Created
March 23, 2016 19:40
-
-
Save ehermes/93c4c8a640b74903e2ed to your computer and use it in GitHub Desktop.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| DBCSR| Multiplication driver BLAS | |
| DBCSR| Multrec recursion limit 512 | |
| DBCSR| Multiplication stack size 1000 | |
| DBCSR| Maximum elements for images UNLIMITED | |
| DBCSR| Randmat seed 12341313 | |
| DBCSR| Multiplication size stacks 3 | |
| DBCSR| Use MPI memory allocation T | |
| DBCSR| Use RMA algorithm F | |
| DBCSR| Use Communication thread T | |
| DBCSR| Communication thread load 87 | |
| **** **** ****** ** PROGRAM STARTED AT 2016-03-23 14:32:58.578 | |
| ***** ** *** *** ** PROGRAM STARTED ON aci-278.chtc.wisc.edu | |
| ** **** ****** PROGRAM STARTED BY ehermes | |
| ***** ** ** ** ** PROGRAM PROCESS ID 3698683 | |
| **** ** ******* ** PROGRAM STARTED IN /home/ehermes/test/cp2k/tddft | |
| CP2K| version string: CP2K version 3.0 | |
| CP2K| source code revision number: svn:16458 | |
| CP2K| cp2kflags: libint fftw3 libxc pexsi elpa3 parallel mpi2 scalapack libgrid | |
| CP2K| max_contr=4 | |
| CP2K| is freely available from https://www.cp2k.org/ | |
| CP2K| Program compiled at Thu Mar 17 20:15:53 CDT 2016 | |
| CP2K| Program compiled on aci-service-2.chtc.wisc.edu | |
| CP2K| Program compiled for Linux-x86-64-gfortran | |
| CP2K| Data directory path /home/ehermes/local/apps/cp2k/data | |
| CP2K| Input file name qtz_tddft.inp | |
| GLOBAL| Force Environment number 1 | |
| GLOBAL| Basis set file name POTENTIAL | |
| GLOBAL| MM Potential file name MM_POTENTIAL | |
| GLOBAL| Coordinate file name __STD_INPUT__ | |
| GLOBAL| Method name CP2K | |
| GLOBAL| Project name qtz_tddft | |
| GLOBAL| Preferred FFT library FFTW3 | |
| GLOBAL| Preferred diagonalization lib. SL | |
| GLOBAL| Run type SPECTRA | |
| GLOBAL| All-to-all communication in single precision F | |
| GLOBAL| FFTs using library dependent lengths F | |
| GLOBAL| Global print level MEDIUM | |
| GLOBAL| Total number of message passing processes 20 | |
| GLOBAL| Number of threads for this process 1 | |
| GLOBAL| This output is from process 0 | |
| GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2670 v2 @ 2.50GHz | |
| MEMORY| system memory details [Kb] | |
| MEMORY| rank 0 min max average | |
| MEMORY| MemTotal 132097332 132097332 132097332 132097332 | |
| MEMORY| MemFree 118760284 118760284 118760284 118760284 | |
| MEMORY| Buffers 207872 207872 207872 207872 | |
| MEMORY| Cached 6194116 6194116 6194116 6194116 | |
| MEMORY| Slab 2066636 2066636 2066636 2066636 | |
| MEMORY| SReclaimable 1475268 1475268 1475268 1475268 | |
| MEMORY| MemLikelyFree 126637540 126637540 126637540 126637540 | |
| *** 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]: 817.649 | |
| CELL_TOP| Vector a [angstrom 8.592 0.000 0.001 |a| = 8.592 | |
| CELL_TOP| Vector b [angstrom -4.296 7.441 -0.000 |b| = 8.592 | |
| CELL_TOP| Vector c [angstrom 0.001 -0.000 12.789 |c| = 12.789 | |
| CELL_TOP| Angle (b,c), alpha [degree]: 90.006 | |
| CELL_TOP| Angle (a,c), beta [degree]: 89.993 | |
| CELL_TOP| Angle (a,b), gamma [degree]: 119.999 | |
| CELL_TOP| Numerically orthorhombic: NO | |
| GENERATE| Preliminary Number of Bonds generated: 0 | |
| GENERATE| Achieved consistency in connectivity generation. | |
| CELL| Volume [angstrom^3]: 817.649 | |
| CELL| Vector a [angstrom]: 8.592 0.000 0.001 |a| = 8.592 | |
| CELL| Vector b [angstrom]: -4.296 7.441 -0.000 |b| = 8.592 | |
| CELL| Vector c [angstrom]: 0.001 -0.000 12.789 |c| = 12.789 | |
| CELL| Angle (b,c), alpha [degree]: 90.006 | |
| CELL| Angle (a,c), beta [degree]: 89.993 | |
| CELL| Angle (a,b), gamma [degree]: 119.999 | |
| CELL| Numerically orthorhombic: NO | |
| CELL_REF| Volume [angstrom^3]: 817.649 | |
| CELL_REF| Vector a [angstrom 8.592 0.000 0.001 |a| = 8.592 | |
| CELL_REF| Vector b [angstrom -4.296 7.441 -0.000 |b| = 8.592 | |
| CELL_REF| Vector c [angstrom 0.001 -0.000 12.789 |c| = 12.789 | |
| CELL_REF| Angle (b,c), alpha [degree]: 90.006 | |
| CELL_REF| Angle (a,c), beta [degree]: 89.993 | |
| CELL_REF| Angle (a,b), gamma [degree]: 119.999 | |
| CELL_REF| Numerically orthorhombic: NO | |
| ******************************************************************************* | |
| ******************************************************************************* | |
| ** ** | |
| ** ##### ## ## ** | |
| ** ## ## ## ## ## ** | |
| ** ## ## ## ###### ** | |
| ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** | |
| ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** | |
| ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** | |
| ** ## ### ## ## ## ## ## ## ## ## ## ## ** | |
| ** ####### ##### ## ##### ## ## #### ## ##### ## ** | |
| ** ## ## ** | |
| ** ** | |
| ** ... make the atoms dance ** | |
