Dear Mr. Hütter,
Thanks a lot for the quick reply. I now understand the error.
Following your advice I switched from the rev-vdW-DF2 functional to PBE-D3.
Again I end up with the same error and a difference of around 70 Hartree
between the sum of atomic energies and the total energy. Removing the D3
correction does not affect the outcome (see attached inputs and log files)
in both cases the difference stays the same. I suspected that the
periodicity might be an issue, so I tried the input (with the piosson
wavelet solver) on a molecule in the gasphase but the issue remains, the
sum of atomic energies is less (well, a smaller negative number) than the
total energy.
Is there documentation for which kind of methods this is available?
Kind regards and best wishes
JaBr
Jürg Hutter schrieb am Dienstag, 10. September 2024 um 11:38:56 UTC+2:
> Hi
>
> atomic energies are not implemented with all features available. If at the
> end
> of the calculation the sum of atomic energies is not equal to the
> calculated
> total energy, CP2K will stop with the error message you see.
> In your case, the nonlocal vdW functional is the problem. Atomic energies
> for
> these types of functionals are not available.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jakob
> Brauer <jakob.br... at gmail.com>
> Sent: Tuesday, September 10, 2024 10:32 AM
> To: cp2k
> Subject: [CP2K:20679] Atomic energies
>
> Dear all,
>
> I want to run an AIMD simulation and have the forces of the atoms and the
> atomic energies printed at each MD step. To do that I am using the input
> section:
> &FORCE_EVAL
> ...
> &PROPERTIES
> &ATOMIC
> ENERGY TRUE
> &END ATOMIC
> &END PROPERTIES
> ...
> &END FORCE_EVAL
>
> The AIMD runs smoothly without the properties block I showed above. When I
> add this properties block, the calculation fails after the first SCF is
> coverged and the atomic forces are printed with "CPASSERT failed". The last
> thing that is printed after the atomic forces is:
> Potential energy (Atomic): -797.3284106239240
> Potential energy (Total) : -868.7310139775017
> Difference : 71.4026033535777
>
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ CPASSERT failed *
> * | *
> * O/| *
> * /| | *
> * / \ force_env_methods.F:430 *
>
> *******************************************************************************
>
>
> ===== Routine Calling Stack =====
>
> 2 qs_mol_dyn_low
> 1 CP2K
>
> I have attached my input, the xyzfile and the logfile. The problem seems
> to be version independent, since I have tested it with version 2023.1,
> 2023.2 and 2024.1.
>
> Any help would be greatly appreciated!
> Best wishes and kind regards
> Jakob
>
>
> --
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> >.
> To view this discussion on the web visit
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> <
> https://groups.google.com/d/msgid/cp2k/e6cebe98-dd42-49ec-b2c5-bc8874114d4fn%40googlegroups.com?utm_medium=email&utm_source=footer
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>
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DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-09-10 14:24:17.966
***** ** *** *** ** PROGRAM STARTED ON node001
** **** ****** PROGRAM STARTED BY jabr
***** ** ** ** ** PROGRAM PROCESS ID 2179303
**** ** ******* ** PROGRAM STARTED IN /scratch/jabr/calc/aimd_test/LTA
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack xsmm max_contr=
CP2K| 5 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Jun 3 09:38:08 PM CEST 2023
CP2K| Program compiled on admin.service
CP2K| Program compiled for intel-ompi-bccms
CP2K| Data directory path /backup1/build_temp/cp2k-2023.1_intel_git_tree/cp2
CP2K| Input file name LTA_AIMD_TEST_PBE-noD3.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home2/jabr/phd/BASIS_MOLOPT
GLOBAL| Potential file name /home2/jabr/phd/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name LTA_TIGHTOPT-fullopt-TZVP-high-prcs_last
GLOBAL| Method name CP2K
GLOBAL| Project name LTA_TEST_AIMD_298K_PBE_no-D3
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8362 CPU @ 2.80GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528032616 528032616 528032616 528032616
MEMORY| MemFree 519838220 519838220 519838220 519838220
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 3777632 3777632 3777632 3777632
MEMORY| Slab 548276 548276 548276 548276
MEMORY| SReclaimable 108692 108692 108692 108692
MEMORY| MemLikelyFree 523724544 523724544 523724544 523724544
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 1692.344142
CELL_TOP| Vector a [angstrom 11.917 0.000 0.000 |a| = 11.916889
CELL_TOP| Vector b [angstrom 0.000 11.917 0.000 |b| = 11.916889
CELL_TOP| Vector c [angstrom 0.000 0.000 11.917 |c| = 11.916889
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
CELL| Volume [angstrom^3]: 1692.344142
CELL| Vector a [angstrom]: 11.917 0.000 0.000 |a| = 11.916889
CELL| Vector b [angstrom]: 0.000 11.917 0.000 |b| = 11.916889
CELL| Vector c [angstrom]: 0.000 0.000 11.917 |c| = 11.916889
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 1692.344142
CELL_REF| Vector a [angstrom 11.917 0.000 0.000 |a| = 11.916889
CELL_REF| Vector b [angstrom 0.000 11.917 0.000 |b| = 11.916889
CELL_REF| Vector c [angstrom 0.000 0.000 11.917 |c| = 11.916889
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 48
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 3 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 3 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 4 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 4 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 5 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 5 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
2. Atomic kind: Si Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 72
- Shell sets: 72
- Shells: 360
- Primitive Cartesian functions: 480
- Cartesian basis functions: 1008
- Spherical basis functions: 936
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 -0.000000 2.486568 5.958445 6.0000 15.9994
2 1 O 8 0.000000 9.430322 5.958445 6.0000 15.9994
3 1 O 8 5.958445 0.000000 2.486568 6.0000 15.9994
4 1 O 8 5.958445 -0.000000 9.430322 6.0000 15.9994
5 1 O 8 2.486568 5.958445 -0.000000 6.0000 15.9994
6 1 O 8 9.430322 5.958445 0.000000 6.0000 15.9994
7 1 O 8 2.486568 -0.000000 5.958445 6.0000 15.9994
8 1 O 8 9.430322 0.000000 5.958445 6.0000 15.9994
9 1 O 8 0.000000 5.958445 9.430322 6.0000 15.9994
10 1 O 8 -0.000000 5.958445 2.486568 6.0000 15.9994
11 1 O 8 5.958445 2.486568 0.000000 6.0000 15.9994
12 1 O 8 5.958445 9.430322 -0.000000 6.0000 15.9994
13 1 O 8 1.330815 1.330815 3.969445 6.0000 15.9994
14 1 O 8 10.586074 10.586074 3.969445 6.0000 15.9994
15 1 O 8 10.586074 1.330815 7.947444 6.0000 15.9994
16 1 O 8 1.330815 10.586074 7.947444 6.0000 15.9994
17 1 O 8 3.969445 1.330815 1.330815 6.0000 15.9994
18 1 O 8 3.969445 10.586074 10.586074 6.0000 15.9994
19 1 O 8 7.947444 10.586074 1.330816 6.0000 15.9994
20 1 O 8 7.947444 1.330816 10.586074 6.0000 15.9994
21 1 O 8 1.330815 3.969445 1.330815 6.0000 15.9994
22 1 O 8 10.586074 3.969445 10.586074 6.0000 15.9994
23 1 O 8 1.330815 7.947444 10.586074 6.0000 15.9994
24 1 O 8 10.586074 7.947444 1.330815 6.0000 15.9994
25 1 O 8 1.330815 1.330815 7.947444 6.0000 15.9994
26 1 O 8 10.586074 10.586074 7.947444 6.0000 15.9994
27 1 O 8 1.330815 10.586074 3.969445 6.0000 15.9994
