 0 0.0490665 0.0625
14 0.0163555 0 0.0490665 0.0625
15 0 0.0490665 0.0490665 0.0625
16 0.0490665 0.0490665 0.0490665 0.0625
17 0.032711 0.0490665 0.0490665 0.0625
18 0.0163555 0.0490665 0.0490665 0.0625
19 0 0.032711 0.0490665 0.0625
20 0.0490665 0.032711 0.0490665 0.0625
21 0.032711 0.032711 0.0490665 0.0625
22 0.0163555 0.032711 0.0490665 0.0625
23 0 0.0163555 0.0490665 0.0625
24 0.0490665 0.0163555 0.0490665 0.0625
25 0.032711 0.0163555 0.0490665 0.0625
26 0.0163555 0.0163555 0.0490665 0.0625
27 0 0 0.032711 0.03125
28 0.0490665 0 0.032711 0.0625
29 0.032711 0 0.032711 0.03125
30 0 0.0490665 0.032711 0.0625
31 0.0490665 0.0490665 0.032711 0.0625
32 0.032711 0.0490665 0.032711 0.0625
33 0.0163555 0.0490665 0.032711 0.0625
34 0 0.032711 0.032711 0.03125
35 0.0490665 0.032711 0.032711 0.0625
36 0.032711 0.032711 0.032711 0.03125
KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
1 0 0 0 0.03125
2 0.75 0 0 0.0625
3 0.5 0 0 0.03125
4 0 0.75 0 0.0625
5 0.75 0.75 0 0.0625
6 0.5 0.75 0 0.0625
7 0.25 0.75 0 0.0625
8 0 0.5 0 0.03125
9 0.75 0.5 0 0.0625
10 0.5 0.5 0 0.03125
11 0 0 0.75 0.0625
12 0.75 0 0.75 0.0625
13 0.5 0 0.75 0.0625
14 0.25 0 0.75 0.0625
15 0 0.75 0.75 0.0625
16 0.75 0.75 0.75 0.0625
17 0.5 0.75 0.75 0.0625
18 0.25 0.75 0.75 0.0625
19 0 0.5 0.75 0.0625
20 0.75 0.5 0.75 0.0625
21 0.5 0.5 0.75 0.0625
22 0.25 0.5 0.75 0.0625
23 0 0.25 0.75 0.0625
24 0.75 0.25 0.75 0.0625
25 0.5 0.25 0.75 0.0625
26 0.25 0.25 0.75 0.0625
27 0 0 0.5 0.03125
28 0.75 0 0.5 0.0625
29 0.5 0 0.5 0.03125
30 0 0.75 0.5 0.0625
31 0.75 0.75 0.5 0.0625
32 0.5 0.75 0.5 0.0625
33 0.25 0.75 0.5 0.0625
34 0 0.5 0.5 0.03125
35 0.75 0.5 0.5 0.0625
36 0.5 0.5 0.5 0.03125
DONE : INIT K-POINTS Time : 0.076288 (SEC)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
| |
| Setup plane waves of wave functions: |
| Use the energy cutoff and the lattice vectors to generate the |
| dimensions of FFT grid. The number of FFT grid on each processor |
| is 'nrxx'. The number of plane wave basis in reciprocal space is |
| different for charege/potential and wave functions. We also set |
| the 'sticks' for the parallel of FFT. The number of plane wave of |
| each k-point is 'npwk[ik]' in each processor |
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
SETUP PLANE WAVES FOR WAVE FUNCTIONS
energy cutoff for wavefunc (unit:Ry) = 80
[fft grid for wave functions] = 90, 90, 90
number of plane waves = 51435
number of sticks = 1669
PARALLEL PW FOR WAVE FUNCTIONS
PROC COLUMNS(POT) PW
1 209 6431
2 209 6431
3 208 6428
4 208 6428
5 208 6430
6 209 6429
7 209 6429
8 209 6429
--------------- sum -------------------
8 1669 51435
DONE : INIT PLANEWAVE Time : 0.094386 (SEC)
DONE : INIT CHARGE Time : 0.134148 (SEC)
npwx = 5414
SETUP NONLOCAL PSEUDOPOTENTIALS IN PLANE WAVE BASIS
Al non-local projectors:
projector 1 L=0
projector 2 L=0
projector 3 L=1
projector 4 L=1
projector 5 L=2
projector 6 L=2
TOTAL NUMBER OF NONLOCAL PROJECTORS = 576
DONE : LOCAL POTENTIAL Time : 0.264493 (SEC)
Init Non-Local PseudoPotential table :
Init Non-Local-Pseudopotential done.
DONE : NON-LOCAL POTENTIAL Time : 0.274512 (SEC)
init_chg = atomic
DONE : INIT POTENTIAL Time : 0.360856 (SEC)
Make real space PAO into reciprocal space.
max mesh points in Pseudopotential = 1001
dq(describe PAO in reciprocal space) = 0.01
max q = 1078
number of pseudo atomic orbitals for Al is 2
the unit of pseudo atomic orbital is 1, renormalize to 1
the unit of pseudo atomic orbital is 0.999999, renormalize to 1
DONE : INIT BASIS Time : 13.3974 (SEC)
-------------------------------------------
SELF-CONSISTENT
-------------------------------------------
PW ALGORITHM --------------- ION= 1 ELEC= 1--------------------------------
Notice: Threshold on eigenvalues was too large.
hsover_error=0.96 > DRHO=0.179656
Origin diag_ethr = 0.01
New diag_ethr = 0.000187141
Density error is 0.180587192152
Error Threshold = 0.000187141277064
Energy Rydberg eV
E_KohnSham -148.339762319 -2018.2660075
E_Harris -148.386858649 -2018.90678595
E_Fermi +0.592678217218 +8.06380083464
PW ALGORITHM --------------- ION= 1 ELEC= 2--------------------------------
Density error is 0.0134262971101
Error Threshold = 0.000188111658492
Energy Rydberg eV
E_KohnSham -148.338820894 -2018.25319875
E_Harris -148.34255432 -2018.30399463
E_Fermi +0.590788250978 +8.03808652476
PW ALGORITHM --------------- ION= 1 ELEC= 3--------------------------------
Density error is 0.000169510952439
Error Threshold = 1.39857261563e-05
Energy Rydberg eV
E_KohnSham -148.339725376 -2018.26550486
E_Harris -148.339830743 -2018.26693846
E_Fermi +0.590336833193 +8.0319446707
PW ALGORITHM --------------- ION= 1 ELEC= 4--------------------------------
Density error is 0.000960544371386
Error Threshold = 1.76573908791e-07
Energy Rydberg eV
E_KohnSham -148.340249292 -2018.27263311
E_Harris -148.340682938 -2018.27853316
E_Fermi +0.589743294558 +8.02386916328
PW ALGORITHM --------------- ION= 1 ELEC= 5--------------------------------
Density error is 0.000943123789762
Error Threshold = 1.76573908791e-07
Energy Rydberg eV
E_KohnSham -148.340430842 -2018.27510322
E_Harris -148.340676762 -2018.27844914
E_Fermi +0.589757739714 +8.02406569971
PW ALGORITHM --------------- ION= 1 ELEC= 6--------------------------------
Density error is 3.79197476101e-05
Error Threshold = 1.76573908791e-07
Energy Rydberg eV
E_KohnSham -148.340544627 -2018.27665135
E_Harris -148.340558981 -2018.27684664
E_Fermi +0.58975961778 +8.02409125211
PW ALGORITHM --------------- ION= 1 ELEC= 7--------------------------------
Density error is 5.29270655488e-07
Error Threshold = 3.94997370938e-08
Energy Rydberg eV
E_KohnSham -148.34055172 -2018.27674785
E_Harris -148.340551919 -2018.27675056
E_Fermi +0.589757463469 +8.02406194121
PW ALGORITHM --------------- ION= 1 ELEC= 8--------------------------------
Density error is 5.19079271064e-07
Error Threshold = 5.51323599466e-10
Energy Rydberg eV
E_KohnSham -148.340557247 -2018.27682305
E_Harris -148.340557388 -2018.27682498
E_Fermi +0.589744738815 +8.0238888134
PW ALGORITHM --------------- ION= 1 ELEC= 9--------------------------------
Density error is 3.20019188724e-07
Error Threshold = 5.40707574025e-10
Energy Rydberg eV
E_KohnSham -148.340557276 -2018.27682346
E_Harris -148.340557359 -2018.27682458
E_Fermi +0.589744714086 +8.02388847695
PW ALGORITHM --------------- ION= 1 ELEC= 10--------------------------------
Density error is 4.51673064038e-08
Error Threshold = 3.33353321588e-10
Energy Rydberg eV
E_KohnSham -148.34055729 -2018.27682364
E_Harris -148.340557306 -2018.27682385
E_Fermi +0.589744729943 +8.0238886927
PW ALGORITHM --------------- ION= 1 ELEC= 11--------------------------------
Density error is 1.69621325275e-08
Error Threshold = 4.7049277504e-11
Energy Rydberg eV
E_KohnSham -148.340557305 -2018.27682385
E_Harris -148.340557308 -2018.27682389
E_Fermi +0.5897447376 +8.02388879687
PW ALGORITHM --------------- ION= 1 ELEC= 12--------------------------------
Density error is 5.60091661564e-09
Error Threshold = 1.76688880494e-11
Energy Rydberg eV
E_KohnSham -148.340557301 -2018.2768238
E_Harris -148.340557307 -2018.27682387
E_band +24.586879983 +334.521663811
E_one_elec +93.5008439235 +1272.14424517
E_Hartree +0.234405376459 +3.18924876167