| ** ** | |
| ** Copyright (C) by CP2K Developers Group (2000 - 2015) ** | |
| ** ** | |
| ******************************************************************************* | |
| 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| ROUTINE=NEW | |
| 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: GAPW | |
| QS| Density plane wave grid type NON-SPHERICAL FULLSPACE | |
| QS| Number of grid levels: 4 | |
| QS| Density cutoff [a.u.]: 250.0 | |
| QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 | |
| QS| 2) grid level 83.3 | |
| QS| 3) grid level 27.8 | |
| QS| 4) grid level 9.3 | |
| QS| Grid level progression factor: 3.0 | |
| QS| Relative density cutoff [a.u.]: 40.0 | |
| QS| Consistent realspace mapping and integration | |
| QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 | |
| QS| eps_filter_matrix: 0.0E+00 | |
| QS| eps_core_charge: 1.0E-12 | |
| QS| eps_rho_gspace: 1.0E-10 | |
| QS| eps_rho_rspace: 1.0E-10 | |
| QS| eps_gvg_rspace: 1.0E-05 | |
| QS| eps_ppl: 1.0E-02 | |
| QS| eps_ppnl: 1.0E-07 | |
| QS| GAPW| eps_fit: 1.0E-04 | |
| QS| GAPW| eps_iso: 1.0E-12 | |
| QS| GAPW| eps_svd: 1.0E-08 | |
| QS| GAPW| eps_cpc: 1.0E-10 | |
| QS| GAPW| atom-r-grid: quadrature: GC_LOG | |
| QS| GAPW| atom-s-grid: max l : 4 | |
| QS| GAPW| max_l_rho0 : 2 | |
| ATOMIC KIND INFORMATION | |
| 1. Atomic kind: H Number of atoms: 30 | |
| Orbital Basis Set DZVP-ALL | |
| Number of orbital shell sets: 3 | |
| Number of orbital shells: 3 | |
| Number of primitive Cartesian functions: 6 | |
| Number of Cartesian basis functions: 5 | |
| Number of spherical basis functions: 5 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 50.999180 0.131396 | |
| 7.483218 0.237746 | |
| 1.777468 0.324597 | |
| 0.519329 0.312139 | |
| 2 1 2s 0.154110 0.175301 | |
| 3 1 2px 0.700000 0.912668 | |
| 3 1 2py 0.700000 0.912668 | |
| 3 1 2pz 0.700000 0.912668 | |
| The atoms of this atomic kind are PAW atoms (GAPW): | |
| Hard Gaussian function radius: 1.200 | |
| Rho0 radius: 1.200 | |
| Maximum GTO radius used for PAW projector construction: 24.566 | |
| GAPW Soft Basis Set DZVP-ALL_soft | |
| Number of orbital shell sets: 3 | |
| Number of orbital shells: 3 | |
| Number of primitive Cartesian functions: 4 | |
| Number of Cartesian basis functions: 5 | |
| Number of spherical basis functions: 5 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 1.777468 0.324597 | |
| 0.519329 0.312139 | |
| 2 1 2s 0.154110 0.175301 | |
| 3 1 2px 0.700000 0.912668 | |
| 3 1 2py 0.700000 0.912668 | |
| 3 1 2pz 0.700000 0.912668 | |
| Potential information for ALL | |
| Description: All-electron potential | |
| Krack, Parrinello, PCCP 2, 2105 (2000) | |
| Gaussian exponent of the core charge distribution: 12.500000 | |
| Electronic configuration (s p d ...): 1 0 0 | |
| 2. Atomic kind: C Number of atoms: 24 | |
| Orbital Basis Set DZVP-ALL | |
| Number of orbital shell sets: 6 | |
| Number of orbital shells: 6 | |
| Number of primitive Cartesian functions: 15 | |
| Number of Cartesian basis functions: 15 | |
| Number of spherical basis functions: 14 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 2808.064000 0.554753 | |
| 421.138300 1.022550 | |
| 95.586620 1.646735 | |
| 26.739000 2.076920 | |
| 8.432827 1.690687 | |
| 2.760582 0.509556 | |
| 2 1 2s 5.447004 -0.364740 | |
| 0.479242 0.430678 | |
| 3 1 3s 0.146156 0.168470 | |
| 4 1 2px 18.130850 1.083577 | |
| 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 4 1 2py 18.130850 1.083577 | |
| 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 4 1 2pz 18.130850 1.083577 | |
| 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 5 1 3px 0.109720 0.090011 | |
| 5 1 3py 0.109720 0.090011 | |
| 5 1 3pz 0.109720 0.090011 | |
| 6 1 3dx2 0.600000 0.673247 | |
| 6 1 3dxy 0.600000 1.166097 | |
| 6 1 3dxz 0.600000 1.166097 | |
| 6 1 3dy2 0.600000 0.673247 | |
| 6 1 3dyz 0.600000 1.166097 | |
| 6 1 3dz2 0.600000 0.673247 | |
| The atoms of this atomic kind are PAW atoms (GAPW): | |
| Hard Gaussian function radius: 1.512 | |
| Rho0 radius: 1.512 | |
| Maximum GTO radius used for PAW projector construction: 24.566 | |
| GAPW Soft Basis Set DZVP-ALL_soft | |
| Number of orbital shell sets: 6 | |
| Number of orbital shells: 6 | |
| Number of primitive Cartesian functions: 8 | |
| Number of Cartesian basis functions: 15 | |
| Number of spherical basis functions: 14 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 2.760582 0.509556 | |
| 2 1 2s 0.479242 0.430678 | |
| 3 1 3s 0.146156 0.168470 | |
| 4 1 2px 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 4 1 2py 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 4 1 2pz 4.099883 1.019709 | |
| 1.185837 0.689261 | |
| 0.368597 0.258915 | |
| 5 1 3px 0.109720 0.090011 | |
| 5 1 3py 0.109720 0.090011 | |