28 1 O 8 10.586074 1.330815 3.969445 6.0000 15.9994
29 1 O 8 1.330815 3.969445 10.586074 6.0000 15.9994
30 1 O 8 10.586074 3.969445 1.330815 6.0000 15.9994
31 1 O 8 10.586074 7.947444 10.586074 6.0000 15.9994
32 1 O 8 1.330815 7.947444 1.330815 6.0000 15.9994
33 1 O 8 3.969445 1.330816 10.586074 6.0000 15.9994
34 1 O 8 3.969445 10.586074 1.330816 6.0000 15.9994
35 1 O 8 7.947444 1.330815 1.330815 6.0000 15.9994
36 1 O 8 7.947444 10.586074 10.586074 6.0000 15.9994
37 1 O 8 -0.000000 3.586111 3.586111 6.0000 15.9994
38 1 O 8 -0.000000 8.330778 3.586111 6.0000 15.9994
39 1 O 8 -0.000000 3.586111 8.330778 6.0000 15.9994
40 1 O 8 0.000000 8.330778 8.330778 6.0000 15.9994
41 1 O 8 3.586111 0.000000 3.586111 6.0000 15.9994
42 1 O 8 3.586111 -0.000000 8.330778 6.0000 15.9994
43 1 O 8 8.330778 0.000000 3.586111 6.0000 15.9994
44 1 O 8 8.330778 -0.000000 8.330778 6.0000 15.9994
45 1 O 8 3.586111 3.586111 0.000000 6.0000 15.9994
46 1 O 8 8.330778 3.586111 0.000000 6.0000 15.9994
47 1 O 8 3.586111 8.330778 -0.000000 6.0000 15.9994
48 1 O 8 8.330778 8.330778 -0.000000 6.0000 15.9994
49 2 Si 14 0.000000 2.177618 4.370180 4.0000 28.0855
50 2 Si 14 -0.000000 9.739271 4.370180 4.0000 28.0855
51 2 Si 14 0.000000 2.177618 7.546709 4.0000 28.0855
52 2 Si 14 -0.000000 9.739271 7.546709 4.0000 28.0855
53 2 Si 14 4.370180 -0.000000 2.177618 4.0000 28.0855
54 2 Si 14 4.370180 0.000000 9.739271 4.0000 28.0855
55 2 Si 14 7.546709 -0.000000 2.177618 4.0000 28.0855
56 2 Si 14 7.546709 0.000000 9.739271 4.0000 28.0855
57 2 Si 14 2.177618 4.370180 0.000000 4.0000 28.0855
58 2 Si 14 9.739271 4.370180 -0.000000 4.0000 28.0855
59 2 Si 14 2.177618 7.546709 0.000000 4.0000 28.0855
60 2 Si 14 9.739271 7.546709 -0.000000 4.0000 28.0855
61 2 Si 14 2.177618 0.000000 7.546709 4.0000 28.0855
62 2 Si 14 9.739271 -0.000000 7.546709 4.0000 28.0855
63 2 Si 14 2.177618 0.000000 4.370180 4.0000 28.0855
64 2 Si 14 9.739271 0.000000 4.370180 4.0000 28.0855
65 2 Si 14 -0.000000 4.370180 9.739271 4.0000 28.0855
66 2 Si 14 0.000000 4.370180 2.177618 4.0000 28.0855
67 2 Si 14 -0.000000 7.546709 9.739271 4.0000 28.0855
68 2 Si 14 0.000000 7.546709 2.177618 4.0000 28.0855
69 2 Si 14 4.370180 2.177618 -0.000000 4.0000 28.0855
70 2 Si 14 4.370180 9.739271 0.000000 4.0000 28.0855
71 2 Si 14 7.546709 2.177618 -0.000000 4.0000 28.0855
72 2 Si 14 7.546709 9.739271 0.000000 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 25
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-07
max_scf 4
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.1958E-02 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 364500.0 364500 364500
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 364500.0 388800 356400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.9066E-02 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78732.0 78840 78624
PW_GRID| G-Rays 729.0 730 728
PW_GRID| Real Space Points 78732.0 81648 69984
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.5287E-01 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.2448 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2916.0 2952 2880
PW_GRID| G-Rays 81.0 82 80
PW_GRID| Real Space Points 2916.0 3888 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 29
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 29
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 103.0 103 103
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 103.0 103 103
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 75.0 75 75
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 75.0 75 75
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 50
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 298.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 5 LTA_TEST_AIMD_298K_PBE_no-D3-pos-1.xyz
MD_PAR| Velocities 1 LTA_TEST_AIMD_298K_PBE_no-D3-vel-1.xyz
MD_PAR| Energies 1 LTA_TEST_AIMD_298K_PBE_no-D3-1.ener
MD_PAR| Dump 1 LTA_TEST_AIMD_298K_PBE_no-D3-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 2.49793715700E+08 2.49793719389E+08 3.09598008873E+08
ROT| x 0.816488691964 0.003586330051 0.577350287202
ROT| y -0.411350218231 0.705306794775 0.577350260419
ROT| z -0.405138511940 -0.708893125570 0.577350259948
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 72
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 213
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [fs] 50.000000
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial potential energy 0.000000000000E+00
THERMOSTAT| Initial kinetic energy 0.471855486150E-03
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 298.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000
Number of electrons: 384
Number of occupied orbitals: 192
Number of molecular orbitals: 192
Number of orbital functions: 936
Number of independent orbital functions: 936
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.708315 -15.576645311500
2 0.608879 -15.587933561584
3 0.102828E-01 -15.656849565404
4 0.113889E-02 -15.656866888140
5 0.434197E-03 -15.656867072159
6 0.263771E-03 -15.656867091904
7 0.478536E-06 -15.656867103452
Energy components [Hartree] Total Energy :: -15.656867103452
Band Energy :: -3.000198112285
Kinetic Energy :: 11.759971203220
Potential Energy :: -27.416838306672
Virial (-V/T) :: 2.331369510426
Core Energy :: -26.140716385623
XC Energy :: -3.154051012914
Coulomb Energy :: 13.637900295084
Total Pseudopotential Energy :: -37.935781716540
Local Pseudopotential Energy :: -39.218907440693
Nonlocal Pseudopotential Energy :: 1.283125724153
Confinement :: 0.350941276976
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864471 -23.523463
1 1 4.000 -0.317814 -8.648154
Total Electron Density at R=0: 0.000068
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
384 384.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 0.02192298 -835.9676496420 -8.36E+02
2 OT DIIS 0.15E+00 1.5 0.01440306 -845.7615384760 -9.79E+00
3 OT DIIS 0.15E+00 1.5 0.01097787 -851.4493905395 -5.69E+00
4 OT DIIS 0.15E+00 1.3 0.00782354 -856.6957751534 -5.25E+00
5 OT DIIS 0.15E+00 1.3 0.00620999 -859.6901411633 -2.99E+00
6 OT DIIS 0.15E+00 1.3 0.00483047 -862.2774170311 -2.59E+00
7 OT DIIS 0.15E+00 1.3 0.00370386 -864.1587357153 -1.88E+00
8 OT DIIS 0.15E+00 1.3 0.00295697 -865.2927471718 -1.13E+00
9 OT DIIS 0.15E+00 1.3 0.00232142 -866.1057634768 -8.13E-01
10 OT DIIS 0.15E+00 1.3 0.00194512 -866.5881105963 -4.82E-01
11 OT DIIS 0.15E+00 1.3 0.00163087 -866.8958556452 -3.08E-01
12 OT DIIS 0.15E+00 1.3 0.00147032 -867.1355810532 -2.40E-01
13 OT DIIS 0.15E+00 1.3 0.00131436 -867.3071415469 -1.72E-01
14 OT DIIS 0.15E+00 1.3 0.00111588 -867.4988984875 -1.92E-01
15 OT DIIS 0.15E+00 1.3 0.00092769 -867.6410735578 -1.42E-01
16 OT DIIS 0.15E+00 1.3 0.00073126 -867.7514326426 -1.10E-01
17 OT DIIS 0.15E+00 1.3 0.00055675 -867.8229878189 -7.16E-02
18 OT DIIS 0.15E+00 1.3 0.00042904 -867.8669381823 -4.40E-02
19 OT DIIS 0.15E+00 1.3 0.00036427 -867.8812583851 -1.43E-02
20 OT DIIS 0.15E+00 1.3 0.00025765 -867.8971765477 -1.59E-02
21 OT DIIS 0.15E+00 1.3 0.00024707 -867.9031206186 -5.94E-03
22 OT DIIS 0.15E+00 1.3 0.00017985 -867.9083700865 -5.25E-03
23 OT DIIS 0.15E+00 1.3 0.00014061 -867.9123162762 -3.95E-03
24 OT DIIS 0.15E+00 1.3 0.00012066 -867.9146327293 -2.32E-03
25 OT DIIS 0.15E+00 1.3 0.00010216 -867.9165152328 -1.88E-03
Leaving inner SCF loop after reaching 25 steps.