E_xc -69.2963387382 -942.825057378
E_Ewald -172.771593065 -2350.67811822
E_demet -0.00787479840703 -0.107142128937
E_descf +0 +0
E_efield +0 +0
E_exx +0 +0
E_Fermi +0.589744744672 +8.02388889309
charge density convergence is achieved
final etot is -2018.2768238 eV
STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1
1/36 kpoint (Cartesian) = 0 0 0 (5389 pws)
1 -3.21609 0.0312500
2 -0.975320 0.0312500
3 -0.971498 0.0312500
4 -0.971494 0.0312500
5 -0.971492 0.0312500
6 -0.971492 0.0312500
7 -0.967686 0.0312500
8 1.23247 0.0312500
9 1.23708 0.0312500
10 1.23708 0.0312500
11 1.23877 0.0312500
12 1.23897 0.0312500
13 1.23897 0.0312500
14 1.23897 0.0312500
15 1.23898 0.0312500
16 1.23918 0.0312500
17 1.24087 0.0312500
18 1.24087 0.0312500
19 1.24550 0.0312500
20 3.31542 0.0312500
21 3.31546 0.0312500
22 3.31546 0.0312500
23 3.31546 0.0312500
24 3.53125 0.0312500
25 3.53125 0.0312500
26 3.53126 0.0312500
27 3.53131 0.0312500
28 4.98271 0.0312500
29 4.98271 0.0312500
30 4.98273 0.0312500
31 6.30729 0.0312500
32 6.30732 0.0312500
33 6.30733 0.0312500
34 7.05524 0.0312500
35 7.05524 0.0312500
36 7.05983 0.0312500
37 7.05983 0.0312500
38 7.05987 0.0312500
39 7.05988 0.0312500
40 7.05988 0.0312500
41 7.05992 0.0312500
42 7.05992 0.0312500
43 7.05993 0.0312500
44 7.06451 0.0312500
45 7.06451 0.0312500
46 8.07274 0.00955642
47 8.07704 0.00907246
48 8.07706 0.00907046
49 8.07706 0.00907046
50 8.07706 0.00907044
51 8.08130 0.00860442
52 9.00419 0.00000
53 9.00519 0.00000
54 9.00519 0.00000
55 9.00521 0.00000
56 9.00526 0.00000
57 9.00627 0.00000
58 9.13818 0.00000
2/36 kpoint (Cartesian) = 0.0490665 0.00000 0.00000 (5389 pws)
1 -3.07477 0.0625000
2 -1.94914 0.0625000
3 -0.832375 0.0625000
4 -0.832350 0.0625000
5 -0.832348 0.0625000
6 -0.832348 0.0625000
7 0.272767 0.0625000
8 0.276127 0.0625000
9 0.276129 0.0625000
10 0.276129 0.0625000
11 0.278301 0.0625000
12 1.37606 0.0625000
13 1.37607 0.0625000
14 1.37607 0.0625000
15 1.37607 0.0625000
16 2.46311 0.0625000
17 2.46510 0.0625000
18 2.46510 0.0625000
19 2.46621 0.0625000
20 2.46688 0.0625000
21 2.46800 0.0625000
22 2.46800 0.0625000
23 2.47002 0.0625000
24 3.51184 0.0625000
25 4.64189 0.0625000
26 4.64189 0.0625000
27 4.64190 0.0625000
28 4.64190 0.0625000
29 5.11232 0.0625000
30 5.11232 0.0625000
31 5.64052 0.0625000
32 5.64052 0.0625000
33 5.64052 0.0625000
34 5.64053 0.0625000
35 6.15024 0.0625000
36 6.15024 0.0625000
37 6.44377 0.0625000
38 6.44377 0.0625000
39 7.18989 0.0625000
40 7.18989 0.0625000
41 7.18991 0.0625000
42 7.18991 0.0625000
43 7.49335 0.0625000
44 7.49337 0.0625000
45 7.77921 0.0621568
46 7.77921 0.0621568
47 7.77922 0.0621567
48 7.77922 0.0621567
49 8.02299 0.0314821
50 8.22850 0.00104484
51 8.22850 0.00104484
52 8.23084 0.000983280
53 8.23085 0.000983141
54 8.23343 0.000918970
55 8.23343 0.000918970
56 8.60346 5.31047e-11
57 8.60347 5.30524e-11
58 8.60347 5.30524e-11
3/36 kpoint (Cartesian) = 0.0327110 0.00000 0.00000 (5400 pws)
1 -2.65329 0.0312500
2 -2.64997 0.0312500
3 -0.420057 0.0312500
4 -0.416731 0.0312500
5 -0.416730 0.0312500
6 -0.415923 0.0312500
7 -0.415457 0.0312500
8 -0.414645 0.0312500
9 -0.414645 0.0312500
10 -0.411346 0.0312500
11 1.77713 0.0312500
12 1.77965 0.0312500
13 1.78463 0.0312500
14 1.78503 0.0312500
15 1.78503 0.0312500
16 1.78589 0.0312500
17 1.78712 0.0312500
18 1.78797 0.0312500
19 1.78797 0.0312500
20 1.79056 0.0312500
21 3.94473 0.0312500
22 3.94473 0.0312500
23 3.94477 0.0312500
24 3.94543 0.0312500
25 3.94584 0.0312500
26 3.94655 0.0312500
27 3.94655 0.0312500
28 3.94655 0.0312500
29 5.49953 0.0312500
30 5.49953 0.0312500
31 5.50308 0.0312500
32 5.50308 0.0312500
33 6.10188 0.0312500
34 6.10188 0.0312500
35 6.10241 0.0312500
36 6.10278 0.0312500
37 6.10324 0.0312500
38 6.10362 0.0312500
39 6.10415 0.0312500
40 6.10415 0.0312500
41 6.84594 0.0312500
42 6.84707 0.0312500
43 6.84920 0.0312500
44 6.85035 0.0312500
45 7.57747 0.0312499
46 7.57747 0.0312499
47 7.57849 0.0312499
48 7.57991 0.0312499
49 7.58036 0.0312499
50 7.58178 0.0312499
51 7.58279 0.0312499
52 7.58279 0.0312499
53 9.05237 0.00000
54 9.05340 0.00000
55 9.05340 0.00000
56 9.05356 0.00000
57 9.05614 0.00000
58 9.05629 0.00000
4/36 kpoint (Cartesian) = 0.00000 0.0490665 0.00000 (5351 pws)
1 -3.07477 0.0625000
2 -1.94914 0.0625000
3 -0.835329 0.0625000
4 -0.832353 0.0625000
5 -0.832348 0.0625000
6 -0.829383 0.0625000
7 0.272944 0.0625000
8 0.275046 0.0625000
9 0.276124 0.0625000
10 0.276128 0.0625000
11 0.279200 0.0625000
12 1.37377 0.0625000
13 1.37483 0.0625000
14 1.37731 0.0625000
15 1.37838 0.0625000
16 2.46273 0.0625000
17 2.46495 0.0625000
18 2.46540 0.0625000
19 2.46622 0.0625000
20 2.46636 0.0625000
21 2.46822 0.0625000
22 2.46837 0.0625000
23 2.47015 0.0625000
24 3.51182 0.0625000
25 4.63955 0.0625000
26 4.64063 0.0625000
27 4.64316 0.0625000
28 4.64424 0.0625000
29 5.11232 0.0625000
30 5.11235 0.0625000
31 5.63735 0.0625000
32 5.64052 0.0625000
33 5.64052 0.0625000
34 5.64368 0.0625000
35 6.15023 0.0625000
36 6.15026 0.0625000
37 6.44375 0.0625000
38 6.44377 0.0625000
39 7.18705 0.0625000
40 7.18991 0.0625000
41 7.18993 0.0625000
42 7.19276 0.0625000
43 7.49334 0.0625000
44 7.49337 0.0625000
45 7.77665 0.0621821
46 7.77795 0.0621694
47 7.78047 0.0621437
48 7.78179 0.0621295
49 8.02296 0.0314899
50 8.22757 0.00107036
51 8.23082 0.000983838
52 8.23088 0.000982449
53 8.23104 0.000978311
54 8.23110 0.000976764
55 8.23420 0.000900315
56 8.60098 6.22544e-11
57 8.60347 5.30620e-11
58 8.60593 4.52930e-11
5/36 kpoint (Cartesian) = 0.0490665 0.0490665 0.00000 (5390 pws)
1 -2.93359 0.0625000
2 -1.81025 0.0625000
3 -1.80786 0.0625000
4 -0.694712 0.0625000
5 -0.693333 0.0625000
6 -0.691791 0.0625000
7 0.409982 0.0625000
8 0.413077 0.0625000
9 0.413418 0.0625000
10 0.413791 0.0625000
11 0.414844 0.0625000
12 0.417156 0.0625000
13 1.51038 0.0625000
14 1.51190 0.0625000
15 1.51338 0.0625000
16 1.51470 0.0625000
17 2.60025 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60365 0.0625000
21 3.57738 0.0625000
22 3.57741 0.0625000
23 3.64550 0.0625000
24 3.64651 0.0625000
25 3.68205 0.0625000
26 3.80695 0.0625000
27 3.80700 0.0625000
28 4.71355 0.0625000
29 4.71599 0.0625000
30 5.24195 0.0625000
31 5.65520 0.0625000
32 5.65521 0.0625000
33 5.84357 0.0625000
34 5.84358 0.0625000
35 5.91364 0.0625000
36 5.91365 0.0625000
37 6.27875 0.0625000
38 6.28145 0.0625000
39 6.57800 0.0625000
40 6.78491 0.0625000
41 6.78689 0.0625000
42 6.85313 0.0625000
43 6.85413 0.0625000
44 6.85559 0.0625000
45 6.85666 0.0625000
46 7.31989 0.0625000
47 7.75306 0.0623476
48 7.75445 0.0623406
49 8.15273 0.00564098
50 8.15386 0.00552170
51 8.35991 1.49443e-05
52 8.36268 1.34108e-05
53 8.80299 1.73472e-17
54 8.95997 0.00000
55 8.96112 0.00000
56 8.96132 0.00000
57 8.96241 0.00000
58 9.40233 0.00000
6/36 kpoint (Cartesian) = 0.0327110 0.0490665 0.00000 (5386 pws)
1 -2.51253 0.0625000
2 -2.50920 0.0625000
3 -1.39126 0.0625000
4 -1.38793 0.0625000
5 -0.279357 0.0625000
6 -0.278098 0.0625000
7 -0.276011 0.0625000
8 -0.274768 0.0625000
9 0.823858 0.0625000
10 0.825460 0.0625000
11 0.826318 0.0625000
12 0.827403 0.0625000
13 0.828413 0.0625000
14 0.829868 0.0625000
15 1.91516 0.0625000
16 1.91663 0.0625000
17 3.00159 0.0625000
18 3.00296 0.0625000
