___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 21.1.0
|___|_|
User: supas311@node053.adm.cluster.rz.uni-kiel.de
Date: Sat Aug 7 18:02:28 2021
Arch: x86_64
Pid: 13068
Python: 3.7.6
gpaw: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-gpaw-21.1.0-l6pv6javqj76nm3ukmocgmbrcirgf5f5/lib/python3.7/site-packages/gpaw
_gpaw: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-gpaw-21.1.0-l6pv6javqj76nm3ukmocgmbrcirgf5f5/lib/python3.7/site-packages/
_gpaw.cpython-37m-x86_64-linux-gnu.so
ase: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-ase-3.20.1-azsivi6agjcibomiwf4k7rrs6phvny64/lib/python3.7/site-packages/ase-3.20.1-py3.7.egg/ase (version 3.20.1)
numpy: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-numpy-1.18.1-ibrwoeezjjmzo53fsrvueeko63kntmen/lib/python3.7/site-packages/numpy (version 1.18.1)
scipy: /home/sw/spack/spack0.14.0/usr/opt/spack/linux-centos7-x86_64/gcc-9.2.0/py-scipy-1.4.1-eiukxzoybcdnbjoitkxv53ycwicxblzl/lib/python3.7/site-packages/scipy (version 1.4.1)
libxc: 4.3.2
units: Angstrom and eV
cores: 20
OpenMP: False
OMP_NUM_THREADS: 20
Input parameters:
charge: -14
eigensolver: cg
external: <__main__.test_ext_potential_harmonic.<locals>.HarmonicPotential object at 0x2b4e2bfad950>
h: 0.15
kpts: {gamma: False,
size: (12, 12, 12)}
mode: {ecut: 440.00000000000006,
gammacentered: False,
name: pw}
nbands: 180
occupations: {name: fermi-dirac,
width: 12.528}
xc: {kernel: MGGA_X_SCAN+MGGA_C_SCAN,
type: MGGA}
System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
Initialize ...
Reference energy: 0.000000
Spin-paired calculation
Convergence criteria:
Maximum total energy change: 0.0005 eV / electron
Maximum integral of absolute density change: 0.0001 electrons
Maximum integral of absolute eigenstate change: 4e-08 eV^2
Maximum number of iterations: 333
Symmetries present (total): 1
( 1 0 0)
( 0 1 0)
( 0 0 1)
1728 k-points: 12 x 12 x 12 Monkhorst-Pack grid
864 k-points in the irreducible part of the Brillouin zone
k-points in crystal coordinates weights
0: 0.04166667 -0.45833333 -0.45833333 2/1728
1: 0.04166667 -0.45833333 -0.37500000 2/1728
2: 0.04166667 -0.45833333 -0.29166667 2/1728
3: 0.04166667 -0.45833333 -0.20833333 2/1728
4: 0.04166667 -0.45833333 -0.12500000 2/1728
5: 0.04166667 -0.45833333 -0.04166667 2/1728
6: 0.04166667 -0.45833333 0.04166667 2/1728
7: 0.04166667 -0.45833333 0.12500000 2/1728
8: 0.04166667 -0.45833333 0.20833333 2/1728
9: 0.04166667 -0.45833333 0.29166667 2/1728
...
863: 0.45833333 0.45833333 0.45833333 2/1728
Wave functions: Plane wave expansion
Cutoff energy: 440.000 eV
Number of coefficients (min, max): 1407, 1457
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
Fermi-Dirac: width=12.5280 eV
Eigensolver
CG(niter=4, rtol=3.0e-01)
Densities:
Coarse grid: 28*28*28 grid
Fine grid: 56*56*56 grid
Total Charge: -14.000000
Density mixing:
Method: separate
Backend: pulay
Linear mixing parameter: 0.05
Mixing with 5 old densities
Damping of long wave oscillations: 50
Hamiltonian:
XC and Coulomb potentials evaluated on a 56*56*56 grid
Using the MGGA_X_SCAN+MGGA_C_SCAN Exchange-Correlation functional
External potential:
<__main__.test_ext_potential_harmonic.<locals>.HarmonicPotential object at 0x2b4e2bfad950>
XC parameters: MGGA_X_SCAN+MGGA_C_SCAN with 2 nearest neighbor stencil
Memory estimate:
Process memory now: 74.70 MiB
Calculator: 187.20 MiB
Density: 6.03 MiB
Arrays: 4.35 MiB
Localized functions: 0.00 MiB
Mixer: 1.67 MiB
Hamiltonian: 3.18 MiB
Arrays: 2.85 MiB
XC: 0.33 MiB
Poisson: 0.00 MiB
vbar: 0.00 MiB
Wavefunctions: 177.99 MiB
Arrays psit_nG: 172.08 MiB
Eigensolver: 4.12 MiB
Projections: 0.00 MiB
Projectors: 0.00 MiB
PW-descriptor: 1.79 MiB
Total number of cores used: 20
Parallelization over k-points: 20
Number of atoms: 0
Number of atomic orbitals: 0
Number of bands in calculation: 180
Number of valence electrons: 14
Bands to converge: occupied
... initialized
Initializing position-dependent things.
