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RAU_MasterStudy/thesis/old/gly.pdb_relaxation.txt
KoroLion b877caedca thesis and sem4
2025-06-04 20:04:29 +03:00

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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 25.1.0
|___|_|
User: korolion@WolfPC
Date: Fri Apr 18 16:15:01 2025
Arch: x86_64
Pid: 23840
CWD: /home/korolion/gpaw
Python: 3.12.3
gpaw: /home/korolion/gpaw/.venv_gpaw_pycharm/lib/python3.12/site-packages/gpaw
_gpaw: /home/korolion/gpaw/.venv_gpaw_pycharm/lib/python3.12/site-packages/
_gpaw.cpython-312-x86_64-linux-gnu.so
ase: /home/korolion/gpaw/.venv_gpaw_pycharm/lib/python3.12/site-packages/ase (version 3.25.0)
numpy: /home/korolion/gpaw/.venv_gpaw_pycharm/lib/python3.12/site-packages/numpy (version 2.2.4)
scipy: /home/korolion/gpaw/.venv_gpaw_pycharm/lib/python3.12/site-packages/scipy (version 1.15.2)
libxc: 6.2.2
units: Angstrom and eV
cores: 1
OpenMP: False
OMP_NUM_THREADS: 1
Input parameters:
mode: {ecut: 500.0,
name: pw}
xc: PBE
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
species:
N:
name: Nitrogen
id: f7500608b86eaa90eef8b1d9a670dc53
Z: 7.0
valence: 5
core: 2
charge: 0.0
file: /home/korolion/gpaw/gpaw-setups-24.11.0/N.PBE.gz
compensation charges: {type: gauss,
rc: 0.18,
lmax: 2}
cutoffs: {filter: 1.11,
core: 0.96}
projectors:
# energy rcut
- 2s(2.00) -18.583 0.603
- 2p(3.00) -7.089 0.529
- s 8.629 0.603
- p 20.123 0.529
- d 0.000 0.577
# Using partial waves for N as LCAO basis
C:
name: Carbon
id: 4aa54d4b901d75f77cc0ea3eec22967b
Z: 6.0
valence: 4
core: 2
charge: 0.0
file: /home/korolion/gpaw/gpaw-setups-24.11.0/C.PBE.gz
compensation charges: {type: gauss,
rc: 0.20,
lmax: 2}
cutoffs: {filter: 1.14,
core: 1.14}
projectors:
# energy rcut
- 2s(2.00) -13.751 0.635
- 2p(2.00) -5.284 0.635
- s 13.461 0.635
- p 21.927 0.635
- d 0.000 0.635
# Using partial waves for C as LCAO basis
O:
name: Oxygen
id: 32ecd46bf208036f09c70b0ec9a88b78
Z: 8.0
valence: 6
core: 2
charge: 0.0
file: /home/korolion/gpaw/gpaw-setups-24.11.0/O.PBE.gz
compensation charges: {type: gauss,
rc: 0.21,
lmax: 2}
cutoffs: {filter: 1.17,
core: 0.83}
projectors:
# energy rcut
- 2s(2.00) -23.961 0.688
- 2p(4.00) -9.029 0.598
- s 3.251 0.688
- p 18.182 0.598
- d 0.000 0.619
# Using partial waves for O as LCAO basis
H:
name: Hydrogen
id: d65de229564ff8ea4db303e23b6d1ecf
Z: 1.0
valence: 1
core: 0
charge: 0.0
file: /home/korolion/gpaw/gpaw-setups-24.11.0/H.PBE.gz
compensation charges: {type: gauss,
rc: 0.15,
lmax: 2}
cutoffs: {filter: 0.85,
core: 0.53}
projectors:
# energy rcut
- 1s(1.00) -6.494 0.476
- s 20.717 0.476
- p 0.000 0.476
# Using partial waves for H as LCAO basis
Reference energy: -7681.133149 # eV
Spin-paired calculation
Convergence criteria:
Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
Maximum number of scf [iter]ations: 333
(Square brackets indicate name in SCF output, whereas a 'c' in
the SCF output indicates the quantity has converged.)
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.00000000 0.00000000 0.00000000 1/1
Wave functions: Plane wave expansion
Cutoff energy: 500.000 eV
Number of coefficients: 55073 (reduced to 27537)
Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
Using Numpy's FFT
ScaLapack parameters: grid=1x1, blocksize=None
Wavefunction extrapolation:
Improved wavefunction reuse through dual PAW basis
Occupation numbers: Fermi-Dirac:
width: 0.1000 # eV
Eigensolver
Davidson(niter=2)
Densities:
Coarse grid: 70*64*70 grid
Fine grid: 140*128*140 grid
Total Charge: 0.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
old densities: 5
Damping of long wavelength oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 140*128*140 grid
Using the PBE Exchange-Correlation functional
External potential:
NoExternalPotential
XC parameters: PBE with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 244.32 MiB
Calculator: 265.50 MiB
Density: 189.03 MiB
Arrays: 62.21 MiB
Localized functions: 102.90 MiB
Mixer: 23.93 MiB
Hamiltonian: 43.65 MiB
Arrays: 40.67 MiB
XC: 0.00 MiB
Poisson: 0.00 MiB
vbar: 2.97 MiB
Wavefunctions: 32.82 MiB
Arrays psit_nG: 9.24 MiB
Eigensolver: 11.38 MiB
Projections: 0.02 MiB
Projectors: 5.67 MiB
PW-descriptor: 6.50 MiB
Total number of cores used: 1
Number of atoms: 10
Number of atomic orbitals: 25
Number of bands in calculation: 22
Number of valence electrons: 30
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
22 bands from LCAO basis set
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.508000 5.896000 5.877000 ( 0.0000, 0.0000, 0.0000)
1 C 6.955000 5.896000 5.877000 ( 0.0000, 0.0000, 0.0000)
2 C 7.476000 5.896000 7.310000 ( 0.0000, 0.0000, 0.0000)
3 O 8.445000 5.238000 7.681000 ( 0.0000, 0.0000, 0.0000)
4 H 7.307000 5.000000 5.355000 ( 0.0000, 0.0000, 0.0000)
5 H 7.308000 6.789000 5.353000 ( 0.0000, 0.0000, 0.0000)
6 H 5.036000 5.893000 6.777000 ( 0.0000, 0.0000, 0.0000)
7 H 5.000000 5.973000 5.000000 ( 0.0000, 0.0000, 0.0000)
8 O 6.811000 6.674000 8.192000 ( 0.0000, 0.0000, 0.0000)
9 H 5.972000 7.243000 7.872000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:15:03 -61.722890
iter: 2 16:15:05 -60.784182 -1.03 -0.73
iter: 3 16:15:07 -57.219797 -0.67 -0.76
iter: 4 16:15:08 -57.104629 -1.80 -1.06
iter: 5 16:15:10 -56.894835 -1.50 -1.11
iter: 6 16:15:11 -57.065153 -1.19 -1.39
iter: 7 16:15:13 -56.772049 -1.73 -1.43
iter: 8 16:15:15 -56.766273 -2.18 -1.83
iter: 9 16:15:16 -56.766573c -2.71 -2.16
iter: 10 16:15:18 -56.759731c -3.17 -2.12
iter: 11 16:15:19 -56.759796c -3.54 -2.53
iter: 12 16:15:21 -56.759611c -3.64 -2.58
iter: 13 16:15:22 -56.759196c -4.15 -2.61
iter: 14 16:15:24 -56.759281c -4.78 -3.02
iter: 15 16:15:26 -56.759379c -4.31 -3.06
iter: 16 16:15:27 -56.759204c -4.63 -3.04
iter: 17 16:15:29 -56.759204c -6.20 -3.51
iter: 18 16:15:30 -56.759214c -5.65 -3.54
iter: 19 16:15:32 -56.759202c -5.81 -3.50
iter: 20 16:15:34 -56.759201c -7.28 -3.82
iter: 21 16:15:35 -56.759201c -6.73 -3.88
iter: 22 16:15:36 -56.759201c -7.52c -3.94
iter: 23 16:15:38 -56.759201c -7.69c -3.99
iter: 24 16:15:40 -56.759201c -7.55c -4.03c
Converged after 24 iterations.
Dipole moment: (-0.713011, 0.400362, -0.502869) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +43.729861
Potential: -48.683582
External: +0.000000
XC: -51.862008
Entropy (-ST): -0.000000
Local: +0.056528
SIC: +0.000000
--------------------------
Free energy: -56.759201
Extrapolated: -56.759201
Band Eigenvalues Occupancy
0 -27.31336 2.00000
1 -25.08082 2.00000
2 -22.29330 2.00000
3 -17.50549 2.00000
4 -15.28044 2.00000
5 -13.63884 2.00000
6 -12.05053 2.00000
7 -11.50363 2.00000
8 -10.82829 2.00000
9 -10.31507 2.00000
10 -9.93957 2.00000
11 -8.77199 2.00000
12 -7.54495 2.00000
13 -6.26566 2.00000
14 -5.34149 2.00000
15 -1.32398 0.00000
16 -1.07996 0.00000
17 -0.13562 0.00000
18 0.10823 0.00000
19 0.37167 0.00000
20 0.56151 0.00000
21 0.75727 0.00000
Fermi level: -3.33600
Gap: 4.018 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.23527 0.25237 0.27179
1 C -0.80510 -0.27872 0.05479
2 C 0.97053 -0.70581 -0.40284
3 O -1.10153 0.86561 -0.27695
4 H 0.53961 -0.05772 0.09810
5 H 0.53916 0.24998 -0.09213
6 H -0.31218 -0.20857 -0.55052
7 H -0.06338 0.06233 0.41306
8 O -2.00638 1.66920 0.38697
9 H 2.49824 -1.76529 0.11599
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.504639 5.899605 5.880883 ( 0.0000, 0.0000, 0.0000)
1 C 6.943499 5.892018 5.877783 ( 0.0000, 0.0000, 0.0000)
2 C 7.489865 5.885917 7.304245 ( 0.0000, 0.0000, 0.0000)
3 O 8.429264 5.250366 7.677044 ( 0.0000, 0.0000, 0.0000)
4 H 7.314709 4.999175 5.356401 ( 0.0000, 0.0000, 0.0000)
5 H 7.315702 6.792571 5.351684 ( 0.0000, 0.0000, 0.0000)
6 H 5.031540 5.890020 6.769135 ( 0.0000, 0.0000, 0.0000)
7 H 4.999095 5.973890 5.005901 ( 0.0000, 0.0000, 0.0000)
8 O 6.782337 6.697846 8.197528 ( 0.0000, 0.0000, 0.0000)
9 H 6.007689 7.217782 7.873657 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:15:43 -56.994120 -1.45
iter: 2 16:15:44 -56.978085 -2.98 -1.83
iter: 3 16:15:45 -56.929765 -2.22 -1.86
iter: 4 16:15:47 -56.927744 -3.55 -2.16
iter: 5 16:15:48 -56.921269c -3.01 -2.18
iter: 6 16:15:50 -56.919465c -3.29 -2.54
iter: 7 16:15:51 -56.919192c -4.45 -2.69
iter: 8 16:15:53 -56.918955c -4.25 -2.75
iter: 9 16:15:55 -56.918945c -5.81 -3.25
iter: 10 16:15:56 -56.918973c -5.14 -3.27
iter: 11 16:16:00 -56.918959c -5.38 -3.31
iter: 12 16:16:01 -56.918959c -6.72 -3.86
iter: 13 16:16:03 -56.918959c -7.72c -3.86
iter: 14 16:16:04 -56.918962c -6.66 -3.87
iter: 15 16:16:06 -56.918963c -7.13 -3.83
iter: 16 16:16:07 -56.918963c -7.34 -3.80
iter: 17 16:16:08 -56.918958c -6.31 -3.82
iter: 18 16:16:10 -56.918958c -7.39 -4.27c
iter: 19 16:16:11 -56.918958c -7.47c -4.27c
Converged after 19 iterations.
Dipole moment: (-0.645506, 0.334436, -0.522368) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +47.913423
Potential: -51.986373
External: +0.000000
XC: -52.896897
Entropy (-ST): -0.000000
Local: +0.050889
SIC: +0.000000
--------------------------
Free energy: -56.918958
Extrapolated: -56.918958
Band Eigenvalues Occupancy
0 -27.28839 2.00000
1 -25.48228 2.00000
2 -22.34411 2.00000
3 -17.54066 2.00000
4 -15.25642 2.00000
5 -13.60485 2.00000
6 -12.11505 2.00000
7 -11.50769 2.00000
8 -10.80003 2.00000
9 -10.50713 2.00000
10 -9.89433 2.00000
11 -8.77480 2.00000
12 -7.68411 2.00000
13 -6.50728 2.00000
14 -5.33507 2.00000
15 -1.23783 0.00000
16 -0.85527 0.00000
17 -0.02183 0.00000
18 0.13895 0.00000
19 0.38450 0.00000
20 0.56269 0.00000
21 0.73223 0.00000
Fermi level: -3.28696
Gap: 4.097 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.06731 0.21778 -0.04495
1 C -0.29191 -0.03897 -0.13565
2 C -1.47542 1.05425 -0.45630
3 O 0.64333 -0.24121 0.42955
4 H 0.40000 -0.01210 0.08429
5 H 0.35922 -0.05205 0.08514
6 H -0.46978 -0.20661 -0.13501
7 H -0.11607 0.05447 0.28605
8 O 0.45787 -0.27296 0.50369
9 H 0.56185 -0.42959 -0.60270
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.502841 5.903521 5.881285 ( 0.0000, 0.0000, 0.0000)
1 C 6.936505 5.890445 5.876135 ( 0.0000, 0.0000, 0.0000)
2 C 7.473347 5.897673 7.296510 ( 0.0000, 0.0000, 0.0000)
3 O 8.433932 5.250307 7.681874 ( 0.0000, 0.0000, 0.0000)
4 H 7.322186 4.998795 5.357919 ( 0.0000, 0.0000, 0.0000)
5 H 7.322621 6.792794 5.352502 ( 0.0000, 0.0000, 0.0000)
6 H 5.023960 5.886420 6.765235 ( 0.0000, 0.0000, 0.0000)
7 H 4.997273 5.974867 5.011350 ( 0.0000, 0.0000, 0.0000)
8 O 6.781093 6.700355 8.205851 ( 0.0000, 0.0000, 0.0000)
9 H 6.024693 7.205321 7.865862 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:16:14 -57.000709 -1.84
iter: 2 16:16:16 -56.990431 -3.34 -2.07
iter: 3 16:16:17 -56.962807 -2.53 -2.10
iter: 4 16:16:19 -56.963453 -3.69 -2.37
iter: 5 16:16:20 -56.959723c -3.57 -2.40
iter: 6 16:16:22 -56.959356c -3.62 -2.69
iter: 7 16:16:23 -56.958975c -4.36 -2.74
iter: 8 16:16:24 -56.958918c -4.62 -2.97
iter: 9 16:16:26 -56.958913c -4.98 -3.31
iter: 10 16:16:27 -56.958897c -5.34 -3.30
iter: 11 16:16:29 -56.958897c -6.84 -3.77
iter: 12 16:16:31 -56.958896c -6.63 -3.81
iter: 13 16:16:34 -56.958897c -6.62 -3.89
iter: 14 16:16:36 -56.958897c -7.85c -4.08c
Converged after 14 iterations.
Dipole moment: (-0.678325, 0.344518, -0.542738) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +46.515781
Potential: -50.861060
External: +0.000000
XC: -52.659624
Entropy (-ST): -0.000000
Local: +0.046006
SIC: +0.000000
--------------------------
Free energy: -56.958897
Extrapolated: -56.958897
Band Eigenvalues Occupancy
0 -27.21696 2.00000
1 -25.30612 2.00000
2 -22.45607 2.00000
3 -17.63801 2.00000
4 -15.30937 2.00000
5 -13.67838 2.00000
6 -12.17316 2.00000
7 -11.50220 2.00000
8 -10.90113 2.00000
9 -10.39093 2.00000
10 -9.81985 2.00000
11 -8.89317 2.00000
12 -7.62026 2.00000
13 -6.39621 2.00000
14 -5.39834 2.00000
15 -1.35685 0.00000
16 -0.86820 0.00000
17 -0.01588 0.00000
18 0.13244 0.00000
19 0.37949 0.00000
20 0.55486 0.00000
21 0.73150 0.00000
Fermi level: -3.37737
Gap: 4.041 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.10058 0.23045 0.00225
1 C -0.11439 0.10008 -0.18454
2 C 0.34033 -0.09563 0.65310
3 O -0.90343 0.76750 -0.32068
4 H 0.31634 0.02579 0.13925
5 H 0.25503 -0.14182 0.10782
6 H -0.45029 -0.22835 -0.07533
7 H -0.21389 0.06269 0.08949
8 O 0.97148 -0.71479 0.36727
9 H -0.10996 0.05303 -0.75066
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.500088 5.909672 5.881622 ( 0.0000, 0.0000, 0.0000)
1 C 6.929645 5.890648 5.872334 ( 0.0000, 0.0000, 0.0000)
2 C 7.465674 5.905171 7.299764 ( 0.0000, 0.0000, 0.0000)
3 O 8.424870 5.260941 7.681044 ( 0.0000, 0.0000, 0.0000)
4 H 7.332211 4.998866 5.360996 ( 0.0000, 0.0000, 0.0000)
5 H 7.331375 6.790996 5.354614 ( 0.0000, 0.0000, 0.0000)
6 H 5.012000 5.880538 6.761248 ( 0.0000, 0.0000, 0.0000)
7 H 4.992931 5.976473 5.016696 ( 0.0000, 0.0000, 0.0000)
8 O 6.793623 6.692337 8.217217 ( 0.0000, 0.0000, 0.0000)
9 H 6.035990 7.196662 7.849573 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:16:39 -57.013444 -2.25
iter: 2 16:16:41 -57.013060 -3.61 -2.36
iter: 3 16:16:42 -57.009902c -3.20 -2.37
iter: 4 16:16:44 -57.009625c -4.98 -2.79
iter: 5 16:16:45 -57.009404c -4.82 -2.80
iter: 6 16:16:47 -57.009526c -4.48 -2.94
iter: 7 16:16:48 -57.009334c -4.64 -3.06
iter: 8 16:16:50 -57.009343c -5.57 -3.54
iter: 9 16:16:51 -57.009349c -5.33 -3.58
iter: 10 16:16:53 -57.009336c -5.60 -3.60
iter: 11 16:16:54 -57.009335c -7.33 -4.17c
iter: 12 16:16:56 -57.009335c -7.45c -4.27c
Converged after 12 iterations.