19 3.00520 0.0625000
20 3.00627 0.0625000
21 3.00831 0.0625000
22 3.00975 0.0625000
23 4.04609 0.0625000
24 4.04950 0.0625000
25 4.07706 0.0625000
26 4.07751 0.0625000
27 4.07853 0.0625000
28 4.07891 0.0625000
29 5.14330 0.0625000
30 5.14473 0.0625000
31 5.16999 0.0625000
32 5.17013 0.0625000
33 5.17154 0.0625000
34 5.17165 0.0625000
35 5.62927 0.0625000
36 5.63282 0.0625000
37 6.19236 0.0625000
38 6.19355 0.0625000
39 6.19577 0.0625000
40 6.19697 0.0625000
41 6.66806 0.0625000
42 6.67163 0.0625000
43 6.96127 0.0625000
44 6.96448 0.0625000
45 7.29540 0.0625000
46 7.29559 0.0625000
47 7.29700 0.0625000
48 7.29719 0.0625000
49 8.13120 0.00827106
50 8.13438 0.00783668
51 8.34357 2.78421e-05
52 8.34532 2.60781e-05
53 8.53453 3.46814e-09
54 8.53793 2.85591e-09
55 8.75020 1.36696e-15
56 8.75381 1.02349e-15
57 9.79357 0.00000
58 9.79601 0.00000
7/36 kpoint (Cartesian) = 0.0163555 0.0490665 0.00000 (5362 pws)
1 -2.93359 0.0625000
2 -1.81025 0.0625000
3 -1.80786 0.0625000
4 -0.694712 0.0625000
5 -0.693333 0.0625000
6 -0.691791 0.0625000
7 0.409982 0.0625000
8 0.413077 0.0625000
9 0.413418 0.0625000
10 0.413791 0.0625000
11 0.414844 0.0625000
12 0.417156 0.0625000
13 1.51038 0.0625000
14 1.51190 0.0625000
15 1.51338 0.0625000
16 1.51470 0.0625000
17 2.60025 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60365 0.0625000
21 3.57738 0.0625000
22 3.57741 0.0625000
23 3.64550 0.0625000
24 3.64651 0.0625000
25 3.68205 0.0625000
26 3.80695 0.0625000
27 3.80700 0.0625000
28 4.71355 0.0625000
29 4.71599 0.0625000
30 5.24195 0.0625000
31 5.65520 0.0625000
32 5.65521 0.0625000
33 5.84357 0.0625000
34 5.84358 0.0625000
35 5.91364 0.0625000
36 5.91365 0.0625000
37 6.27875 0.0625000
38 6.28145 0.0625000
39 6.57800 0.0625000
40 6.78491 0.0625000
41 6.78689 0.0625000
42 6.85313 0.0625000
43 6.85413 0.0625000
44 6.85559 0.0625000
45 6.85666 0.0625000
46 7.31989 0.0625000
47 7.75306 0.0623476
48 7.75445 0.0623406
49 8.15273 0.00564098
50 8.15386 0.00552170
51 8.35991 1.49443e-05
52 8.36268 1.34108e-05
53 8.80299 1.73472e-17
54 8.95997 0.00000
55 8.96112 0.00000
56 8.96132 0.00000
57 8.96241 0.00000
58 9.40233 0.00000
8/36 kpoint (Cartesian) = 0.00000 0.0327110 0.00000 (5386 pws)
1 -2.65165 0.0312500
2 -2.65161 0.0312500
3 -0.421149 0.0312500
4 -0.416205 0.0312500
5 -0.415704 0.0312500
6 -0.415701 0.0312500
7 -0.415682 0.0312500
8 -0.415676 0.0312500
9 -0.415141 0.0312500
10 -0.410272 0.0312500
11 1.77806 0.0312500
12 1.77931 0.0312500
13 1.78347 0.0312500
14 1.78425 0.0312500
15 1.78601 0.0312500
16 1.78626 0.0312500
17 1.78677 0.0312500
18 1.78719 0.0312500
19 1.78873 0.0312500
20 1.79094 0.0312500
21 3.94230 0.0312500
22 3.94284 0.0312500
23 3.94563 0.0312500
24 3.94564 0.0312500
25 3.94564 0.0312500
26 3.94564 0.0312500
27 3.94845 0.0312500
28 3.94897 0.0312500
29 5.50128 0.0312500
30 5.50133 0.0312500
31 5.50133 0.0312500
32 5.50133 0.0312500
33 6.09982 0.0312500
34 6.10138 0.0312500
35 6.10160 0.0312500
36 6.10188 0.0312500
37 6.10415 0.0312500
38 6.10443 0.0312500
39 6.10465 0.0312500
40 6.10621 0.0312500
41 6.84808 0.0312500
42 6.84813 0.0312500
43 6.84814 0.0312500
44 6.84815 0.0312500
45 7.57485 0.0312500
46 7.57968 0.0312499
47 7.58011 0.0312499
48 7.58014 0.0312499
49 7.58015 0.0312499
50 7.58019 0.0312499
51 7.58061 0.0312499
52 7.58540 0.0312499
53 9.05055 0.00000
54 9.05435 0.00000
55 9.05483 0.00000
56 9.05485 0.00000
57 9.05487 0.00000
58 9.05487 0.00000
9/36 kpoint (Cartesian) = 0.0490665 0.0327110 0.00000 (5406 pws)
1 -2.51089 0.0625000
2 -2.51085 0.0625000
3 -1.38961 0.0625000
4 -1.38958 0.0625000
5 -0.277091 0.0625000
6 -0.277068 0.0625000
7 -0.277043 0.0625000
8 -0.277042 0.0625000
9 0.823169 0.0625000
10 0.825837 0.0625000
11 0.827354 0.0625000
12 0.827377 0.0625000
13 0.827491 0.0625000
14 0.830124 0.0625000
15 1.91588 0.0625000
16 1.91589 0.0625000
17 3.00175 0.0625000
18 3.00225 0.0625000
19 3.00728 0.0625000
20 3.00731 0.0625000
21 3.00751 0.0625000
22 3.00800 0.0625000
23 4.04767 0.0625000
24 4.04779 0.0625000
25 4.07798 0.0625000
26 4.07799 0.0625000
27 4.07801 0.0625000
28 4.07814 0.0625000
29 5.14379 0.0625000
30 5.14394 0.0625000
31 5.17082 0.0625000
32 5.17083 0.0625000
33 5.17092 0.0625000
34 5.17105 0.0625000
35 5.63100 0.0625000
36 5.63105 0.0625000
37 6.19466 0.0625000
38 6.19467 0.0625000
39 6.19468 0.0625000
40 6.19468 0.0625000
41 6.66984 0.0625000
42 6.66986 0.0625000
43 6.96286 0.0625000
44 6.96289 0.0625000
45 7.29629 0.0625000
46 7.29629 0.0625000
47 7.29630 0.0625000
48 7.29630 0.0625000
49 8.13278 0.00805251
50 8.13280 0.00805037
51 8.34444 2.69566e-05
52 8.34444 2.69525e-05
53 8.53623 3.14805e-09
54 8.53624 3.14555e-09
55 8.75200 1.18308e-15
56 8.75202 1.17961e-15
57 9.79477 0.00000
58 9.79478 0.00000
10/36 kpoint (Cartesian) = 0.0327110 0.0327110 0.00000 (5377 pws)
1 -2.09225 0.0312500
2 -2.08983 0.0312500
3 -2.08889 0.0312500
4 -2.08653 0.0312500
5 0.134071 0.0312500
6 0.136314 0.0312500
7 0.137488 0.0312500
8 0.137762 0.0312500
9 0.138429 0.0312500
10 0.138701 0.0312500
11 0.139829 0.0312500
12 0.142043 0.0312500
13 2.32013 0.0312500
14 2.32207 0.0312500
15 2.32394 0.0312500
16 2.32427 0.0312500
17 2.32442 0.0312500
18 2.32472 0.0312500
19 2.32661 0.0312500
20 2.32857 0.0312500
21 4.35862 0.0312500
22 4.36036 0.0312500
23 4.36110 0.0312500
24 4.36159 0.0312500
25 4.36180 0.0312500
26 4.36231 0.0312500
27 4.36301 0.0312500
28 4.36470 0.0312500
29 4.61967 0.0312500
30 4.61997 0.0312500
31 4.62074 0.0312500
32 4.62173 0.0312500
33 4.62188 0.0312500
34 4.62284 0.0312500
35 4.62372 0.0312500
36 4.62394 0.0312500
37 6.01725 0.0312500
38 6.01996 0.0312500
39 6.02083 0.0312500
40 6.02350 0.0312500
41 6.54511 0.0312500
42 6.54609 0.0312500
43 6.54712 0.0312500
44 6.54811 0.0312500
45 7.50543 0.0312500
46 7.50671 0.0312500
47 7.50807 0.0312500
48 7.50932 0.0312500
49 8.73575 2.14065e-15
50 8.73674 1.97932e-15
51 8.73689 1.95677e-15
52 8.73729 1.89605e-15
53 8.73817 1.77115e-15
54 8.73856 1.71738e-15
55 8.73871 1.69656e-15
56 8.73969 1.56992e-15
57 10.1800 0.00000
58 10.1840 0.00000
11/36 kpoint (Cartesian) = 0.00000 0.00000 0.0490665 (5368 pws)
1 -3.07477 0.0625000
2 -1.94914 0.0625000
3 -0.835331 0.0625000
4 -0.832352 0.0625000
5 -0.832348 0.0625000
6 -0.829382 0.0625000
7 0.272942 0.0625000
8 0.275045 0.0625000
9 0.276124 0.0625000
10 0.276128 0.0625000
11 0.279201 0.0625000
12 1.37377 0.0625000
13 1.37483 0.0625000
14 1.37731 0.0625000
15 1.37838 0.0625000
16 2.46273 0.0625000
17 2.46495 0.0625000
18 2.46540 0.0625000
19 2.46623 0.0625000
20 2.46636 0.0625000
21 2.46822 0.0625000
22 2.46837 0.0625000
23 2.47015 0.0625000
24 3.51182 0.0625000
25 4.63955 0.0625000
26 4.64063 0.0625000
27 4.64316 0.0625000
28 4.64424 0.0625000
29 5.11232 0.0625000
30 5.11235 0.0625000
31 5.63734 0.0625000
32 5.64052 0.0625000
33 5.64052 0.0625000
34 5.64368 0.0625000
35 6.15023 0.0625000
36 6.15026 0.0625000
37 6.44375 0.0625000
38 6.44377 0.0625000
39 7.18705 0.0625000
40 7.18991 0.0625000
41 7.18993 0.0625000
42 7.19277 0.0625000
43 7.49334 0.0625000
44 7.49337 0.0625000
45 7.77665 0.0621821
46 7.77795 0.0621694
47 7.78047 0.0621437
48 7.78179 0.0621295
49 8.02296 0.0314899
50 8.22757 0.00107038
51 8.23082 0.000983837
52 8.23088 0.000982449
53 8.23104 0.000978305