Electronic density on regular grids: -383.9999999999 0.0000000001
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.56674254606810
Hartree energy: 938.47861264254868
Exchange-correlation energy: -202.51211323475331
Total energy: -867.91651523284156
outer SCF iter = 1 RMS gradient = 0.10E-03 energy = -867.9165152328
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.6 0.00036531 -867.9180599923 -1.54E-03
2 OT DIIS 0.15E+00 1.3 0.00024916 -867.9209762576 -2.92E-03
3 OT DIIS 0.15E+00 1.3 0.00017623 -867.9233209582 -2.34E-03
4 OT DIIS 0.15E+00 1.3 0.00012013 -867.9250168305 -1.70E-03
5 OT DIIS 0.15E+00 1.3 0.00006593 -867.9261519982 -1.14E-03
6 OT DIIS 0.15E+00 1.3 0.00004395 -867.9264301739 -2.78E-04
7 OT DIIS 0.15E+00 1.3 0.00002514 -867.9265695888 -1.39E-04
8 OT DIIS 0.15E+00 1.3 0.00001538 -867.9266125680 -4.30E-05
9 OT DIIS 0.15E+00 1.3 0.00001037 -867.9266264852 -1.39E-05
10 OT DIIS 0.15E+00 1.3 0.00000685 -867.9266333064 -6.82E-06
11 OT DIIS 0.15E+00 1.3 0.00000439 -867.9266365890 -3.28E-06
12 OT DIIS 0.15E+00 1.3 0.00000290 -867.9266378832 -1.29E-06
13 OT DIIS 0.15E+00 1.3 0.00000190 -867.9266384447 -5.62E-07
14 OT DIIS 0.15E+00 1.3 0.00000125 -867.9266386792 -2.34E-07
15 OT DIIS 0.15E+00 1.3 0.00000087 -867.9266387686 -8.94E-08
16 OT DIIS 0.15E+00 1.3 0.00000061 -867.9266388118 -4.32E-08
17 OT DIIS 0.15E+00 1.3 0.00000043 -867.9266388333 -2.15E-08
18 OT DIIS 0.15E+00 1.3 0.00000031 -867.9266388438 -1.05E-08
19 OT DIIS 0.15E+00 1.3 0.00000023 -867.9266388493 -5.53E-09
20 OT DIIS 0.15E+00 1.3 0.00000016 -867.9266388521 -2.79E-09
21 OT DIIS 0.15E+00 1.3 0.00000012 -867.9266388536 -1.48E-09
22 OT DIIS 0.15E+00 1.3 0.00000009 -867.9266388544 -8.45E-10
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -384.0000000012 -0.0000000012
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.56366752541271
Hartree energy: 938.47387721428777
Exchange-correlation energy: -202.51442640743227
Total energy: -867.92663885443676
outer SCF iter = 2 RMS gradient = 0.88E-07 energy = -867.9266388544
outer SCF loop converged in 2 iterations or 47 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.591973 -0.591973
2 O 1 6.591973 -0.591973
3 O 1 6.591973 -0.591973
4 O 1 6.591973 -0.591973
5 O 1 6.591973 -0.591973
6 O 1 6.591973 -0.591973
7 O 1 6.591973 -0.591973
8 O 1 6.591973 -0.591973
9 O 1 6.591973 -0.591973
10 O 1 6.591973 -0.591973
11 O 1 6.591973 -0.591973
12 O 1 6.591973 -0.591973
13 O 1 6.599955 -0.599955
14 O 1 6.599955 -0.599955
15 O 1 6.599955 -0.599955
16 O 1 6.599955 -0.599955
17 O 1 6.599955 -0.599955
18 O 1 6.599955 -0.599955
19 O 1 6.599955 -0.599955
20 O 1 6.599955 -0.599955
21 O 1 6.599955 -0.599955
22 O 1 6.599955 -0.599955
23 O 1 6.599955 -0.599955
24 O 1 6.599955 -0.599955
25 O 1 6.599955 -0.599955
26 O 1 6.599955 -0.599955
27 O 1 6.599955 -0.599955
28 O 1 6.599955 -0.599955
29 O 1 6.599955 -0.599955
30 O 1 6.599955 -0.599955
31 O 1 6.599955 -0.599955
32 O 1 6.599955 -0.599955
33 O 1 6.599955 -0.599955
34 O 1 6.599955 -0.599955
35 O 1 6.599955 -0.599955
36 O 1 6.599955 -0.599955
37 O 1 6.607968 -0.607968
38 O 1 6.607968 -0.607968
39 O 1 6.607968 -0.607968
40 O 1 6.607968 -0.607968
41 O 1 6.607968 -0.607968
42 O 1 6.607968 -0.607968
43 O 1 6.607968 -0.607968
44 O 1 6.607968 -0.607968
45 O 1 6.607968 -0.607968
46 O 1 6.607968 -0.607968
47 O 1 6.607968 -0.607968
48 O 1 6.607968 -0.607968
49 Si 2 2.800075 1.199925
50 Si 2 2.800075 1.199925
51 Si 2 2.800075 1.199925
52 Si 2 2.800075 1.199925
53 Si 2 2.800075 1.199925
54 Si 2 2.800075 1.199925
55 Si 2 2.800075 1.199925
56 Si 2 2.800075 1.199925
57 Si 2 2.800075 1.199925
58 Si 2 2.800075 1.199925
59 Si 2 2.800075 1.199925
60 Si 2 2.800075 1.199925
61 Si 2 2.800075 1.199925
62 Si 2 2.800075 1.199925
63 Si 2 2.800075 1.199925
64 Si 2 2.800075 1.199925
65 Si 2 2.800074 1.199926
66 Si 2 2.800075 1.199925
67 Si 2 2.800075 1.199925
68 Si 2 2.800075 1.199925
69 Si 2 2.800075 1.199925
70 Si 2 2.800075 1.199925
71 Si 2 2.800075 1.199925
72 Si 2 2.800075 1.199925
# Total charge 384.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 6.390 -0.390
2 O 1 6.000 6.390 -0.390
3 O 1 6.000 6.390 -0.390
4 O 1 6.000 6.390 -0.390
5 O 1 6.000 6.390 -0.390
6 O 1 6.000 6.390 -0.390
7 O 1 6.000 6.390 -0.390
8 O 1 6.000 6.390 -0.390
9 O 1 6.000 6.390 -0.390
10 O 1 6.000 6.390 -0.390
11 O 1 6.000 6.390 -0.390
12 O 1 6.000 6.390 -0.390
13 O 1 6.000 6.396 -0.396
14 O 1 6.000 6.396 -0.396
15 O 1 6.000 6.396 -0.396
16 O 1 6.000 6.396 -0.396
17 O 1 6.000 6.396 -0.396
18 O 1 6.000 6.396 -0.396
19 O 1 6.000 6.396 -0.396
20 O 1 6.000 6.396 -0.396
21 O 1 6.000 6.396 -0.396
22 O 1 6.000 6.396 -0.396
23 O 1 6.000 6.396 -0.396
24 O 1 6.000 6.396 -0.396
25 O 1 6.000 6.396 -0.396
26 O 1 6.000 6.396 -0.396
27 O 1 6.000 6.396 -0.396
28 O 1 6.000 6.396 -0.396
29 O 1 6.000 6.396 -0.396
30 O 1 6.000 6.396 -0.396
31 O 1 6.000 6.396 -0.396
32 O 1 6.000 6.396 -0.396
33 O 1 6.000 6.396 -0.396
34 O 1 6.000 6.396 -0.396
35 O 1 6.000 6.396 -0.396
36 O 1 6.000 6.396 -0.396
37 O 1 6.000 6.372 -0.372
38 O 1 6.000 6.372 -0.372
39 O 1 6.000 6.372 -0.372
40 O 1 6.000 6.372 -0.372
41 O 1 6.000 6.372 -0.372
42 O 1 6.000 6.372 -0.372
43 O 1 6.000 6.372 -0.372
44 O 1 6.000 6.372 -0.372
45 O 1 6.000 6.372 -0.372
46 O 1 6.000 6.372 -0.372
47 O 1 6.000 6.372 -0.372
48 O 1 6.000 6.372 -0.372
49 Si 2 4.000 3.223 0.777
50 Si 2 4.000 3.223 0.777
51 Si 2 4.000 3.223 0.777
52 Si 2 4.000 3.223 0.777
53 Si 2 4.000 3.223 0.777
54 Si 2 4.000 3.223 0.777
55 Si 2 4.000 3.223 0.777
56 Si 2 4.000 3.223 0.777
57 Si 2 4.000 3.223 0.777
58 Si 2 4.000 3.223 0.777
59 Si 2 4.000 3.223 0.777
60 Si 2 4.000 3.223 0.777
61 Si 2 4.000 3.223 0.777
62 Si 2 4.000 3.223 0.777
63 Si 2 4.000 3.223 0.777
64 Si 2 4.000 3.223 0.777
65 Si 2 4.000 3.223 0.777
66 Si 2 4.000 3.223 0.777
67 Si 2 4.000 3.223 0.777
68 Si 2 4.000 3.223 0.777
69 Si 2 4.000 3.223 0.777
70 Si 2 4.000 3.223 0.777
71 Si 2 4.000 3.223 0.777
72 Si 2 4.000 3.223 0.777
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -867.926638854888438
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 O 0.00000069 0.34650737 -0.00000013
2 1 O -0.00000069 -0.34650776 -0.00000007
3 1 O -0.00000009 -0.00000017 0.34650773
4 1 O 0.00000023 0.00000008 -0.34650713
5 1 O 0.34650419 -0.00000094 -0.00000471
6 1 O -0.34650819 -0.00000022 -0.00000145
7 1 O 0.34650839 -0.00000151 -0.00000017
8 1 O -0.34650759 -0.00000008 0.00000045
9 1 O 0.00000181 0.00000086 -0.34650623
10 1 O 0.00000020 -0.00000033 0.34650626
11 1 O -0.00000032 0.34650709 0.00000038
12 1 O -0.00000012 -0.34650719 -0.00000137
13 1 O 0.25661879 0.25661811 -0.41826952
14 1 O -0.25661946 -0.25661948 -0.41826894
15 1 O -0.25661828 0.25661872 0.41827053
16 1 O 0.25661652 -0.25661727 0.41827037
17 1 O -0.41827025 0.25662012 0.25661935