| 5 1 3pz 0.109720 0.090011 | |
| 6 1 3dx2 0.600000 0.673247 | |
| 6 1 3dxy 0.600000 1.166097 | |
| 6 1 3dxz 0.600000 1.166097 | |
| 6 1 3dy2 0.600000 0.673247 | |
| 6 1 3dyz 0.600000 1.166097 | |
| 6 1 3dz2 0.600000 0.673247 | |
| Potential information for ALL | |
| Description: All-electron potential | |
| Krack, Parrinello, PCCP 2, 2105 (2000) | |
| Gaussian exponent of the core charge distribution: 4.109048 | |
| Electronic configuration (s p d ...): 4 2 0 | |
| 3. Atomic kind: N Number of atoms: 12 | |
| Orbital Basis Set DZVP-ALL | |
| Number of orbital shell sets: 6 | |
| Number of orbital shells: 6 | |
| Number of primitive Cartesian functions: 15 | |
| Number of Cartesian basis functions: 15 | |
| Number of spherical basis functions: 14 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 3845.415000 0.702538 | |
| 577.533200 1.293696 | |
| 131.319800 2.083840 | |
| 36.823780 2.644414 | |
| 11.670120 2.159244 | |
| 3.854260 0.650495 | |
| 2 1 2s 7.829561 -0.480745 | |
| 0.687735 0.564733 | |
| 3 1 3s 0.204039 0.216369 | |
| 4 1 2px 26.809840 1.721404 | |
| 6.068154 1.675733 | |
| 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 4 1 2py 26.809840 1.721404 | |
| 6.068154 1.675733 | |
| 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 4 1 2pz 26.809840 1.721404 | |
| 6.068154 1.675733 | |
| 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 5 1 3px 0.158729 0.142810 | |
| 5 1 3py 0.158729 0.142810 | |
| 5 1 3pz 0.158729 0.142810 | |
| 6 1 3dx2 0.700000 0.881721 | |
| 6 1 3dxy 0.700000 1.527185 | |
| 6 1 3dxz 0.700000 1.527185 | |
| 6 1 3dy2 0.700000 0.881721 | |
| 6 1 3dyz 0.700000 1.527185 | |
| 6 1 3dz2 0.700000 0.881721 | |
| The atoms of this atomic kind are PAW atoms (GAPW): | |
| Hard Gaussian function radius: 1.512 | |
| Rho0 radius: 1.512 | |
| Maximum GTO radius used for PAW projector construction: 24.566 | |
| GAPW Soft Basis Set DZVP-ALL_soft | |
| Number of orbital shell sets: 6 | |
| Number of orbital shells: 6 | |
| Number of primitive Cartesian functions: 7 | |
| Number of Cartesian basis functions: 15 | |
| Number of spherical basis functions: 14 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 3.854260 0.650495 | |
| 2 1 2s 0.687735 0.564733 | |
| 3 1 3s 0.204039 0.216369 | |
| 4 1 2px 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 4 1 2py 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 4 1 2pz 1.767626 1.146637 | |
| 0.546673 0.421221 | |
| 5 1 3px 0.158729 0.142810 | |
| 5 1 3py 0.158729 0.142810 | |
| 5 1 3pz 0.158729 0.142810 | |
| 6 1 3dx2 0.700000 0.881721 | |
| 6 1 3dxy 0.700000 1.527185 | |
| 6 1 3dxz 0.700000 1.527185 | |
| 6 1 3dy2 0.700000 0.881721 | |
| 6 1 3dyz 0.700000 1.527185 | |
| 6 1 3dz2 0.700000 0.881721 | |
| Potential information for ALL | |
| Description: All-electron potential | |
| Krack, Parrinello, PCCP 2, 2105 (2000) | |
| Gaussian exponent of the core charge distribution: 5.979100 | |
| Electronic configuration (s p d ...): 4 3 0 | |
| 4. Atomic kind: Zn Number of atoms: 3 | |
| Orbital Basis Set DZVP-ALL | |
| Number of orbital shell sets: 10 | |
| Number of orbital shells: 10 | |
| Number of primitive Cartesian functions: 29 | |
| Number of Cartesian basis functions: 26 | |
| Number of spherical basis functions: 24 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s 82904.220000 -6.028644 | |
| 12444.230000 -11.111913 | |
| 2829.853000 -18.220192 | |
| 797.892900 -24.202422 | |
| 259.064700 -21.556338 | |
| 89.079510 -7.582451 | |
| 2 1 2s 173.681700 -3.653996 | |
| 20.166500 4.249158 | |
| 8.247082 1.553243 | |
| 3 1 3s 15.316580 -1.220788 | |
| 2.455749 0.991543 | |
| 0.954878 0.290810 | |
| 4 1 4s 1.410003 -0.236881 | |
| 0.169344 0.206870 | |
| 5 1 5s 0.059221 0.085559 | |
| 6 1 2px 1085.178000 78.357670 | |
| 256.180900 97.070893 | |
| 81.140250 89.358436 | |
| 29.222520 49.115632 | |
| 10.793700 9.521641 | |
| 6 1 2py 1085.178000 78.357670 | |
| 256.180900 97.070893 | |
| 81.140250 89.358436 | |
| 29.222520 49.115632 | |
| 10.793700 9.521641 | |
| 6 1 2pz 1085.178000 78.357670 | |
| 256.180900 97.070893 | |
| 81.140250 89.358436 | |
| 29.222520 49.115632 | |
| 10.793700 9.521641 | |
| 7 1 3px 5.841290 4.287290 | |
| 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 7 1 3py 5.841290 4.287290 | |
| 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 7 1 3pz 5.841290 4.287290 | |
| 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 8 1 4px 0.169000 0.154454 | |
| 8 1 4py 0.169000 0.154454 | |
| 8 1 4pz 0.169000 0.154454 | |
| 9 1 3dx2 38.093470 -58.352917 | |
| 10.423760 -27.475142 | |
| 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 9 1 3dxy 38.093470 -101.070218 | |
| 10.423760 -47.588342 | |
| 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dxz 38.093470 -101.070218 | |