Dipole moment: (-0.691189, 0.342408, -0.544830) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +47.360511
Potential: -51.587581
External: +0.000000
XC: -52.829381
Entropy (-ST): -0.000000
Local: +0.047116
SIC: +0.000000
--------------------------
Free energy: -57.009335
Extrapolated: -57.009335
Band Eigenvalues Occupancy
0 -27.31800 2.00000
1 -25.28291 2.00000
2 -22.50213 2.00000
3 -17.61095 2.00000
4 -15.23270 2.00000
5 -13.70046 2.00000
6 -12.20122 2.00000
7 -11.48802 2.00000
8 -10.96833 2.00000
9 -10.36714 2.00000
10 -9.84836 2.00000
11 -8.96287 2.00000
12 -7.59070 2.00000
13 -6.32038 2.00000
14 -5.43650 2.00000
15 -1.27499 0.00000
16 -0.85989 0.00000
17 -0.01844 0.00000
18 0.12477 0.00000
19 0.37973 0.00000
20 0.55407 0.00000
21 0.73110 0.00000
Fermi level: -3.35439
Gap: 4.162 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.13396 0.25551 0.08590
1 C 0.10747 0.14326 0.03325
2 C 0.40096 -0.21520 0.47661
3 O -0.48460 0.46302 -0.29158
4 H 0.19996 0.06293 0.18215
5 H 0.16521 -0.14826 0.08063
6 H -0.36646 -0.26044 -0.07802
7 H -0.29854 0.06684 -0.09235
8 O 0.22413 -0.18143 0.06360
9 H 0.20893 -0.12422 -0.42365
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.493119 5.923991 5.884597 ( 0.0000, 0.0000, 0.0000)
1 C 6.922970 5.893544 5.869872 ( 0.0000, 0.0000, 0.0000)
2 C 7.456429 5.914771 7.307641 ( 0.0000, 0.0000, 0.0000)
3 O 8.411844 5.278966 7.677158 ( 0.0000, 0.0000, 0.0000)
4 H 7.350149 5.000414 5.369338 ( 0.0000, 0.0000, 0.0000)
5 H 7.347123 6.785846 5.358876 ( 0.0000, 0.0000, 0.0000)
6 H 4.987979 5.866495 6.753393 ( 0.0000, 0.0000, 0.0000)
7 H 4.980207 5.980170 5.021767 ( 0.0000, 0.0000, 0.0000)
8 O 6.805831 6.684946 8.232655 ( 0.0000, 0.0000, 0.0000)
9 H 6.063528 7.177135 7.821425 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:16:59 -57.059090 -1.87
iter: 2 16:17:00 -57.057911 -3.26 -2.13
iter: 3 16:17:02 -57.049872c -2.96 -2.14
iter: 4 16:17:03 -57.049670c -4.43 -2.49
iter: 5 16:17:05 -57.048894c -4.08 -2.51
iter: 6 16:17:07 -57.049313c -4.02 -2.76
iter: 7 16:17:09 -57.048759c -4.11 -2.83
iter: 8 16:17:10 -57.048763c -4.99 -3.26
iter: 9 16:17:12 -57.048746c -5.28 -3.39
iter: 10 16:17:13 -57.048747c -5.63 -3.47
iter: 11 16:17:15 -57.048742c -6.28 -3.79
iter: 12 16:17:16 -57.048741c -7.05 -4.00c
iter: 13 16:17:17 -57.048742c -7.04 -4.01c
iter: 14 16:17:19 -57.048741c -7.02 -4.09c
iter: 15 16:17:20 -57.048741c -7.72c -4.24c
Converged after 15 iterations.
Dipole moment: (-0.695635, 0.325905, -0.549502) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.223948
Potential: -53.094299
External: +0.000000
XC: -53.222207
Entropy (-ST): -0.000000
Local: +0.043817
SIC: +0.000000
--------------------------
Free energy: -57.048741
Extrapolated: -57.048741
Band Eigenvalues Occupancy
0 -27.50166 2.00000
1 -25.35029 2.00000
2 -22.50849 2.00000
3 -17.58657 2.00000
4 -15.14147 2.00000
5 -13.69493 2.00000
6 -12.21722 2.00000
7 -11.47941 2.00000
8 -11.06929 2.00000
9 -10.36982 2.00000
10 -9.88691 2.00000
11 -9.05742 2.00000
12 -7.58097 2.00000
13 -6.24479 2.00000
14 -5.48856 2.00000
15 -1.16467 0.00000
16 -0.79792 0.00000
17 -0.00658 0.00000
18 0.12031 0.00000
19 0.38247 0.00000
20 0.55307 0.00000
21 0.73144 0.00000
Fermi level: -3.32573
Gap: 4.324 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.13614 0.32980 -0.09151
1 C 0.21237 0.09119 0.33173
2 C 0.20492 -0.15639 0.07321
3 O 0.40083 -0.16090 -0.08740
4 H -0.00706 0.12577 0.24858
5 H 0.04126 -0.08372 0.02663
6 H -0.23722 -0.31938 -0.01657
7 H -0.25408 0.04544 -0.12719
8 O -0.22708 0.15497 -0.12510
9 H 0.04342 0.03488 -0.19607
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.489031 5.933363 5.883641 ( 0.0000, 0.0000, 0.0000)
1 C 6.923793 5.895658 5.873980 ( 0.0000, 0.0000, 0.0000)
2 C 7.456582 5.915535 7.311270 ( 0.0000, 0.0000, 0.0000)
3 O 8.413858 5.282081 7.674737 ( 0.0000, 0.0000, 0.0000)
4 H 7.355466 5.002789 5.375623 ( 0.0000, 0.0000, 0.0000)
5 H 7.352548 6.783091 5.360579 ( 0.0000, 0.0000, 0.0000)
6 H 4.977069 5.857401 6.750887 ( 0.0000, 0.0000, 0.0000)
7 H 4.972765 5.981939 5.021755 ( 0.0000, 0.0000, 0.0000)
8 O 6.807635 6.683947 8.235942 ( 0.0000, 0.0000, 0.0000)
9 H 6.071228 7.172600 7.809328 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:17:23 -57.065887 -2.68
iter: 2 16:17:24 -57.065753 -4.08 -2.55
iter: 3 16:17:26 -57.064472c -3.61 -2.56
iter: 4 16:17:27 -57.064459c -5.08 -2.98
iter: 5 16:17:29 -57.064388c -5.02 -2.99
iter: 6 16:17:30 -57.064364c -5.06 -3.07
iter: 7 16:17:32 -57.064340c -5.29 -3.42
iter: 8 16:17:33 -57.064345c -5.94 -3.69
iter: 9 16:17:35 -57.064342c -5.60 -3.77
iter: 10 16:17:36 -57.064339c -6.48 -3.88
iter: 11 16:17:38 -57.064339c -7.21 -4.37c
iter: 12 16:17:42 -57.064339c -7.37 -4.43c
iter: 13 16:17:43 -57.064339c -7.61c -4.52c
Converged after 13 iterations.
Dipole moment: (-0.694460, 0.315848, -0.551737) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.117415
Potential: -53.033571
External: +0.000000
XC: -53.190787
Entropy (-ST): -0.000000
Local: +0.042604
SIC: +0.000000
--------------------------
Free energy: -57.064339
Extrapolated: -57.064339
Band Eigenvalues Occupancy
0 -27.52720 2.00000
1 -25.36936 2.00000
2 -22.46994 2.00000
3 -17.59990 2.00000
4 -15.10549 2.00000
5 -13.66488 2.00000
6 -12.22059 2.00000
7 -11.48395 2.00000
8 -11.08221 2.00000
9 -10.37594 2.00000
10 -9.88191 2.00000
11 -9.07838 2.00000
12 -7.58343 2.00000
13 -6.24068 2.00000
14 -5.50395 2.00000
15 -1.15698 0.00000
16 -0.78077 0.00000
17 -0.00309 0.00000
18 0.11788 0.00000
19 0.38408 0.00000
20 0.55145 0.00000
21 0.73229 0.00000
Fermi level: -3.32561
Gap: 4.347 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.09553 0.35011 0.04972
1 C 0.08104 0.04506 0.28203
2 C 0.16826 -0.11409 0.02226
3 O 0.51773 -0.25267 -0.03346
4 H -0.05960 0.11440 0.25285
5 H 0.02305 -0.04917 0.03074
6 H -0.12674 -0.33822 -0.12543
7 H -0.19970 0.02991 -0.13781
8 O -0.28674 0.19177 -0.17775
9 H 0.01189 0.05873 -0.13544
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.468732 5.987779 5.885354 ( 0.0000, 0.0000, 0.0000)
1 C 6.925829 5.905665 5.898881 ( 0.0000, 0.0000, 0.0000)
2 C 7.465074 5.914880 7.330766 ( 0.0000, 0.0000, 0.0000)
3 O 8.437773 5.289057 7.662406 ( 0.0000, 0.0000, 0.0000)
4 H 7.376458 5.016836 5.412411 ( 0.0000, 0.0000, 0.0000)
5 H 7.377519 6.769634 5.369748 ( 0.0000, 0.0000, 0.0000)
6 H 4.926371 5.804642 6.732241 ( 0.0000, 0.0000, 0.0000)
7 H 4.934108 5.990495 5.016977 ( 0.0000, 0.0000, 0.0000)
8 O 6.810045 6.682649 8.244415 ( 0.0000, 0.0000, 0.0000)
9 H 6.102369 7.156729 7.749808 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:17:46 -57.149601 -1.27
iter: 2 16:17:47 -57.148715 -2.62 -1.87
iter: 3 16:17:49 -57.123510 -2.54 -1.89
iter: 4 16:17:50 -57.122890 -3.26 -2.22
iter: 5 16:17:52 -57.130971c -2.63 -2.32
iter: 6 16:17:53 -57.120610c -2.87 -2.24
iter: 7 16:17:55 -57.120711c -4.15 -2.89
iter: 8 16:17:56 -57.120676c -4.57 -2.92
iter: 9 16:17:57 -57.120683c -5.37 -3.34
iter: 10 16:17:59 -57.120672c -6.22 -3.44
iter: 11 16:18:00 -57.120693c -5.29 -3.51
iter: 12 16:18:02 -57.120689c -4.98 -3.48
iter: 13 16:18:03 -57.120669c -5.74 -3.52
iter: 14 16:18:05 -57.120669c -6.17 -4.01c
iter: 15 16:18:06 -57.120668c -7.34 -4.10c
iter: 16 16:18:08 -57.120669c -7.08 -4.17c
iter: 17 16:18:09 -57.120668c -7.55c -4.26c
Converged after 17 iterations.
Dipole moment: (-0.691247, 0.260423, -0.564303) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +47.167938
Potential: -51.633931
External: +0.000000
XC: -52.702299
Entropy (-ST): -0.000000
Local: +0.047624
SIC: +0.000000
--------------------------
Free energy: -57.120668
Extrapolated: -57.120668
Band Eigenvalues Occupancy
0 -27.56176 2.00000
1 -25.42619 2.00000
2 -22.28616 2.00000
3 -17.65895 2.00000
4 -14.95419 2.00000
5 -13.50322 2.00000
6 -12.20403 2.00000
7 -11.52261 2.00000
8 -11.08577 2.00000
9 -10.41030 2.00000
10 -9.81696 2.00000
11 -9.11836 2.00000
12 -7.59771 2.00000
13 -6.25031 2.00000
14 -5.59847 2.00000
15 -1.16806 0.00000
16 -0.72279 0.00000
17 -0.00299 0.00000
18 0.11685 0.00000
19 0.38843 0.00000
20 0.54192 0.00000
21 0.73628 0.00000
Fermi level: -3.39323
Gap: 4.430 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.13876 0.45924 0.17648
1 C -0.36738 -0.11706 -0.00992
2 C 0.11819 0.01382 -0.13931
3 O 0.51280 -0.28293 0.14103
4 H -0.28687 -0.03602 0.18966
5 H -0.08157 0.05989 0.09877
6 H 0.31065 -0.38640 -0.44256
7 H 0.33014 -0.04818 0.22267
8 O -0.33101 0.21709 -0.32054
9 H -0.06673 0.08254 0.10247
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.458025 6.016180 5.886220 ( 0.0000, 0.0000, 0.0000)
1 C 6.924002 5.908586 5.910086 ( 0.0000, 0.0000, 0.0000)
2 C 7.474264 5.911820 7.338039 ( 0.0000, 0.0000, 0.0000)
3 O 8.454363 5.287614 7.658363 ( 0.0000, 0.0000, 0.0000)
4 H 7.378764 5.022115 5.429924 ( 0.0000, 0.0000, 0.0000)
5 H 7.384628 6.764835 5.374774 ( 0.0000, 0.0000, 0.0000)
6 H 4.911663 5.778101 6.719994 ( 0.0000, 0.0000, 0.0000)
7 H 4.924196 5.993049 5.018051 ( 0.0000, 0.0000, 0.0000)
8 O 6.806420 6.684837 8.241204 ( 0.0000, 0.0000, 0.0000)
9 H 6.109750 7.154654 7.728841 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:18:12 -57.150320 -1.97
iter: 2 16:18:14 -57.150795 -3.28 -2.30
iter: 3 16:18:17 -57.148645c -3.86 -2.31
iter: 4 16:18:19 -57.148049c -4.11 -2.51
iter: 5 16:18:20 -57.147769c -4.31 -2.73
iter: 6 16:18:22 -57.147781c -4.86 -3.14
iter: 7 16:18:23 -57.147737c -5.39 -3.17
iter: 8 16:18:25 -57.147735c -5.12 -3.35
iter: 9 16:18:26 -57.147728c -6.34 -3.58
iter: 10 16:18:28 -57.147737c -6.17 -3.60
iter: 11 16:18:29 -57.147724c -6.18 -3.61
iter: 12 16:18:30 -57.147721c -5.92 -3.86
iter: 13 16:18:32 -57.147721c -7.05 -4.19c
iter: 14 16:18:33 -57.147721c -8.07c -4.41c
Converged after 14 iterations.
Dipole moment: (-0.686808, 0.231741, -0.568567) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +46.268470
Potential: -50.975346
External: +0.000000
XC: -52.492635
Entropy (-ST): -0.000000
Local: +0.051791
SIC: +0.000000
--------------------------
Free energy: -57.147721
Extrapolated: -57.147721
Band Eigenvalues Occupancy
0 -27.52491 2.00000
1 -25.44678 2.00000
2 -22.23905 2.00000
3 -17.69278 2.00000
4 -14.93235 2.00000
5 -13.43586 2.00000
6 -12.20633 2.00000
7 -11.53908 2.00000
8 -11.06028 2.00000
9 -10.43828 2.00000
10 -9.77010 2.00000
11 -9.09371 2.00000
12 -7.61166 2.00000
13 -6.28283 2.00000
14 -5.66232 2.00000
15 -1.18898 0.00000
16 -0.71034 0.00000
17 -0.00479 0.00000
18 0.13218 0.00000
19 0.39234 0.00000
20 0.53766 0.00000
21 0.73873 0.00000
Fermi level: -3.43587
Gap: 4.473 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.05603 0.54244 0.43289
1 C -0.43943 -0.11646 -0.14555
2 C 0.00602 0.10597 -0.18130
3 O 0.26146 -0.11728 0.17113
4 H -0.35066 -0.15043 0.09875
5 H -0.12050 0.05810 0.13769
6 H 0.39596 -0.38502 -0.48329
7 H 0.38854 -0.07228 0.13353
8 O -0.10127 0.07543 -0.23066
9 H -0.12908 0.08714 0.07927
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.436312 6.096181 5.898849 ( 0.0000, 0.0000, 0.0000)
1 C 6.912677 5.913981 5.933303 ( 0.0000, 0.0000, 0.0000)
2 C 7.497102 5.905876 7.351514 ( 0.0000, 0.0000, 0.0000)
3 O 8.494481 5.284714 7.651738 ( 0.0000, 0.0000, 0.0000)
4 H 7.375068 5.029869 5.472067 ( 0.0000, 0.0000, 0.0000)
5 H 7.397392 6.754149 5.390030 ( 0.0000, 0.0000, 0.0000)
6 H 4.886004 5.707328 6.682323 ( 0.0000, 0.0000, 0.0000)
7 H 4.909413 5.997270 5.021472 ( 0.0000, 0.0000, 0.0000)
8 O 6.798452 6.689990 8.229234 ( 0.0000, 0.0000, 0.0000)
9 H 6.122402 7.152598 7.681201 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:18:36 -57.212032 -1.20
iter: 2 16:18:38 -57.215741 -2.49 -1.94
iter: 3 16:18:39 -57.205909c -3.15 -1.95
iter: 4 16:18:40 -57.202546c -3.40 -2.13
iter: 5 16:18:42 -57.200925c -3.54 -2.35
iter: 6 16:18:43 -57.200863c -4.21 -2.80
iter: 7 16:18:45 -57.200740c -4.82 -2.85
iter: 8 16:18:46 -57.200709c -4.43 -3.00
iter: 9 16:18:48 -57.200643c -5.41 -3.21
iter: 10 16:18:52 -57.200657c -5.26 -3.29
iter: 11 16:18:53 -57.200642c -5.72 -3.34
iter: 12 16:18:55 -57.200641c -5.88 -3.79
iter: 13 16:18:56 -57.200640c -6.70 -3.81
iter: 14 16:18:57 -57.200638c -6.59 -4.00
iter: 15 16:18:59 -57.200638c -7.94c -4.32c
Converged after 15 iterations.
Dipole moment: (-0.682495, 0.158634, -0.587622) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +44.028182
Potential: -49.376656
External: +0.000000
XC: -51.903996
Entropy (-ST): -0.000000
Local: +0.051832
SIC: +0.000000
--------------------------
Free energy: -57.200638
Extrapolated: -57.200638
Band Eigenvalues Occupancy
0 -27.40833 2.00000
1 -25.44271 2.00000
2 -22.21147 2.00000
3 -17.74635 2.00000
4 -14.87091 2.00000
5 -13.26489 2.00000
6 -12.20503 2.00000
7 -11.57639 2.00000
8 -10.94228 2.00000
9 -10.49831 2.00000
10 -9.64217 2.00000
11 -8.99344 2.00000
12 -7.61549 2.00000
13 -6.33821 2.00000
14 -5.91804 2.00000
15 -1.24154 0.00000
16 -0.70177 0.00000
17 -0.01613 0.00000
18 0.17003 0.00000
19 0.39708 0.00000
20 0.51864 0.00000
21 0.74463 0.00000
Fermi level: -3.52604
Gap: 4.676 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.03320 0.38393 0.63351
1 C -0.21991 -0.03999 -0.30279
2 C -0.20037 0.23289 -0.21659
3 O -0.44484 0.33309 0.15029
4 H -0.50560 -0.40849 -0.15762
5 H -0.20157 0.02363 0.18095
6 H 0.60393 -0.26054 -0.55045
7 H 0.66971 -0.04246 0.21902
8 O 0.34479 -0.14774 -0.01807
9 H -0.16252 0.01310 0.07000
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.433047 6.113941 5.908608 ( 0.0000, 0.0000, 0.0000)
1 C 6.907389 5.912382 5.932867 ( 0.0000, 0.0000, 0.0000)
2 C 7.503765 5.904119 7.346919 ( 0.0000, 0.0000, 0.0000)
3 O 8.501162 5.281826 7.655146 ( 0.0000, 0.0000, 0.0000)
4 H 7.357362 5.023594 5.474868 ( 0.0000, 0.0000, 0.0000)
5 H 7.389497 6.754960 5.394885 ( 0.0000, 0.0000, 0.0000)
6 H 4.902892 5.693708 6.667286 ( 0.0000, 0.0000, 0.0000)
7 H 4.926575 5.995409 5.027637 ( 0.0000, 0.0000, 0.0000)
8 O 6.794431 6.693532 8.217773 ( 0.0000, 0.0000, 0.0000)
9 H 6.112232 7.159628 7.686629 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:19:02 -57.253074 -2.16
iter: 2 16:19:03 -57.251819 -3.54 -2.30
iter: 3 16:19:05 -57.245673c -2.91 -2.32
iter: 4 16:19:06 -57.245413c -4.46 -2.60
iter: 5 16:19:08 -57.245262c -4.72 -2.62
iter: 6 16:19:09 -57.245093c -3.86 -2.70
iter: 7 16:19:11 -57.244777c -4.45 -2.91
iter: 8 16:19:12 -57.244802c -4.84 -3.33
iter: 9 16:19:13 -57.244779c -5.15 -3.49
iter: 10 16:19:15 -57.244774c -5.65 -3.51
iter: 11 16:19:16 -57.244772c -6.75 -3.88
iter: 12 16:19:18 -57.244772c -7.25 -4.04c
iter: 13 16:19:19 -57.244772c -6.99 -4.09c
iter: 14 16:19:21 -57.244772c -7.43c -4.37c
Converged after 14 iterations.