18 1 O -0.41827091 -0.25661749 -0.25661779
19 1 O 0.41827077 -0.25661903 0.25661970
20 1 O 0.41827133 0.25662014 -0.25661906
21 1 O 0.25661669 -0.41826974 0.25661667
22 1 O -0.25661860 -0.41827082 -0.25661807
23 1 O 0.25661664 0.41827472 -0.25661595
24 1 O -0.25661688 0.41827056 0.25661745
25 1 O 0.25661832 0.25661891 0.41827110
26 1 O -0.25661834 -0.25661842 0.41827246
27 1 O 0.25661868 -0.25661879 -0.41827043
28 1 O -0.25661805 0.25661783 -0.41827099
29 1 O 0.25662095 -0.41827474 -0.25662062
30 1 O -0.25661923 -0.41826903 0.25662012
31 1 O -0.25662039 0.41826935 -0.25661994
32 1 O 0.25662189 0.41826703 0.25662227
33 1 O -0.41827050 0.25661773 -0.25661922
34 1 O -0.41827093 -0.25661896 0.25661824
35 1 O 0.41826933 0.25661841 0.25661774
36 1 O 0.41827101 -0.25661757 -0.25661733
37 1 O 0.00000027 0.35190697 0.35190673
38 1 O -0.00000066 -0.35190706 0.35190641
39 1 O -0.00000036 0.35190782 -0.35190721
40 1 O -0.00000015 -0.35190669 -0.35190645
41 1 O 0.35190646 0.00000014 0.35190629
42 1 O 0.35190683 -0.00000024 -0.35190629
43 1 O -0.35190626 0.00000046 0.35190672
44 1 O -0.35190751 -0.00000009 -0.35190698
45 1 O 0.35190717 0.35190796 0.00000104
46 1 O -0.35190759 0.35190720 0.00000178
47 1 O 0.35190724 -0.35190751 0.00000029
48 1 O -0.35190686 -0.35190668 0.00000087
49 2 Si 0.00000010 -0.02125385 0.00236926
50 2 Si 0.00000007 0.02125390 0.00236932
51 2 Si 0.00000014 -0.02125392 -0.00236949
52 2 Si 0.00000031 0.02125379 -0.00236953
53 2 Si 0.00236948 0.00000002 -0.02125378
54 2 Si 0.00236959 0.00000004 0.02125384
55 2 Si -0.00236948 0.00000011 -0.02125398
56 2 Si -0.00236951 -0.00000019 0.02125384
57 2 Si -0.02125367 0.00236996 0.00000060
58 2 Si 0.02125398 0.00236936 -0.00000024
59 2 Si -0.02125385 -0.00236959 -0.00000012
60 2 Si 0.02125401 -0.00236936 0.00000045
61 2 Si -0.02125374 -0.00000004 -0.00236943
62 2 Si 0.02125340 -0.00000008 -0.00236965
63 2 Si -0.02125399 0.00000040 0.00236930
64 2 Si 0.02125374 0.00000018 0.00236935
65 2 Si -0.00000045 0.00236948 0.02125369
66 2 Si 0.00000030 0.00236919 -0.02125393
67 2 Si 0.00000016 -0.00236974 0.02125389
68 2 Si -0.00000017 -0.00236921 -0.02125376
69 2 Si 0.00236951 -0.02125407 -0.00000014
70 2 Si 0.00236956 0.02125374 0.00000011
71 2 Si -0.00236946 -0.02125401 0.00000002
72 2 Si -0.00236935 0.02125368 -0.00000015
SUM OF ATOMIC FORCES -0.00000314 -0.00000041 0.00000439 0.00000541
Atom Potential energy
1 -14.8095515836
2 -14.8095515469
3 -14.8095515373
4 -14.8095515777
5 -14.8095514715
6 -14.8095515690
7 -14.8095515141
8 -14.8095515832
9 -14.8095515196
10 -14.8095515043
11 -14.8095515886
12 -14.8095516167
13 -14.8049542296
14 -14.8049542476
15 -14.8049542465
16 -14.8049542530
17 -14.8049542627
18 -14.8049542230
19 -14.8049541973
20 -14.8049542060
21 -14.8049541474
22 -14.8049542102
23 -14.8049541414
24 -14.8049542263
25 -14.8049542872
26 -14.8049542245
27 -14.8049541658
28 -14.8049542569
29 -14.8049543084
30 -14.8049542004
31 -14.8049542377
32 -14.8049543056
33 -14.8049542532
34 -14.8049541861
35 -14.8049541490
36 -14.8049542447
37 -14.8042925046
38 -14.8042925451
39 -14.8042924855
40 -14.8042925379
41 -14.8042925188
42 -14.8042925111
43 -14.8042925592
44 -14.8042925464
45 -14.8042924917
46 -14.8042926103
47 -14.8042924326
48 -14.8042925641
49 -3.5967415784
50 -3.5967415322
51 -3.5967414679
52 -3.5967414354
53 -3.5967415558
54 -3.5967415778
55 -3.5967416009
56 -3.5967415485
57 -3.5967416545
58 -3.5967415318
59 -3.5967416763
60 -3.5967415429
61 -3.5967415414
62 -3.5967414600
63 -3.5967415960
64 -3.5967414860
65 -3.5967415063
66 -3.5967415615
67 -3.5967415149
68 -3.5967415521
69 -3.5967416251
70 -3.5967415637
71 -3.5967415793
72 -3.5967415581
Potential energy (Atomic): -797.0068275772890
Potential energy (Total) : -867.9266388548884
Difference : 70.9198112775995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ force_env_methods.F:430 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K
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DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2024-09-10 13:10:15.308
***** ** *** *** ** PROGRAM STARTED ON node001
** **** ****** PROGRAM STARTED BY jabr
***** ** ** ** ** PROGRAM PROCESS ID 2177417
**** ** ******* ** PROGRAM STARTED IN /scratch/jabr/calc/aimd_test/LTA
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack xsmm max_contr=
CP2K| 5 spglib mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Sat Jun 3 09:38:08 PM CEST 2023
CP2K| Program compiled on admin.service
CP2K| Program compiled for intel-ompi-bccms
CP2K| Data directory path /backup1/build_temp/cp2k-2023.1_intel_git_tree/cp2
CP2K| Input file name LTA_AIMD_TEST_PBE-D3.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home2/jabr/phd/BASIS_MOLOPT
GLOBAL| Potential file name /home2/jabr/phd/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name LTA_TIGHTOPT-fullopt-TZVP-high-prcs_last
GLOBAL| Method name CP2K
GLOBAL| Project name LTA_TEST_AIMD_298K_PBE
GLOBAL| Run type MD
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8362 CPU @ 2.80GHz
GLOBAL| CPUID 1003
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 528032616 528032616 528032616 528032616
MEMORY| MemFree 519862672 519862000 519862672 519862630
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 3769132 3769132 3769132 3769132
MEMORY| Slab 549564 549564 549564 549564
MEMORY| SReclaimable 108740 108740 108740 108740
MEMORY| MemLikelyFree 523740544 523739872 523740544 523740502
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 1692.344142
CELL_TOP| Vector a [angstrom 11.917 0.000 0.000 |a| = 11.916889
CELL_TOP| Vector b [angstrom 0.000 11.917 0.000 |b| = 11.916889
CELL_TOP| Vector c [angstrom 0.000 0.000 11.917 |c| = 11.916889
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
CELL| Volume [angstrom^3]: 1692.344142
CELL| Vector a [angstrom]: 11.917 0.000 0.000 |a| = 11.916889
CELL| Vector b [angstrom]: 0.000 11.917 0.000 |b| = 11.916889
CELL| Vector c [angstrom]: 0.000 0.000 11.917 |c| = 11.916889
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 1692.344142
CELL_REF| Vector a [angstrom 11.917 0.000 0.000 |a| = 11.916889
CELL_REF| Vector b [angstrom 0.000 11.917 0.000 |b| = 11.916889
CELL_REF| Vector c [angstrom 0.000 0.000 11.917 |c| = 11.916889
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2022) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 47.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 48
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 12.015955 -0.284499
5.108150 -0.322498
2.048398 0.148191
0.832382 0.295475
0.352316 0.150829
0.142977 0.015788
0.046761 -0.000019
1 2 3s 12.015955 0.725622
5.108150 0.644384
2.048398 -0.157350
0.832382 -0.853528
0.352316 0.146068
0.142977 0.153978
0.046761 0.000658