54 8.23110 0.000976764
55 8.23420 0.000900305
56 8.60098 6.22570e-11
57 8.60347 5.30621e-11
58 8.60593 4.52905e-11
12/36 kpoint (Cartesian) = 0.0490665 0.00000 0.0490665 (5391 pws)
1 -2.93359 0.0625000
2 -1.81025 0.0625000
3 -1.80786 0.0625000
4 -0.694712 0.0625000
5 -0.693333 0.0625000
6 -0.691791 0.0625000
7 0.409983 0.0625000
8 0.413076 0.0625000
9 0.413418 0.0625000
10 0.413791 0.0625000
11 0.414843 0.0625000
12 0.417155 0.0625000
13 1.51038 0.0625000
14 1.51190 0.0625000
15 1.51338 0.0625000
16 1.51470 0.0625000
17 2.60025 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60365 0.0625000
21 3.57738 0.0625000
22 3.57741 0.0625000
23 3.64550 0.0625000
24 3.64651 0.0625000
25 3.68205 0.0625000
26 3.80695 0.0625000
27 3.80700 0.0625000
28 4.71355 0.0625000
29 4.71599 0.0625000
30 5.24195 0.0625000
31 5.65520 0.0625000
32 5.65521 0.0625000
33 5.84357 0.0625000
34 5.84358 0.0625000
35 5.91364 0.0625000
36 5.91365 0.0625000
37 6.27875 0.0625000
38 6.28145 0.0625000
39 6.57800 0.0625000
40 6.78491 0.0625000
41 6.78689 0.0625000
42 6.85313 0.0625000
43 6.85414 0.0625000
44 6.85559 0.0625000
45 6.85666 0.0625000
46 7.31989 0.0625000
47 7.75306 0.0623476
48 7.75445 0.0623406
49 8.15273 0.00564098
50 8.15386 0.00552170
51 8.35991 1.49437e-05
52 8.36268 1.34113e-05
53 8.80299 1.73472e-17
54 8.95997 0.00000
55 8.96112 0.00000
56 8.96132 0.00000
57 8.96241 0.00000
58 9.40233 0.00000
13/36 kpoint (Cartesian) = 0.0327110 0.00000 0.0490665 (5398 pws)
1 -2.51253 0.0625000
2 -2.50920 0.0625000
3 -1.39126 0.0625000
4 -1.38793 0.0625000
5 -0.279358 0.0625000
6 -0.278098 0.0625000
7 -0.276011 0.0625000
8 -0.274768 0.0625000
9 0.823858 0.0625000
10 0.825460 0.0625000
11 0.826318 0.0625000
12 0.827403 0.0625000
13 0.828413 0.0625000
14 0.829868 0.0625000
15 1.91516 0.0625000
16 1.91663 0.0625000
17 3.00159 0.0625000
18 3.00297 0.0625000
19 3.00520 0.0625000
20 3.00627 0.0625000
21 3.00831 0.0625000
22 3.00975 0.0625000
23 4.04609 0.0625000
24 4.04950 0.0625000
25 4.07706 0.0625000
26 4.07751 0.0625000
27 4.07853 0.0625000
28 4.07891 0.0625000
29 5.14330 0.0625000
30 5.14473 0.0625000
31 5.16999 0.0625000
32 5.17013 0.0625000
33 5.17154 0.0625000
34 5.17165 0.0625000
35 5.62927 0.0625000
36 5.63282 0.0625000
37 6.19236 0.0625000
38 6.19355 0.0625000
39 6.19577 0.0625000
40 6.19697 0.0625000
41 6.66806 0.0625000
42 6.67163 0.0625000
43 6.96127 0.0625000
44 6.96448 0.0625000
45 7.29540 0.0625000
46 7.29559 0.0625000
47 7.29700 0.0625000
48 7.29719 0.0625000
49 8.13120 0.00827106
50 8.13438 0.00783668
51 8.34357 2.78421e-05
52 8.34532 2.60781e-05
53 8.53453 3.46814e-09
54 8.53793 2.85591e-09
55 8.75020 1.36696e-15
56 8.75381 1.02349e-15
57 9.79357 0.00000
58 9.79601 0.00000
14/36 kpoint (Cartesian) = 0.0163555 0.00000 0.0490665 (5381 pws)
1 -2.93359 0.0625000
2 -1.81025 0.0625000
3 -1.80786 0.0625000
4 -0.694712 0.0625000
5 -0.693333 0.0625000
6 -0.691791 0.0625000
7 0.409983 0.0625000
8 0.413076 0.0625000
9 0.413418 0.0625000
10 0.413791 0.0625000
11 0.414843 0.0625000
12 0.417155 0.0625000
13 1.51038 0.0625000
14 1.51190 0.0625000
15 1.51338 0.0625000
16 1.51470 0.0625000
17 2.60025 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60365 0.0625000
21 3.57738 0.0625000
22 3.57741 0.0625000
23 3.64550 0.0625000
24 3.64651 0.0625000
25 3.68205 0.0625000
26 3.80695 0.0625000
27 3.80700 0.0625000
28 4.71355 0.0625000
29 4.71599 0.0625000
30 5.24195 0.0625000
31 5.65520 0.0625000
32 5.65521 0.0625000
33 5.84357 0.0625000
34 5.84358 0.0625000
35 5.91364 0.0625000
36 5.91365 0.0625000
37 6.27875 0.0625000
38 6.28145 0.0625000
39 6.57800 0.0625000
40 6.78491 0.0625000
41 6.78689 0.0625000
42 6.85313 0.0625000
43 6.85414 0.0625000
44 6.85559 0.0625000
45 6.85666 0.0625000
46 7.31989 0.0625000
47 7.75306 0.0623476
48 7.75445 0.0623406
49 8.15273 0.00564098
50 8.15386 0.00552170
51 8.35991 1.49437e-05
52 8.36268 1.34113e-05
53 8.80299 1.73472e-17
54 8.95997 0.00000
55 8.96112 0.00000
56 8.96132 0.00000
57 8.96241 0.00000
58 9.40233 0.00000
15/36 kpoint (Cartesian) = 0.00000 0.0490665 0.0490665 (5357 pws)
1 -2.93359 0.0625000
2 -1.80907 0.0625000
3 -1.80905 0.0625000
4 -0.695595 0.0625000
5 -0.693226 0.0625000
6 -0.691013 0.0625000
7 0.410138 0.0625000
8 0.412596 0.0625000
9 0.413410 0.0625000
10 0.413610 0.0625000
11 0.414931 0.0625000
12 0.417593 0.0625000
13 1.51073 0.0625000
14 1.51179 0.0625000
15 1.51244 0.0625000
16 1.51539 0.0625000
17 2.59912 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60479 0.0625000
21 3.57736 0.0625000
22 3.57741 0.0625000
23 3.64598 0.0625000
24 3.64602 0.0625000
25 3.68205 0.0625000
26 3.80697 0.0625000
27 3.80699 0.0625000
28 4.71475 0.0625000
29 4.71476 0.0625000
30 5.24198 0.0625000
31 5.65518 0.0625000
32 5.65520 0.0625000
33 5.84174 0.0625000
34 5.84541 0.0625000
35 5.91365 0.0625000
36 5.91367 0.0625000
37 6.28010 0.0625000
38 6.28013 0.0625000
39 6.57800 0.0625000
40 6.78591 0.0625000
41 6.78592 0.0625000
42 6.85189 0.0625000
43 6.85406 0.0625000
44 6.85567 0.0625000
45 6.85785 0.0625000
46 7.31992 0.0625000
47 7.75373 0.0623443
48 7.75374 0.0623442
49 8.15327 0.00558406
50 8.15329 0.00558203
51 8.36130 1.41567e-05
52 8.36135 1.41269e-05
53 8.80298 1.73472e-17
54 8.95878 0.00000
55 8.95974 0.00000
56 8.96268 0.00000
57 8.96362 0.00000
58 9.07622 0.00000
16/36 kpoint (Cartesian) = 0.0490665 0.0490665 0.0490665 (5394 pws)
1 -2.79255 0.0625000
2 -1.67080 0.0625000
3 -1.66910 0.0625000
4 -1.66742 0.0625000
5 -0.555948 0.0625000
6 -0.554251 0.0625000
7 -0.552562 0.0625000
8 0.548755 0.0625000
9 0.550694 0.0625000
10 0.551613 0.0625000
11 0.553343 0.0625000
12 1.64572 0.0625000
13 1.64744 0.0625000
14 1.64859 0.0625000
15 1.64859 0.0625000
16 1.64974 0.0625000
17 1.65147 0.0625000
18 2.73608 0.0625000
19 2.73682 0.0625000
20 2.73757 0.0625000
21 3.77930 0.0625000
22 3.78002 0.0625000
23 3.78072 0.0625000
24 3.81316 0.0625000
25 3.81487 0.0625000
26 3.81663 0.0625000
27 4.84288 0.0625000
28 4.84452 0.0625000
29 4.84582 0.0625000
30 4.84582 0.0625000
31 4.84709 0.0625000
32 4.84875 0.0625000
33 4.90836 0.0625000
34 4.90916 0.0625000
35 4.90989 0.0625000
36 5.92851 0.0625000
37 5.93024 0.0625000
38 5.93200 0.0625000
39 6.97480 0.0625000
40 6.97525 0.0625000
41 6.97668 0.0625000
42 6.97669 0.0625000
43 6.97812 0.0625000
44 6.97856 0.0625000
45 7.03932 0.0625000
46 8.03803 0.0275988
47 8.03872 0.0274211
48 8.03999 0.0270966
49 8.03999 0.0270955
50 8.04126 0.0267734
51 8.04195 0.0265957
52 8.27677 0.000268006
53 8.27762 0.000261101
54 8.27848 0.000254315
55 9.35912 0.00000
56 9.35956 0.00000
57 9.36087 0.00000
58 9.36088 0.00000
17/36 kpoint (Cartesian) = 0.0327110 0.0490665 0.0490665 (5401 pws)
1 -2.37190 0.0625000
2 -2.36858 0.0625000
3 -1.25274 0.0625000
4 -1.25068 0.0625000
5 -1.24940 0.0625000
6 -1.24735 0.0625000
7 -0.139976 0.0625000
8 -0.136638 0.0625000
9 0.960666 0.0625000
10 0.962741 0.0625000
11 0.964028 0.0625000
12 0.966084 0.0625000
13 2.05058 0.0625000
14 2.05244 0.0625000
15 2.05664 0.0625000
16 2.05694 0.0625000
17 2.05959 0.0625000
18 2.06061 0.0625000
19 3.13659 0.0625000
20 3.13694 0.0625000
21 3.13804 0.0625000
22 3.13841 0.0625000
23 4.09991 0.0625000
24 4.10107 0.0625000
25 4.17936 0.0625000
26 4.17972 0.0625000
27 4.18277 0.0625000
28 4.18315 0.0625000