Dipole moment: (-0.679998, 0.142962, -0.594252) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +44.900409
Potential: -50.065377
External: +0.000000
XC: -52.132914
Entropy (-ST): -0.000000
Local: +0.053111
SIC: +0.000000
--------------------------
Free energy: -57.244772
Extrapolated: -57.244772
Band Eigenvalues Occupancy
0 -27.34440 2.00000
1 -25.42014 2.00000
2 -22.30981 2.00000
3 -17.77774 2.00000
4 -14.91888 2.00000
5 -13.28735 2.00000
6 -12.18897 2.00000
7 -11.58602 2.00000
8 -10.95173 2.00000
9 -10.50386 2.00000
10 -9.62318 2.00000
11 -8.93053 2.00000
12 -7.60754 2.00000
13 -6.35210 2.00000
14 -6.00660 2.00000
15 -1.24558 0.00000
16 -0.70048 0.00000
17 0.00940 0.00000
18 0.17656 0.00000
19 0.39937 0.00000
20 0.51734 0.00000
21 0.74674 0.00000
Fermi level: -3.58728
Gap: 4.761 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.55578 0.55068 0.25719
1 C -0.12013 0.02247 -0.18535
2 C -0.33214 0.27326 -0.13151
3 O -0.67389 0.49539 0.06869
4 H -0.46997 -0.43763 -0.24201
5 H -0.14300 0.00049 0.11279
6 H 0.17618 -0.51995 -0.00605
7 H 0.48252 -0.04354 0.03585
8 O 0.61123 -0.29126 0.22329
9 H -0.18756 -0.00164 -0.11479
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.430656 6.188488 5.932802 ( 0.0000, 0.0000, 0.0000)
1 C 6.889156 5.911899 5.936859 ( 0.0000, 0.0000, 0.0000)
2 C 7.511344 5.908508 7.339798 ( 0.0000, 0.0000, 0.0000)
3 O 8.511988 5.288761 7.660556 ( 0.0000, 0.0000, 0.0000)
4 H 7.318673 5.005877 5.490810 ( 0.0000, 0.0000, 0.0000)
5 H 7.381302 6.752295 5.411421 ( 0.0000, 0.0000, 0.0000)
6 H 4.920865 5.628671 6.627056 ( 0.0000, 0.0000, 0.0000)
7 H 4.960493 5.993632 5.043776 ( 0.0000, 0.0000, 0.0000)
8 O 6.795977 6.697560 8.202201 ( 0.0000, 0.0000, 0.0000)
9 H 6.105411 7.163583 7.671892 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:19:26 -57.336595 -1.36
iter: 2 16:19:27 -57.337990 -2.69 -2.00
iter: 3 16:19:29 -57.324828c -2.75 -2.01
iter: 4 16:19:30 -57.324800c -3.77 -2.39
iter: 5 16:19:32 -57.322985c -3.70 -2.44
iter: 6 16:19:33 -57.323454c -4.20 -2.78
iter: 7 16:19:35 -57.322899c -4.37 -2.78
iter: 8 16:19:36 -57.322884c -4.51 -3.05
iter: 9 16:19:38 -57.322857c -5.18 -3.30
iter: 10 16:19:39 -57.322858c -5.29 -3.35
iter: 11 16:19:40 -57.322851c -6.32 -3.70
iter: 12 16:19:42 -57.322849c -6.33 -3.84
iter: 13 16:19:43 -57.322852c -6.12 -3.90
iter: 14 16:19:45 -57.322849c -6.73 -3.92
iter: 15 16:19:46 -57.322849c -6.76 -4.18c
iter: 16 16:19:48 -57.322849c -7.39 -4.37c
iter: 17 16:19:49 -57.322849c -7.91c -4.55c
Converged after 17 iterations.
Dipole moment: (-0.689150, 0.090951, -0.623865) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +45.295974
Potential: -50.562351
External: +0.000000
XC: -52.115833
Entropy (-ST): -0.000000
Local: +0.059362
SIC: +0.000000
--------------------------
Free energy: -57.322849
Extrapolated: -57.322849
Band Eigenvalues Occupancy
0 -27.27850 2.00000
1 -25.32374 2.00000
2 -22.52143 2.00000
3 -17.79943 2.00000
4 -14.87351 2.00000
5 -13.21201 2.00000
6 -12.20660 2.00000
7 -11.63235 2.00000
8 -10.80451 2.00000
9 -10.47561 2.00000
10 -9.56209 2.00000
11 -8.82761 2.00000
12 -7.54453 2.00000
13 -6.41165 2.00000
14 -6.29268 2.00000
15 -1.22901 0.00000
16 -0.71353 0.00000
17 0.02228 0.00000
18 0.19391 0.00000
19 0.39697 0.00000
20 0.49253 0.00000
21 0.75288 0.00000
Fermi level: -3.58728
Gap: 5.064 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.16147 -0.23773 0.47504
1 C 0.46283 0.14461 -0.04345
2 C -0.33024 0.16188 0.12030
3 O -0.93230 0.64806 -0.14740
4 H -0.55241 -0.35779 -0.34754
5 H -0.02755 -0.05519 -0.05823
6 H 0.25934 -0.20650 -0.07870
7 H 0.36722 0.14047 -0.13317
8 O 0.54329 -0.11841 0.29148
9 H -0.04097 -0.14998 -0.04411
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.454137 6.192548 5.955353 ( 0.0000, 0.0000, 0.0000)
1 C 6.882712 5.905897 5.917496 ( 0.0000, 0.0000, 0.0000)
2 C 7.493591 5.921279 7.316718 ( 0.0000, 0.0000, 0.0000)
3 O 8.478675 5.302522 7.673822 ( 0.0000, 0.0000, 0.0000)
4 H 7.262916 4.971716 5.461679 ( 0.0000, 0.0000, 0.0000)
5 H 7.355337 6.761067 5.413948 ( 0.0000, 0.0000, 0.0000)
6 H 4.978151 5.619385 6.615780 ( 0.0000, 0.0000, 0.0000)
7 H 5.025901 5.988150 5.058136 ( 0.0000, 0.0000, 0.0000)
8 O 6.807216 6.699795 8.194594 ( 0.0000, 0.0000, 0.0000)
9 H 6.079567 7.171474 7.709106 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:19:52 -57.410033 -1.34
iter: 2 16:19:54 -57.405976 -2.71 -1.88
iter: 3 16:19:55 -57.375553 -2.29 -1.89
iter: 4 16:19:56 -57.375049 -4.03 -2.25
iter: 5 16:20:00 -57.375150c -3.64 -2.24
iter: 6 16:20:02 -57.372469c -3.37 -2.29
iter: 7 16:20:03 -57.372183c -4.48 -2.75
iter: 8 16:20:05 -57.372260c -4.44 -2.94
iter: 9 16:20:06 -57.372184c -4.79 -3.21
iter: 10 16:20:07 -57.372174c -5.76 -3.31
iter: 11 16:20:09 -57.372180c -5.68 -3.43
iter: 12 16:20:10 -57.372171c -5.70 -3.64
iter: 13 16:20:12 -57.372170c -7.34 -3.90
iter: 14 16:20:13 -57.372175c -5.89 -3.91
iter: 15 16:20:15 -57.372172c -5.83 -3.89
iter: 16 16:20:16 -57.372170c -6.62 -4.07c
iter: 17 16:20:18 -57.372171c -7.17 -4.30c
iter: 18 16:20:19 -57.372170c -7.05 -4.34c
iter: 19 16:20:21 -57.372170c -8.56c -4.60c
Converged after 19 iterations.
Dipole moment: (-0.706476, 0.089888, -0.640255) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +50.146723
Potential: -54.295208
External: +0.000000
XC: -53.277817
Entropy (-ST): -0.000000
Local: +0.054132
SIC: +0.000000
--------------------------
Free energy: -57.372170
Extrapolated: -57.372170
Band Eigenvalues Occupancy
0 -27.33190 2.00000
1 -25.20146 2.00000
2 -22.88482 2.00000
3 -17.80535 2.00000
4 -14.88816 2.00000
5 -13.45337 2.00000
6 -12.17767 2.00000
7 -11.71644 2.00000
8 -10.85656 2.00000
9 -10.35721 2.00000
10 -9.64940 2.00000
11 -8.80850 2.00000
12 -7.45360 2.00000
13 -6.48410 2.00000
14 -6.19644 2.00000
15 -1.13538 0.00000
16 -0.69884 0.00000
17 0.07487 0.00000
18 0.16641 0.00000
19 0.39015 0.00000
20 0.48830 0.00000
21 0.75330 0.00000
Fermi level: -3.58728
Gap: 5.061 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.33916 0.54988 -0.48374
1 C 0.81083 0.00864 0.32693
2 C -0.00522 -0.14489 0.46038
3 O -0.44784 0.31750 -0.35758
4 H -0.39290 0.06028 -0.15388
5 H 0.22432 -0.07239 -0.34084
6 H -0.55544 -0.98934 0.85257
7 H -0.14952 0.16911 -0.40663
8 O -0.10464 0.35331 0.16621
9 H 0.21979 -0.28405 0.00102
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.447839 6.224234 5.963300 ( 0.0000, 0.0000, 0.0000)
1 C 6.888642 5.908294 5.925835 ( 0.0000, 0.0000, 0.0000)
2 C 7.492931 5.923736 7.324083 ( 0.0000, 0.0000, 0.0000)
3 O 8.479973 5.310968 7.668987 ( 0.0000, 0.0000, 0.0000)
4 H 7.252205 4.970036 5.471226 ( 0.0000, 0.0000, 0.0000)
5 H 7.362390 6.756394 5.416381 ( 0.0000, 0.0000, 0.0000)
6 H 4.969104 5.582750 6.604732 ( 0.0000, 0.0000, 0.0000)
7 H 5.026439 5.992834 5.057772 ( 0.0000, 0.0000, 0.0000)
8 O 6.808869 6.704308 8.195663 ( 0.0000, 0.0000, 0.0000)
9 H 6.089233 7.163607 7.691748 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:20:23 -57.444317 -1.77
iter: 2 16:20:25 -57.438732 -3.18 -2.06
iter: 3 16:20:26 -57.417120 -2.13 -2.08
iter: 4 16:20:28 -57.412215 -3.58 -2.30
iter: 5 16:20:29 -57.411901c -4.24 -2.44
iter: 6 16:20:31 -57.411144c -3.77 -2.49
iter: 7 16:20:34 -57.410535c -4.41 -2.67
iter: 8 16:20:36 -57.410306c -4.18 -2.84
iter: 9 16:20:37 -57.410314c -5.14 -3.22
iter: 10 16:20:39 -57.410302c -5.42 -3.27
iter: 11 16:20:40 -57.410293c -5.59 -3.43
iter: 12 16:20:42 -57.410291c -6.46 -3.78
iter: 13 16:20:43 -57.410290c -6.81 -3.84
iter: 14 16:20:45 -57.410291c -6.30 -3.94
iter: 15 16:20:46 -57.410290c -6.83 -4.06c
iter: 16 16:20:48 -57.410290c -7.52c -4.20c
Converged after 16 iterations.
Dipole moment: (-0.695012, 0.065630, -0.649290) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.364697
Potential: -53.850315
External: +0.000000
XC: -52.979077
Entropy (-ST): -0.000000
Local: +0.054406
SIC: +0.000000
--------------------------
Free energy: -57.410290
Extrapolated: -57.410290
Band Eigenvalues Occupancy
0 -27.38940 2.00000
1 -25.26563 2.00000
2 -22.75478 2.00000
3 -17.78622 2.00000
4 -14.85875 2.00000
5 -13.31171 2.00000
6 -12.13612 2.00000
7 -11.70873 2.00000
8 -10.76634 2.00000
9 -10.35800 2.00000
10 -9.62158 2.00000
11 -8.84654 2.00000
12 -7.46512 2.00000
13 -6.64760 2.00000
14 -6.19297 2.00000
15 -1.13856 0.00000
16 -0.68932 0.00000
17 0.05779 0.00000
18 0.18998 0.00000
19 0.39200 0.00000
20 0.47491 0.00000
21 0.75601 0.00000
Fermi level: -3.58728
Gap: 5.054 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.12980 -0.48655 0.02707
1 C 0.39475 0.13530 0.27150
2 C -0.11563 -0.00202 0.25513
3 O -0.12117 0.08079 -0.16180
4 H -0.38900 0.02137 -0.17206
5 H 0.25930 -0.03371 -0.34802
6 H 0.03828 -0.15770 0.09470
7 H 0.03421 0.33268 -0.15392
8 O -0.07379 0.33941 0.22457
9 H 0.05593 -0.18137 0.02108
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.447438 6.207772 5.958564 ( 0.0000, 0.0000, 0.0000)
1 C 6.900365 5.910483 5.930197 ( 0.0000, 0.0000, 0.0000)
2 C 7.487301 5.924388 7.331420 ( 0.0000, 0.0000, 0.0000)
3 O 8.474325 5.313137 7.664296 ( 0.0000, 0.0000, 0.0000)
4 H 7.252939 4.973910 5.465797 ( 0.0000, 0.0000, 0.0000)
5 H 7.370399 6.755651 5.406946 ( 0.0000, 0.0000, 0.0000)
6 H 4.962123 5.585997 6.615912 ( 0.0000, 0.0000, 0.0000)
7 H 5.019038 5.999385 5.050864 ( 0.0000, 0.0000, 0.0000)
8 O 6.809135 6.709026 8.204458 ( 0.0000, 0.0000, 0.0000)
9 H 6.093959 7.157572 7.691709 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:20:51 -57.435052 -2.33
iter: 2 16:20:52 -57.434681 -3.65 -2.41
iter: 3 16:20:54 -57.432297c -3.22 -2.42
iter: 4 16:20:55 -57.431954c -4.76 -2.71
iter: 5 16:20:57 -57.431757c -4.81 -2.73
iter: 6 16:20:58 -57.431822c -4.37 -2.87
iter: 7 16:21:00 -57.431618c -4.59 -3.06
iter: 8 16:21:01 -57.431624c -5.43 -3.59
iter: 9 16:21:03 -57.431621c -6.00 -3.71
iter: 10 16:21:04 -57.431622c -6.04 -3.73
iter: 11 16:21:06 -57.431620c -6.63 -4.03c
iter: 12 16:21:09 -57.431620c -7.37 -4.27c
iter: 13 16:21:11 -57.431619c -8.48c -4.28c
Converged after 13 iterations.
Dipole moment: (-0.685856, 0.069215, -0.644133) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.428955
Potential: -53.910466
External: +0.000000
XC: -53.003639
Entropy (-ST): -0.000000
Local: +0.053530
SIC: +0.000000
--------------------------
Free energy: -57.431619
Extrapolated: -57.431619
Band Eigenvalues Occupancy
0 -27.43338 2.00000
1 -25.33311 2.00000
2 -22.64145 2.00000
3 -17.77527 2.00000
4 -14.84997 2.00000
5 -13.33173 2.00000
6 -12.06723 2.00000
7 -11.73532 2.00000
8 -10.81937 2.00000
9 -10.36713 2.00000
10 -9.63584 2.00000
11 -8.92489 2.00000
12 -7.49431 2.00000
13 -6.53512 2.00000
14 -6.20228 2.00000
15 -1.14510 0.00000
16 -0.67610 0.00000
17 0.05438 0.00000
18 0.19679 0.00000
19 0.39524 0.00000
20 0.48070 0.00000
21 0.75512 0.00000
Fermi level: -3.58728
Gap: 5.057 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.01849 -0.31536 0.13253
1 C -0.09684 0.11160 0.05599
2 C -0.11865 0.13326 0.09315
3 O 0.14989 -0.10183 0.03597
4 H -0.29022 0.00064 -0.09226
5 H 0.19282 -0.05508 -0.22395
6 H 0.11213 -0.16850 -0.03846
7 H 0.08758 0.24137 -0.07888
8 O -0.01457 0.20559 0.18792
9 H -0.10080 -0.05534 -0.00484
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.451198 6.205144 5.964223 ( 0.0000, 0.0000, 0.0000)
1 C 6.905687 5.913285 5.933187 ( 0.0000, 0.0000, 0.0000)
2 C 7.481103 5.928756 7.335846 ( 0.0000, 0.0000, 0.0000)
3 O 8.468559 5.316925 7.663121 ( 0.0000, 0.0000, 0.0000)
4 H 7.230769 4.968783 5.458152 ( 0.0000, 0.0000, 0.0000)
5 H 7.374807 6.754575 5.398038 ( 0.0000, 0.0000, 0.0000)
6 H 4.970125 5.569161 6.616852 ( 0.0000, 0.0000, 0.0000)
7 H 5.031050 6.008126 5.047852 ( 0.0000, 0.0000, 0.0000)
8 O 6.810573 6.718546 8.210311 ( 0.0000, 0.0000, 0.0000)
9 H 6.089745 7.154063 7.695160 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:21:14 -57.449967 -2.45
iter: 2 16:21:15 -57.449898 -3.78 -2.47
iter: 3 16:21:17 -57.448611c -3.80 -2.49
iter: 4 16:21:18 -57.448562c -5.20 -2.79
iter: 5 16:21:20 -57.448413c -4.62 -2.81
iter: 6 16:21:21 -57.448407c -4.66 -3.04
iter: 7 16:21:22 -57.448362c -5.62 -3.27
iter: 8 16:21:24 -57.448352c -5.45 -3.42
iter: 9 16:21:25 -57.448351c -6.60 -3.75
iter: 10 16:21:27 -57.448352c -6.04 -3.77
iter: 11 16:21:28 -57.448350c -6.98 -4.04c
iter: 12 16:21:30 -57.448350c -7.03 -4.27c
iter: 13 16:21:31 -57.448350c -7.24 -4.33c
iter: 14 16:21:33 -57.448350c -8.18c -4.51c
Converged after 14 iterations.
Dipole moment: (-0.683320, 0.065016, -0.648949) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.331375
Potential: -53.869244
External: +0.000000
XC: -52.964060
Entropy (-ST): -0.000000
Local: +0.053579
SIC: +0.000000
--------------------------
Free energy: -57.448350
Extrapolated: -57.448350
Band Eigenvalues Occupancy
0 -27.44351 2.00000
1 -25.34079 2.00000
2 -22.62757 2.00000
3 -17.73912 2.00000
4 -14.82692 2.00000
5 -13.36178 2.00000
6 -12.00963 2.00000
7 -11.75258 2.00000
8 -10.82800 2.00000
9 -10.34801 2.00000
10 -9.64158 2.00000
11 -8.97427 2.00000
12 -7.49480 2.00000
13 -6.51772 2.00000
14 -6.18746 2.00000
15 -1.15474 0.00000
16 -0.68090 0.00000
17 0.05649 0.00000
18 0.19556 0.00000
19 0.39514 0.00000
20 0.47475 0.00000
21 0.75467 0.00000
Fermi level: -3.58728
Gap: 5.033 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.06447 -0.32838 0.13572
1 C -0.29956 0.04392 -0.09488
2 C 0.04655 0.13019 0.05428
3 O 0.23961 -0.16462 0.12923
4 H -0.17237 0.10533 0.03666
5 H 0.15996 -0.10673 -0.14429
6 H 0.15446 -0.07333 -0.17926
7 H 0.07016 0.23640 0.04138
8 O -0.03377 0.13615 0.09760
9 H -0.14539 -0.00421 -0.00030
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.454484 6.201551 5.972760 ( 0.0000, 0.0000, 0.0000)
1 C 6.906131 5.916821 5.935222 ( 0.0000, 0.0000, 0.0000)
2 C 7.478468 5.934549 7.342138 ( 0.0000, 0.0000, 0.0000)
3 O 8.466678 5.318644 7.664096 ( 0.0000, 0.0000, 0.0000)
4 H 7.199747 4.964753 5.451859 ( 0.0000, 0.0000, 0.0000)
5 H 7.381293 6.750827 5.386478 ( 0.0000, 0.0000, 0.0000)
6 H 4.982919 5.544427 6.613460 ( 0.0000, 0.0000, 0.0000)
7 H 5.047710 6.022136 5.046074 ( 0.0000, 0.0000, 0.0000)
8 O 6.811102 6.731982 8.216280 ( 0.0000, 0.0000, 0.0000)
9 H 6.080393 7.151487 7.699063 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:21:35 -57.467371 -2.24
iter: 2 16:21:37 -57.467181 -3.60 -2.32
iter: 3 16:21:38 -57.464416c -3.44 -2.34
iter: 4 16:21:40 -57.464321c -5.01 -2.70
iter: 5 16:21:44 -57.464082c -4.40 -2.71
iter: 6 16:21:45 -57.464087c -4.42 -2.92
iter: 7 16:21:46 -57.463983c -5.05 -3.11
iter: 8 16:21:48 -57.463985c -5.25 -3.34
iter: 9 16:21:49 -57.463978c -6.26 -3.59
iter: 10 16:21:51 -57.463992c -5.35 -3.63
iter: 11 16:21:52 -57.463977c -5.81 -3.62
iter: 12 16:21:54 -57.463976c -6.48 -4.13c
iter: 13 16:21:55 -57.463977c -7.48c -4.21c
Converged after 13 iterations.