| 10.423760 -47.588342 | |
| 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dy2 38.093470 -58.352917 | |
| 10.423760 -27.475142 | |
| 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 9 1 3dyz 38.093470 -101.070218 | |
| 10.423760 -47.588342 | |
| 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dz2 38.093470 -58.352917 | |
| 10.423760 -27.475142 | |
| 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 10 1 4dx2 0.172000 0.075611 | |
| 10 1 4dxy 0.172000 0.130962 | |
| 10 1 4dxz 0.172000 0.130962 | |
| 10 1 4dy2 0.172000 0.075611 | |
| 10 1 4dyz 0.172000 0.130962 | |
| 10 1 4dz2 0.172000 0.075611 | |
| The atoms of this atomic kind are PAW atoms (GAPW): | |
| Hard Gaussian function radius: 1.512 | |
| Rho0 radius: 1.512 | |
| Maximum GTO radius used for PAW projector construction: 24.566 | |
| GAPW Soft Basis Set DZVP-ALL_soft | |
| Number of orbital shell sets: 10 | |
| Number of orbital shells: 10 | |
| Number of primitive Cartesian functions: 11 | |
| Number of Cartesian basis functions: 26 | |
| Number of spherical basis functions: 24 | |
| Norm type: 2 | |
| Normalised Cartesian orbitals: | |
| Set Shell Orbital Exponent Coefficient | |
| 1 1 1s | |
| 2 1 2s | |
| 3 1 3s 2.455749 0.991543 | |
| 0.954878 0.290810 | |
| 4 1 4s 1.410003 -0.236881 | |
| 0.169344 0.206870 | |
| 5 1 5s 0.059221 0.085559 | |
| 6 1 2px | |
| 6 1 2py | |
| 6 1 2pz | |
| 7 1 3px 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 7 1 3py 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 7 1 3pz 2.226366 2.118007 | |
| 0.821164 0.275010 | |
| 8 1 4px 0.169000 0.154454 | |
| 8 1 4py 0.169000 0.154454 | |
| 8 1 4pz 0.169000 0.154454 | |
| 9 1 3dx2 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 9 1 3dxy 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dxz 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dy2 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 9 1 3dyz 3.253252 -11.194003 | |
| 0.909753 -1.133051 | |
| 9 1 3dz2 3.253252 -6.462861 | |
| 0.909753 -0.654167 | |
| 10 1 4dx2 0.172000 0.075611 | |
| 10 1 4dxy 0.172000 0.130962 | |
| 10 1 4dxz 0.172000 0.130962 | |
| 10 1 4dy2 0.172000 0.075611 | |
| 10 1 4dyz 0.172000 0.130962 | |
| 10 1 4dz2 0.172000 0.075611 | |
| Potential information for ALL | |
| Description: All-electron potential | |
| Krack, Parrinello, PCCP 2, 2105 (2000) | |
| Gaussian exponent of the core charge distribution: 4.325260 | |
| Electronic configuration (s p d ...): 8 12 10 | |
| MOLECULE KIND INFORMATION | |
| All atoms are their own molecule, skipping detailed information | |
| TOTAL NUMBERS AND MAXIMUM NUMBERS | |
| Total number of - Atomic kinds: 4 | |
| - Atoms: 69 | |
| - Shell sets: 336 | |
| - Shells: 336 | |
| - Primitive Cartesian functions: 807 | |
| - Cartesian basis functions: 768 | |
| - Spherical basis functions: 726 | |
| Maximum angular momentum of the orbital basis functions: 2 | |
| MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom | |
| Atom Kind Element X Y Z Z(eff) Mass | |
| 1 1 H 1 4.989282 2.957227 7.565434 1.00 1.0079 | |
| 2 1 H 1 3.495851 2.802481 11.800874 1.00 1.0079 | |
| 3 1 H 1 4.360334 1.592013 3.332559 1.00 1.0079 | |
| 4 1 H 1 0.680255 4.428340 0.987604 1.00 1.0079 | |
| 5 1 H 1 -0.800213 4.571142 9.456316 1.00 1.0079 | |
| 6 1 H 1 5.386582 2.267734 9.164359 1.00 1.0079 | |
| 7 1 H 1 3.926006 3.569434 0.565930 1.00 1.0079 | |
| 8 1 H 1 3.616318 1.601673 4.954886 1.00 1.0079 | |
| 9 1 H 1 1.128626 5.184022 12.222060 1.00 1.0079 | |
| 10 1 H 1 -0.419863 3.932020 7.833813 1.00 1.0079 | |
| 11 1 H 1 4.410668 3.749412 9.043072 1.00 1.0079 | |
| 12 1 H 1 3.129758 1.979798 0.540380 1.00 1.0079 | |
| 13 1 H 1 5.381836 1.715725 4.777031 1.00 1.0079 | |
| 14 1 H 1 0.150293 3.699417 12.248685 1.00 1.0079 | |
| 15 1 H 1 -1.204363 5.517747 8.012128 1.00 1.0079 | |
| 16 1 H 1 -0.390690 1.397494 1.025207 1.00 1.0079 | |
| 17 1 H 1 3.264075 6.383520 5.301408 1.00 1.0079 | |
| 18 1 H 1 -2.919764 7.078127 9.578622 1.00 1.0079 | |
| 19 1 H 1 3.897022 6.018409 7.487292 1.00 1.0079 | |
| 20 1 H 1 7.590809 1.010129 3.209759 1.00 1.0079 | |
| 21 1 H 1 0.770995 0.955170 5.331021 1.00 1.0079 | |
| 22 1 H 1 7.357313 0.151566 9.599397 1.00 1.0079 | |
| 23 1 H 1 4.758955 6.291929 1.089210 1.00 1.0079 | |
| 24 1 H 1 -3.547280 6.446815 3.189277 1.00 1.0079 | |
| 25 1 H 1 3.070172 7.266650 11.699463 1.00 1.0079 | |
| 26 1 H 1 0.442459 1.145082 7.457516 1.00 1.0079 | |
| 27 1 H 1 1.406598 0.360288 11.763233 1.00 1.0079 | |
| 28 1 H 1 1.041692 5.693998 3.744975 1.00 1.0079 | |
| 29 1 H 1 -0.729407 5.798071 3.624576 1.00 1.0079 | |
| 30 1 H 1 0.067058 5.799016 5.223095 1.00 1.0079 | |
| 31 2 C 6 3.367045 1.942308 8.539473 6.00 12.0107 | |
| 32 2 C 6 5.206908 1.954558 12.779758 6.00 12.0107 | |
| 33 2 C 6 4.309660 3.512772 4.291991 6.00 12.0107 | |