29 4.35197 0.0625000
30 4.35270 0.0625000
31 5.13774 0.0625000
32 5.13842 0.0625000
33 5.13925 0.0625000
34 5.13993 0.0625000
35 5.40626 0.0625000
36 5.40667 0.0625000
37 5.40734 0.0625000
38 5.40778 0.0625000
39 6.36591 0.0625000
40 6.36663 0.0625000
41 6.36748 0.0625000
42 6.36819 0.0625000
43 7.37650 0.0625000
44 7.37730 0.0625000
45 7.37999 0.0625000
46 7.38078 0.0625000
47 8.32027 6.45416e-05
48 8.32058 6.38545e-05
49 8.32064 6.37199e-05
50 8.32097 6.29831e-05
51 8.48241 5.87385e-08
52 8.48406 5.39415e-08
53 8.80881 1.04083e-17
54 8.80981 1.04083e-17
55 8.81071 1.04083e-17
56 8.81171 6.93889e-18
57 9.47262 0.00000
58 9.47318 0.00000
18/36 kpoint (Cartesian) = 0.0163555 0.0490665 0.0490665 (5367 pws)
1 -2.79255 0.0625000
2 -1.67080 0.0625000
3 -1.66910 0.0625000
4 -1.66742 0.0625000
5 -0.555948 0.0625000
6 -0.554251 0.0625000
7 -0.552562 0.0625000
8 0.548755 0.0625000
9 0.550694 0.0625000
10 0.551613 0.0625000
11 0.553343 0.0625000
12 1.64572 0.0625000
13 1.64744 0.0625000
14 1.64859 0.0625000
15 1.64859 0.0625000
16 1.64974 0.0625000
17 1.65147 0.0625000
18 2.73608 0.0625000
19 2.73682 0.0625000
20 2.73757 0.0625000
21 3.77930 0.0625000
22 3.78002 0.0625000
23 3.78072 0.0625000
24 3.81316 0.0625000
25 3.81487 0.0625000
26 3.81663 0.0625000
27 4.84288 0.0625000
28 4.84452 0.0625000
29 4.84582 0.0625000
30 4.84582 0.0625000
31 4.84709 0.0625000
32 4.84875 0.0625000
33 4.90836 0.0625000
34 4.90916 0.0625000
35 4.90989 0.0625000
36 5.92851 0.0625000
37 5.93024 0.0625000
38 5.93200 0.0625000
39 6.97480 0.0625000
40 6.97525 0.0625000
41 6.97668 0.0625000
42 6.97669 0.0625000
43 6.97812 0.0625000
44 6.97856 0.0625000
45 7.03932 0.0625000
46 8.03803 0.0275988
47 8.03872 0.0274211
48 8.03999 0.0270966
49 8.03999 0.0270955
50 8.04126 0.0267734
51 8.04195 0.0265957
52 8.27677 0.000268006
53 8.27762 0.000261101
54 8.27848 0.000254315
55 9.35912 0.00000
56 9.35956 0.00000
57 9.36087 0.00000
58 9.36088 0.00000
19/36 kpoint (Cartesian) = 0.00000 0.0327110 0.0490665 (5366 pws)
1 -2.51088 0.0625000
2 -2.51085 0.0625000
3 -1.38962 0.0625000
4 -1.38958 0.0625000
5 -0.280185 0.0625000
6 -0.277458 0.0625000
7 -0.276626 0.0625000
8 -0.273956 0.0625000
9 0.823652 0.0625000
10 0.825925 0.0625000
11 0.826246 0.0625000
12 0.826975 0.0625000
13 0.827806 0.0625000
14 0.830745 0.0625000
15 1.91588 0.0625000
16 1.91589 0.0625000
17 3.00213 0.0625000
18 3.00242 0.0625000
19 3.00440 0.0625000
20 3.00690 0.0625000
21 3.00774 0.0625000
22 3.01049 0.0625000
23 4.04776 0.0625000
24 4.04783 0.0625000
25 4.07589 0.0625000
26 4.07651 0.0625000
27 4.07951 0.0625000
28 4.08008 0.0625000
29 5.14395 0.0625000
30 5.14400 0.0625000
31 5.16872 0.0625000
32 5.16933 0.0625000
33 5.17233 0.0625000
34 5.17299 0.0625000
35 5.63106 0.0625000
36 5.63107 0.0625000
37 6.19132 0.0625000
38 6.19427 0.0625000
39 6.19508 0.0625000
40 6.19797 0.0625000
41 6.66985 0.0625000
42 6.66987 0.0625000
43 6.96285 0.0625000
44 6.96289 0.0625000
45 7.29411 0.0625000
46 7.29473 0.0625000
47 7.29786 0.0625000
48 7.29847 0.0625000
49 8.13276 0.00805646
50 8.13280 0.00805004
51 8.34443 2.69602e-05
52 8.34444 2.69578e-05
53 8.53616 3.15995e-09
54 8.53624 3.14602e-09
55 8.75202 1.17961e-15
56 8.75208 1.17614e-15
57 9.79477 0.00000
58 9.79479 0.00000
20/36 kpoint (Cartesian) = 0.0490665 0.0327110 0.0490665 (5409 pws)
1 -2.37026 0.0625000
2 -2.37022 0.0625000
3 -1.25228 0.0625000
4 -1.25019 0.0625000
5 -1.24986 0.0625000
6 -1.24783 0.0625000
7 -0.138322 0.0625000
8 -0.138294 0.0625000
9 0.961133 0.0625000
10 0.963229 0.0625000
11 0.963566 0.0625000
12 0.965608 0.0625000
13 2.05146 0.0625000
14 2.05206 0.0625000
15 2.05755 0.0625000
16 2.05801 0.0625000
17 2.05835 0.0625000
18 2.05937 0.0625000
19 3.13620 0.0625000
20 3.13631 0.0625000
21 3.13867 0.0625000
22 3.13876 0.0625000
23 4.10050 0.0625000
24 4.10052 0.0625000
25 4.18039 0.0625000
26 4.18109 0.0625000
27 4.18143 0.0625000
28 4.18207 0.0625000
29 4.35232 0.0625000
30 4.35235 0.0625000
31 5.13726 0.0625000
32 5.13800 0.0625000
33 5.13969 0.0625000
34 5.14041 0.0625000
35 5.40509 0.0625000
36 5.40638 0.0625000
37 5.40763 0.0625000
38 5.40893 0.0625000
39 6.36602 0.0625000
40 6.36695 0.0625000
41 6.36717 0.0625000
42 6.36809 0.0625000
43 7.37742 0.0625000
44 7.37856 0.0625000
45 7.37875 0.0625000
46 7.37985 0.0625000
47 8.31967 6.58999e-05
48 8.31975 6.57187e-05
49 8.32149 6.18572e-05
50 8.32155 6.17135e-05
51 8.48321 5.63442e-08
52 8.48323 5.62916e-08
53 8.80991 1.04083e-17
54 8.81017 1.04083e-17
55 8.81034 1.04083e-17
56 8.81061 1.04083e-17
57 9.47246 0.00000
58 9.47256 0.00000
21/36 kpoint (Cartesian) = 0.0327110 0.0327110 0.0490665 (5384 pws)
1 -1.95203 0.0625000
2 -1.94961 0.0625000
3 -1.94867 0.0625000
4 -1.94631 0.0625000
5 -0.835033 0.0625000
6 -0.832613 0.0625000
7 -0.831673 0.0625000
8 -0.829307 0.0625000
9 1.37203 0.0625000
10 1.37449 0.0625000
11 1.37542 0.0625000
12 1.37781 0.0625000
13 2.45600 0.0625000
14 2.45794 0.0625000
15 2.45981 0.0625000
16 2.46015 0.0625000
17 2.46029 0.0625000
18 2.46059 0.0625000
19 2.46248 0.0625000
20 2.46444 0.0625000
21 3.53625 0.0625000
22 3.53824 0.0625000
23 3.54009 0.0625000
24 3.54043 0.0625000
25 3.54058 0.0625000
26 3.54089 0.0625000
27 3.54276 0.0625000
28 3.54476 0.0625000
29 4.57639 0.0625000
30 4.57896 0.0625000
31 4.57984 0.0625000
32 4.58238 0.0625000
33 5.69863 0.0625000
34 5.70049 0.0625000
35 5.70256 0.0625000
36 5.70284 0.0625000
37 5.70297 0.0625000
38 5.70323 0.0625000
39 5.70531 0.0625000
40 5.70718 0.0625000
41 6.74477 0.0625000
42 6.74610 0.0625000
43 6.74629 0.0625000
44 6.74762 0.0625000
45 7.81259 0.0616229
46 7.81386 0.0615927
47 7.81422 0.0615842
48 7.81549 0.0615531
49 8.80557 1.38778e-17
50 8.80812 1.04083e-17
51 8.81012 1.04083e-17
52 8.81040 1.04083e-17
53 8.81051 1.04083e-17
54 8.81076 1.04083e-17
55 8.81280 6.93889e-18
56 8.81533 6.93889e-18
57 9.12187 0.00000
58 9.12399 0.00000
22/36 kpoint (Cartesian) = 0.0163555 0.0327110 0.0490665 (5380 pws)
1 -2.37026 0.0625000
2 -2.37022 0.0625000
3 -1.25228 0.0625000
4 -1.25019 0.0625000
5 -1.24986 0.0625000
6 -1.24783 0.0625000
7 -0.138322 0.0625000
8 -0.138294 0.0625000
9 0.961133 0.0625000
10 0.963229 0.0625000
11 0.963566 0.0625000
12 0.965608 0.0625000
13 2.05146 0.0625000
14 2.05206 0.0625000
15 2.05755 0.0625000
16 2.05801 0.0625000
17 2.05835 0.0625000
18 2.05937 0.0625000
19 3.13620 0.0625000
20 3.13631 0.0625000
21 3.13867 0.0625000
22 3.13876 0.0625000
23 4.10050 0.0625000
24 4.10052 0.0625000
25 4.18039 0.0625000
26 4.18109 0.0625000
27 4.18143 0.0625000
28 4.18207 0.0625000
29 4.35232 0.0625000
30 4.35235 0.0625000
31 5.13726 0.0625000
32 5.13800 0.0625000
33 5.13969 0.0625000
34 5.14041 0.0625000
35 5.40509 0.0625000
36 5.40638 0.0625000
37 5.40763 0.0625000
38 5.40893 0.0625000
39 6.36602 0.0625000
40 6.36695 0.0625000
41 6.36717 0.0625000
42 6.36809 0.0625000
43 7.37742 0.0625000
44 7.37856 0.0625000
45 7.37875 0.0625000
46 7.37985 0.0625000
47 8.31967 6.58999e-05
48 8.31975 6.57187e-05
49 8.32149 6.18572e-05
50 8.32155 6.17135e-05
51 8.48321 5.63442e-08
52 8.48323 5.62916e-08
53 8.80991 1.04083e-17
54 8.81017 1.04083e-17
55 8.81034 1.04083e-17
56 8.81061 1.04083e-17
57 9.47246 0.00000
58 9.47256 0.00000
23/36 kpoint (Cartesian) = 0.00000 0.0163555 0.0490665 (5358 pws)