Dipole moment: (-0.682695, 0.059795, -0.656352) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.798609
Potential: -53.477693
External: +0.000000
XC: -52.838206
Entropy (-ST): -0.000000
Local: +0.053314
SIC: +0.000000
--------------------------
Free energy: -57.463977
Extrapolated: -57.463977
Band Eigenvalues Occupancy
0 -27.41029 2.00000
1 -25.32935 2.00000
2 -22.65749 2.00000
3 -17.67828 2.00000
4 -14.79219 2.00000
5 -13.39688 2.00000
6 -11.95722 2.00000
7 -11.76712 2.00000
8 -10.83529 2.00000
9 -10.33317 2.00000
10 -9.64378 2.00000
11 -9.00306 2.00000
12 -7.49323 2.00000
13 -6.50867 2.00000
14 -6.17711 2.00000
15 -1.16657 0.00000
16 -0.69615 0.00000
17 0.06068 0.00000
18 0.19200 0.00000
19 0.39417 0.00000
20 0.46579 0.00000
21 0.75365 0.00000
Fermi level: -3.58728
Gap: 5.011 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.14179 -0.25804 0.11163
1 C -0.28949 0.00172 -0.12525
2 C 0.18603 0.07887 -0.01233
3 O 0.14350 -0.08606 0.17599
4 H -0.02190 0.15604 0.14005
5 H 0.08226 -0.17232 -0.04847
6 H 0.12908 -0.01965 -0.26100
7 H -0.00708 0.22255 0.11919
8 O -0.01194 0.02770 -0.03503
9 H -0.11323 -0.00494 0.01800
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.453173 6.200709 5.981369 ( 0.0000, 0.0000, 0.0000)
1 C 6.901895 5.920319 5.937195 ( 0.0000, 0.0000, 0.0000)
2 C 7.481172 5.939738 7.347552 ( 0.0000, 0.0000, 0.0000)
3 O 8.469317 5.319440 7.667127 ( 0.0000, 0.0000, 0.0000)
4 H 7.176028 4.964743 5.452643 ( 0.0000, 0.0000, 0.0000)
5 H 7.388529 6.743857 5.378140 ( 0.0000, 0.0000, 0.0000)
6 H 4.991883 5.519722 6.604241 ( 0.0000, 0.0000, 0.0000)
7 H 5.058423 6.037104 5.046915 ( 0.0000, 0.0000, 0.0000)
8 O 6.811426 6.742521 8.219536 ( 0.0000, 0.0000, 0.0000)
9 H 6.072923 7.148793 7.698247 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:21:58 -57.478056 -2.32
iter: 2 16:21:59 -57.477871 -3.68 -2.38
iter: 3 16:22:01 -57.475373c -3.35 -2.39
iter: 4 16:22:02 -57.475261c -5.04 -2.76
iter: 5 16:22:04 -57.475088c -4.67 -2.77
iter: 6 16:22:05 -57.475132c -4.42 -2.95
iter: 7 16:22:07 -57.475001c -4.71 -3.11
iter: 8 16:22:08 -57.475013c -5.45 -3.50
iter: 9 16:22:10 -57.475006c -5.39 -3.58
iter: 10 16:22:11 -57.475002c -5.98 -3.61
iter: 11 16:22:13 -57.475001c -7.22 -4.13c
iter: 12 16:22:14 -57.475001c -7.14 -4.18c
iter: 13 16:22:18 -57.475001c -7.35 -4.26c
iter: 14 16:22:19 -57.475001c -8.52c -4.62c
Converged after 14 iterations.
Dipole moment: (-0.682533, 0.053625, -0.665537) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.268595
Potential: -53.080901
External: +0.000000
XC: -52.717156
Entropy (-ST): -0.000000
Local: +0.054461
SIC: +0.000000
--------------------------
Free energy: -57.475001
Extrapolated: -57.475001
Band Eigenvalues Occupancy
0 -27.36379 2.00000
1 -25.31305 2.00000
2 -22.69904 2.00000
3 -17.63407 2.00000
4 -14.75243 2.00000
5 -13.40855 2.00000
6 -11.93484 2.00000
7 -11.77620 2.00000
8 -10.83754 2.00000
9 -10.32822 2.00000
10 -9.63846 2.00000
11 -9.00321 2.00000
12 -7.48876 2.00000
13 -6.52831 2.00000
14 -6.17488 2.00000
15 -1.16915 0.00000
16 -0.70979 0.00000
17 0.06271 0.00000
18 0.19277 0.00000
19 0.39333 0.00000
20 0.45841 0.00000
21 0.75316 0.00000
Fermi level: -3.58728
Gap: 5.006 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.14538 -0.18741 0.09474
1 C -0.12941 -0.01322 -0.04890
2 C 0.18289 0.03905 -0.07330
3 O 0.00800 0.03035 0.16799
4 H 0.07526 0.11421 0.16260
5 H -0.00891 -0.18526 0.01080
6 H 0.08181 0.01113 -0.26807
7 H -0.08062 0.21839 0.13346
8 O 0.01523 -0.04143 -0.14389
9 H -0.04613 -0.03509 0.05401
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.447989 6.201589 5.990967 ( 0.0000, 0.0000, 0.0000)
1 C 6.895305 5.924030 5.940487 ( 0.0000, 0.0000, 0.0000)
2 C 7.487365 5.945271 7.351719 ( 0.0000, 0.0000, 0.0000)
3 O 8.474278 5.321240 7.672473 ( 0.0000, 0.0000, 0.0000)
4 H 7.158289 4.967523 5.459690 ( 0.0000, 0.0000, 0.0000)
5 H 7.396325 6.733100 5.372103 ( 0.0000, 0.0000, 0.0000)
6 H 4.997374 5.493536 6.588902 ( 0.0000, 0.0000, 0.0000)
7 H 5.063367 6.055227 5.050277 ( 0.0000, 0.0000, 0.0000)
8 O 6.812341 6.750655 8.219816 ( 0.0000, 0.0000, 0.0000)
9 H 6.067836 7.144594 7.693702 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:22:22 -57.487433 -2.27
iter: 2 16:22:23 -57.487470 -3.61 -2.42
iter: 3 16:22:25 -57.485398c -3.45 -2.43
iter: 4 16:22:26 -57.485443c -4.50 -2.84
iter: 5 16:22:28 -57.485206c -4.50 -2.85
iter: 6 16:22:29 -57.485231c -4.96 -3.05
iter: 7 16:22:31 -57.485176c -5.31 -3.26
iter: 8 16:22:32 -57.485187c -5.38 -3.51
iter: 9 16:22:34 -57.485188c -5.27 -3.63
iter: 10 16:22:35 -57.485178c -5.95 -3.62
iter: 11 16:22:36 -57.485177c -6.70 -4.16c
iter: 12 16:22:38 -57.485177c -7.79c -4.21c
Converged after 12 iterations.
Dipole moment: (-0.682908, 0.047229, -0.677376) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.010372
Potential: -52.885821
External: +0.000000
XC: -52.664442
Entropy (-ST): -0.000000
Local: +0.054714
SIC: +0.000000
--------------------------
Free energy: -57.485177
Extrapolated: -57.485177
Band Eigenvalues Occupancy
0 -27.32499 2.00000
1 -25.29708 2.00000
2 -22.74232 2.00000
3 -17.61638 2.00000
4 -14.71639 2.00000
5 -13.40447 2.00000
6 -11.93598 2.00000
7 -11.78900 2.00000
8 -10.84076 2.00000
9 -10.32780 2.00000
10 -9.62819 2.00000
11 -8.98575 2.00000
12 -7.47953 2.00000
13 -6.57352 2.00000
14 -6.17494 2.00000
15 -1.16163 0.00000
16 -0.71973 0.00000
17 0.06298 0.00000
18 0.19864 0.00000
19 0.39311 0.00000
20 0.45248 0.00000
21 0.75350 0.00000
Fermi level: -3.58728
Gap: 5.013 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.07674 -0.13991 0.06871
1 C 0.06930 -0.02724 0.04176
2 C 0.08185 0.00159 -0.09444
3 O -0.09681 0.13230 0.12362
4 H 0.12608 0.00425 0.13003
5 H -0.10058 -0.14103 0.03399
6 H 0.02140 0.01538 -0.21624
7 H -0.13258 0.22568 0.10596
8 O 0.04742 -0.06850 -0.18640
9 H 0.00489 -0.06075 0.08726
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.441658 6.200670 5.999873 ( 0.0000, 0.0000, 0.0000)
1 C 6.889761 5.927013 5.944804 ( 0.0000, 0.0000, 0.0000)
2 C 7.493885 5.950638 7.354064 ( 0.0000, 0.0000, 0.0000)
3 O 8.478746 5.325068 7.679508 ( 0.0000, 0.0000, 0.0000)
4 H 7.148592 4.971049 5.470230 ( 0.0000, 0.0000, 0.0000)
5 H 7.402619 6.720445 5.367859 ( 0.0000, 0.0000, 0.0000)
6 H 4.998977 5.470238 6.571124 ( 0.0000, 0.0000, 0.0000)
7 H 5.061801 6.075971 5.055165 ( 0.0000, 0.0000, 0.0000)
8 O 6.814413 6.755755 8.217490 ( 0.0000, 0.0000, 0.0000)
9 H 6.065408 7.138786 7.688379 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:22:41 -57.495311 -2.30
iter: 2 16:22:42 -57.495479 -3.63 -2.45
iter: 3 16:22:44 -57.494071c -3.79 -2.46
iter: 4 16:22:45 -57.494089c -4.58 -2.84
iter: 5 16:22:47 -57.493931c -4.71 -2.91
iter: 6 16:22:48 -57.493959c -5.19 -3.17
iter: 7 16:22:52 -57.493924c -5.74 -3.29
iter: 8 16:22:53 -57.493926c -5.32 -3.48
iter: 9 16:22:55 -57.493920c -5.61 -3.67
iter: 10 16:22:56 -57.493918c -6.27 -3.71
iter: 11 16:22:58 -57.493918c -6.91 -4.16c
iter: 12 16:22:59 -57.493917c -7.75c -4.25c
Converged after 12 iterations.
Dipole moment: (-0.684940, 0.043322, -0.689692) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.253013
Potential: -53.064786
External: +0.000000
XC: -52.737072
Entropy (-ST): -0.000000
Local: +0.054928
SIC: +0.000000
--------------------------
Free energy: -57.493917
Extrapolated: -57.493917
Band Eigenvalues Occupancy
0 -27.31283 2.00000
1 -25.28420 2.00000
2 -22.77236 2.00000
3 -17.62825 2.00000
4 -14.69628 2.00000
5 -13.39659 2.00000
6 -11.94988 2.00000
7 -11.81126 2.00000
8 -10.85189 2.00000
9 -10.32648 2.00000
10 -9.61968 2.00000
11 -8.96195 2.00000
12 -7.46563 2.00000
13 -6.61568 2.00000
14 -6.17084 2.00000
15 -1.14562 0.00000
16 -0.72079 0.00000
17 0.06269 0.00000
18 0.20794 0.00000
19 0.39393 0.00000
20 0.44903 0.00000
21 0.75448 0.00000
Fermi level: -3.58728
Gap: 5.025 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.05203 -0.04619 0.01692
1 C 0.19196 -0.07151 0.09519
2 C -0.03930 -0.02042 -0.07669
3 O -0.11891 0.17161 0.06081
4 H 0.14549 -0.13045 0.07394
5 H -0.16537 -0.04783 0.02576
6 H -0.04694 -0.03630 -0.11714
7 H -0.14751 0.23035 0.06314
8 O 0.06233 -0.04551 -0.14925
9 H 0.00966 -0.06161 0.09789
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | H |
| | N C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.436479 6.200065 6.009048 ( 0.0000, 0.0000, 0.0000)
1 C 6.886608 5.928142 5.950251 ( 0.0000, 0.0000, 0.0000)
2 C 7.498841 5.956141 7.354813 ( 0.0000, 0.0000, 0.0000)
3 O 8.481649 5.332016 7.687741 ( 0.0000, 0.0000, 0.0000)
4 H 7.143117 4.971796 5.482584 ( 0.0000, 0.0000, 0.0000)
5 H 7.405973 6.707376 5.364664 ( 0.0000, 0.0000, 0.0000)
6 H 4.998736 5.446201 6.550751 ( 0.0000, 0.0000, 0.0000)
7 H 5.057043 6.100646 5.061720 ( 0.0000, 0.0000, 0.0000)
8 O 6.817929 6.759587 8.213065 ( 0.0000, 0.0000, 0.0000)
9 H 6.064008 7.131498 7.683776 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:23:02 -57.503861 -2.26
iter: 2 16:23:04 -57.504046 -3.59 -2.41
iter: 3 16:23:05 -57.502682c -3.84 -2.42
iter: 4 16:23:06 -57.502610c -5.19 -2.76
iter: 5 16:23:08 -57.502426c -4.51 -2.79
iter: 6 16:23:09 -57.502418c -5.07 -3.19
iter: 7 16:23:11 -57.502404c -5.72 -3.31
iter: 8 16:23:12 -57.502392c -5.64 -3.41
iter: 9 16:23:14 -57.502391c -6.92 -3.76
iter: 10 16:23:15 -57.502392c -6.52 -3.84
iter: 11 16:23:16 -57.502392c -7.46c -4.24c
Converged after 11 iterations.
Dipole moment: (-0.689709, 0.040572, -0.703167) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.843064
Potential: -53.512961
External: +0.000000
XC: -52.886848
Entropy (-ST): -0.000000
Local: +0.054354
SIC: +0.000000
--------------------------
Free energy: -57.502392
Extrapolated: -57.502392
Band Eigenvalues Occupancy
0 -27.32678 2.00000
1 -25.26996 2.00000
2 -22.78818 2.00000
3 -17.65887 2.00000
4 -14.68843 2.00000
5 -13.38294 2.00000
6 -11.97408 2.00000
7 -11.83810 2.00000
8 -10.85895 2.00000
9 -10.31784 2.00000
10 -9.60879 2.00000
11 -8.93770 2.00000
12 -7.44434 2.00000
13 -6.66378 2.00000
14 -6.15708 2.00000
15 -1.12800 0.00000
16 -0.71460 0.00000
17 0.06145 0.00000
18 0.21864 0.00000
19 0.39470 0.00000
20 0.44541 0.00000
21 0.75590 0.00000
Fermi level: -3.58728
Gap: 5.029 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.14075 -0.02535 -0.00624
1 C 0.21259 -0.12633 0.07285
2 C -0.11705 -0.03472 -0.01848
3 O -0.05568 0.13887 -0.00751
4 H 0.14722 -0.23538 0.02423
5 H -0.18827 0.05262 -0.00040
6 H -0.07777 -0.04433 -0.04794
7 H -0.12649 0.24127 0.02624
8 O 0.04229 0.02764 -0.05414
9 H -0.02575 -0.04044 0.08714
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | |
| | HN C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.433270 6.194138 6.019883 ( 0.0000, 0.0000, 0.0000)
1 C 6.885902 5.926242 5.957045 ( 0.0000, 0.0000, 0.0000)
2 C 7.502949 5.962874 7.355507 ( 0.0000, 0.0000, 0.0000)
3 O 8.484142 5.343150 7.698946 ( 0.0000, 0.0000, 0.0000)
4 H 7.140837 4.968597 5.498405 ( 0.0000, 0.0000, 0.0000)
5 H 7.406567 6.691417 5.359425 ( 0.0000, 0.0000, 0.0000)
6 H 4.996926 5.417285 6.524635 ( 0.0000, 0.0000, 0.0000)
7 H 5.047347 6.138816 5.070791 ( 0.0000, 0.0000, 0.0000)
8 O 6.823274 6.765287 8.207100 ( 0.0000, 0.0000, 0.0000)
9 H 6.060854 7.121188 7.681221 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:23:19 -57.515900 -2.00
iter: 2 16:23:21 -57.516231 -3.33 -2.28
iter: 3 16:23:22 -57.513792c -3.54 -2.30
iter: 4 16:23:24 -57.513651c -4.99 -2.63
iter: 5 16:23:27 -57.513305c -4.26 -2.64
iter: 6 16:23:29 -57.513268c -4.69 -3.01
iter: 7 16:23:30 -57.513235c -5.45 -3.18
iter: 8 16:23:32 -57.513220c -5.37 -3.28
iter: 9 16:23:33 -57.513218c -6.70 -3.60
iter: 10 16:23:35 -57.513220c -6.11 -3.66
iter: 11 16:23:36 -57.513219c -6.75 -4.08c
iter: 12 16:23:38 -57.513219c -8.20c -4.14c
Converged after 12 iterations.
Dipole moment: (-0.699763, 0.040553, -0.719802) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.668023
Potential: -54.132908
External: +0.000000
XC: -53.101123
Entropy (-ST): -0.000000
Local: +0.052790
SIC: +0.000000
--------------------------
Free energy: -57.513219
Extrapolated: -57.513219
Band Eigenvalues Occupancy
0 -27.35497 2.00000
1 -25.24784 2.00000
2 -22.79198 2.00000
3 -17.70058 2.00000
4 -14.68657 2.00000
5 -13.37083 2.00000
6 -12.00893 2.00000
7 -11.87757 2.00000
8 -10.87037 2.00000
9 -10.29973 2.00000
10 -9.59389 2.00000
11 -8.91113 2.00000
12 -7.41312 2.00000
13 -6.70134 2.00000
14 -6.13002 2.00000
15 -1.11202 0.00000
16 -0.70031 0.00000
17 0.06074 0.00000
18 0.23088 0.00000
19 0.39481 0.00000
20 0.44035 0.00000
21 0.75745 0.00000
Fermi level: -3.58728
Gap: 5.018 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.19633 0.04444 -0.07987
1 C 0.14241 -0.18643 -0.00861
2 C -0.13896 -0.05337 0.07137
3 O 0.05567 0.05408 -0.08930
4 H 0.15330 -0.33652 -0.02447
5 H -0.18845 0.15022 -0.02317
6 H -0.11487 -0.09213 0.03036
7 H -0.05136 0.23636 0.04558
8 O -0.01138 0.13184 0.08733
9 H -0.09010 -0.00434 0.04997
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | HO |
| | C O |
| | |
| | HN C H |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.432495 6.185710 6.034404 ( 0.0000, 0.0000, 0.0000)
1 C 6.887129 5.919470 5.965069 ( 0.0000, 0.0000, 0.0000)
2 C 7.506489 5.971540 7.357638 ( 0.0000, 0.0000, 0.0000)
3 O 8.487661 5.360034 7.713459 ( 0.0000, 0.0000, 0.0000)
4 H 7.138202 4.956498 5.519146 ( 0.0000, 0.0000, 0.0000)
5 H 7.402944 6.671822 5.351188 ( 0.0000, 0.0000, 0.0000)
6 H 4.994933 5.374318 6.487566 ( 0.0000, 0.0000, 0.0000)
7 H 5.035633 6.197931 5.085583 ( 0.0000, 0.0000, 0.0000)
8 O 6.830389 6.776810 8.200227 ( 0.0000, 0.0000, 0.0000)
9 H 6.052978 7.106908 7.680563 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:23:41 -57.532731 -1.67
iter: 2 16:23:42 -57.533509 -3.02 -2.14
iter: 3 16:23:43 -57.527687c -3.14 -2.15
iter: 4 16:23:45 -57.527576c -4.41 -2.58
iter: 5 16:23:46 -57.527121c -4.08 -2.61
iter: 6 16:23:48 -57.527137c -4.49 -2.85
iter: 7 16:23:49 -57.527016c -4.88 -3.02
iter: 8 16:23:51 -57.527047c -4.95 -3.25
iter: 9 16:23:52 -57.527024c -5.18 -3.38
iter: 10 16:23:53 -57.527025c -5.76 -3.48
iter: 11 16:23:55 -57.527023c -6.92 -3.98
iter: 12 16:23:56 -57.527023c -7.09 -4.05c
iter: 13 16:23:58 -57.527024c -6.59 -4.08c
iter: 14 16:24:02 -57.527023c -7.08 -4.19c
iter: 15 16:24:03 -57.527023c -7.28 -4.48c
iter: 16 16:24:05 -57.527023c -7.89c -4.60c
Converged after 16 iterations.