| 34 2 C 6 -0.910132 5.485763 0.008859 6.00 12.0107 | |
| 35 2 C 6 0.888092 5.488337 8.496822 6.00 12.0107 | |
| 36 2 C 6 7.250029 1.376548 0.505699 6.00 12.0107 | |
| 37 2 C 6 3.766694 5.570911 4.787690 6.00 12.0107 | |
| 38 2 C 6 1.838460 0.467628 9.055983 6.00 12.0107 | |
| 39 2 C 6 2.941910 6.047361 8.000953 6.00 12.0107 | |
| 40 2 C 6 -0.513631 1.825452 3.732491 6.00 12.0107 | |
| 41 2 C 6 0.349398 1.800440 4.798896 6.00 12.0107 | |
| 42 2 C 6 2.532585 6.812377 9.063243 6.00 12.0107 | |
| 43 2 C 6 -2.890047 6.230962 0.558063 6.00 12.0107 | |
| 44 2 C 6 4.633923 5.598936 3.725398 6.00 12.0107 | |
| 45 2 C 6 6.842048 0.612379 12.230536 6.00 12.0107 | |
| 46 2 C 6 4.607388 2.770898 8.579304 6.00 12.0107 | |
| 47 2 C 6 3.868669 2.614988 0.028744 6.00 12.0107 | |
| 48 2 C 6 4.420158 2.025547 4.340910 6.00 12.0107 | |
| 49 2 C 6 0.331048 4.657168 12.759850 6.00 12.0107 | |
| 50 2 C 6 -0.454929 4.839986 8.447932 6.00 12.0107 | |
| 51 2 C 6 0.096232 5.374997 4.209312 6.00 12.0107 | |
| 52 2 C 6 1.385344 1.202653 7.989612 6.00 12.0107 | |
| 53 2 C 6 -2.432035 6.966508 12.282892 6.00 12.0107 | |
| 54 2 C 6 -0.001035 3.886559 4.249233 6.00 12.0107 | |
| 55 3 N 7 6.210499 2.220362 0.855511 7.00 14.0067 | |
| 56 3 N 7 3.568092 4.249875 5.148118 7.00 14.0067 | |
| 57 3 N 7 3.090607 0.942506 9.405609 7.00 14.0067 | |
| 58 3 N 7 1.897157 5.214805 7.640574 7.00 14.0067 | |
| 59 3 N 7 -0.728507 3.147290 3.383070 7.00 14.0067 | |
| 60 3 N 7 0.664774 3.106063 5.130360 7.00 14.0067 | |
| 61 3 N 7 1.235866 6.450011 9.382284 7.00 14.0067 | |
| 62 3 N 7 -1.921101 5.299952 0.888375 7.00 14.0067 | |
| 63 3 N 7 4.968563 4.294764 3.406463 7.00 14.0067 | |
| 64 3 N 7 5.551358 0.986154 11.900287 7.00 14.0067 | |
| 65 3 N 7 2.358336 2.128600 7.658376 7.00 14.0067 | |
| 66 3 N 7 -1.181553 6.488017 11.933169 7.00 14.0067 | |
| 67 4 Zn 30 2.113493 3.660039 6.394298 30.00 65.3800 | |
| 68 4 Zn 30 6.415765 3.751284 2.134389 30.00 65.3800 | |
| 69 4 Zn 30 0.041536 7.431441 10.654502 30.00 65.3800 | |
| SCF PARAMETERS Density guess: RESTART | |
| -------------------------------------------------------- | |
| max_scf: 50 | |
| max_scf_history: 0 | |
| max_diis: 4 | |
| -------------------------------------------------------- | |
| eps_scf: 1.00E-05 | |
| eps_scf_history: 0.00E+00 | |
| eps_diis: 1.00E-01 | |
| eps_eigval: 1.00E-05 | |
| -------------------------------------------------------- | |
| level_shift [a.u.]: 0.00 | |
| -------------------------------------------------------- | |
| No outer SCF | |
| PW_GRID| Information for grid number 1 | |
| PW_GRID| Grid distributed over 20 processors | |
| PW_GRID| Real space group dimensions 20 1 | |
| PW_GRID| the grid is blocked: NO | |
| PW_GRID| Cutoff [a.u.] 250.0 | |
| PW_GRID| spherical cutoff: NO | |
| PW_GRID| Bounds 1 -60 59 Points: 120 | |
| PW_GRID| Bounds 2 -60 59 Points: 120 | |
| PW_GRID| Bounds 3 -90 89 Points: 180 | |
| PW_GRID| Volume element (a.u.^3) 0.2129E-02 Volume (a.u.^3) 5517.7706 | |
| PW_GRID| Grid span FULLSPACE | |
| PW_GRID| Distribution Average Max Min | |
| PW_GRID| G-Vectors 129600.0 129600 129600 | |
| PW_GRID| G-Rays 1080.0 1080 1080 | |
| PW_GRID| Real Space Points 129600.0 129600 129600 | |
| PW_GRID| Information for grid number 2 | |
| PW_GRID| Grid distributed over 20 processors | |
| PW_GRID| Real space group dimensions 20 1 | |
| PW_GRID| the grid is blocked: NO | |
| PW_GRID| Cutoff [a.u.] 83.3 | |
| PW_GRID| spherical cutoff: NO | |
| PW_GRID| Bounds 1 -36 35 Points: 72 | |
| PW_GRID| Bounds 2 -36 35 Points: 72 | |
| PW_GRID| Bounds 3 -50 49 Points: 100 | |
| PW_GRID| Volume element (a.u.^3) 0.1064E-01 Volume (a.u.^3) 5517.7706 | |
| PW_GRID| Grid span FULLSPACE | |
| PW_GRID| Distribution Average Max Min | |
| PW_GRID| G-Vectors 25920.0 26208 25488 | |
| PW_GRID| G-Rays 360.0 364 354 | |
| PW_GRID| Real Space Points 25920.0 28800 21600 | |
| PW_GRID| Information for grid number 3 | |
| PW_GRID| Grid distributed over 20 processors | |
| PW_GRID| Real space group dimensions 20 1 | |
| PW_GRID| the grid is blocked: NO | |
| PW_GRID| Cutoff [a.u.] 27.8 | |
| PW_GRID| spherical cutoff: NO | |
| PW_GRID| Bounds 1 -20 19 Points: 40 | |
| PW_GRID| Bounds 2 -20 19 Points: 40 | |
| PW_GRID| Bounds 3 -30 29 Points: 60 | |
| PW_GRID| Volume element (a.u.^3) 0.5748E-01 Volume (a.u.^3) 5517.7706 | |
| PW_GRID| Grid span FULLSPACE | |
| PW_GRID| Distribution Average Max Min | |
| PW_GRID| G-Vectors 4800.0 4840 4760 | |
| PW_GRID| G-Rays 120.0 121 119 | |
| PW_GRID| Real Space Points 4800.0 4800 4800 | |
| PW_GRID| Information for grid number 4 | |
| PW_GRID| Grid distributed over 20 processors | |
| PW_GRID| Real space group dimensions 20 1 | |
| PW_GRID| the grid is blocked: NO | |
| PW_GRID| Cutoff [a.u.] 9.3 | |