1 -2.93359 0.0625000
2 -1.80907 0.0625000
3 -1.80905 0.0625000
4 -0.695595 0.0625000
5 -0.693226 0.0625000
6 -0.691013 0.0625000
7 0.410138 0.0625000
8 0.412596 0.0625000
9 0.413410 0.0625000
10 0.413610 0.0625000
11 0.414931 0.0625000
12 0.417593 0.0625000
13 1.51073 0.0625000
14 1.51179 0.0625000
15 1.51244 0.0625000
16 1.51539 0.0625000
17 2.59912 0.0625000
18 2.60122 0.0625000
19 2.60268 0.0625000
20 2.60479 0.0625000
21 3.57736 0.0625000
22 3.57741 0.0625000
23 3.64598 0.0625000
24 3.64602 0.0625000
25 3.68205 0.0625000
26 3.80697 0.0625000
27 3.80699 0.0625000
28 4.71475 0.0625000
29 4.71476 0.0625000
30 5.24198 0.0625000
31 5.65518 0.0625000
32 5.65520 0.0625000
33 5.84174 0.0625000
34 5.84541 0.0625000
35 5.91365 0.0625000
36 5.91367 0.0625000
37 6.28010 0.0625000
38 6.28013 0.0625000
39 6.57800 0.0625000
40 6.78591 0.0625000
41 6.78592 0.0625000
42 6.85189 0.0625000
43 6.85406 0.0625000
44 6.85567 0.0625000
45 6.85785 0.0625000
46 7.31992 0.0625000
47 7.75373 0.0623443
48 7.75374 0.0623442
49 8.15327 0.00558406
50 8.15329 0.00558203
51 8.36130 1.41567e-05
52 8.36135 1.41269e-05
53 8.80298 1.73472e-17
54 8.95878 0.00000
55 8.95974 0.00000
56 8.96268 0.00000
57 8.96362 0.00000
58 9.07622 0.00000
24/36 kpoint (Cartesian) = 0.0490665 0.0163555 0.0490665 (5400 pws)
1 -2.79255 0.0625000
2 -1.67080 0.0625000
3 -1.66910 0.0625000
4 -1.66742 0.0625000
5 -0.555948 0.0625000
6 -0.554251 0.0625000
7 -0.552562 0.0625000
8 0.548755 0.0625000
9 0.550694 0.0625000
10 0.551613 0.0625000
11 0.553343 0.0625000
12 1.64572 0.0625000
13 1.64744 0.0625000
14 1.64859 0.0625000
15 1.64859 0.0625000
16 1.64974 0.0625000
17 1.65147 0.0625000
18 2.73608 0.0625000
19 2.73682 0.0625000
20 2.73757 0.0625000
21 3.77930 0.0625000
22 3.78002 0.0625000
23 3.78072 0.0625000
24 3.81316 0.0625000
25 3.81487 0.0625000
26 3.81663 0.0625000
27 4.84288 0.0625000
28 4.84452 0.0625000
29 4.84582 0.0625000
30 4.84582 0.0625000
31 4.84709 0.0625000
32 4.84875 0.0625000
33 4.90836 0.0625000
34 4.90916 0.0625000
35 4.90989 0.0625000
36 5.92851 0.0625000
37 5.93024 0.0625000
38 5.93200 0.0625000
39 6.97480 0.0625000
40 6.97525 0.0625000
41 6.97668 0.0625000
42 6.97669 0.0625000
43 6.97812 0.0625000
44 6.97856 0.0625000
45 7.03932 0.0625000
46 8.03803 0.0275988
47 8.03872 0.0274211
48 8.03999 0.0270966
49 8.03999 0.0270955
50 8.04126 0.0267734
51 8.04195 0.0265957
52 8.27677 0.000268006
53 8.27762 0.000261101
54 8.27848 0.000254315
55 9.35912 0.00000
56 9.35956 0.00000
57 9.36087 0.00000
58 9.36088 0.00000
25/36 kpoint (Cartesian) = 0.0327110 0.0163555 0.0490665 (5404 pws)
1 -2.37190 0.0625000
2 -2.36858 0.0625000
3 -1.25274 0.0625000
4 -1.25068 0.0625000
5 -1.24940 0.0625000
6 -1.24735 0.0625000
7 -0.139976 0.0625000
8 -0.136638 0.0625000
9 0.960666 0.0625000
10 0.962741 0.0625000
11 0.964028 0.0625000
12 0.966084 0.0625000
13 2.05058 0.0625000
14 2.05244 0.0625000
15 2.05664 0.0625000
16 2.05694 0.0625000
17 2.05959 0.0625000
18 2.06061 0.0625000
19 3.13659 0.0625000
20 3.13694 0.0625000
21 3.13804 0.0625000
22 3.13841 0.0625000
23 4.09991 0.0625000
24 4.10107 0.0625000
25 4.17936 0.0625000
26 4.17972 0.0625000
27 4.18277 0.0625000
28 4.18315 0.0625000
29 4.35197 0.0625000
30 4.35270 0.0625000
31 5.13774 0.0625000
32 5.13842 0.0625000
33 5.13925 0.0625000
34 5.13993 0.0625000
35 5.40626 0.0625000
36 5.40667 0.0625000
37 5.40734 0.0625000
38 5.40778 0.0625000
39 6.36591 0.0625000
40 6.36663 0.0625000
41 6.36748 0.0625000
42 6.36819 0.0625000
43 7.37650 0.0625000
44 7.37730 0.0625000
45 7.37999 0.0625000
46 7.38078 0.0625000
47 8.32027 6.45416e-05
48 8.32058 6.38545e-05
49 8.32064 6.37199e-05
50 8.32097 6.29831e-05
51 8.48241 5.87385e-08
52 8.48406 5.39415e-08
53 8.80881 1.04083e-17
54 8.80981 1.04083e-17
55 8.81071 1.04083e-17
56 8.81171 6.93889e-18
57 9.47262 0.00000
58 9.47318 0.00000
26/36 kpoint (Cartesian) = 0.0163555 0.0163555 0.0490665 (5375 pws)
1 -2.79255 0.0625000
2 -1.67080 0.0625000
3 -1.66910 0.0625000
4 -1.66742 0.0625000
5 -0.555948 0.0625000
6 -0.554251 0.0625000
7 -0.552562 0.0625000
8 0.548755 0.0625000
9 0.550694 0.0625000
10 0.551613 0.0625000
11 0.553343 0.0625000
12 1.64572 0.0625000
13 1.64744 0.0625000
14 1.64859 0.0625000
15 1.64859 0.0625000
16 1.64974 0.0625000
17 1.65147 0.0625000
18 2.73608 0.0625000
19 2.73682 0.0625000
20 2.73757 0.0625000
21 3.77930 0.0625000
22 3.78002 0.0625000
23 3.78072 0.0625000
24 3.81316 0.0625000
25 3.81487 0.0625000
26 3.81663 0.0625000
27 4.84288 0.0625000
28 4.84452 0.0625000
29 4.84582 0.0625000
30 4.84582 0.0625000
31 4.84709 0.0625000
32 4.84875 0.0625000
33 4.90836 0.0625000
34 4.90916 0.0625000
35 4.90989 0.0625000
36 5.92851 0.0625000
37 5.93024 0.0625000
38 5.93200 0.0625000
39 6.97480 0.0625000
40 6.97525 0.0625000
41 6.97668 0.0625000
42 6.97669 0.0625000
43 6.97812 0.0625000
44 6.97856 0.0625000
45 7.03932 0.0625000
46 8.03803 0.0275988
47 8.03872 0.0274211
48 8.03999 0.0270966
49 8.03999 0.0270955
50 8.04126 0.0267734
51 8.04195 0.0265957
52 8.27677 0.000268006
53 8.27762 0.000261101
54 8.27848 0.000254315
55 9.35912 0.00000
56 9.35956 0.00000
57 9.36087 0.00000
58 9.36088 0.00000
27/36 kpoint (Cartesian) = 0.00000 0.00000 0.0327110 (5382 pws)
1 -2.65166 0.0312500
2 -2.65161 0.0312500
3 -0.421158 0.0312500
4 -0.416199 0.0312500
5 -0.415711 0.0312500
6 -0.415709 0.0312500
7 -0.415674 0.0312500
8 -0.415668 0.0312500
9 -0.415132 0.0312500
10 -0.410278 0.0312500
11 1.77806 0.0312500
12 1.77931 0.0312500
13 1.78346 0.0312500
14 1.78425 0.0312500
15 1.78602 0.0312500
16 1.78627 0.0312500
17 1.78678 0.0312500
18 1.78719 0.0312500
19 1.78872 0.0312500
20 1.79094 0.0312500
21 3.94229 0.0312500
22 3.94284 0.0312500
23 3.94563 0.0312500
24 3.94564 0.0312500
25 3.94564 0.0312500
26 3.94564 0.0312500
27 3.94845 0.0312500
28 3.94897 0.0312500
29 5.50127 0.0312500
30 5.50132 0.0312500
31 5.50133 0.0312500
32 5.50134 0.0312500
33 6.09982 0.0312500
34 6.10138 0.0312500
35 6.10160 0.0312500
36 6.10188 0.0312500
37 6.10414 0.0312500
38 6.10444 0.0312500
39 6.10465 0.0312500
40 6.10620 0.0312500
41 6.84807 0.0312500
42 6.84813 0.0312500
43 6.84815 0.0312500
44 6.84815 0.0312500
45 7.57485 0.0312500
46 7.57968 0.0312499
47 7.58011 0.0312499
48 7.58015 0.0312499
49 7.58015 0.0312499
50 7.58018 0.0312499
51 7.58062 0.0312499
52 7.58540 0.0312499
53 9.05054 0.00000
54 9.05435 0.00000
55 9.05483 0.00000
56 9.05484 0.00000
57 9.05487 0.00000
58 9.05487 0.00000
28/36 kpoint (Cartesian) = 0.0490665 0.00000 0.0327110 (5404 pws)
1 -2.51090 0.0625000
2 -2.51084 0.0625000
3 -1.38962 0.0625000
4 -1.38957 0.0625000
5 -0.277099 0.0625000
6 -0.277076 0.0625000
7 -0.277035 0.0625000
8 -0.277034 0.0625000
9 0.823161 0.0625000
10 0.825845 0.0625000
11 0.827346 0.0625000
12 0.827385 0.0625000
13 0.827499 0.0625000
14 0.830116 0.0625000
15 1.91588 0.0625000
16 1.91589 0.0625000
17 3.00175 0.0625000
18 3.00225 0.0625000
19 3.00727 0.0625000
20 3.00731 0.0625000
21 3.00751 0.0625000
22 3.00799 0.0625000
23 4.04767 0.0625000
24 4.04780 0.0625000
25 4.07798 0.0625000
26 4.07799 0.0625000
27 4.07801 0.0625000
28 4.07814 0.0625000
29 5.14379 0.0625000
30 5.14394 0.0625000
31 5.17082 0.0625000
32 5.17082 0.0625000
33 5.17092 0.0625000
34 5.17105 0.0625000
35 5.63100 0.0625000