Dipole moment: (-0.715762, 0.039652, -0.742002) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +50.159081
Potential: -54.510695
External: +0.000000
XC: -53.224710
Entropy (-ST): -0.000000
Local: +0.049302
SIC: +0.000000
--------------------------
Free energy: -57.527023
Extrapolated: -57.527023
Band Eigenvalues Occupancy
0 -27.37436 2.00000
1 -25.21157 2.00000
2 -22.77656 2.00000
3 -17.72838 2.00000
4 -14.66758 2.00000
5 -13.34080 2.00000
6 -12.06574 2.00000
7 -11.90835 2.00000
8 -10.86304 2.00000
9 -10.26898 2.00000
10 -9.56050 2.00000
11 -8.87891 2.00000
12 -7.36909 2.00000
13 -6.75521 2.00000
14 -6.08558 2.00000
15 -1.10679 0.00000
16 -0.68311 0.00000
17 0.05833 0.00000
18 0.24423 0.00000
19 0.38682 0.00000
20 0.43314 0.00000
21 0.75922 0.00000
Fermi level: -3.58728
Gap: 4.979 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.11243 -0.07355 -0.10111
1 C 0.02044 -0.22549 -0.12442
2 C -0.10438 -0.05997 0.17639
3 O 0.17962 -0.06790 -0.18054
4 H 0.15676 -0.37806 -0.05711
5 H -0.16098 0.20874 -0.02949
6 H -0.07287 0.04569 -0.00264
7 H 0.07091 0.19914 0.13217
8 O -0.10640 0.24849 0.20956
9 H -0.14038 0.02663 0.00856
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.437562 6.162166 6.042510 ( 0.0000, 0.0000, 0.0000)
1 C 6.891689 5.904054 5.968893 ( 0.0000, 0.0000, 0.0000)
2 C 7.508125 5.977920 7.360448 ( 0.0000, 0.0000, 0.0000)
3 O 8.491703 5.377413 7.727712 ( 0.0000, 0.0000, 0.0000)
4 H 7.151440 4.935652 5.539389 ( 0.0000, 0.0000, 0.0000)
5 H 7.390380 6.655129 5.341503 ( 0.0000, 0.0000, 0.0000)
6 H 4.988764 5.343650 6.452491 ( 0.0000, 0.0000, 0.0000)
7 H 5.016454 6.268480 5.104811 ( 0.0000, 0.0000, 0.0000)
8 O 6.836346 6.790708 8.194324 ( 0.0000, 0.0000, 0.0000)
9 H 6.040508 7.092523 7.687574 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:24:08 -57.548813 -1.61
iter: 2 16:24:09 -57.550082 -2.94 -2.13
iter: 3 16:24:11 -57.544492c -3.41 -2.14
iter: 4 16:24:12 -57.544382c -4.10 -2.55
iter: 5 16:24:14 -57.544103c -4.30 -2.69
iter: 6 16:24:15 -57.544161c -4.63 -2.92
iter: 7 16:24:16 -57.544092c -5.51 -3.04
iter: 8 16:24:18 -57.544080c -4.92 -3.20
iter: 9 16:24:19 -57.544065c -5.32 -3.46
iter: 10 16:24:21 -57.544057c -6.03 -3.53
iter: 11 16:24:22 -57.544057c -6.88 -4.01c
iter: 12 16:24:24 -57.544057c -6.87 -4.02c
iter: 13 16:24:25 -57.544057c -6.89 -4.09c
iter: 14 16:24:26 -57.544057c -7.97c -4.23c
Converged after 14 iterations.
Dipole moment: (-0.737735, 0.046364, -0.756208) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +50.463630
Potential: -54.717633
External: +0.000000
XC: -53.336949
Entropy (-ST): -0.000000
Local: +0.046896
SIC: +0.000000
--------------------------
Free energy: -57.544057
Extrapolated: -57.544057
Band Eigenvalues Occupancy
0 -27.36796 2.00000
1 -25.17151 2.00000
2 -22.75167 2.00000
3 -17.74081 2.00000
4 -14.65304 2.00000
5 -13.32638 2.00000
6 -12.11964 2.00000
7 -11.94553 2.00000
8 -10.86863 2.00000
9 -10.23875 2.00000
10 -9.53046 2.00000
11 -8.84350 2.00000
12 -7.32972 2.00000
13 -6.74672 2.00000
14 -6.03019 2.00000
15 -1.11051 0.00000
16 -0.65945 0.00000
17 0.06383 0.00000
18 0.25575 0.00000
19 0.37732 0.00000
20 0.42536 0.00000
21 0.75994 0.00000
Fermi level: -3.58728
Gap: 4.920 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.04558 0.27013 -0.33993
1 C -0.13497 -0.21607 -0.17801
2 C -0.02475 -0.02480 0.25267
3 O 0.25387 -0.14881 -0.25022
4 H 0.14057 -0.35765 -0.08330
5 H -0.09543 0.19583 -0.01799
6 H -0.18357 -0.18703 0.08606
7 H 0.27447 0.07163 0.32802
8 O -0.14401 0.29426 0.28352
9 H -0.17637 0.03830 -0.07667
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.441853 6.154635 6.053929 ( 0.0000, 0.0000, 0.0000)
1 C 6.894397 5.884094 5.971988 ( 0.0000, 0.0000, 0.0000)
2 C 7.508948 5.985965 7.366407 ( 0.0000, 0.0000, 0.0000)
3 O 8.498613 5.398207 7.739297 ( 0.0000, 0.0000, 0.0000)
4 H 7.156199 4.901288 5.561499 ( 0.0000, 0.0000, 0.0000)
5 H 7.373146 6.639798 5.333423 ( 0.0000, 0.0000, 0.0000)
6 H 4.985640 5.292831 6.405019 ( 0.0000, 0.0000, 0.0000)
7 H 5.010230 6.347293 5.134860 ( 0.0000, 0.0000, 0.0000)
8 O 6.841620 6.812679 8.189520 ( 0.0000, 0.0000, 0.0000)
9 H 6.023336 7.076852 7.691912 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:24:29 -57.571322 -1.44
iter: 2 16:24:31 -57.572176 -2.77 -2.01
iter: 3 16:24:32 -57.559249c -2.87 -2.02
iter: 4 16:24:36 -57.559002c -4.13 -2.46
iter: 5 16:24:37 -57.558131c -3.90 -2.49
iter: 6 16:24:39 -57.558248c -4.25 -2.70
iter: 7 16:24:40 -57.557975c -4.73 -2.87
iter: 8 16:24:42 -57.558023c -4.54 -3.07
iter: 9 16:24:43 -57.557963c -5.03 -3.26
iter: 10 16:24:45 -57.557968c -5.24 -3.39
iter: 11 16:24:46 -57.557961c -6.33 -3.79
iter: 12 16:24:48 -57.557960c -6.60 -3.90
iter: 13 16:24:49 -57.557965c -6.00 -3.91
iter: 14 16:24:51 -57.557960c -6.45 -3.94
iter: 15 16:24:52 -57.557960c -6.55 -4.29c
iter: 16 16:24:53 -57.557960c -6.93 -4.38c
iter: 17 16:24:55 -57.557960c -7.06 -4.54c
iter: 18 16:24:56 -57.557960c -8.30c -4.66c
Converged after 18 iterations.
Dipole moment: (-0.758201, 0.042120, -0.773270) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.237562
Potential: -53.824829
External: +0.000000
XC: -53.017839
Entropy (-ST): -0.000000
Local: +0.047146
SIC: +0.000000
--------------------------
Free energy: -57.557960
Extrapolated: -57.557960
Band Eigenvalues Occupancy
0 -27.31857 2.00000
1 -25.12247 2.00000
2 -22.70643 2.00000
3 -17.69014 2.00000
4 -14.58478 2.00000
5 -13.25791 2.00000
6 -12.18572 2.00000
7 -11.92587 2.00000
8 -10.81045 2.00000
9 -10.20443 2.00000
10 -9.46256 2.00000
11 -8.80617 2.00000
12 -7.28915 2.00000
13 -6.82559 2.00000
14 -5.97147 2.00000
15 -1.13187 0.00000
16 -0.65331 0.00000
17 0.06097 0.00000
18 0.26618 0.00000
19 0.34151 0.00000
20 0.42227 0.00000
21 0.76103 0.00000
Fermi level: -3.58728
Gap: 4.840 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.28703 -0.42515 -0.03577
1 C -0.20267 -0.10207 -0.16735
2 C 0.06946 0.00986 0.24769
3 O 0.25761 -0.19109 -0.27861
4 H 0.06590 -0.13161 -0.05544
5 H 0.01609 0.08337 0.00390
6 H 0.03235 0.43938 -0.16409
7 H 0.34404 -0.03711 0.30413
8 O -0.23525 0.28658 0.19325
9 H -0.09373 0.01118 -0.08107
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.446474 6.147819 6.040031 ( 0.0000, 0.0000, 0.0000)
1 C 6.895995 5.875033 5.963829 ( 0.0000, 0.0000, 0.0000)
2 C 7.505080 5.980595 7.368279 ( 0.0000, 0.0000, 0.0000)
3 O 8.499867 5.392905 7.729691 ( 0.0000, 0.0000, 0.0000)
4 H 7.175702 4.891197 5.553423 ( 0.0000, 0.0000, 0.0000)
5 H 7.362833 6.652041 5.337229 ( 0.0000, 0.0000, 0.0000)
6 H 4.979725 5.319829 6.417922 ( 0.0000, 0.0000, 0.0000)
7 H 5.012336 6.336415 5.140304 ( 0.0000, 0.0000, 0.0000)
8 O 6.836314 6.813385 8.194187 ( 0.0000, 0.0000, 0.0000)
9 H 6.021144 7.081606 7.697817 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:24:59 -57.580925 -2.12
iter: 2 16:25:00 -57.579064 -3.47 -2.22
iter: 3 16:25:02 -57.569090c -2.66 -2.23
iter: 4 16:25:03 -57.568958c -4.29 -2.63
iter: 5 16:25:05 -57.568557c -4.25 -2.64
iter: 6 16:25:06 -57.568619c -4.01 -2.78
iter: 7 16:25:08 -57.568276c -4.41 -2.91
iter: 8 16:25:12 -57.568340c -4.61 -3.30
iter: 9 16:25:13 -57.568312c -4.51 -3.31
iter: 10 16:25:15 -57.568281c -5.82 -3.36
iter: 11 16:25:16 -57.568276c -5.91 -3.61
iter: 12 16:25:18 -57.568278c -6.25 -3.79
iter: 13 16:25:19 -57.568277c -5.83 -3.88
iter: 14 16:25:21 -57.568277c -7.16 -4.04c
iter: 15 16:25:22 -57.568276c -6.84 -4.19c
iter: 16 16:25:23 -57.568276c -6.97 -4.47c
iter: 17 16:25:25 -57.568276c -7.33 -4.57c
iter: 18 16:25:26 -57.568276c -8.63c -4.86c
Converged after 18 iterations.
Dipole moment: (-0.759018, 0.046417, -0.756135) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.347320
Potential: -53.871693
External: +0.000000
XC: -53.091219
Entropy (-ST): -0.000000
Local: +0.047316
SIC: +0.000000
--------------------------
Free energy: -57.568276
Extrapolated: -57.568276
Band Eigenvalues Occupancy
0 -27.27667 2.00000
1 -25.14495 2.00000
2 -22.75180 2.00000
3 -17.67974 2.00000
4 -14.59709 2.00000
5 -13.29490 2.00000
6 -12.14256 2.00000
7 -11.95906 2.00000
8 -10.82507 2.00000
9 -10.22586 2.00000
10 -9.46798 2.00000
11 -8.82418 2.00000
12 -7.31669 2.00000
13 -6.77448 2.00000
14 -5.98056 2.00000
15 -1.12557 0.00000
16 -0.64857 0.00000
17 0.07195 0.00000
18 0.27418 0.00000
19 0.35445 0.00000
20 0.41885 0.00000
21 0.76013 0.00000
Fermi level: -3.58728
Gap: 4.855 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.14152 -0.14339 0.43856
1 C -0.18721 0.00014 -0.03634
2 C 0.06245 0.05079 0.10561
3 O 0.12201 -0.09378 -0.17335
4 H -0.00447 0.03176 -0.02056
5 H 0.05432 -0.05115 0.02806
6 H -0.15397 -0.02644 0.00322
7 H 0.08874 0.09043 -0.31379
8 O -0.03624 0.08127 0.10465
9 H -0.12429 0.01049 -0.14146
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.445860 6.137801 6.047557 ( 0.0000, 0.0000, 0.0000)
1 C 6.893655 5.873493 5.966051 ( 0.0000, 0.0000, 0.0000)
2 C 7.507626 5.984729 7.375984 ( 0.0000, 0.0000, 0.0000)
3 O 8.505224 5.394997 7.728879 ( 0.0000, 0.0000, 0.0000)
4 H 7.171782 4.887969 5.558267 ( 0.0000, 0.0000, 0.0000)
5 H 7.366269 6.644421 5.330858 ( 0.0000, 0.0000, 0.0000)
6 H 4.975795 5.304205 6.407801 ( 0.0000, 0.0000, 0.0000)
7 H 5.012218 6.359869 5.142337 ( 0.0000, 0.0000, 0.0000)
8 O 6.835914 6.823813 8.198383 ( 0.0000, 0.0000, 0.0000)
9 H 6.015391 7.075959 7.694307 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:25:29 -57.575933 -2.35
iter: 2 16:25:31 -57.575882 -3.70 -2.44
iter: 3 16:25:32 -57.574579c -3.83 -2.46
iter: 4 16:25:33 -57.574524c -5.19 -2.73
iter: 5 16:25:35 -57.574343c -4.34 -2.73
iter: 6 16:25:36 -57.574256c -4.81 -3.11
iter: 7 16:25:38 -57.574260c -5.91 -3.33
iter: 8 16:25:39 -57.574251c -5.43 -3.31
iter: 9 16:25:41 -57.574242c -6.46 -3.54
iter: 10 16:25:42 -57.574241c -7.24 -3.68
iter: 11 16:25:46 -57.574237c -6.57 -3.71
iter: 12 16:25:48 -57.574236c -6.52 -3.99
iter: 13 16:25:49 -57.574235c -7.26 -4.21c
iter: 14 16:25:51 -57.574235c -8.39c -4.26c
Converged after 14 iterations.
Dipole moment: (-0.762514, 0.045515, -0.760543) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.030943
Potential: -52.876890
External: +0.000000
XC: -52.773395
Entropy (-ST): -0.000000
Local: +0.045107
SIC: +0.000000
--------------------------
Free energy: -57.574235
Extrapolated: -57.574235
Band Eigenvalues Occupancy
0 -27.22476 2.00000
1 -25.14023 2.00000
2 -22.73019 2.00000
3 -17.61425 2.00000
4 -14.53846 2.00000
5 -13.27500 2.00000
6 -12.15476 2.00000
7 -11.92991 2.00000
8 -10.80609 2.00000
9 -10.22478 2.00000
10 -9.45459 2.00000
11 -8.82248 2.00000
12 -7.31860 2.00000
13 -6.77884 2.00000
14 -5.96362 2.00000
15 -1.13570 0.00000
16 -0.65493 0.00000
17 0.06880 0.00000
18 0.26808 0.00000
19 0.34680 0.00000
20 0.41536 0.00000
21 0.75924 0.00000
Fermi level: -3.58728
Gap: 4.828 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.07002 0.09461 -0.02769
1 C -0.06078 -0.01091 0.05463
2 C 0.04456 0.04489 -0.02591
3 O 0.02848 0.00860 -0.10966
4 H 0.01134 0.02881 0.00536
5 H -0.03139 -0.08528 0.10552
6 H -0.14657 -0.02939 -0.03424
7 H 0.25026 -0.04853 0.14440
8 O -0.03655 -0.00817 -0.03926
9 H -0.01961 -0.02167 -0.06738
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.443493 6.142079 6.051987 ( 0.0000, 0.0000, 0.0000)
1 C 6.890603 5.874560 5.967692 ( 0.0000, 0.0000, 0.0000)
2 C 7.509059 5.986433 7.377175 ( 0.0000, 0.0000, 0.0000)
3 O 8.507504 5.394921 7.725857 ( 0.0000, 0.0000, 0.0000)
4 H 7.167067 4.888455 5.559350 ( 0.0000, 0.0000, 0.0000)
5 H 7.367847 6.642203 5.332792 ( 0.0000, 0.0000, 0.0000)
6 H 4.974322 5.298682 6.403833 ( 0.0000, 0.0000, 0.0000)
7 H 5.019279 6.359486 5.143526 ( 0.0000, 0.0000, 0.0000)
8 O 6.834954 6.825584 8.198704 ( 0.0000, 0.0000, 0.0000)
9 H 6.014926 7.075201 7.689798 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:25:54 -57.577584 -3.20
iter: 2 16:25:55 -57.577569 -4.51 -2.86
iter: 3 16:25:56 -57.577273c -4.43 -2.88
iter: 4 16:25:58 -57.577268c -5.70 -3.27
iter: 5 16:25:59 -57.577256c -5.47 -3.30
iter: 6 16:26:01 -57.577257c -5.52 -3.47
iter: 7 16:26:02 -57.577248c -6.10 -3.65
iter: 8 16:26:04 -57.577247c -6.76 -3.93
iter: 9 16:26:05 -57.577247c -7.39 -4.25c
iter: 10 16:26:06 -57.577247c -7.31 -4.30c
iter: 11 16:26:08 -57.577247c -8.44c -4.69c
Converged after 11 iterations.