| PW_GRID| spherical cutoff: NO | |
| PW_GRID| Bounds 1 -12 11 Points: 24 | |
| PW_GRID| Bounds 2 -12 11 Points: 24 | |
| PW_GRID| Bounds 3 -18 17 Points: 36 | |
| PW_GRID| Volume element (a.u.^3) 0.2661 Volume (a.u.^3) 5517.7706 | |
| PW_GRID| Grid span FULLSPACE | |
| PW_GRID| Distribution Average Max Min | |
| PW_GRID| G-Vectors 1036.8 1152 936 | |
| PW_GRID| G-Rays 43.2 48 39 | |
| PW_GRID| Real Space Points 1036.8 1728 864 | |
| POISSON| Solver PERIODIC | |
| POISSON| Periodicity XYZ | |
| RS_GRID| Information for grid number 1 | |
| RS_GRID| Bounds 1 -60 59 Points: 120 | |
| RS_GRID| Bounds 2 -60 59 Points: 120 | |
| RS_GRID| Bounds 3 -90 89 Points: 180 | |
| RS_GRID| Real space fully replicated | |
| RS_GRID| Group size 1 | |
| RS_GRID| Information for grid number 2 | |
| RS_GRID| Bounds 1 -36 35 Points: 72 | |
| RS_GRID| Bounds 2 -36 35 Points: 72 | |
| RS_GRID| Bounds 3 -50 49 Points: 100 | |
| RS_GRID| Real space fully replicated | |
| RS_GRID| Group size 1 | |
| RS_GRID| Information for grid number 3 | |
| RS_GRID| Bounds 1 -20 19 Points: 40 | |
| RS_GRID| Bounds 2 -20 19 Points: 40 | |
| 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 -12 11 Points: 24 | |
| RS_GRID| Bounds 2 -12 11 Points: 24 | |
| RS_GRID| Bounds 3 -18 17 Points: 36 | |
| RS_GRID| Real space fully replicated | |
| RS_GRID| Group size 1 | |
| DISTRIBUTION OF THE PARTICLES (ROWS) | |
| Process row Number of particles Number of matrix rows | |
| 0 31 -1 | |
| 1 38 -1 | |
| Sum 69 -1 | |
| DISTRIBUTION OF THE PARTICLES (COLUMNS) | |
| Process col Number of particles Number of matrix columns | |
| 0 5 -1 | |
| 1 5 -1 | |
| 2 7 -1 | |
| 3 7 -1 | |
| 4 7 -1 | |
| 5 8 -1 | |
| 6 7 -1 | |
| 7 7 -1 | |
| 8 8 -1 | |
| 9 8 -1 | |
| Sum 69 -1 | |
| DISTRIBUTION OF THE NEIGHBOR LISTS | |
| Total number of particle pairs: 11189 | |
| Total number of matrix elements: 1496630 | |
| Average number of particle pairs: 560 | |
| Maximum number of particle pairs: 680 | |
| Average number of matrix element: 74832 | |
| Maximum number of matrix elements: 98909 | |
| DISTRIBUTION OF THE OVERLAP MATRIX | |
| Number of non-zero blocks: 2415 | |
| Percentage non-zero blocks: 100.00 | |
| Average number of blocks per CPU: 121 | |
| Maximum number of blocks per CPU: 163 | |
| Average number of matrix elements per CPU: 13426 | |
| Maximum number of matrix elements per CPU: 14857 | |
| Number of electrons: 348 | |
| Number of occupied orbitals: 174 | |
| Number of molecular orbitals: 174 | |
| Number of orbital functions: 726 | |
| Number of independent orbital functions: 726 | |
| Extrapolation method: initial_guess | |
| SCF WAVEFUNCTION OPTIMIZATION | |
| ----------------------------------- OT --------------------------------------- | |
| Minimizer : CG : conjugate gradient | |
| Preconditioner : FULL_KINETIC : inversion of T + eS | |
| Precond_solver : DEFAULT | |
| Line search : 2PNT : 2 energies, one gradient | |
| stepsize : 0.15000000 energy_gap : 0.20000000 | |
| eps_taylor : 0.10000E-15 max_taylor : 4 | |
| ----------------------------------- OT --------------------------------------- | |
| Step Update method Time Convergence Total energy Change | |
| ------------------------------------------------------------------------------ | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191017330 108.4808982670 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365999701 -504.4557204739 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812292 | |
| Total charge density (r-space): 0.0000187708 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079490 | |
| 1 OT CG 0.15E+00 2.1 0.00086934 -6924.6842285510 -6.92E+03 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5251606151 108.4748393849 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9338609473 -504.4590403866 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999811757 | |
| Total charge density (r-space): 0.0000188243 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000080140 | |
| 2 OT LS 0.15E-02 1.7 -6922.5986745791 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191018708 108.4808981292 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365989168 -504.4557195591 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812285 | |
| Total charge density (r-space): 0.0000187715 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079497 | |
| 3 OT CG 0.15E-02 3.1 0.00183175 -6924.6841616942 6.69E-05 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191030451 108.4808969549 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365984976 -504.4557203125 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812301 | |
| Total charge density (r-space): 0.0000187699 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079480 | |