36 5.63106 0.0625000
37 6.19465 0.0625000
38 6.19466 0.0625000
39 6.19468 0.0625000
40 6.19468 0.0625000
41 6.66983 0.0625000
42 6.66986 0.0625000
43 6.96286 0.0625000
44 6.96289 0.0625000
45 7.29629 0.0625000
46 7.29629 0.0625000
47 7.29630 0.0625000
48 7.29630 0.0625000
49 8.13278 0.00805352
50 8.13281 0.00804936
51 8.34444 2.69558e-05
52 8.34444 2.69533e-05
53 8.53622 3.14939e-09
54 8.53625 3.14421e-09
55 8.75199 1.18308e-15
56 8.75203 1.17961e-15
57 9.79477 0.00000
58 9.79478 0.00000
29/36 kpoint (Cartesian) = 0.0327110 0.00000 0.0327110 (5408 pws)
1 -2.09226 0.0312500
2 -2.08982 0.0312500
3 -2.08888 0.0312500
4 -2.08654 0.0312500
5 0.134065 0.0312500
6 0.136307 0.0312500
7 0.137495 0.0312500
8 0.137768 0.0312500
9 0.138438 0.0312500
10 0.138710 0.0312500
11 0.139820 0.0312500
12 0.142034 0.0312500
13 2.32013 0.0312500
14 2.32207 0.0312500
15 2.32394 0.0312500
16 2.32428 0.0312500
17 2.32442 0.0312500
18 2.32471 0.0312500
19 2.32661 0.0312500
20 2.32856 0.0312500
21 4.35862 0.0312500
22 4.36036 0.0312500
23 4.36110 0.0312500
24 4.36160 0.0312500
25 4.36180 0.0312500
26 4.36231 0.0312500
27 4.36301 0.0312500
28 4.36470 0.0312500
29 4.61968 0.0312500
30 4.61997 0.0312500
31 4.62074 0.0312500
32 4.62174 0.0312500
33 4.62189 0.0312500
34 4.62284 0.0312500
35 4.62371 0.0312500
36 4.62394 0.0312500
37 6.01724 0.0312500
38 6.01997 0.0312500
39 6.02084 0.0312500
40 6.02349 0.0312500
41 6.54511 0.0312500
42 6.54609 0.0312500
43 6.54712 0.0312500
44 6.54811 0.0312500
45 7.50543 0.0312500
46 7.50671 0.0312500
47 7.50808 0.0312500
48 7.50932 0.0312500
49 8.73575 2.14065e-15
50 8.73674 1.98105e-15
51 8.73689 1.95677e-15
52 8.73729 1.89605e-15
53 8.73817 1.76942e-15
54 8.73856 1.71738e-15
55 8.73871 1.69656e-15
56 8.73969 1.56992e-15
57 10.1800 0.00000
58 10.1840 0.00000
30/36 kpoint (Cartesian) = 0.00000 0.0490665 0.0327110 (5362 pws)
1 -2.51089 0.0625000
2 -2.51084 0.0625000
3 -1.38963 0.0625000
4 -1.38957 0.0625000
5 -0.280193 0.0625000
6 -0.277451 0.0625000
7 -0.276618 0.0625000
8 -0.273963 0.0625000
9 0.823644 0.0625000
10 0.825932 0.0625000
11 0.826238 0.0625000
12 0.826982 0.0625000
13 0.827814 0.0625000
14 0.830737 0.0625000
15 1.91588 0.0625000
16 1.91589 0.0625000
17 3.00213 0.0625000
18 3.00242 0.0625000
19 3.00440 0.0625000
20 3.00691 0.0625000
21 3.00775 0.0625000
22 3.01048 0.0625000
23 4.04775 0.0625000
24 4.04783 0.0625000
25 4.07589 0.0625000
26 4.07651 0.0625000
27 4.07951 0.0625000
28 4.08008 0.0625000
29 5.14395 0.0625000
30 5.14400 0.0625000
31 5.16872 0.0625000
32 5.16934 0.0625000
33 5.17233 0.0625000
34 5.17299 0.0625000
35 5.63107 0.0625000
36 5.63107 0.0625000
37 6.19131 0.0625000
38 6.19428 0.0625000
39 6.19508 0.0625000
40 6.19797 0.0625000
41 6.66986 0.0625000
42 6.66986 0.0625000
43 6.96285 0.0625000
44 6.96290 0.0625000
45 7.29411 0.0625000
46 7.29473 0.0625000
47 7.29786 0.0625000
48 7.29847 0.0625000
49 8.13275 0.00805747
50 8.13281 0.00804902
51 8.34443 2.69611e-05
52 8.34444 2.69569e-05
53 8.53615 3.16130e-09
54 8.53625 3.14468e-09
55 8.75203 1.17961e-15
56 8.75207 1.17614e-15
57 9.79477 0.00000
58 9.79479 0.00000
31/36 kpoint (Cartesian) = 0.0490665 0.0490665 0.0327110 (5400 pws)
1 -2.37027 0.0625000
2 -2.37021 0.0625000
3 -1.25229 0.0625000
4 -1.25019 0.0625000
5 -1.24985 0.0625000
6 -1.24784 0.0625000
7 -0.138330 0.0625000
8 -0.138286 0.0625000
9 0.961124 0.0625000
10 0.963236 0.0625000
11 0.963574 0.0625000
12 0.965601 0.0625000
13 2.05146 0.0625000
14 2.05206 0.0625000
15 2.05755 0.0625000
16 2.05801 0.0625000
17 2.05836 0.0625000
18 2.05937 0.0625000
19 3.13620 0.0625000
20 3.13631 0.0625000
21 3.13867 0.0625000
22 3.13876 0.0625000
23 4.10050 0.0625000
24 4.10053 0.0625000
25 4.18038 0.0625000
26 4.18110 0.0625000
27 4.18143 0.0625000
28 4.18206 0.0625000
29 4.35233 0.0625000
30 4.35234 0.0625000
31 5.13726 0.0625000
32 5.13800 0.0625000
33 5.13969 0.0625000
34 5.14041 0.0625000
35 5.40508 0.0625000
36 5.40638 0.0625000
37 5.40764 0.0625000
38 5.40893 0.0625000
39 6.36601 0.0625000
40 6.36695 0.0625000
41 6.36717 0.0625000
42 6.36809 0.0625000
43 7.37741 0.0625000
44 7.37857 0.0625000
45 7.37876 0.0625000
46 7.37984 0.0625000
47 8.31967 6.59022e-05
48 8.31975 6.57164e-05
49 8.32149 6.18550e-05
50 8.32155 6.17157e-05
51 8.48321 5.63404e-08
52 8.48323 5.62953e-08
53 8.80992 1.04083e-17
54 8.81016 1.04083e-17
55 8.81033 1.04083e-17
56 8.81061 1.04083e-17
57 9.47245 0.00000
58 9.47256 0.00000
32/36 kpoint (Cartesian) = 0.0327110 0.0490665 0.0327110 (5382 pws)
1 -1.95204 0.0625000
2 -1.94960 0.0625000
3 -1.94866 0.0625000
4 -1.94632 0.0625000
5 -0.835040 0.0625000
6 -0.832606 0.0625000
7 -0.831665 0.0625000
8 -0.829315 0.0625000
9 1.37202 0.0625000
10 1.37449 0.0625000
11 1.37543 0.0625000
12 1.37780 0.0625000
13 2.45600 0.0625000
14 2.45794 0.0625000
15 2.45981 0.0625000
16 2.46015 0.0625000
17 2.46030 0.0625000
18 2.46059 0.0625000
19 2.46248 0.0625000
20 2.46444 0.0625000
21 3.53625 0.0625000
22 3.53825 0.0625000
23 3.54008 0.0625000
24 3.54044 0.0625000
25 3.54059 0.0625000
26 3.54089 0.0625000
27 3.54277 0.0625000
28 3.54475 0.0625000
29 4.57638 0.0625000
30 4.57897 0.0625000
31 4.57985 0.0625000
32 4.58237 0.0625000
33 5.69863 0.0625000
34 5.70049 0.0625000
35 5.70256 0.0625000
36 5.70285 0.0625000
37 5.70298 0.0625000
38 5.70323 0.0625000
39 5.70531 0.0625000
40 5.70718 0.0625000
41 6.74477 0.0625000
42 6.74611 0.0625000
43 6.74629 0.0625000
44 6.74761 0.0625000
45 7.81258 0.0616229
46 7.81387 0.0615927
47 7.81422 0.0615841
48 7.81549 0.0615531
49 8.80557 1.38778e-17
50 8.80812 1.04083e-17
51 8.81012 1.04083e-17
52 8.81040 1.04083e-17
53 8.81052 1.04083e-17
54 8.81075 1.04083e-17
55 8.81280 6.93889e-18
56 8.81533 6.93889e-18
57 9.12186 0.00000
58 9.12400 0.00000
33/36 kpoint (Cartesian) = 0.0163555 0.0490665 0.0327110 (5376 pws)
1 -2.37027 0.0625000
2 -2.37021 0.0625000
3 -1.25229 0.0625000
4 -1.25019 0.0625000
5 -1.24985 0.0625000
6 -1.24784 0.0625000
7 -0.138330 0.0625000
8 -0.138286 0.0625000
9 0.961124 0.0625000
10 0.963236 0.0625000
11 0.963574 0.0625000
12 0.965601 0.0625000
13 2.05146 0.0625000
14 2.05206 0.0625000
15 2.05755 0.0625000
16 2.05801 0.0625000
17 2.05836 0.0625000
18 2.05937 0.0625000
19 3.13620 0.0625000
20 3.13631 0.0625000
21 3.13867 0.0625000
22 3.13876 0.0625000
23 4.10050 0.0625000
24 4.10053 0.0625000
25 4.18038 0.0625000
26 4.18110 0.0625000
27 4.18143 0.0625000
28 4.18206 0.0625000
29 4.35233 0.0625000
30 4.35234 0.0625000
31 5.13726 0.0625000
32 5.13800 0.0625000
33 5.13969 0.0625000
34 5.14041 0.0625000
35 5.40508 0.0625000
36 5.40638 0.0625000
37 5.40764 0.0625000
38 5.40893 0.0625000
39 6.36601 0.0625000
40 6.36695 0.0625000
41 6.36717 0.0625000
42 6.36809 0.0625000
43 7.37741 0.0625000
44 7.37857 0.0625000
45 7.37876 0.0625000
46 7.37984 0.0625000
47 8.31967 6.59022e-05
48 8.31975 6.57164e-05
49 8.32149 6.18550e-05
50 8.32155 6.17157e-05
51 8.48321 5.63404e-08
52 8.48323 5.62953e-08
53 8.80992 1.04083e-17
54 8.81016 1.04083e-17
55 8.81033 1.04083e-17
56 8.81061 1.04083e-17
57 9.47245 0.00000
58 9.47256 0.00000
34/36 kpoint (Cartesian) = 0.00000 0.0327110 0.0327110 (5358 pws)
1 -2.08943 0.0312500
2 -2.08938 0.0312500
3 -2.08937 0.0312500
4 -2.08934 0.0312500
5 0.132533 0.0312500
6 0.137362 0.0312500
7 0.137377 0.0312500