Dipole moment: (-0.761335, 0.041582, -0.763367) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +47.823801
Potential: -52.733272
External: +0.000000
XC: -52.715787
Entropy (-ST): -0.000000
Local: +0.048010
SIC: +0.000000
--------------------------
Free energy: -57.577247
Extrapolated: -57.577247
Band Eigenvalues Occupancy
0 -27.21057 2.00000
1 -25.14044 2.00000
2 -22.74253 2.00000
3 -17.60358 2.00000
4 -14.52052 2.00000
5 -13.26792 2.00000
6 -12.16002 2.00000
7 -11.92140 2.00000
8 -10.79668 2.00000
9 -10.22599 2.00000
10 -9.44521 2.00000
11 -8.82095 2.00000
12 -7.31931 2.00000
13 -6.80919 2.00000
14 -5.96666 2.00000
15 -1.13194 0.00000
16 -0.65971 0.00000
17 0.06627 0.00000
18 0.26901 0.00000
19 0.34456 0.00000
20 0.41585 0.00000
21 0.75946 0.00000
Fermi level: -3.58728
Gap: 4.835 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.09014 -0.10412 0.05504
1 C 0.01562 -0.02752 0.10078
2 C 0.01266 0.01601 -0.06351
3 O -0.00864 0.04652 -0.08674
4 H 0.00068 0.03310 0.01485
5 H -0.04842 -0.06271 0.08977
6 H -0.07326 0.13554 -0.08353
7 H 0.17300 -0.01392 0.07241
8 O -0.03077 -0.01955 -0.07423
9 H 0.01107 -0.03087 -0.03323
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.441285 6.142742 6.057965 ( 0.0000, 0.0000, 0.0000)
1 C 6.887331 5.871685 5.970960 ( 0.0000, 0.0000, 0.0000)
2 C 7.510867 5.988749 7.377438 ( 0.0000, 0.0000, 0.0000)
3 O 8.511287 5.397288 7.721562 ( 0.0000, 0.0000, 0.0000)
4 H 7.167794 4.885796 5.563503 ( 0.0000, 0.0000, 0.0000)
5 H 7.365450 6.637858 5.336829 ( 0.0000, 0.0000, 0.0000)
6 H 4.968116 5.293939 6.394763 ( 0.0000, 0.0000, 0.0000)
7 H 5.026847 6.366494 5.148583 ( 0.0000, 0.0000, 0.0000)
8 O 6.833757 6.828171 8.197143 ( 0.0000, 0.0000, 0.0000)
9 H 6.013023 7.072592 7.684628 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:26:11 -57.581091 -2.93
iter: 2 16:26:12 -57.581131 -4.24 -2.78
iter: 3 16:26:13 -57.580817c -4.32 -2.79
iter: 4 16:26:15 -57.580819c -5.42 -3.25
iter: 5 16:26:16 -57.580801c -5.41 -3.28
iter: 6 16:26:20 -57.580798c -5.83 -3.39
iter: 7 16:26:22 -57.580795c -6.46 -3.67
iter: 8 16:26:23 -57.580796c -6.44 -3.92
iter: 9 16:26:25 -57.580795c -6.53 -4.10c
iter: 10 16:26:26 -57.580795c -7.29 -4.19c
iter: 11 16:26:28 -57.580795c -8.33c -4.60c
Converged after 11 iterations.
Dipole moment: (-0.763446, 0.038770, -0.766941) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +47.865184
Potential: -52.768835
External: +0.000000
XC: -52.725930
Entropy (-ST): -0.000000
Local: +0.048785
SIC: +0.000000
--------------------------
Free energy: -57.580795
Extrapolated: -57.580795
Band Eigenvalues Occupancy
0 -27.19372 2.00000
1 -25.13794 2.00000
2 -22.76120 2.00000
3 -17.60797 2.00000
4 -14.50180 2.00000
5 -13.26491 2.00000
6 -12.17224 2.00000
7 -11.92327 2.00000
8 -10.79238 2.00000
9 -10.22367 2.00000
10 -9.42944 2.00000
11 -8.81415 2.00000
12 -7.31598 2.00000
13 -6.84303 2.00000
14 -5.96290 2.00000
15 -1.12634 0.00000
16 -0.65956 0.00000
17 0.06544 0.00000
18 0.27182 0.00000
19 0.34333 0.00000
20 0.41581 0.00000
21 0.76016 0.00000
Fermi level: -3.58728
Gap: 4.837 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.07496 -0.18872 0.06224
1 C 0.07514 -0.03188 0.13502
2 C -0.02235 -0.01939 -0.06989
3 O -0.02751 0.08964 -0.05190
4 H -0.03556 0.04036 0.01949
5 H -0.04568 -0.03649 0.05517
6 H -0.04617 0.17779 -0.07662
7 H 0.10895 0.01749 0.00927
8 O -0.00069 -0.02927 -0.08494
9 H 0.03168 -0.04195 -0.01100
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.437714 6.137548 6.069873 ( 0.0000, 0.0000, 0.0000)
1 C 6.882759 5.862292 5.979820 ( 0.0000, 0.0000, 0.0000)
2 C 7.513676 5.993825 7.377519 ( 0.0000, 0.0000, 0.0000)
3 O 8.519070 5.406437 7.714653 ( 0.0000, 0.0000, 0.0000)
4 H 7.171925 4.877590 5.574931 ( 0.0000, 0.0000, 0.0000)
5 H 7.357716 6.626498 5.343722 ( 0.0000, 0.0000, 0.0000)
6 H 4.952604 5.282418 6.371716 ( 0.0000, 0.0000, 0.0000)
7 H 5.040064 6.392190 5.162112 ( 0.0000, 0.0000, 0.0000)
8 O 6.832762 6.834909 8.192313 ( 0.0000, 0.0000, 0.0000)
9 H 6.007685 7.064231 7.675732 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:26:30 -57.587262 -2.15
iter: 2 16:26:32 -57.587562 -3.48 -2.39
iter: 3 16:26:33 -57.585984c -3.74 -2.40
iter: 4 16:26:35 -57.585992c -4.64 -2.82
iter: 5 16:26:36 -57.585911c -4.41 -2.90
iter: 6 16:26:38 -57.585862c -4.86 -3.06
iter: 7 16:26:39 -57.585864c -5.71 -3.33
iter: 8 16:26:40 -57.585851c -5.54 -3.38
iter: 9 16:26:42 -57.585851c -6.86 -3.92
iter: 10 16:26:43 -57.585850c -6.76 -4.02c
iter: 11 16:26:45 -57.585850c -7.77c -4.48c
Converged after 11 iterations.
Dipole moment: (-0.770915, 0.035048, -0.774910) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.114890
Potential: -52.956146
External: +0.000000
XC: -52.794075
Entropy (-ST): -0.000000
Local: +0.049481
SIC: +0.000000
--------------------------
Free energy: -57.585850
Extrapolated: -57.585850
Band Eigenvalues Occupancy
0 -27.17014 2.00000
1 -25.12942 2.00000
2 -22.78331 2.00000
3 -17.62929 2.00000
4 -14.46440 2.00000
5 -13.26283 2.00000
6 -12.21386 2.00000
7 -11.92821 2.00000
8 -10.79215 2.00000
9 -10.21243 2.00000
10 -9.39574 2.00000
11 -8.80052 2.00000
12 -7.30416 2.00000
13 -6.89598 2.00000
14 -5.94538 2.00000
15 -1.12071 0.00000
16 -0.65211 0.00000
17 0.06484 0.00000
18 0.27731 0.00000
19 0.34033 0.00000
20 0.41567 0.00000
21 0.76181 0.00000
Fermi level: -3.58728
Gap: 4.825 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.05849 -0.20607 -0.02524
1 C 0.10625 -0.01438 0.12780
2 C -0.05904 -0.07538 -0.03725
3 O -0.01903 0.12967 0.01536
4 H -0.09639 0.03542 0.02270
5 H -0.02821 -0.00103 0.00476
6 H -0.02387 0.17945 -0.04742
7 H 0.04550 0.02576 -0.01006
8 O 0.02194 -0.03269 -0.08984
9 H 0.06270 -0.05664 0.02492
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.436054 6.131369 6.075081 ( 0.0000, 0.0000, 0.0000)
1 C 6.881329 5.855965 5.986484 ( 0.0000, 0.0000, 0.0000)
2 C 7.514071 5.995783 7.376840 ( 0.0000, 0.0000, 0.0000)
3 O 8.523296 5.413915 7.710969 ( 0.0000, 0.0000, 0.0000)
4 H 7.174080 4.873133 5.581626 ( 0.0000, 0.0000, 0.0000)
5 H 7.352157 6.619643 5.347837 ( 0.0000, 0.0000, 0.0000)
6 H 4.941644 5.278465 6.358801 ( 0.0000, 0.0000, 0.0000)
7 H 5.048635 6.408132 5.170290 ( 0.0000, 0.0000, 0.0000)
8 O 6.832724 6.838043 8.188153 ( 0.0000, 0.0000, 0.0000)
9 H 6.005041 7.058302 7.671593 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:26:47 -57.589205 -2.57
iter: 2 16:26:49 -57.589286 -3.91 -2.59
iter: 3 16:26:50 -57.588701c -4.16 -2.60
iter: 4 16:26:54 -57.588685c -5.30 -2.92
iter: 5 16:26:56 -57.588632c -4.87 -2.97
iter: 6 16:26:57 -57.588624c -5.17 -3.27
iter: 7 16:26:59 -57.588614c -6.15 -3.46
iter: 8 16:27:00 -57.588612c -5.93 -3.58
iter: 9 16:27:02 -57.588612c -6.37 -3.83
iter: 10 16:27:03 -57.588611c -6.70 -3.88
iter: 11 16:27:05 -57.588611c -7.92c -4.47c
Converged after 11 iterations.
Dipole moment: (-0.776131, 0.033690, -0.778285) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.667237
Potential: -53.367991
External: +0.000000
XC: -52.937809
Entropy (-ST): -0.000000
Local: +0.049952
SIC: +0.000000
--------------------------
Free energy: -57.588611
Extrapolated: -57.588611
Band Eigenvalues Occupancy
0 -27.17201 2.00000
1 -25.12686 2.00000
2 -22.79356 2.00000
3 -17.65665 2.00000
4 -14.45405 2.00000
5 -13.27362 2.00000
6 -12.24397 2.00000
7 -11.93630 2.00000
8 -10.80422 2.00000
9 -10.20316 2.00000
10 -9.38055 2.00000
11 -8.79512 2.00000
12 -7.29640 2.00000
13 -6.90861 2.00000
14 -5.93296 2.00000
15 -1.11888 0.00000
16 -0.64124 0.00000
17 0.06640 0.00000
18 0.28083 0.00000
19 0.34088 0.00000
20 0.41690 0.00000
21 0.76299 0.00000
Fermi level: -3.58728
Gap: 4.814 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.00429 -0.10340 -0.06548
1 C 0.05556 -0.00598 0.05019
2 C -0.04387 -0.07732 0.00596
3 O 0.03239 0.11851 0.05201
4 H -0.10944 0.00992 0.02003
5 H -0.01226 0.01238 -0.01209
6 H -0.04410 0.08982 -0.01596
7 H 0.01035 0.02330 -0.02645
8 O 0.02823 -0.01381 -0.05193
9 H 0.04745 -0.05254 0.02576
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.434997 6.121425 6.080256 ( 0.0000, 0.0000, 0.0000)
1 C 6.880356 5.847506 5.993871 ( 0.0000, 0.0000, 0.0000)
2 C 7.514291 5.998001 7.377603 ( 0.0000, 0.0000, 0.0000)
3 O 8.529368 5.425905 7.710200 ( 0.0000, 0.0000, 0.0000)
4 H 7.174202 4.865334 5.591342 ( 0.0000, 0.0000, 0.0000)
5 H 7.345146 6.610074 5.349899 ( 0.0000, 0.0000, 0.0000)
6 H 4.929225 5.268925 6.339939 ( 0.0000, 0.0000, 0.0000)
7 H 5.056634 6.435298 5.181786 ( 0.0000, 0.0000, 0.0000)
8 O 6.833873 6.844154 8.182949 ( 0.0000, 0.0000, 0.0000)
9 H 6.000606 7.049100 7.668685 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:27:07 -57.591417 -2.25
iter: 2 16:27:09 -57.591669 -3.59 -2.45
iter: 3 16:27:10 -57.590571c -3.94 -2.46
iter: 4 16:27:12 -57.590546c -4.67 -2.80
iter: 5 16:27:13 -57.590437c -4.69 -2.90
iter: 6 16:27:14 -57.590442c -5.11 -3.17
iter: 7 16:27:16 -57.590423c -5.87 -3.34
iter: 8 16:27:17 -57.590426c -5.48 -3.50
iter: 9 16:27:19 -57.590420c -6.16 -3.68
iter: 10 16:27:20 -57.590421c -6.23 -3.79
iter: 11 16:27:22 -57.590420c -6.86 -4.07c
iter: 12 16:27:23 -57.590420c -7.39 -4.33c
iter: 13 16:27:25 -57.590420c -7.93c -4.38c
Converged after 13 iterations.
Dipole moment: (-0.784150, 0.032048, -0.782625) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.010982
Potential: -53.618287
External: +0.000000
XC: -53.032917
Entropy (-ST): -0.000000
Local: +0.049801
SIC: +0.000000
--------------------------
Free energy: -57.590420
Extrapolated: -57.590420
Band Eigenvalues Occupancy
0 -27.17520 2.00000
1 -25.11870 2.00000
2 -22.79036 2.00000
3 -17.67428 2.00000
4 -14.44029 2.00000
5 -13.27941 2.00000
6 -12.28567 2.00000
7 -11.94071 2.00000
8 -10.81299 2.00000
9 -10.19045 2.00000
10 -9.36518 2.00000
11 -8.78642 2.00000
12 -7.28555 2.00000
13 -6.91654 2.00000
14 -5.91236 2.00000
15 -1.12476 0.00000
16 -0.62864 0.00000
17 0.06764 0.00000
18 0.28203 0.00000
19 0.33699 0.00000
20 0.41877 0.00000
21 0.76411 0.00000
Fermi level: -3.58728
Gap: 4.788 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.02699 0.02543 -0.15664
1 C -0.01648 -0.00014 -0.03111
2 C 0.01179 -0.05671 0.04635
3 O 0.07108 0.09716 0.07417
4 H -0.10391 -0.02072 0.01018
5 H 0.01171 0.01042 -0.01270
6 H -0.04043 0.05644 -0.02085
7 H 0.01845 -0.03671 0.05562
8 O 0.00965 -0.00233 -0.01274
9 H 0.03131 -0.04353 0.02279
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.434671 6.118579 6.078911 ( 0.0000, 0.0000, 0.0000)
1 C 6.880047 5.845475 5.995989 ( 0.0000, 0.0000, 0.0000)
2 C 7.513779 5.996932 7.377727 ( 0.0000, 0.0000, 0.0000)
3 O 8.531994 5.431206 7.710750 ( 0.0000, 0.0000, 0.0000)
4 H 7.171490 4.864129 5.593204 ( 0.0000, 0.0000, 0.0000)
5 H 7.343368 6.608261 5.351088 ( 0.0000, 0.0000, 0.0000)
6 H 4.924365 5.270436 6.336211 ( 0.0000, 0.0000, 0.0000)
7 H 5.060554 6.439048 5.184176 ( 0.0000, 0.0000, 0.0000)
8 O 6.834465 6.844466 8.180733 ( 0.0000, 0.0000, 0.0000)
9 H 6.000711 7.046038 7.668364 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:27:30 -57.591787 -3.29
iter: 2 16:27:31 -57.591770 -4.63 -2.96
iter: 3 16:27:33 -57.591582c -4.75 -2.98
iter: 4 16:27:34 -57.591578c -6.07 -3.23
iter: 5 16:27:36 -57.591557c -5.50 -3.26
iter: 6 16:27:37 -57.591553c -5.59 -3.52
iter: 7 16:27:39 -57.591550c -6.57 -3.74
iter: 8 16:27:40 -57.591549c -6.43 -3.87
iter: 9 16:27:42 -57.591549c -7.42c -4.17c
Converged after 9 iterations.
Dipole moment: (-0.786580, 0.030989, -0.782270) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.457624
Potential: -53.948975
External: +0.000000
XC: -53.153825
Entropy (-ST): -0.000000
Local: +0.053628
SIC: +0.000000
--------------------------
Free energy: -57.591549
Extrapolated: -57.591549
Band Eigenvalues Occupancy
0 -27.18937 2.00000
1 -25.12035 2.00000
2 -22.79992 2.00000
3 -17.68996 2.00000
4 -14.44971 2.00000
5 -13.29377 2.00000
6 -12.29847 2.00000
7 -11.95045 2.00000
8 -10.82586 2.00000
9 -10.18917 2.00000
10 -9.36839 2.00000
11 -8.78691 2.00000
12 -7.28449 2.00000
13 -6.90945 2.00000
14 -5.90912 2.00000
15 -1.12461 0.00000
16 -0.62115 0.00000
17 0.06964 0.00000
18 0.28362 0.00000
19 0.33828 0.00000
20 0.42108 0.00000
21 0.76448 0.00000
Fermi level: -3.58728
Gap: 4.785 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.04745 0.07865 -0.05314
1 C -0.05546 -0.00431 -0.07213
2 C 0.04553 -0.02240 0.05546
3 O 0.07889 0.05144 0.06946
4 H -0.07898 -0.05433 -0.00387
5 H 0.02137 0.00367 -0.00764
6 H -0.06206 -0.01326 -0.00596
7 H -0.02511 -0.00443 -0.04020
8 O 0.01142 0.01073 0.04188
9 H -0.01323 -0.02806 0.00085
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | HN CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.434433 6.114284 6.078940 ( 0.0000, 0.0000, 0.0000)
1 C 6.878889 5.841709 5.998050 ( 0.0000, 0.0000, 0.0000)
2 C 7.514568 5.996921 7.379911 ( 0.0000, 0.0000, 0.0000)
3 O 8.537211 5.440044 7.714043 ( 0.0000, 0.0000, 0.0000)
4 H 7.166103 4.858927 5.597981 ( 0.0000, 0.0000, 0.0000)
5 H 7.341123 6.603535 5.350586 ( 0.0000, 0.0000, 0.0000)
6 H 4.918385 5.265448 6.325569 ( 0.0000, 0.0000, 0.0000)
7 H 5.063926 6.453048 5.189338 ( 0.0000, 0.0000, 0.0000)
8 O 6.835728 6.848189 8.178706 ( 0.0000, 0.0000, 0.0000)
9 H 5.998624 7.039981 7.668067 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:27:44 -57.593236 -2.74
iter: 2 16:27:46 -57.593326 -4.07 -2.70
iter: 3 16:27:47 -57.592975c -4.70 -2.71
iter: 4 16:27:49 -57.592917c -4.86 -2.99
iter: 5 16:27:50 -57.592902c -5.86 -3.34
iter: 6 16:27:51 -57.592904c -6.34 -3.48
iter: 7 16:27:53 -57.592902c -6.53 -3.66
iter: 8 16:27:54 -57.592904c -6.27 -3.95
iter: 9 16:27:56 -57.592902c -6.83 -4.04c
iter: 10 16:27:57 -57.592903c -6.64 -4.18c
iter: 11 16:27:59 -57.592902c -7.18 -4.35c
iter: 12 16:28:00 -57.592902c -8.17c -4.72c
Converged after 12 iterations.
Dipole moment: (-0.790858, 0.028001, -0.784088) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.434637
Potential: -53.923330
External: +0.000000
XC: -53.153435
Entropy (-ST): -0.000000
Local: +0.049226
SIC: +0.000000
--------------------------
Free energy: -57.592902
Extrapolated: -57.592902
Band Eigenvalues Occupancy
0 -27.18865 2.00000
1 -25.11551 2.00000
2 -22.79935 2.00000
3 -17.68333 2.00000
4 -14.44027 2.00000
5 -13.29297 2.00000
6 -12.31750 2.00000
7 -11.95200 2.00000
8 -10.82595 2.00000
9 -10.18701 2.00000
10 -9.36665 2.00000
11 -8.78091 2.00000
12 -7.28033 2.00000
13 -6.91183 2.00000
14 -5.90004 2.00000
15 -1.12946 0.00000
16 -0.61627 0.00000
17 0.06990 0.00000
18 0.28214 0.00000
19 0.33436 0.00000
20 0.42323 0.00000
21 0.76450 0.00000
Fermi level: -3.58728
Gap: 4.771 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.00702 0.09342 -0.04146
1 C -0.05173 -0.01783 -0.05864
2 C 0.06703 0.03326 0.04101
3 O 0.08969 0.04083 0.04442
4 H -0.05168 -0.06692 -0.01712
5 H 0.02958 -0.01430 0.00407
6 H -0.03354 0.02241 -0.02657
7 H -0.02975 -0.02728 -0.02919
8 O -0.00887 -0.00557 0.04821
9 H -0.02306 -0.01600 -0.00146
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.432259 6.110239 6.077079 ( 0.0000, 0.0000, 0.0000)
1 C 6.875718 5.835962 6.001186 ( 0.0000, 0.0000, 0.0000)
2 C 7.517848 5.996549 7.384701 ( 0.0000, 0.0000, 0.0000)
3 O 8.549745 5.456820 7.720547 ( 0.0000, 0.0000, 0.0000)
4 H 7.154016 4.850353 5.605672 ( 0.0000, 0.0000, 0.0000)
5 H 7.339410 6.595717 5.350865 ( 0.0000, 0.0000, 0.0000)
6 H 4.906157 5.261122 6.307597 ( 0.0000, 0.0000, 0.0000)
7 H 5.068851 6.471689 5.195339 ( 0.0000, 0.0000, 0.0000)
8 O 6.837504 6.852710 8.176067 ( 0.0000, 0.0000, 0.0000)
9 H 5.996592 7.029239 7.666007 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:28:05 -57.596034 -2.28
iter: 2 16:28:07 -57.596233 -3.62 -2.48
iter: 3 16:28:08 -57.595104c -4.15 -2.49
iter: 4 16:28:10 -57.594933c -4.29 -2.74
iter: 5 16:28:11 -57.594850c -4.95 -3.00
iter: 6 16:28:13 -57.594859c -5.64 -3.23
iter: 7 16:28:14 -57.594850c -5.80 -3.35
iter: 8 16:28:16 -57.594858c -5.44 -3.57
iter: 9 16:28:17 -57.594847c -5.92 -3.68
iter: 10 16:28:19 -57.594848c -6.19 -3.85
iter: 11 16:28:20 -57.594847c -6.86 -4.13c
iter: 12 16:28:22 -57.594847c -7.70c -4.40c
Converged after 12 iterations.