1 3 3px 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 3 3py 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 3 3pz 12.015955 1.192141
5.108150 1.354170
2.048398 0.897267
0.832382 0.408839
0.352316 0.116648
0.142977 0.022184
0.046761 0.000308
1 4 4px 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 4 4py 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 4 4pz 12.015955 -1.062381
5.108150 -1.285791
2.048398 -0.727000
0.832382 -0.522764
0.352316 0.182681
0.142977 0.087560
0.046761 0.000981
1 5 4dx2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 5 4dxy 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dxz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dy2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
1 5 4dyz 12.015955 1.950212
5.108150 2.009990
2.048398 1.730899
0.832382 1.310009
0.352316 0.084185
0.142977 0.017974
0.046761 -0.000046
1 5 4dz2 12.015955 1.125955
5.108150 1.160468
2.048398 0.999335
0.832382 0.756334
0.352316 0.048604
0.142977 0.010378
0.046761 -0.000027
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.360253
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.244554 -16.667215 2.487311
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.220956 18.337458
1 0.211332
2. Atomic kind: Si Number of atoms: 24
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.693604 0.024874
1.359614 -0.275696
0.513245 -0.107109
0.326563 0.242920
0.139987 0.078788
0.068212 0.012566
1 2 3s 2.693604 -0.365153
1.359614 1.445800
0.513245 -0.396413
0.326563 -0.233685
0.139987 -0.009926
0.068212 0.115465
1 3 3px 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3py 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 3 3pz 2.693604 -0.025573
1.359614 -0.110996
0.513245 0.067431
0.326563 0.133541
0.139987 0.051922
0.068212 0.011141
1 4 4px 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4py 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 4 4pz 2.693604 0.153167
1.359614 0.150607
0.513245 -0.216602
0.326563 -0.118497
0.139987 0.049149
0.068212 0.041746
1 5 4dx2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dxy 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dxz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dy2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
1 5 4dyz 2.693604 0.624051
1.359614 0.578265
0.513245 0.404251
0.326563 0.099919
0.139987 0.022614
0.068212 0.003177
1 5 4dz2 2.693604 0.360296
1.359614 0.333861
0.513245 0.233394
0.326563 0.057688
0.139987 0.013056
0.068212 0.001834
Atomic covalent radius [Angstrom]: 1.110
Atomic van der Waals radius [Angstrom]: 2.100
GTH Potential information for GTH-PBE-q4
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.440000 -6.269288
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.435634 8.951742 -2.706271
-2.706271 3.493781
1 0.497942 2.431277
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 72
- Shell sets: 72
- Shells: 360
- Primitive Cartesian functions: 480
- Cartesian basis functions: 1008
- Spherical basis functions: 936
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 -0.000000 2.486568 5.958445 6.0000 15.9994
2 1 O 8 0.000000 9.430322 5.958445 6.0000 15.9994
3 1 O 8 5.958445 0.000000 2.486568 6.0000 15.9994
4 1 O 8 5.958445 -0.000000 9.430322 6.0000 15.9994
5 1 O 8 2.486568 5.958445 -0.000000 6.0000 15.9994
6 1 O 8 9.430322 5.958445 0.000000 6.0000 15.9994
7 1 O 8 2.486568 -0.000000 5.958445 6.0000 15.9994
8 1 O 8 9.430322 0.000000 5.958445 6.0000 15.9994
9 1 O 8 0.000000 5.958445 9.430322 6.0000 15.9994
10 1 O 8 -0.000000 5.958445 2.486568 6.0000 15.9994
11 1 O 8 5.958445 2.486568 0.000000 6.0000 15.9994
12 1 O 8 5.958445 9.430322 -0.000000 6.0000 15.9994
13 1 O 8 1.330815 1.330815 3.969445 6.0000 15.9994
14 1 O 8 10.586074 10.586074 3.969445 6.0000 15.9994
15 1 O 8 10.586074 1.330815 7.947444 6.0000 15.9994
16 1 O 8 1.330815 10.586074 7.947444 6.0000 15.9994
17 1 O 8 3.969445 1.330815 1.330815 6.0000 15.9994
18 1 O 8 3.969445 10.586074 10.586074 6.0000 15.9994
19 1 O 8 7.947444 10.586074 1.330816 6.0000 15.9994
20 1 O 8 7.947444 1.330816 10.586074 6.0000 15.9994
21 1 O 8 1.330815 3.969445 1.330815 6.0000 15.9994
22 1 O 8 10.586074 3.969445 10.586074 6.0000 15.9994
23 1 O 8 1.330815 7.947444 10.586074 6.0000 15.9994
24 1 O 8 10.586074 7.947444 1.330815 6.0000 15.9994
25 1 O 8 1.330815 1.330815 7.947444 6.0000 15.9994
26 1 O 8 10.586074 10.586074 7.947444 6.0000 15.9994
27 1 O 8 1.330815 10.586074 3.969445 6.0000 15.9994
28 1 O 8 10.586074 1.330815 3.969445 6.0000 15.9994
29 1 O 8 1.330815 3.969445 10.586074 6.0000 15.9994
30 1 O 8 10.586074 3.969445 1.330815 6.0000 15.9994
31 1 O 8 10.586074 7.947444 10.586074 6.0000 15.9994
32 1 O 8 1.330815 7.947444 1.330815 6.0000 15.9994
33 1 O 8 3.969445 1.330816 10.586074 6.0000 15.9994
34 1 O 8 3.969445 10.586074 1.330816 6.0000 15.9994
35 1 O 8 7.947444 1.330815 1.330815 6.0000 15.9994
36 1 O 8 7.947444 10.586074 10.586074 6.0000 15.9994
37 1 O 8 -0.000000 3.586111 3.586111 6.0000 15.9994
38 1 O 8 -0.000000 8.330778 3.586111 6.0000 15.9994
39 1 O 8 -0.000000 3.586111 8.330778 6.0000 15.9994
40 1 O 8 0.000000 8.330778 8.330778 6.0000 15.9994
41 1 O 8 3.586111 0.000000 3.586111 6.0000 15.9994
42 1 O 8 3.586111 -0.000000 8.330778 6.0000 15.9994
43 1 O 8 8.330778 0.000000 3.586111 6.0000 15.9994
44 1 O 8 8.330778 -0.000000 8.330778 6.0000 15.9994
45 1 O 8 3.586111 3.586111 0.000000 6.0000 15.9994
46 1 O 8 8.330778 3.586111 0.000000 6.0000 15.9994
47 1 O 8 3.586111 8.330778 -0.000000 6.0000 15.9994
48 1 O 8 8.330778 8.330778 -0.000000 6.0000 15.9994
49 2 Si 14 0.000000 2.177618 4.370180 4.0000 28.0855
50 2 Si 14 -0.000000 9.739271 4.370180 4.0000 28.0855
51 2 Si 14 0.000000 2.177618 7.546709 4.0000 28.0855
52 2 Si 14 -0.000000 9.739271 7.546709 4.0000 28.0855
53 2 Si 14 4.370180 -0.000000 2.177618 4.0000 28.0855
54 2 Si 14 4.370180 0.000000 9.739271 4.0000 28.0855
55 2 Si 14 7.546709 -0.000000 2.177618 4.0000 28.0855
56 2 Si 14 7.546709 0.000000 9.739271 4.0000 28.0855
57 2 Si 14 2.177618 4.370180 0.000000 4.0000 28.0855
58 2 Si 14 9.739271 4.370180 -0.000000 4.0000 28.0855
59 2 Si 14 2.177618 7.546709 0.000000 4.0000 28.0855
60 2 Si 14 9.739271 7.546709 -0.000000 4.0000 28.0855
61 2 Si 14 2.177618 0.000000 7.546709 4.0000 28.0855
62 2 Si 14 9.739271 -0.000000 7.546709 4.0000 28.0855
63 2 Si 14 2.177618 0.000000 4.370180 4.0000 28.0855
64 2 Si 14 9.739271 0.000000 4.370180 4.0000 28.0855
65 2 Si 14 -0.000000 4.370180 9.739271 4.0000 28.0855
66 2 Si 14 0.000000 4.370180 2.177618 4.0000 28.0855
67 2 Si 14 -0.000000 7.546709 9.739271 4.0000 28.0855
68 2 Si 14 0.000000 7.546709 2.177618 4.0000 28.0855
69 2 Si 14 4.370180 2.177618 -0.000000 4.0000 28.0855
70 2 Si 14 4.370180 9.739271 0.000000 4.0000 28.0855
71 2 Si 14 7.546709 2.177618 -0.000000 4.0000 28.0855