8 0.137993 0.0312500
9 0.138239 0.0312500
10 0.138787 0.0312500
11 0.138802 0.0312500
12 0.143573 0.0312500
13 2.32431 0.0312500
14 2.32431 0.0312500
15 2.32431 0.0312500
16 2.32433 0.0312500
17 2.32435 0.0312500
18 2.32435 0.0312500
19 2.32436 0.0312500
20 2.32436 0.0312500
21 4.36008 0.0312500
22 4.36009 0.0312500
23 4.36160 0.0312500
24 4.36169 0.0312500
25 4.36171 0.0312500
26 4.36171 0.0312500
27 4.36328 0.0312500
28 4.36329 0.0312500
29 4.62001 0.0312500
30 4.62001 0.0312500
31 4.62178 0.0312500
32 4.62181 0.0312500
33 4.62182 0.0312500
34 4.62188 0.0312500
35 4.62361 0.0312500
36 4.62362 0.0312500
37 6.02037 0.0312500
38 6.02039 0.0312500
39 6.02041 0.0312500
40 6.02041 0.0312500
41 6.54660 0.0312500
42 6.54661 0.0312500
43 6.54661 0.0312500
44 6.54661 0.0312500
45 7.50732 0.0312500
46 7.50737 0.0312500
47 7.50738 0.0312500
48 7.50741 0.0312500
49 8.73528 2.21871e-15
50 8.73528 2.21871e-15
51 8.73578 2.13371e-15
52 8.73690 1.95503e-15
53 8.73857 1.71564e-15
54 8.73966 1.57339e-15
55 8.74016 1.51441e-15
56 8.74016 1.51268e-15
57 10.1859 0.00000
58 10.1859 0.00000
35/36 kpoint (Cartesian) = 0.0490665 0.0327110 0.0327110 (5396 pws)
1 -1.94922 0.0625000
2 -1.94916 0.0625000
3 -1.94915 0.0625000
4 -1.94912 0.0625000
5 -0.832183 0.0625000
6 -0.832163 0.0625000
7 -0.832148 0.0625000
8 -0.832122 0.0625000
9 1.37491 0.0625000
10 1.37493 0.0625000
11 1.37495 0.0625000
12 1.37498 0.0625000
13 2.46018 0.0625000
14 2.46018 0.0625000
15 2.46018 0.0625000
16 2.46020 0.0625000
17 2.46022 0.0625000
18 2.46023 0.0625000
19 2.46023 0.0625000
20 2.46024 0.0625000
21 3.54037 0.0625000
22 3.54038 0.0625000
23 3.54048 0.0625000
24 3.54049 0.0625000
25 3.54051 0.0625000
26 3.54052 0.0625000
27 3.54062 0.0625000
28 3.54063 0.0625000
29 4.57938 0.0625000
30 4.57940 0.0625000
31 4.57941 0.0625000
32 4.57942 0.0625000
33 5.70256 0.0625000
34 5.70256 0.0625000
35 5.70289 0.0625000
36 5.70291 0.0625000
37 5.70291 0.0625000
38 5.70292 0.0625000
39 5.70324 0.0625000
40 5.70325 0.0625000
41 6.74618 0.0625000
42 6.74618 0.0625000
43 6.74619 0.0625000
44 6.74620 0.0625000
45 7.81404 0.0615886
46 7.81404 0.0615886
47 7.81404 0.0615885
48 7.81405 0.0615883
49 8.81004 1.04083e-17
50 8.81005 1.04083e-17
51 8.81039 1.04083e-17
52 8.81043 1.04083e-17
53 8.81046 1.04083e-17
54 8.81047 1.04083e-17
55 8.81086 1.04083e-17
56 8.81086 1.04083e-17
57 9.12460 0.00000
58 9.12461 0.00000
36/36 kpoint (Cartesian) = 0.0327110 0.0327110 0.0327110 (5414 pws)
1 -1.53441 0.0312500
2 -1.52992 0.0312500
3 -1.52991 0.0312500
4 -1.52955 0.0312500
5 -1.52894 0.0312500
6 -1.52865 0.0312500
7 -1.52864 0.0312500
8 -1.52424 0.0312500
9 2.85609 0.0312500
10 2.86253 0.0312500
11 2.86254 0.0312500
12 2.86605 0.0312500
13 2.86619 0.0312500
14 2.86626 0.0312500
15 2.86666 0.0312500
16 2.86667 0.0312500
17 2.86675 0.0312500
18 2.86677 0.0312500
19 2.86679 0.0312500
20 2.86690 0.0312500
21 2.86697 0.0312500
22 2.86701 0.0312500
23 2.86702 0.0312500
24 2.86709 0.0312500
25 2.86718 0.0312500
26 2.86719 0.0312500
27 2.86754 0.0312500
28 2.86767 0.0312500
29 2.86771 0.0312500
30 2.87125 0.0312500
31 2.87126 0.0312500
32 2.87773 0.0312500
33 7.14399 0.0312500
34 7.14399 0.0312500
35 7.14617 0.0312500
36 7.14801 0.0312500
37 7.14958 0.0312500
38 7.15006 0.0312500
39 7.15006 0.0312500
40 7.15009 0.0312500
41 7.15031 0.0312500
42 7.15032 0.0312500
43 7.15033 0.0312500
44 7.15035 0.0312500
45 7.15046 0.0312500
46 7.15049 0.0312500
47 7.15049 0.0312500
48 7.15049 0.0312500
49 7.15069 0.0312500
50 7.15071 0.0312500
51 7.15071 0.0312500
52 7.15117 0.0312500
53 7.15279 0.0312500
54 7.15465 0.0312500
55 7.15679 0.0312500
56 7.15679 0.0312500
57 11.3389 0.00000
58 11.5531 0.00000
><><><><><><><><><><><><><><><><><><><><><><
TOTAL-FORCE (eV/Angstrom)
><><><><><><><><><><><><><><><><><><><><><><
atom x y z
Al1 -0.04872621 0 0
Al2 +0.00188620 0 0
Al3 -0.00125575 0 0
Al4 +0.00073998 0 0
Al5 -0.00127794 0 0
Al6 +0.00076171 0 0
Al7 -0.00199875 0 0
Al8 +0.00146640 0 0
Al9 -0.00247516 +0.00026961 +0.00040275
Al10 +0.00005293 +0.00036089 +0.00050027
Al11 -0.00247517 -0.00026966 +0.00040276
Al12 +0.00005294 -0.00036095 +0.00050029
Al13 -0.00247517 +0.00026966 -0.00040276
Al14 +0.00005294 +0.00036095 -0.00050029
Al15 -0.00247516 -0.00026961 -0.00040275
Al16 +0.00005293 -0.00036089 -0.00050027
Al17 +0.00673106 0 +0.00717527
Al18 +0.00722853 0 -0.00605288
Al19 +0.00001763 0 -0.00040765
Al20 +0.00054615 0 +0.00137418
Al21 +0.00673106 0 -0.00717527
Al22 +0.00722853 0 +0.00605288
Al23 +0.00001763 0 +0.00040765
Al24 +0.00054615 0 -0.00137418
Al25 +0.00672773 +0.00704960 0
Al26 +0.00723164 -0.00620008 0
Al27 +0.00672773 -0.00704960 0
Al28 +0.00723164 +0.00620008 0
Al29 +0.00002084 -0.00053286 0
Al30 +0.00054309 +0.00122687 0
Al31 +0.00002084 +0.00053286 0
Al32 +0.00054309 -0.00122687 0
><><><><><><><><><><><><><><><><><><><><><><
TOTAL-STRESS (KBAR)
><><><><><><><><><><><><><><><><><><><><><><
-1.949833 -0.000000 -0.000000
-0.000000 -1.950726 +0.000001
-0.000000 +0.000001 -1.950722
TOTAL-PRESSURE: -1.950427 KBAR
--------------------------------------------
!FINAL_ETOT_IS -2018.2768237951504489 eV
--------------------------------------------
|CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
total +1234.51686 17 +72.62 +100.00%
Run_pw plane_wave_line +1234.49817 1 +1234.50 +100.00%
PW_Basis recip2real +0.12745 79 +0.00 +0.01%
Potential v_of_rho +0.54791 13 +0.04 +0.04%
XC_Functional v_xc +0.56685 15 +0.04 +0.05%
PW_Basis real2recip +0.17407 122 +0.00 +0.01%
wavefunc wfcinit +13.02109 1 +13.02 +1.05%
pp_cell_vnl getvnl +8.13424 576 +0.01 +0.66%
WF_igk get_sk +2.45252 24192 +0.00 +0.20%
WF_atomic atomic_wfc +0.54595 36 +0.02 +0.04%
Hamilt_PW diagH_subspace +11.59594 36 +0.32 +0.94%
Hamilt_PW h_psi +1081.62141 86741 +0.01 +87.61%
Hamilt_PW vloc +209.25712 86741 +0.00 +16.95%
PW_Basis_K recip2real +124.08507 138442 +0.00 +10.05%
PW_Basis_K gathers_scatterp +40.47039 138442 +0.00 +3.28%
PW_Basis_K real2recip +66.59627 113885 +0.00 +5.39%
PW_Basis_K gatherp_scatters +15.53920 113885 +0.00 +1.26%
Hamilt_PW vnl +870.02238 86741 +0.01 +70.47%
Hamilt_PW add_nonlocal_pp +433.48744 86741 +0.00 +35.11%
Hamilt diagH_LAPACK +0.22914 36 +0.01 +0.02%
Cell_PW opt_cells_pw +1221.10084 1 +1221.10 +98.91%
Ions opt_ions_pw +1221.10043 1 +1221.10 +98.91%
ESolver_KS_PW Run +1186.18615 1 +1186.19 +96.09%
HSolverPW solve +1185.53800 13 +91.20 +96.03%
DiagoCG diag +1102.09152 468 +2.35 +89.27%
ElecStatePW psiToRho +19.35225 13 +1.49 +1.57%
Charge rho_mpi +0.14826 13 +0.01 +0.01%
DiagoIterAssist diagH_subspace +57.36851 396 +0.14 +4.65%
DiagoIterAssist diagH_LAPACK +0.32581 396 +0.00 +0.03%
Forces cal_force_nl +5.39056 1 +5.39 +0.44%
Stress_PW cal_stress +29.33515 1 +29.34 +2.38%
Stress_Func stres_nl +28.99759 1 +29.00 +2.35%
----------------------------------------------------------------------------------------
CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
+198.0922
wavefunc psi +172.4919
Charge_Pulay Rrho +5.9326
Charge_Pulay dRrho +5.1910
Charge_Pulay drho +5.1910
----------------------------------------------------------
Start Time : Mon Jul 18 11:26:18 2022
Finish Time : Mon Jul 18 11:46:53 2022
Total Time : 0 h 20 mins 35 secs
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