Dipole moment: (-0.798351, 0.021204, -0.787180) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +49.194008
Potential: -53.730424
External: +0.000000
XC: -53.107182
Entropy (-ST): -0.000000
Local: +0.048751
SIC: +0.000000
--------------------------
Free energy: -57.594847
Extrapolated: -57.594847
Band Eigenvalues Occupancy
0 -27.18632 2.00000
1 -25.10453 2.00000
2 -22.80121 2.00000
3 -17.67009 2.00000
4 -14.42721 2.00000
5 -13.28476 2.00000
6 -12.34375 2.00000
7 -11.95641 2.00000
8 -10.82467 2.00000
9 -10.18861 2.00000
10 -9.36375 2.00000
11 -8.77067 2.00000
12 -7.27472 2.00000
13 -6.92344 2.00000
14 -5.89018 2.00000
15 -1.13543 0.00000
16 -0.61197 0.00000
17 0.06928 0.00000
18 0.27811 0.00000
19 0.32987 0.00000
20 0.42744 0.00000
21 0.76421 0.00000
Fermi level: -3.58728
Gap: 4.755 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.03735 0.05429 0.07793
1 C -0.00815 -0.03846 -0.01236
2 C 0.09760 0.11176 -0.00452
3 O 0.03197 0.03603 -0.02706
4 H -0.00448 -0.08984 -0.03999
5 H 0.03266 -0.05195 0.02229
6 H 0.02208 0.08385 -0.04777
7 H -0.05102 -0.01501 -0.08037
8 O -0.03738 -0.02767 0.05902
9 H -0.04231 0.00344 0.00187
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.430299 6.109790 6.077716 ( 0.0000, 0.0000, 0.0000)
1 C 6.873591 5.832098 6.003289 ( 0.0000, 0.0000, 0.0000)
2 C 7.521122 5.998039 7.386929 ( 0.0000, 0.0000, 0.0000)
3 O 8.557391 5.466437 7.722724 ( 0.0000, 0.0000, 0.0000)
4 H 7.147539 4.844374 5.609602 ( 0.0000, 0.0000, 0.0000)
5 H 7.338615 6.590571 5.352339 ( 0.0000, 0.0000, 0.0000)
6 H 4.898960 5.259966 6.296755 ( 0.0000, 0.0000, 0.0000)
7 H 5.072075 6.480978 5.197753 ( 0.0000, 0.0000, 0.0000)
8 O 6.837644 6.854642 8.175167 ( 0.0000, 0.0000, 0.0000)
9 H 5.995006 7.023489 7.664008 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:28:24 -57.596372 -2.80
iter: 2 16:28:26 -57.596444 -4.13 -2.75
iter: 3 16:28:27 -57.596139c -4.64 -2.76
iter: 4 16:28:29 -57.596120c -5.02 -3.08
iter: 5 16:28:30 -57.596106c -5.46 -3.32
iter: 6 16:28:31 -57.596105c -6.14 -3.51
iter: 7 16:28:33 -57.596106c -6.48 -3.70
iter: 8 16:28:34 -57.596105c -6.25 -3.83
iter: 9 16:28:38 -57.596104c -7.10 -4.21c
iter: 10 16:28:40 -57.596104c -7.44c -4.34c
Converged after 10 iterations.
Dipole moment: (-0.801713, 0.016625, -0.789839) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.964890
Potential: -53.557452
External: +0.000000
XC: -53.051992
Entropy (-ST): -0.000000
Local: +0.048450
SIC: +0.000000
--------------------------
Free energy: -57.596104
Extrapolated: -57.596104
Band Eigenvalues Occupancy
0 -27.17893 2.00000
1 -25.09995 2.00000
2 -22.80061 2.00000
3 -17.66131 2.00000
4 -14.41491 2.00000
5 -13.27204 2.00000
6 -12.35536 2.00000
7 -11.95377 2.00000
8 -10.82043 2.00000
9 -10.19001 2.00000
10 -9.35655 2.00000
11 -8.76475 2.00000
12 -7.27143 2.00000
13 -6.93995 2.00000
14 -5.88704 2.00000
15 -1.13445 0.00000
16 -0.61089 0.00000
17 0.06843 0.00000
18 0.27579 0.00000
19 0.32794 0.00000
20 0.42885 0.00000
21 0.76412 0.00000
Fermi level: -3.58728
Gap: 4.753 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.04384 0.03495 0.09092
1 C 0.02432 -0.04782 0.02095
2 C 0.06094 0.12057 -0.03176
3 O 0.01062 0.04505 -0.05518
4 H 0.00587 -0.07745 -0.03587
5 H 0.03469 -0.06471 0.01393
6 H 0.04858 0.10948 -0.04506
7 H -0.05099 -0.01258 -0.07418
8 O -0.04868 -0.03708 0.04946
9 H -0.03342 0.00589 0.01515
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.425965 6.114183 6.079192 ( 0.0000, 0.0000, 0.0000)
1 C 6.869755 5.824642 6.006728 ( 0.0000, 0.0000, 0.0000)
2 C 7.528801 6.002872 7.389984 ( 0.0000, 0.0000, 0.0000)
3 O 8.572603 5.485599 7.724958 ( 0.0000, 0.0000, 0.0000)
4 H 7.133051 4.832086 5.613932 ( 0.0000, 0.0000, 0.0000)
5 H 7.339187 6.581125 5.356813 ( 0.0000, 0.0000, 0.0000)
6 H 4.886360 5.264844 6.279041 ( 0.0000, 0.0000, 0.0000)
7 H 5.078075 6.489979 5.197436 ( 0.0000, 0.0000, 0.0000)
8 O 6.836232 6.855140 8.175518 ( 0.0000, 0.0000, 0.0000)
9 H 5.992703 7.013915 7.660356 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:28:43 -57.599982 -2.30
iter: 2 16:28:44 -57.600155 -3.63 -2.51
iter: 3 16:28:46 -57.599058c -3.98 -2.52
iter: 4 16:28:47 -57.599039c -4.58 -2.87
iter: 5 16:28:49 -57.598984c -4.87 -3.01
iter: 6 16:28:50 -57.598978c -5.45 -3.21
iter: 7 16:28:52 -57.598973c -6.05 -3.41
iter: 8 16:28:53 -57.598977c -5.85 -3.64
iter: 9 16:28:54 -57.598973c -6.45 -3.85
iter: 10 16:28:56 -57.598973c -6.58 -3.97
iter: 11 16:28:57 -57.598973c -7.66c -4.32c
Converged after 11 iterations.
Dipole moment: (-0.806057, 0.006095, -0.794919) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.534376
Potential: -53.238151
External: +0.000000
XC: -52.942645
Entropy (-ST): -0.000000
Local: +0.047447
SIC: +0.000000
--------------------------
Free energy: -57.598973
Extrapolated: -57.598973
Band Eigenvalues Occupancy
0 -27.16757 2.00000
1 -25.09673 2.00000
2 -22.80215 2.00000
3 -17.65014 2.00000
4 -14.39743 2.00000
5 -13.23980 2.00000
6 -12.37143 2.00000
7 -11.94359 2.00000
8 -10.81229 2.00000
9 -10.19579 2.00000
10 -9.34092 2.00000
11 -8.76234 2.00000
12 -7.26770 2.00000
13 -6.98031 2.00000
14 -5.88988 2.00000
15 -1.12464 0.00000
16 -0.61279 0.00000
17 0.06686 0.00000
18 0.27347 0.00000
19 0.32554 0.00000
20 0.43059 0.00000
21 0.76395 0.00000
Fermi level: -3.58728
Gap: 4.765 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.01526 -0.01564 0.09649
1 C 0.07087 -0.03603 0.07510
2 C -0.05283 0.08130 -0.06549
3 O -0.00427 0.07228 -0.09927
4 H 0.01863 -0.02011 -0.00143
5 H 0.03348 -0.08888 -0.02444
6 H 0.06347 0.09586 -0.00325
7 H -0.04964 0.03153 -0.09164
8 O -0.04639 -0.03553 0.01602
9 H -0.02303 0.00856 0.03941
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.423411 6.116024 6.081755 ( 0.0000, 0.0000, 0.0000)
1 C 6.867966 5.817391 6.010955 ( 0.0000, 0.0000, 0.0000)
2 C 7.533334 6.007970 7.391335 ( 0.0000, 0.0000, 0.0000)
3 O 8.583695 5.501584 7.724223 ( 0.0000, 0.0000, 0.0000)
4 H 7.124484 4.821792 5.618216 ( 0.0000, 0.0000, 0.0000)
5 H 7.338807 6.571645 5.359769 ( 0.0000, 0.0000, 0.0000)
6 H 4.876522 5.267895 6.264520 ( 0.0000, 0.0000, 0.0000)
7 H 5.082786 6.500969 5.198227 ( 0.0000, 0.0000, 0.0000)
8 O 6.834535 6.855990 8.175544 ( 0.0000, 0.0000, 0.0000)
9 H 5.989653 7.006265 7.658241 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:29:00 -57.600763 -2.48
iter: 2 16:29:01 -57.600918 -3.81 -2.60
iter: 3 16:29:03 -57.600355c -4.33 -2.62
iter: 4 16:29:04 -57.600337c -4.87 -2.97
iter: 5 16:29:06 -57.600339c -4.92 -3.17
iter: 6 16:29:08 -57.600314c -5.70 -3.33
iter: 7 16:29:09 -57.600312c -6.16 -3.55
iter: 8 16:29:13 -57.600315c -6.46 -3.69
iter: 9 16:29:15 -57.600314c -6.79 -4.05c
iter: 10 16:29:16 -57.600314c -7.39 -4.24c
iter: 11 16:29:18 -57.600314c -8.26c -4.52c
Converged after 11 iterations.
Dipole moment: (-0.810610, -0.000743, -0.799019) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.201042
Potential: -52.990847
External: +0.000000
XC: -52.857002
Entropy (-ST): -0.000000
Local: +0.046494
SIC: +0.000000
--------------------------
Free energy: -57.600314
Extrapolated: -57.600314
Band Eigenvalues Occupancy
0 -27.16050 2.00000
1 -25.08829 2.00000
2 -22.79344 2.00000
3 -17.64860 2.00000
4 -14.38492 2.00000
5 -13.21320 2.00000
6 -12.39072 2.00000
7 -11.93353 2.00000
8 -10.80497 2.00000
9 -10.19416 2.00000
10 -9.32360 2.00000
11 -8.76337 2.00000
12 -7.26149 2.00000
13 -7.00704 2.00000
14 -5.88786 2.00000
15 -1.12132 0.00000
16 -0.61548 0.00000
17 0.06610 0.00000
18 0.26983 0.00000
19 0.32360 0.00000
20 0.43154 0.00000
21 0.76400 0.00000
Fermi level: -3.58728
Gap: 4.767 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.02663 0.00635 -0.00278
1 C 0.05632 -0.00666 0.06559
2 C -0.07444 0.01506 -0.05338
3 O -0.03705 0.08600 -0.12122
4 H 0.02227 0.02084 0.03498
5 H 0.03933 -0.10111 -0.05054
6 H 0.06842 0.07305 0.02684
7 H -0.00931 0.01127 -0.00292
8 O -0.04906 -0.03199 -0.00688
9 H -0.01677 0.00971 0.05614
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.424150 6.121196 6.081294 ( 0.0000, 0.0000, 0.0000)
1 C 6.869154 5.817072 6.010960 ( 0.0000, 0.0000, 0.0000)
2 C 7.533649 6.010551 7.389678 ( 0.0000, 0.0000, 0.0000)
3 O 8.584492 5.504744 7.720123 ( 0.0000, 0.0000, 0.0000)
4 H 7.121904 4.820603 5.614999 ( 0.0000, 0.0000, 0.0000)
5 H 7.341924 6.569629 5.359915 ( 0.0000, 0.0000, 0.0000)
6 H 4.878560 5.276881 6.268753 ( 0.0000, 0.0000, 0.0000)
7 H 5.082455 6.492858 5.192174 ( 0.0000, 0.0000, 0.0000)
8 O 6.831803 6.852451 8.178175 ( 0.0000, 0.0000, 0.0000)
9 H 5.989141 7.007725 7.660290 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:29:21 -57.602226 -3.08
iter: 2 16:29:22 -57.602241 -4.37 -2.81
iter: 3 16:29:24 -57.601918c -4.64 -2.82
iter: 4 16:29:25 -57.601903c -5.07 -3.18
iter: 5 16:29:26 -57.601883c -5.52 -3.37
iter: 6 16:29:28 -57.601886c -5.87 -3.55
iter: 7 16:29:29 -57.601880c -6.30 -3.67
iter: 8 16:29:31 -57.601882c -6.19 -3.95
iter: 9 16:29:32 -57.601880c -6.45 -4.02c
iter: 10 16:29:34 -57.601880c -7.29 -4.19c
iter: 11 16:29:35 -57.601880c -8.10c -4.65c
Converged after 11 iterations.
Dipole moment: (-0.808656, -0.002740, -0.798024) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.389028
Potential: -53.139655
External: +0.000000
XC: -52.898323
Entropy (-ST): -0.000000
Local: +0.047070
SIC: +0.000000
--------------------------
Free energy: -57.601880
Extrapolated: -57.601880
Band Eigenvalues Occupancy
0 -27.16560 2.00000
1 -25.09684 2.00000
2 -22.79548 2.00000
3 -17.65935 2.00000
4 -14.39479 2.00000
5 -13.20872 2.00000
6 -12.38749 2.00000
7 -11.93019 2.00000
8 -10.80634 2.00000
9 -10.19558 2.00000
10 -9.32026 2.00000
11 -8.77630 2.00000
12 -7.26367 2.00000
13 -7.00792 2.00000
14 -5.89539 2.00000
15 -1.11271 0.00000
16 -0.61924 0.00000
17 0.06840 0.00000
18 0.27241 0.00000
19 0.32489 0.00000
20 0.43126 0.00000
21 0.76408 0.00000
Fermi level: -3.58728
Gap: 4.783 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.09551 0.07595 -0.05876
1 C 0.00759 0.01572 0.03055
2 C -0.11027 -0.03484 -0.03907
3 O 0.00730 0.08126 -0.09164
4 H 0.02267 0.04716 0.07185
5 H 0.03904 -0.08951 -0.06714
6 H 0.00206 -0.04364 0.07225
7 H 0.00803 0.03445 -0.00011
8 O -0.01538 -0.02423 -0.00332
9 H -0.03795 0.00877 0.04031
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.425778 6.125168 6.081380 ( 0.0000, 0.0000, 0.0000)
1 C 6.870591 5.815438 6.012809 ( 0.0000, 0.0000, 0.0000)
2 C 7.532102 6.013556 7.387711 ( 0.0000, 0.0000, 0.0000)
3 O 8.586362 5.511800 7.714221 ( 0.0000, 0.0000, 0.0000)
4 H 7.120412 4.818475 5.615483 ( 0.0000, 0.0000, 0.0000)
5 H 7.344937 6.563366 5.358263 ( 0.0000, 0.0000, 0.0000)
6 H 4.879488 5.282269 6.269552 ( 0.0000, 0.0000, 0.0000)
7 H 5.082534 6.492504 5.188847 ( 0.0000, 0.0000, 0.0000)
8 O 6.828828 6.850196 8.180158 ( 0.0000, 0.0000, 0.0000)
9 H 5.986712 7.007425 7.662855 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:29:38 -57.604173 -3.10
iter: 2 16:29:39 -57.604159 -4.41 -2.86
iter: 3 16:29:41 -57.603808c -4.43 -2.88
iter: 4 16:29:42 -57.603805c -4.96 -3.24
iter: 5 16:29:44 -57.603787c -5.38 -3.34
iter: 6 16:29:48 -57.603782c -5.88 -3.49
iter: 7 16:29:49 -57.603781c -6.83 -3.78
iter: 8 16:29:51 -57.603781c -6.20 -3.87
iter: 9 16:29:52 -57.603781c -6.60 -4.15c
iter: 10 16:29:54 -57.603781c -7.30 -4.20c
iter: 11 16:29:55 -57.603780c -7.83c -4.63c
Converged after 11 iterations.
Dipole moment: (-0.809979, -0.005006, -0.797815) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.517245
Potential: -53.241658
External: +0.000000
XC: -52.926277
Entropy (-ST): -0.000000
Local: +0.046910
SIC: +0.000000
--------------------------
Free energy: -57.603780
Extrapolated: -57.603780
Band Eigenvalues Occupancy
0 -27.16984 2.00000
1 -25.09342 2.00000
2 -22.79056 2.00000
3 -17.67523 2.00000
4 -14.39962 2.00000
5 -13.20383 2.00000
6 -12.39633 2.00000
7 -11.93048 2.00000
8 -10.80394 2.00000
9 -10.18963 2.00000
10 -9.30885 2.00000
11 -8.78983 2.00000
12 -7.25950 2.00000
13 -7.00794 2.00000
14 -5.89528 2.00000
15 -1.11158 0.00000
16 -0.62460 0.00000
17 0.07043 0.00000
18 0.27113 0.00000
19 0.32456 0.00000
20 0.43202 0.00000
21 0.76426 0.00000
Fermi level: -3.58728
Gap: 4.784 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.07340 0.09479 -0.13939
1 C -0.06549 0.04851 -0.05032
2 C -0.04516 -0.07201 0.01309
3 O 0.01372 0.08120 -0.06483
4 H 0.02069 0.04615 0.10124
5 H 0.04586 -0.07019 -0.07056
6 H -0.01915 -0.07209 0.08840
7 H 0.05111 0.01723 0.06274
8 O -0.00446 -0.01744 -0.00808
9 H -0.05449 0.00881 0.02905
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.428786 6.130511 6.078981 ( 0.0000, 0.0000, 0.0000)
1 C 6.871193 5.812404 6.015345 ( 0.0000, 0.0000, 0.0000)
2 C 7.529796 6.017737 7.385912 ( 0.0000, 0.0000, 0.0000)
3 O 8.592954 5.529296 7.704832 ( 0.0000, 0.0000, 0.0000)
4 H 7.114444 4.813447 5.619482 ( 0.0000, 0.0000, 0.0000)
5 H 7.351007 6.549472 5.353569 ( 0.0000, 0.0000, 0.0000)
6 H 4.878944 5.290981 6.268276 ( 0.0000, 0.0000, 0.0000)
7 H 5.084703 6.496749 5.185026 ( 0.0000, 0.0000, 0.0000)
8 O 6.823629 6.847386 8.182956 ( 0.0000, 0.0000, 0.0000)
9 H 5.980803 7.004416 7.668152 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:29:58 -57.607208 -2.54
iter: 2 16:29:59 -57.607315 -3.88 -2.68
iter: 3 16:30:01 -57.606780c -4.33 -2.69
iter: 4 16:30:02 -57.606746c -4.74 -2.99
iter: 5 16:30:04 -57.606715c -5.13 -3.17
iter: 6 16:30:05 -57.606712c -5.92 -3.35
iter: 7 16:30:07 -57.606712c -6.36 -3.57
iter: 8 16:30:08 -57.606715c -6.03 -3.78
iter: 9 16:30:09 -57.606712c -6.40 -3.91
iter: 10 16:30:11 -57.606712c -6.72 -4.06c
iter: 11 16:30:12 -57.606712c -7.27 -4.41c
iter: 12 16:30:14 -57.606712c -8.88c -4.59c
Converged after 12 iterations.