72 2 Si 14 7.546709 9.739271 0.000000 4.0000 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 25
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 2.00E-07
max_scf 4
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.1958E-02 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 364500.0 364500 364500
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 364500.0 388800 356400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.9066E-02 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78732.0 78840 78624
PW_GRID| G-Rays 729.0 730 728
PW_GRID| Real Space Points 78732.0 81648 69984
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.5287E-01 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.2448 Volume (a.u.^3) 11420.5045
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2916.0 2952 2880
PW_GRID| G-Rays 81.0 82 80
PW_GRID| Real Space Points 2916.0 3888 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 29
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 29
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 103.0 103 103
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 103.0 103 103
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 24
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 75.0 75 75
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 75.0 75 75
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
MD_PAR| Molecular dynamics protocol (MD input parameters)
MD_PAR| Ensemble type NVT
MD_PAR| Number of time steps 50
MD_PAR| Time step [fs] 0.500000
MD_PAR| Temperature [K] 298.000000
MD_PAR| Temperature tolerance [K] 0.000000
MD_PAR| Print MD information every 1 step(s)
MD_PAR| File type Print frequency [steps] File names
MD_PAR| Coordinates 5 LTA_TEST_AIMD_298K_PBE-pos-1.xyz
MD_PAR| Velocities 1 LTA_TEST_AIMD_298K_PBE-vel-1.xyz
MD_PAR| Energies 1 LTA_TEST_AIMD_298K_PBE-1.ener
MD_PAR| Dump 1 LTA_TEST_AIMD_298K_PBE-1.restart
ROT| Rotational analysis information
ROT| Principal axes and moments of inertia [a.u.]
ROT| 1 2 3
ROT| Eigenvalues 2.49793715700E+08 2.49793719389E+08 3.09598008873E+08
ROT| x 0.816488691964 0.003586330051 0.577350287202
ROT| y -0.411350218231 0.705306794775 0.577350260419
ROT| z -0.405138511940 -0.708893125570 0.577350259948
ROT| Number of rotovibrational vectors 6
DOF| Calculation of degrees of freedom
DOF| Number of atoms 72
DOF| Number of intramolecular constraints 0
DOF| Number of intermolecular constraints 0
DOF| Invariants (translations + rotations) 3
DOF| Degrees of freedom 213
DOF| Restraints information
DOF| Number of intramolecular restraints 0
DOF| Number of intermolecular restraints 0
THERMOSTAT| Thermostat information for PARTICLES
THERMOSTAT| Type of thermostat Nose-Hoover-Chains
THERMOSTAT| Nose-Hoover-Chain length 3
THERMOSTAT| Nose-Hoover-Chain time constant [fs] 50.000000
THERMOSTAT| Order of Yoshida integrator 3
THERMOSTAT| Number of multiple time steps 2
THERMOSTAT| Initial potential energy 0.000000000000E+00
THERMOSTAT| Initial kinetic energy 0.471855486150E-03
THERMOSTAT| End of thermostat information for PARTICLES
MD_VEL| Velocities initialization
MD_VEL| Initial temperature [K] 298.000000
MD_VEL| COM velocity -0.0000000000 -0.0000000000 0.0000000000
Number of electrons: 384
Number of occupied orbitals: 192
Number of molecular orbitals: 192
Number of orbital functions: 936
Number of independent orbital functions: 936
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.708315 -15.576645311500
2 0.608879 -15.587933561584
3 0.102828E-01 -15.656849565404
4 0.113889E-02 -15.656866888140
5 0.434197E-03 -15.656867072159
6 0.263771E-03 -15.656867091904
7 0.478536E-06 -15.656867103452
Energy components [Hartree] Total Energy :: -15.656867103452
Band Energy :: -3.000198112285
Kinetic Energy :: 11.759971203220
Potential Energy :: -27.416838306672
Virial (-V/T) :: 2.331369510426
Core Energy :: -26.140716385623
XC Energy :: -3.154051012914
Coulomb Energy :: 13.637900295084
Total Pseudopotential Energy :: -37.935781716540
Local Pseudopotential Energy :: -39.218907440693
Nonlocal Pseudopotential Energy :: 1.283125724153
Confinement :: 0.350941276976
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.864471 -23.523463
1 1 4.000 -0.317814 -8.648154
Total Electron Density at R=0: 0.000068
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 4.00
Total number of electrons 14.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.445668E-01 -3.664302335713
2 0.121859E-01 -3.665939381244
3 0.436708E-04 -3.666074126300
4 0.166666E-06 -3.666074128220
Energy components [Hartree] Total Energy :: -3.666074128220
Band Energy :: -0.980841103834
Kinetic Energy :: 1.367951206255
Potential Energy :: -5.034025334475
Virial (-V/T) :: 3.679974337868
Core Energy :: -5.667709070418
XC Energy :: -0.980659517413
Coulomb Energy :: 2.982294459610
Total Pseudopotential Energy :: -7.080100425171
Local Pseudopotential Energy :: -7.908969433835
Nonlocal Pseudopotential Energy :: 0.828869008664
Confinement :: 0.444401484983
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.368942 -10.039414
1 1 2.000 -0.121479 -3.305608
Total Electron Density at R=0: 0.000072
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
384 384.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 1.0 0.02192298 -836.1125884458 -8.36E+02
2 OT DIIS 0.15E+00 1.5 0.01440306 -845.9064772798 -9.79E+00
3 OT DIIS 0.15E+00 1.5 0.01097787 -851.5943293432 -5.69E+00
4 OT DIIS 0.15E+00 1.3 0.00782354 -856.8407139571 -5.25E+00
5 OT DIIS 0.15E+00 1.3 0.00620999 -859.8350799670 -2.99E+00
6 OT DIIS 0.15E+00 1.3 0.00483047 -862.4223558348 -2.59E+00
7 OT DIIS 0.15E+00 1.3 0.00370386 -864.3036745191 -1.88E+00
8 OT DIIS 0.15E+00 1.3 0.00295697 -865.4376859755 -1.13E+00
9 OT DIIS 0.15E+00 1.3 0.00232142 -866.2507022806 -8.13E-01
10 OT DIIS 0.15E+00 1.3 0.00194512 -866.7330494001 -4.82E-01
11 OT DIIS 0.15E+00 1.3 0.00163087 -867.0407944489 -3.08E-01
12 OT DIIS 0.15E+00 1.3 0.00147032 -867.2805198569 -2.40E-01
13 OT DIIS 0.15E+00 1.3 0.00131436 -867.4520803507 -1.72E-01
14 OT DIIS 0.15E+00 1.3 0.00111588 -867.6438372912 -1.92E-01
15 OT DIIS 0.15E+00 1.3 0.00092769 -867.7860123615 -1.42E-01
16 OT DIIS 0.15E+00 1.3 0.00073126 -867.8963714464 -1.10E-01
17 OT DIIS 0.15E+00 1.3 0.00055675 -867.9679266226 -7.16E-02
18 OT DIIS 0.15E+00 1.3 0.00042904 -868.0118769861 -4.40E-02
19 OT DIIS 0.15E+00 1.3 0.00036427 -868.0261971888 -1.43E-02
20 OT DIIS 0.15E+00 1.3 0.00025765 -868.0421153514 -1.59E-02
21 OT DIIS 0.15E+00 1.3 0.00024707 -868.0480594223 -5.94E-03
22 OT DIIS 0.15E+00 1.3 0.00017985 -868.0533088902 -5.25E-03
23 OT DIIS 0.15E+00 1.3 0.00014061 -868.0572550799 -3.95E-03
24 OT DIIS 0.15E+00 1.3 0.00012066 -868.0595715331 -2.32E-03
25 OT DIIS 0.15E+00 1.3 0.00010216 -868.0614540366 -1.88E-03
Leaving inner SCF loop after reaching 25 steps.