| 4 OT LS 0.44E-03 1.7 -6924.6837184848 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191015683 108.4808984317 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365992442 -504.4557195835 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812290 | |
| Total charge density (r-space): 0.0000187710 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079492 | |
| 5 OT CG 0.44E-03 3.1 0.00023282 -6924.6842553514 -9.37E-05 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191015330 108.4808984670 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365991487 -504.4557194526 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812291 | |
| Total charge density (r-space): 0.0000187709 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079491 | |
| 6 OT LS 0.62E-03 1.7 -6924.6842573008 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191015205 108.4808984795 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365991096 -504.4557194010 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812291 | |
| Total charge density (r-space): 0.0000187709 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079491 | |
| 7 OT CG 0.62E-03 3.1 0.00007379 -6924.6842574777 -2.13E-06 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191014818 108.4808985182 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365989661 -504.4557192187 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812291 | |
| Total charge density (r-space): 0.0000187709 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079491 | |
| 8 OT LS 0.97E-03 1.7 -6924.6842577677 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191014607 108.4808985393 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365988860 -504.4557191176 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812291 | |
| Total charge density (r-space): 0.0000187709 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079491 | |
| 9 OT CG 0.97E-03 3.1 0.00005381 -6924.6842578104 -3.33E-07 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191013844 108.4808986156 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365985815 -504.4557187367 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812292 | |
| Total charge density (r-space): 0.0000187708 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079490 | |
| 10 OT LS 0.17E-02 1.7 -6924.6842580652 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191013259 108.4808986741 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365983411 -504.4557184378 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812293 | |
| Total charge density (r-space): 0.0000187707 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079489 | |
| 11 OT CG 0.17E-02 3.1 0.00004599 -6924.6842581266 -3.16E-07 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191011751 108.4808988249 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365977552 -504.4557177010 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812293 | |
| Total charge density (r-space): 0.0000187707 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079489 | |
| 12 OT LS 0.93E-03 1.7 -6924.6842581602 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191012436 108.4808987564 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365980255 -504.4557180398 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812293 | |
| Total charge density (r-space): 0.0000187707 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079489 | |
| 13 OT CG 0.93E-03 3.6 0.00002829 -6924.6842582511 -1.25E-07 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191011894 108.4808988106 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365978237 -504.4557177837 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812293 | |
| Total charge density (r-space): 0.0000187707 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079488 | |
| 14 OT LS 0.12E-02 1.8 -6924.6842583097 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191011721 108.4808988279 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365977591 -504.4557177019 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812293 | |
| Total charge density (r-space): 0.0000187707 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079488 | |
| 15 OT CG 0.12E-02 3.3 0.00002630 -6924.6842583134 -6.22E-08 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191010895 108.4808989105 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365974644 -504.4557173244 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812294 | |
| Total charge density (r-space): 0.0000187706 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079488 | |
| 16 OT LS 0.13E-02 1.7 -6924.6842583712 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191010827 108.4808989173 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365974402 -504.4557172935 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812294 | |