Dipole moment: (-0.814417, -0.010610, -0.795953) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.738538
Potential: -53.407912
External: +0.000000
XC: -52.983878
Entropy (-ST): -0.000000
Local: +0.046541
SIC: +0.000000
--------------------------
Free energy: -57.606712
Extrapolated: -57.606712
Band Eigenvalues Occupancy
0 -27.17288 2.00000
1 -25.08836 2.00000
2 -22.79277 2.00000
3 -17.69076 2.00000
4 -14.40748 2.00000
5 -13.20415 2.00000
6 -12.41203 2.00000
7 -11.93870 2.00000
8 -10.80027 2.00000
9 -10.18408 2.00000
10 -9.29245 2.00000
11 -8.80449 2.00000
12 -7.25359 2.00000
13 -7.00397 2.00000
14 -5.89184 2.00000
15 -1.10913 0.00000
16 -0.63181 0.00000
17 0.07517 0.00000
18 0.26706 0.00000
19 0.32303 0.00000
20 0.43513 0.00000
21 0.76431 0.00000
Fermi level: -3.58728
Gap: 4.783 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.01663 0.10647 -0.17841
1 C -0.12546 0.06375 -0.14025
2 C 0.05524 -0.06395 0.05123
3 O 0.00492 0.06020 -0.02991
4 H 0.02906 0.02637 0.13255
5 H 0.05366 -0.03685 -0.06697
6 H -0.04074 -0.09635 0.09759
7 H 0.08772 0.00675 0.09780
8 O 0.00603 -0.02562 0.00153
9 H -0.07485 0.00857 0.00594
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.431871 6.136920 6.074189 ( 0.0000, 0.0000, 0.0000)
1 C 6.869652 5.807316 6.017960 ( 0.0000, 0.0000, 0.0000)
2 C 7.528144 6.024433 7.384777 ( 0.0000, 0.0000, 0.0000)
3 O 8.605868 5.559677 7.691931 ( 0.0000, 0.0000, 0.0000)
4 H 7.104516 4.804161 5.630443 ( 0.0000, 0.0000, 0.0000)
5 H 7.360984 6.525523 5.344864 ( 0.0000, 0.0000, 0.0000)
6 H 4.875326 5.301094 6.262178 ( 0.0000, 0.0000, 0.0000)
7 H 5.089048 6.510258 5.182256 ( 0.0000, 0.0000, 0.0000)
8 O 6.815938 6.844355 8.186740 ( 0.0000, 0.0000, 0.0000)
9 H 5.970256 6.997045 7.675478 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:30:16 -57.611103 -2.11
iter: 2 16:30:18 -57.611441 -3.46 -2.47
iter: 3 16:30:19 -57.610232c -3.99 -2.49
iter: 4 16:30:23 -57.610148c -4.47 -2.77
iter: 5 16:30:25 -57.610074c -4.65 -2.95
iter: 6 16:30:26 -57.610054c -5.44 -3.17
iter: 7 16:30:28 -57.610058c -5.59 -3.32
iter: 8 16:30:29 -57.610058c -5.75 -3.61
iter: 9 16:30:31 -57.610055c -6.84 -3.84
iter: 10 16:30:32 -57.610054c -6.24 -3.90
iter: 11 16:30:34 -57.610053c -6.90 -4.08c
iter: 12 16:30:35 -57.610053c -7.61c -4.41c
Converged after 12 iterations.
Dipole moment: (-0.822751, -0.020094, -0.792701) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.811417
Potential: -53.454453
External: +0.000000
XC: -53.013233
Entropy (-ST): -0.000000
Local: +0.046215
SIC: +0.000000
--------------------------
Free energy: -57.610053
Extrapolated: -57.610053
Band Eigenvalues Occupancy
0 -27.16720 2.00000
1 -25.07915 2.00000
2 -22.79803 2.00000
3 -17.69519 2.00000
4 -14.41123 2.00000
5 -13.20217 2.00000
6 -12.43514 2.00000
7 -11.95175 2.00000
8 -10.79152 2.00000
9 -10.18080 2.00000
10 -9.26831 2.00000
11 -8.81313 2.00000
12 -7.24523 2.00000
13 -7.00326 2.00000
14 -5.88244 2.00000
15 -1.10323 0.00000
16 -0.64096 0.00000
17 0.08148 0.00000
18 0.25983 0.00000
19 0.31975 0.00000
20 0.44011 0.00000
21 0.76419 0.00000
Fermi level: -3.51139
Gap: 4.779 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.06675 0.07724 -0.16441
1 C -0.12567 0.08259 -0.18649
2 C 0.15152 -0.01710 0.04735
3 O -0.04272 0.00858 0.00871
4 H 0.03458 -0.02044 0.15231
5 H 0.04672 0.00551 -0.05535
6 H -0.04401 -0.07574 0.08394
7 H 0.11217 -0.00825 0.10963
8 O 0.00285 -0.04699 0.00438
9 H -0.07098 0.00122 -0.01409
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.433364 6.139953 6.069659 ( 0.0000, 0.0000, 0.0000)
1 C 6.868009 5.808400 6.015642 ( 0.0000, 0.0000, 0.0000)
2 C 7.527150 6.027535 7.383597 ( 0.0000, 0.0000, 0.0000)
3 O 8.609131 5.571536 7.685208 ( 0.0000, 0.0000, 0.0000)
4 H 7.102978 4.802211 5.638469 ( 0.0000, 0.0000, 0.0000)
5 H 7.368497 6.514081 5.336862 ( 0.0000, 0.0000, 0.0000)
6 H 4.877158 5.304431 6.264210 ( 0.0000, 0.0000, 0.0000)
7 H 5.089409 6.515991 5.181025 ( 0.0000, 0.0000, 0.0000)
8 O 6.811761 6.841678 8.189255 ( 0.0000, 0.0000, 0.0000)
9 H 5.964281 6.995163 7.680523 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:30:38 -57.613083 -2.79
iter: 2 16:30:39 -57.613088 -4.13 -2.72
iter: 3 16:30:41 -57.612658c -4.30 -2.74
iter: 4 16:30:42 -57.612646c -5.46 -3.02
iter: 5 16:30:44 -57.612612c -4.82 -3.05
iter: 6 16:30:45 -57.612569c -5.33 -3.30
iter: 7 16:30:46 -57.612570c -6.08 -3.59
iter: 8 16:30:48 -57.612569c -6.38 -3.71
iter: 9 16:30:49 -57.612569c -7.52c -4.18c
Converged after 9 iterations.
Dipole moment: (-0.824693, -0.022816, -0.788490) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.920030
Potential: -53.532396
External: +0.000000
XC: -53.046934
Entropy (-ST): -0.000000
Local: +0.046732
SIC: +0.000000
--------------------------
Free energy: -57.612569
Extrapolated: -57.612569
Band Eigenvalues Occupancy
0 -27.16213 2.00000
1 -25.08603 2.00000
2 -22.80451 2.00000
3 -17.68415 2.00000
4 -14.41273 2.00000
5 -13.21009 2.00000
6 -12.43260 2.00000
7 -11.96046 2.00000
8 -10.78982 2.00000
9 -10.18529 2.00000
10 -9.26417 2.00000
11 -8.80796 2.00000
12 -7.24597 2.00000
13 -6.99682 2.00000
14 -5.87702 2.00000
15 -1.09386 0.00000
16 -0.64023 0.00000
17 0.08462 0.00000
18 0.25802 0.00000
19 0.31856 0.00000
20 0.44179 0.00000
21 0.76395 0.00000
Fermi level: -3.51139
Gap: 4.783 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.09661 0.03470 -0.09283
1 C -0.05297 0.06574 -0.12621
2 C 0.08783 0.05542 -0.01509
3 O 0.00804 -0.04312 0.04970
4 H 0.01936 -0.05753 0.13532
5 H 0.02714 0.03992 -0.05097
6 H -0.04196 -0.02975 0.04950
7 H 0.08746 -0.00689 0.06049
8 O -0.01366 -0.05223 0.00363
9 H -0.04173 -0.01268 -0.01960
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.432048 6.141936 6.065130 ( 0.0000, 0.0000, 0.0000)
1 C 6.864926 5.808260 6.013300 ( 0.0000, 0.0000, 0.0000)
2 C 7.528635 6.032872 7.382427 ( 0.0000, 0.0000, 0.0000)
3 O 8.616548 5.588127 7.680441 ( 0.0000, 0.0000, 0.0000)
4 H 7.100409 4.796012 5.652988 ( 0.0000, 0.0000, 0.0000)
5 H 7.375853 6.499701 5.328175 ( 0.0000, 0.0000, 0.0000)
6 H 4.873892 5.305921 6.259922 ( 0.0000, 0.0000, 0.0000)
7 H 5.091473 6.529496 5.182570 ( 0.0000, 0.0000, 0.0000)
8 O 6.807313 6.839021 8.190797 ( 0.0000, 0.0000, 0.0000)
9 H 5.956979 6.989305 7.683874 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:30:52 -57.615686 -2.54
iter: 2 16:30:54 -57.615761 -3.89 -2.59
iter: 3 16:30:58 -57.615063c -4.20 -2.61
iter: 4 16:30:59 -57.615042c -4.92 -2.93
iter: 5 16:31:01 -57.614983c -4.91 -3.03
iter: 6 16:31:02 -57.614974c -5.44 -3.27
iter: 7 16:31:04 -57.614971c -5.81 -3.43
iter: 8 16:31:05 -57.614968c -6.01 -3.67
iter: 9 16:31:07 -57.614967c -7.34 -3.95
iter: 10 16:31:08 -57.614967c -6.56 -4.00
iter: 11 16:31:10 -57.614967c -7.47c -4.33c
Converged after 11 iterations.
Dipole moment: (-0.829631, -0.025963, -0.785923) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.690715
Potential: -53.350221
External: +0.000000
XC: -53.002015
Entropy (-ST): -0.000000
Local: +0.046555
SIC: +0.000000
--------------------------
Free energy: -57.614967
Extrapolated: -57.614967
Band Eigenvalues Occupancy
0 -27.15025 2.00000
1 -25.07645 2.00000
2 -22.80580 2.00000
3 -17.66953 2.00000
4 -14.40931 2.00000
5 -13.21329 2.00000
6 -12.43102 2.00000
7 -11.96485 2.00000
8 -10.78734 2.00000
9 -10.18624 2.00000
10 -9.26075 2.00000
11 -8.79035 2.00000
12 -7.23966 2.00000
13 -7.00162 2.00000
14 -5.86521 2.00000
15 -1.08324 0.00000
16 -0.64151 0.00000
17 0.08532 0.00000
18 0.25601 0.00000
19 0.31624 0.00000
20 0.44224 0.00000
21 0.76373 0.00000
Fermi level: -3.51139
Gap: 4.782 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.06629 -0.03657 0.02447
1 C 0.05060 0.00923 -0.02937
2 C 0.05422 0.09134 -0.05840
3 O -0.02479 -0.04426 0.03135
4 H -0.00843 -0.06048 0.10428
5 H -0.00571 0.06258 -0.05571
6 H -0.01880 0.04253 0.00081
7 H 0.04361 -0.00666 -0.00598
8 O -0.04929 -0.04952 0.00472
9 H 0.00356 -0.02778 -0.01514
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.430041 6.143606 6.062766 ( 0.0000, 0.0000, 0.0000)
1 C 6.862198 5.804601 6.012984 ( 0.0000, 0.0000, 0.0000)
2 C 7.531933 6.040921 7.380573 ( 0.0000, 0.0000, 0.0000)
3 O 8.626638 5.609743 7.675072 ( 0.0000, 0.0000, 0.0000)
4 H 7.095124 4.785269 5.670129 ( 0.0000, 0.0000, 0.0000)
5 H 7.381396 6.483205 5.320636 ( 0.0000, 0.0000, 0.0000)
6 H 4.865999 5.308664 6.249907 ( 0.0000, 0.0000, 0.0000)
7 H 5.097258 6.547234 5.185240 ( 0.0000, 0.0000, 0.0000)
8 O 6.801681 6.836347 8.191845 ( 0.0000, 0.0000, 0.0000)
9 H 5.948728 6.980231 7.685998 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:31:13 -57.617294 -2.32
iter: 2 16:31:15 -57.617490 -3.66 -2.50
iter: 3 16:31:16 -57.616559c -4.11 -2.52
iter: 4 16:31:18 -57.616523c -4.73 -2.85
iter: 5 16:31:19 -57.616467c -4.85 -3.00
iter: 6 16:31:21 -57.616460c -5.48 -3.22
iter: 7 16:31:22 -57.616458c -5.73 -3.37
iter: 8 16:31:24 -57.616456c -5.99 -3.64
iter: 9 16:31:25 -57.616454c -6.50 -3.89
iter: 10 16:31:27 -57.616454c -7.14 -4.03c
iter: 11 16:31:28 -57.616454c -8.24c -4.40c
Converged after 11 iterations.
Dipole moment: (-0.835010, -0.031473, -0.785322) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.358427
Potential: -53.092862
External: +0.000000
XC: -52.929241
Entropy (-ST): -0.000000
Local: +0.047222
SIC: +0.000000
--------------------------
Free energy: -57.616454
Extrapolated: -57.616454
Band Eigenvalues Occupancy
0 -27.13554 2.00000
1 -25.06658 2.00000
2 -22.79896 2.00000
3 -17.65911 2.00000
4 -14.40150 2.00000
5 -13.20639 2.00000
6 -12.43677 2.00000
7 -11.96094 2.00000
8 -10.78405 2.00000
9 -10.18533 2.00000
10 -9.25202 2.00000
11 -8.77468 2.00000
12 -7.23188 2.00000
13 -7.01478 2.00000
14 -5.85463 2.00000
15 -1.07231 0.00000
16 -0.64514 0.00000
17 0.08493 0.00000
18 0.25395 0.00000
19 0.31441 0.00000
20 0.44205 0.00000
21 0.76377 0.00000
Fermi level: -3.51139
Gap: 4.782 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N -0.02001 -0.07473 0.06614
1 C 0.11812 0.00133 0.03789
2 C 0.00274 0.08603 -0.06219
3 O -0.06474 -0.02333 0.00925
4 H -0.02965 -0.04270 0.08474
5 H -0.03890 0.05257 -0.06078
6 H 0.00361 0.08690 -0.03230
7 H 0.01464 -0.02015 -0.02123
8 O -0.04879 -0.04346 -0.00108
9 H 0.03042 -0.03873 -0.01672
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.428467 6.146058 6.060127 ( 0.0000, 0.0000, 0.0000)
1 C 6.860164 5.798778 6.013432 ( 0.0000, 0.0000, 0.0000)
2 C 7.535708 6.053710 7.376647 ( 0.0000, 0.0000, 0.0000)
3 O 8.639499 5.641921 7.666221 ( 0.0000, 0.0000, 0.0000)
4 H 7.086348 4.768932 5.694902 ( 0.0000, 0.0000, 0.0000)
5 H 7.387995 6.459862 5.309693 ( 0.0000, 0.0000, 0.0000)
6 H 4.854147 5.315190 6.235701 ( 0.0000, 0.0000, 0.0000)
7 H 5.107597 6.570843 5.188600 ( 0.0000, 0.0000, 0.0000)
8 O 6.792983 6.831373 8.193387 ( 0.0000, 0.0000, 0.0000)
9 H 5.937191 6.966541 7.689112 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:31:33 -57.619873 -1.99
iter: 2 16:31:35 -57.620318 -3.33 -2.35
iter: 3 16:31:36 -57.618526c -3.82 -2.37
iter: 4 16:31:38 -57.618450c -4.37 -2.69
iter: 5 16:31:39 -57.618342c -4.56 -2.86
iter: 6 16:31:41 -57.618328c -5.26 -3.07
iter: 7 16:31:42 -57.618324c -5.40 -3.22
iter: 8 16:31:44 -57.618326c -5.74 -3.53
iter: 9 16:31:45 -57.618321c -6.14 -3.73
iter: 10 16:31:47 -57.618320c -6.67 -3.88
iter: 11 16:31:48 -57.618320c -7.92c -4.28c
Converged after 11 iterations.
Dipole moment: (-0.842269, -0.039644, -0.784594) |e|*Ang
Energy contributions relative to reference atoms: (reference = -7681.133149)
Kinetic: +48.083782
Potential: -52.879880
External: +0.000000
XC: -52.870253
Entropy (-ST): -0.000000
Local: +0.048030
SIC: +0.000000
--------------------------
Free energy: -57.618320
Extrapolated: -57.618320
Band Eigenvalues Occupancy
0 -27.12361 2.00000
1 -25.05407 2.00000
2 -22.78721 2.00000
3 -17.65373 2.00000
4 -14.39395 2.00000
5 -13.19899 2.00000
6 -12.44804 2.00000
7 -11.95251 2.00000
8 -10.78352 2.00000
9 -10.17979 2.00000
10 -9.24278 2.00000
11 -8.75978 2.00000
12 -7.22049 2.00000
13 -7.02844 2.00000
14 -5.83922 2.00000
15 -1.05697 0.00000
16 -0.65155 0.00000
17 0.08456 0.00000
18 0.25213 0.00000
19 0.31260 0.00000
20 0.44153 0.00000
21 0.76396 0.00000
Fermi level: -3.51139
Gap: 4.782 eV
Transition (v -> c):
(s=0, k=0, n=14, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=15, [0.00, 0.00, 0.00])
No difference between direct/indirect transitions
Forces in eV/Ang:
0 N 0.04418 -0.08192 0.08067
1 C 0.14579 -0.00537 0.08344
2 C -0.04079 0.05068 -0.03398
3 O -0.09114 0.02439 -0.01566
4 H -0.04589 0.00191 0.06787
5 H -0.07500 0.02661 -0.06532
6 H 0.02665 0.10712 -0.06279
7 H -0.01705 -0.04008 -0.02284
8 O -0.04093 -0.02479 0.00153
9 H 0.04246 -0.04567 -0.02869
System changes: positions
Initializing position-dependent things.
Density initialized from wave functions
.--------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | H O |
| | C O |
| | |
| | H N CH |
| | H |
| | |
| .--------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*--------------------------------*
Positions:
0 N 5.425242 6.160516 6.047969 ( 0.0000, 0.0000, 0.0000)
1 C 6.852602 5.770283 6.019556 ( 0.0000, 0.0000, 0.0000)
2 C 7.549493 6.110663 7.360180 ( 0.0000, 0.0000, 0.0000)
3 O 8.699858 5.795908 7.622599 ( 0.0000, 0.0000, 0.0000)
4 H 7.040060 4.695800 5.802572 ( 0.0000, 0.0000, 0.0000)
5 H 7.417789 6.349899 5.261628 ( 0.0000, 0.0000, 0.0000)
6 H 4.800618 5.351344 6.169928 ( 0.0000, 0.0000, 0.0000)
7 H 5.155201 6.672850 5.200453 ( 0.0000, 0.0000, 0.0000)
8 O 6.753063 6.808715 8.201708 ( 0.0000, 0.0000, 0.0000)
9 H 5.885510 6.903424 7.703750 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 13.445000 0.000000 0.000000 70 0.1921
2. axis: yes 0.000000 12.243000 0.000000 64 0.1913
3. axis: yes 0.000000 0.000000 13.192000 70 0.1885
Lengths: 13.445000 12.243000 13.192000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1906
iter time total log10-change:
energy eigst dens
iter: 1 16:31:51 -57.659566 -0.65
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