Electronic density on regular grids: -383.9999999999 0.0000000001
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000002
Total charge density g-space grids: -0.0000000002
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.56674254606764
Hartree energy: 938.47861264254891
Exchange-correlation energy: -202.51211323475349
Dispersion energy: -0.14493880373923
Total energy: -868.06145403658115
outer SCF iter = 1 RMS gradient = 0.10E-03 energy = -868.0614540366
----------------------------------- OT ---------------------------------------
Minimizer : DIIS : direct inversion
in the iterative subspace
using 7 DIIS vectors
safer DIIS on
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
stepsize : 0.15000000 energy_gap : 0.00100000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT DIIS 0.15E+00 2.5 0.00036531 -868.0629987960 -1.54E-03
2 OT DIIS 0.15E+00 1.3 0.00024916 -868.0659150613 -2.92E-03
3 OT DIIS 0.15E+00 1.3 0.00017623 -868.0682597619 -2.34E-03
4 OT DIIS 0.15E+00 1.3 0.00012013 -868.0699556343 -1.70E-03
5 OT DIIS 0.15E+00 1.3 0.00006593 -868.0710908019 -1.14E-03
6 OT DIIS 0.15E+00 1.3 0.00004395 -868.0713689777 -2.78E-04
7 OT DIIS 0.15E+00 1.3 0.00002514 -868.0715083925 -1.39E-04
8 OT DIIS 0.15E+00 1.3 0.00001538 -868.0715513717 -4.30E-05
9 OT DIIS 0.15E+00 1.3 0.00001037 -868.0715652889 -1.39E-05
10 OT DIIS 0.15E+00 1.3 0.00000685 -868.0715721101 -6.82E-06
11 OT DIIS 0.15E+00 1.3 0.00000439 -868.0715753927 -3.28E-06
12 OT DIIS 0.15E+00 1.3 0.00000290 -868.0715766870 -1.29E-06
13 OT DIIS 0.15E+00 1.3 0.00000190 -868.0715772485 -5.62E-07
14 OT DIIS 0.15E+00 1.3 0.00000125 -868.0715774829 -2.34E-07
15 OT DIIS 0.15E+00 1.3 0.00000087 -868.0715775724 -8.94E-08
16 OT DIIS 0.15E+00 1.3 0.00000061 -868.0715776155 -4.32E-08
17 OT DIIS 0.15E+00 1.3 0.00000043 -868.0715776370 -2.15E-08
18 OT DIIS 0.15E+00 1.3 0.00000031 -868.0715776475 -1.05E-08
19 OT DIIS 0.15E+00 1.3 0.00000023 -868.0715776531 -5.53E-09
20 OT DIIS 0.15E+00 1.3 0.00000016 -868.0715776559 -2.79E-09
21 OT DIIS 0.15E+00 1.3 0.00000012 -868.0715776573 -1.48E-09
22 OT DIIS 0.15E+00 1.3 0.00000009 -868.0715776582 -8.45E-10
*** SCF run converged in 22 steps ***
Electronic density on regular grids: -384.0000000012 -0.0000000012
Core density on regular grids: 383.9999999997 -0.0000000003
Total charge density on r-space grids: -0.0000000014
Total charge density g-space grids: -0.0000000014
Overlap energy of the core charge distribution: 0.00000088062533
Self energy of the core charge distribution: -2239.44975806733055
Core Hamiltonian energy: 635.56366752541248
Hartree energy: 938.47387721428777
Exchange-correlation energy: -202.51442640743250
Dispersion energy: -0.14493880373923
Total energy: -868.07157765817647
outer SCF iter = 2 RMS gradient = 0.88E-07 energy = -868.0715776582
outer SCF loop converged in 2 iterations or 47 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 O 1 6.591973 -0.591973
2 O 1 6.591973 -0.591973
3 O 1 6.591973 -0.591973
4 O 1 6.591973 -0.591973
5 O 1 6.591973 -0.591973
6 O 1 6.591973 -0.591973
7 O 1 6.591973 -0.591973
8 O 1 6.591973 -0.591973
9 O 1 6.591973 -0.591973
10 O 1 6.591973 -0.591973
11 O 1 6.591973 -0.591973
12 O 1 6.591973 -0.591973
13 O 1 6.599955 -0.599955
14 O 1 6.599955 -0.599955
15 O 1 6.599955 -0.599955
16 O 1 6.599955 -0.599955
17 O 1 6.599955 -0.599955
18 O 1 6.599955 -0.599955
19 O 1 6.599955 -0.599955
20 O 1 6.599955 -0.599955
21 O 1 6.599955 -0.599955
22 O 1 6.599955 -0.599955
23 O 1 6.599955 -0.599955
24 O 1 6.599955 -0.599955
25 O 1 6.599955 -0.599955
26 O 1 6.599955 -0.599955
27 O 1 6.599955 -0.599955
28 O 1 6.599955 -0.599955
29 O 1 6.599955 -0.599955
30 O 1 6.599955 -0.599955
31 O 1 6.599955 -0.599955
32 O 1 6.599955 -0.599955
33 O 1 6.599955 -0.599955
34 O 1 6.599955 -0.599955
35 O 1 6.599955 -0.599955
36 O 1 6.599955 -0.599955
37 O 1 6.607968 -0.607968
38 O 1 6.607968 -0.607968
39 O 1 6.607968 -0.607968
40 O 1 6.607968 -0.607968
41 O 1 6.607968 -0.607968
42 O 1 6.607968 -0.607968
43 O 1 6.607968 -0.607968
44 O 1 6.607968 -0.607968
45 O 1 6.607968 -0.607968
46 O 1 6.607968 -0.607968
47 O 1 6.607968 -0.607968
48 O 1 6.607968 -0.607968
49 Si 2 2.800075 1.199925
50 Si 2 2.800075 1.199925
51 Si 2 2.800075 1.199925
52 Si 2 2.800075 1.199925
53 Si 2 2.800075 1.199925
54 Si 2 2.800075 1.199925
55 Si 2 2.800075 1.199925
56 Si 2 2.800075 1.199925
57 Si 2 2.800075 1.199925
58 Si 2 2.800075 1.199925
59 Si 2 2.800075 1.199925
60 Si 2 2.800075 1.199925
61 Si 2 2.800075 1.199925
62 Si 2 2.800075 1.199925
63 Si 2 2.800075 1.199925
64 Si 2 2.800075 1.199925
65 Si 2 2.800074 1.199926
66 Si 2 2.800075 1.199925
67 Si 2 2.800075 1.199925
68 Si 2 2.800075 1.199925
69 Si 2 2.800075 1.199925
70 Si 2 2.800075 1.199925
71 Si 2 2.800075 1.199925
72 Si 2 2.800075 1.199925
# Total charge 384.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 O 1 6.000 6.390 -0.390
2 O 1 6.000 6.390 -0.390
3 O 1 6.000 6.390 -0.390
4 O 1 6.000 6.390 -0.390
5 O 1 6.000 6.390 -0.390
6 O 1 6.000 6.390 -0.390
7 O 1 6.000 6.390 -0.390
8 O 1 6.000 6.390 -0.390
9 O 1 6.000 6.390 -0.390
10 O 1 6.000 6.390 -0.390
11 O 1 6.000 6.390 -0.390
12 O 1 6.000 6.390 -0.390
13 O 1 6.000 6.396 -0.396
14 O 1 6.000 6.396 -0.396
15 O 1 6.000 6.396 -0.396
16 O 1 6.000 6.396 -0.396
17 O 1 6.000 6.396 -0.396
18 O 1 6.000 6.396 -0.396
19 O 1 6.000 6.396 -0.396
20 O 1 6.000 6.396 -0.396
21 O 1 6.000 6.396 -0.396
22 O 1 6.000 6.396 -0.396
23 O 1 6.000 6.396 -0.396
24 O 1 6.000 6.396 -0.396
25 O 1 6.000 6.396 -0.396
26 O 1 6.000 6.396 -0.396
27 O 1 6.000 6.396 -0.396
28 O 1 6.000 6.396 -0.396
29 O 1 6.000 6.396 -0.396
30 O 1 6.000 6.396 -0.396
31 O 1 6.000 6.396 -0.396
32 O 1 6.000 6.396 -0.396
33 O 1 6.000 6.396 -0.396
34 O 1 6.000 6.396 -0.396
35 O 1 6.000 6.396 -0.396
36 O 1 6.000 6.396 -0.396
37 O 1 6.000 6.372 -0.372
38 O 1 6.000 6.372 -0.372
39 O 1 6.000 6.372 -0.372
40 O 1 6.000 6.372 -0.372
41 O 1 6.000 6.372 -0.372
42 O 1 6.000 6.372 -0.372
43 O 1 6.000 6.372 -0.372
44 O 1 6.000 6.372 -0.372
45 O 1 6.000 6.372 -0.372
46 O 1 6.000 6.372 -0.372
47 O 1 6.000 6.372 -0.372
48 O 1 6.000 6.372 -0.372
49 Si 2 4.000 3.223 0.777
50 Si 2 4.000 3.223 0.777
51 Si 2 4.000 3.223 0.777
52 Si 2 4.000 3.223 0.777
53 Si 2 4.000 3.223 0.777
54 Si 2 4.000 3.223 0.777
55 Si 2 4.000 3.223 0.777
56 Si 2 4.000 3.223 0.777
57 Si 2 4.000 3.223 0.777
58 Si 2 4.000 3.223 0.777
59 Si 2 4.000 3.223 0.777
60 Si 2 4.000 3.223 0.777
61 Si 2 4.000 3.223 0.777
62 Si 2 4.000 3.223 0.777
63 Si 2 4.000 3.223 0.777
64 Si 2 4.000 3.223 0.777
65 Si 2 4.000 3.223 0.777
66 Si 2 4.000 3.223 0.777
67 Si 2 4.000 3.223 0.777
68 Si 2 4.000 3.223 0.777
69 Si 2 4.000 3.223 0.777
70 Si 2 4.000 3.223 0.777
71 Si 2 4.000 3.223 0.777
72 Si 2 4.000 3.223 0.777
Total Charge 0.000
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -868.071577658628144
ATOMIC FORCES in [a.u.]