Density initialized from atomic densities
Creating initial wave functions:
180 bands from random numbers
.---------.
/| |
/ | |
* | |
| | |
| .---------.
| / /
|/ /
*---------*
Positions:
Unit cell:
periodic x y z points spacing
1. axis: yes 4.100000 0.000000 0.000000 28 0.1464
2. axis: yes 0.000000 4.100000 0.000000 28 0.1464
3. axis: yes 0.000000 0.000000 4.100000 28 0.1464
Lengths: 4.100000 4.100000 4.100000
Angles: 90.000000 90.000000 90.000000
Effective grid spacing dv^(1/3) = 0.1464
log10-error: total iterations:
time wfs density energy poisson
iter: 1 18:07:18 -27.209791
iter: 2 18:13:06 +2.49 -1.22 -52.878060
iter: 3 18:18:13 +0.92 -1.03 -53.369454
iter: 4 18:23:13 -0.59 -0.97 -53.788455
iter: 5 18:28:32 -1.61 -1.41 -53.853188
iter: 6 18:33:48 -2.51 -2.15 -53.843807
iter: 7 18:39:02 -3.30 -2.07 -53.848120
iter: 8 18:43:55 -3.80 -2.26 -53.853510
iter: 9 18:48:50 -4.31 -2.80 -53.855993
iter: 10 18:53:42 -4.76 -3.24 -53.854772
iter: 11 18:58:44 -5.01 -4.54 -53.854803
iter: 12 19:03:34 -5.20 -4.66 -53.854803
iter: 13 19:08:02 -5.32 -4.99 -53.854792
iter: 14 19:13:02 -5.48 -4.99 -53.854776
iter: 15 19:17:28 -5.56 -4.96 -53.854755
iter: 16 19:21:39 -5.71 -5.82 -53.854747
iter: 17 19:25:10 -5.77 -6.10 -53.854740
iter: 18 19:28:19 -5.90 -6.15 -53.854736
iter: 19 19:31:25 -5.95 -6.43 -53.854731
iter: 20 19:34:19 -6.07 -6.66 -53.854727
iter: 21 19:37:12 -6.10 -6.70 -53.854725
iter: 22 19:40:01 -6.23 -6.80 -53.854722
iter: 23 19:42:50 -6.25 -6.85 -53.854720
iter: 24 19:45:37 -6.37 -6.95 -53.854719
iter: 25 19:48:23 -6.38 -6.98 -53.854717
iter: 26 19:51:07 -6.50 -7.04 -53.854716
iter: 27 19:53:52 -6.51 -7.06 -53.854715
iter: 28 19:56:35 -6.63 -7.16 -53.854714
iter: 29 19:59:19 -6.63 -7.47 -53.854713
iter: 30 20:02:02 -6.75 -7.47 -53.854712
iter: 31 20:04:44 -6.74 -7.33 -53.854712
iter: 32 20:07:27 -6.87 -7.39 -53.854711
iter: 33 20:10:08 -6.85 -7.30 -53.854711
iter: 34 20:12:49 -6.97 -7.23 -53.854710
iter: 35 20:15:31 -6.95 -7.24 -53.854710
iter: 36 20:18:13 -7.06 -7.20 -53.854709
iter: 37 20:20:55 -7.04 -7.19 -53.854709
iter: 38 20:23:36 -7.15 -7.11 -53.854709
iter: 39 20:26:17 -7.13 -7.15 -53.854709
iter: 40 20:28:58 -7.24 -7.15 -53.854708
iter: 41 20:31:38 -7.23 -7.10 -53.854708
iter: 42 20:34:17 -7.34 -7.10 -53.854708
iter: 43 20:36:57 -7.33 -7.11 -53.854708
iter: 44 20:39:38 -7.44 -7.03 -53.854708
Converged after 44 iterations.
Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
Energy contributions relative to reference atoms: (reference = 0.000000)
Kinetic: +294.414938
Potential: +0.196234
External: -6.839876
XC: -96.138365
Entropy (-ST): -490.975278
Local: +0.000000
--------------------------
Free energy: -299.342346
Extrapolated: -53.854708
Showing only first 2 kpts
Kpt Band Eigenvalues Occupancy
0 5 3.15111 0.00062
0 6 3.16279 0.00062
0 7 3.91360 0.00059
0 8 3.92525 0.00059
1 5 2.53647 0.00064
1 6 3.29891 0.00061
1 7 4.02580 0.00059
1 8 4.06135 0.00059
Fermi level: -9.47200
No gap
Timing: incl. excl.
-----------------------------------------------------------
Hamiltonian: 0.437 0.092 0.0% |
Atomic: 0.001 0.001 0.0% |
XC Correction: 0.000 0.000 0.0% |
Calculate atomic Hamiltonians: 0.002 0.002 0.0% |
Communicate: 0.002 0.002 0.0% |
Initialize Hamiltonian: 0.000 0.000 0.0% |
Poisson: 0.001 0.001 0.0% |
XC 3D grid: 0.339 0.339 0.0% |
LCAO initialization: 11.659 0.575 0.0% |
LCAO eigensolver: 0.007 0.002 0.0% |
Calculate projections: 0.000 0.000 0.0% |
DenseAtomicCorrection: 0.001 0.001 0.0% |
Distribute overlap matrix: 0.001 0.001 0.0% |
Orbital Layouts: 0.002 0.002 0.0% |
Potential matrix: 0.000 0.000 0.0% |
Sum over cells: 0.001 0.001 0.0% |
LCAO to grid: 11.063 11.063 0.1% |
Set positions (LCAO WFS): 0.014 0.001 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
P tci: 0.011 0.011 0.0% |
ST tci: 0.000 0.000 0.0% |
mktci: 0.002 0.002 0.0% |
PWDescriptor: 0.053 0.053 0.0% |
SCF-cycle: 9417.651 149.517 1.6% ||
CG: 6998.318 150.028 1.6% ||
Apply H: 2110.423 2104.018 22.3% |--------|
HMM T: 6.405 6.405 0.1% |
CG: orthonormalize: 366.952 187.146 2.0% ||
CG: overlap: 178.935 178.935 1.9% ||
CG: overlap2: 0.872 0.872 0.0% |
Subspace diag: 4370.915 0.214 0.0% |
calc_h_matrix: 3799.627 208.452 2.2% ||
Apply H: 3591.175 3578.552 37.9% |--------------|
HMM T: 12.623 12.623 0.1% |
diagonalize: 66.726 66.726 0.7% |
rotate_psi: 504.348 504.348 5.3% |-|
Density: 428.847 0.001 0.0% |
Atomic density matrices: 0.024 0.024 0.0% |
Mix: 0.741 0.741 0.0% |
Multipole moments: 0.004 0.004 0.0% |
Pseudo density: 428.076 428.074 4.5% |-|
Symmetrize density: 0.002 0.002 0.0% |
Hamiltonian: 1831.893 0.132 0.0% |
Atomic: 0.024 0.024 0.0% |
XC Correction: 0.000 0.000 0.0% |
Calculate atomic Hamiltonians: 0.053 0.053 0.0% |
Communicate: 0.268 0.268 0.0% |
Poisson: 0.064 0.064 0.0% |
XC 3D grid: 1831.352 1831.352 19.4% |-------|
Orthonormalize: 9.075 0.010 0.0% |
calc_s_matrix: 2.854 2.854 0.0% |
inverse-cholesky: 0.688 0.688 0.0% |
projections: 0.008 0.008 0.0% |
rotate_psi_s: 5.515 5.515 0.1% |
Set symmetry: 0.068 0.068 0.0% |
Other: 0.320 0.320 0.0% |
-----------------------------------------------------------
Total: 9430.188 100.0%
Memory usage: 326.61 MiB
Date: Sat Aug 7 20:39:39 2021