# Atom Kind Element X Y Z
1 1 O 0.00000069 0.34619433 -0.00000013
2 1 O -0.00000069 -0.34619471 -0.00000007
3 1 O -0.00000009 -0.00000017 0.34619469
4 1 O 0.00000023 0.00000008 -0.34619409
5 1 O 0.34619115 -0.00000094 -0.00000471
6 1 O -0.34619515 -0.00000022 -0.00000145
7 1 O 0.34619534 -0.00000151 -0.00000017
8 1 O -0.34619454 -0.00000008 0.00000045
9 1 O 0.00000181 0.00000086 -0.34619319
10 1 O 0.00000020 -0.00000033 0.34619322
11 1 O -0.00000032 0.34619405 0.00000038
12 1 O -0.00000012 -0.34619415 -0.00000137
13 1 O 0.25656403 0.25656335 -0.41837071
14 1 O -0.25656470 -0.25656472 -0.41837013
15 1 O -0.25656352 0.25656397 0.41837172
16 1 O 0.25656176 -0.25656252 0.41837156
17 1 O -0.41837145 0.25656536 0.25656459
18 1 O -0.41837210 -0.25656273 -0.25656303
19 1 O 0.41837196 -0.25656427 0.25656494
20 1 O 0.41837252 0.25656539 -0.25656430
21 1 O 0.25656194 -0.41837093 0.25656191
22 1 O -0.25656384 -0.41837201 -0.25656331
23 1 O 0.25656188 0.41837591 -0.25656120
24 1 O -0.25656213 0.41837175 0.25656269
25 1 O 0.25656357 0.25656415 0.41837229
26 1 O -0.25656358 -0.25656366 0.41837366
27 1 O 0.25656393 -0.25656403 -0.41837163
28 1 O -0.25656329 0.25656308 -0.41837218
29 1 O 0.25656620 -0.41837593 -0.25656587
30 1 O -0.25656448 -0.41837022 0.25656536
31 1 O -0.25656564 0.41837055 -0.25656518
32 1 O 0.25656713 0.41836822 0.25656752
33 1 O -0.41837169 0.25656297 -0.25656446
34 1 O -0.41837212 -0.25656420 0.25656348
35 1 O 0.41837052 0.25656365 0.25656299
36 1 O 0.41837220 -0.25656281 -0.25656258
37 1 O 0.00000027 0.35189900 0.35189876
38 1 O -0.00000066 -0.35189909 0.35189844
39 1 O -0.00000036 0.35189985 -0.35189924
40 1 O -0.00000015 -0.35189872 -0.35189848
41 1 O 0.35189849 0.00000014 0.35189832
42 1 O 0.35189886 -0.00000024 -0.35189832
43 1 O -0.35189828 0.00000046 0.35189875
44 1 O -0.35189954 -0.00000009 -0.35189901
45 1 O 0.35189920 0.35189999 0.00000104
46 1 O -0.35189962 0.35189922 0.00000178
47 1 O 0.35189927 -0.35189954 0.00000029
48 1 O -0.35189889 -0.35189871 0.00000087
49 2 Si 0.00000010 -0.02153695 0.00228298
50 2 Si 0.00000007 0.02153701 0.00228304
51 2 Si 0.00000014 -0.02153703 -0.00228321
52 2 Si 0.00000031 0.02153690 -0.00228325
53 2 Si 0.00228320 0.00000002 -0.02153689
54 2 Si 0.00228331 0.00000004 0.02153694
55 2 Si -0.00228320 0.00000011 -0.02153709
56 2 Si -0.00228323 -0.00000019 0.02153694
57 2 Si -0.02153678 0.00228368 0.00000060
58 2 Si 0.02153709 0.00228308 -0.00000024
59 2 Si -0.02153696 -0.00228331 -0.00000012
60 2 Si 0.02153712 -0.00228308 0.00000045
61 2 Si -0.02153685 -0.00000004 -0.00228316
62 2 Si 0.02153651 -0.00000008 -0.00228337
63 2 Si -0.02153710 0.00000040 0.00228302
64 2 Si 0.02153684 0.00000018 0.00228308
65 2 Si -0.00000045 0.00228320 0.02153679
66 2 Si 0.00000030 0.00228291 -0.02153703
67 2 Si 0.00000016 -0.00228346 0.02153700
68 2 Si -0.00000017 -0.00228293 -0.02153686
69 2 Si 0.00228323 -0.02153718 -0.00000014
70 2 Si 0.00228328 0.02153685 0.00000011
71 2 Si -0.00228318 -0.02153712 0.00000002
72 2 Si -0.00228307 0.02153679 -0.00000015
SUM OF ATOMIC FORCES -0.00000314 -0.00000041 0.00000439 0.00000541
Atom Potential energy
1 -14.8111070107
2 -14.8111069741
3 -14.8111069644
4 -14.8111070049
5 -14.8111068986
6 -14.8111069962
7 -14.8111069412
8 -14.8111070104
9 -14.8111069468
10 -14.8111069315
11 -14.8111070157
12 -14.8111070439
13 -14.8066055409
14 -14.8066055590
15 -14.8066055580
16 -14.8066055644
17 -14.8066055742
18 -14.8066055345
19 -14.8066055086
20 -14.8066055173
21 -14.8066054587
22 -14.8066055215
23 -14.8066054528
24 -14.8066055377
25 -14.8066055985
26 -14.8066055359
27 -14.8066054772
28 -14.8066055683
29 -14.8066056198
30 -14.8066055118
31 -14.8066055491
32 -14.8066056169
33 -14.8066055645
34 -14.8066054974
35 -14.8066054605
36 -14.8066055562
37 -14.8055851243
38 -14.8055851649
39 -14.8055851053
40 -14.8055851577
41 -14.8055851385
42 -14.8055851308
43 -14.8055851790
44 -14.8055851662
45 -14.8055851114
46 -14.8055852301
47 -14.8055850523
48 -14.8055851840
49 -3.5997053604
50 -3.5997053142
51 -3.5997052499
52 -3.5997052174
53 -3.5997053377
54 -3.5997053598
55 -3.5997053828
56 -3.5997053306
57 -3.5997054364
58 -3.5997053138
59 -3.5997054582
60 -3.5997053249
61 -3.5997053234
62 -3.5997052420
63 -3.5997053779
64 -3.5997052680
65 -3.5997052883
66 -3.5997053434
67 -3.5997052969
68 -3.5997053341
69 -3.5997054070
70 -3.5997053456
71 -3.5997053613
72 -3.5997053401
Potential energy (Atomic): -797.1517663810287
Potential energy (Total) : -868.0715776586281
Difference : 70.9198112775995
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ force_env_methods.F:430 *
*******************************************************************************
===== Routine Calling Stack =====
2 qs_mol_dyn_low
1 CP2K