| Total charge density (r-space): 0.0000187706 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079488 | |
| 17 OT CG 0.13E-02 3.1 0.00001976 -6924.6842583715 -5.81E-08 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191010185 108.4808989815 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365972180 -504.4557170070 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812295 | |
| Total charge density (r-space): 0.0000187705 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079487 | |
| 18 OT LS 0.10E-02 1.7 -6924.6842583946 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191010331 108.4808989669 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365972689 -504.4557170726 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812295 | |
| Total charge density (r-space): 0.0000187705 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079487 | |
| 19 OT CG 0.10E-02 3.1 0.00001332 -6924.6842583968 -2.53E-08 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191010033 108.4808989967 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365971757 -504.4557169496 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812295 | |
| Total charge density (r-space): 0.0000187705 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079487 | |
| 20 OT LS 0.22E-02 1.7 -6924.6842584146 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191009683 108.4808990317 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365970649 -504.4557168036 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812295 | |
| Total charge density (r-space): 0.0000187705 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079486 | |
| 21 OT CG 0.22E-02 3.0 0.00001555 -6924.6842584220 -2.51E-08 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191008691 108.4808991309 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365967308 -504.4557163703 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812296 | |
| Total charge density (r-space): 0.0000187704 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079485 | |
| 22 OT LS 0.91E-03 1.7 -6924.6842584059 | |
| Trace(PS): 348.0000000000 | |
| Electronic density on regular grids: -239.5191009278 108.4808990722 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365969297 -504.4557166279 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812296 | |
| Total charge density (r-space): 0.0000187704 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079486 | |
| 23 OT CG 0.91E-03 3.1 0.00000823 -6924.6842584358 -1.39E-08 | |
| *** SCF run converged in 23 steps *** | |
| Electronic density on regular grids: -239.5191009278 108.4808990722 | |
| Core density on regular grids: 348.0000000000 -0.0000000000 | |
| Hard and soft densities (Lebedev): -612.9365969297 -504.4557166279 | |
| Total Rho_soft + Rho1_hard - Rho1_soft -347.9999812296 | |
| Total charge density (r-space): 0.0000187704 | |
| Total Rho_soft + Rho0_soft (g-space): 0.0000079486 | |
| Overlap energy of the core charge distribution: 0.00004281027620 | |
| Self energy of the core charge distribution: -3554.77958145173488 | |
| Core Hamiltonian energy: -3448.27477307766549 | |
| Hartree energy: 853.53857812863066 | |
| Exchange-correlation energy: -128.68082048183405 | |
| GAPW| Exc from hard and soft atomic rho1: -305.74230596149761 | |
| GAPW| local Eh = 1 center integrals: -340.74539840201498 | |
| Total energy: -6924.68425843584009 | |
| !-----------------------------------------------------------------------------! | |
| Mulliken Population Analysis | |
| # Atom Element Kind Atomic population Net charge | |
| 1 H 1 0.853155 0.146845 | |
| 2 H 1 0.853845 0.146155 | |
| 3 H 1 0.852905 0.147095 | |
| 4 H 1 0.853822 0.146178 | |
| 5 H 1 0.852910 0.147090 | |
| 6 H 1 0.863635 0.136365 | |
| 7 H 1 0.864725 0.135275 | |
| 8 H 1 0.864294 0.135706 | |
| 9 H 1 0.864749 0.135251 | |
| 10 H 1 0.864293 0.135707 | |
| 11 H 1 0.843810 0.156190 | |
| 12 H 1 0.843460 0.156540 | |
| 13 H 1 0.843345 0.156655 | |
| 14 H 1 0.843458 0.156542 | |
| 15 H 1 0.843356 0.156644 | |
| 16 H 1 0.868014 0.131986 | |
| 17 H 1 0.866471 0.133529 | |
| 18 H 1 0.867682 0.132318 | |
| 19 H 1 0.866476 0.133524 | |
| 20 H 1 0.867693 0.132307 | |
| 21 H 1 0.879877 0.120123 | |
| 22 H 1 0.882895 0.117105 | |
| 23 H 1 0.883343 0.116657 | |
| 24 H 1 0.882903 0.117097 | |
| 25 H 1 0.883316 0.116684 | |
| 26 H 1 0.879887 0.120113 | |
| 27 H 1 0.868000 0.132000 | |
| 28 H 1 0.843811 0.156189 | |
| 29 H 1 0.863632 0.136368 | |
| 30 H 1 0.853150 0.146850 | |
| 31 C 2 5.745526 0.254474 | |
| 32 C 2 5.746476 0.253524 | |
| 33 C 2 5.748438 0.251562 | |
| 34 C 2 5.746503 0.253497 | |
| 35 C 2 5.748420 0.251580 | |
| 36 C 2 6.095311 -0.095311 | |
| 37 C 2 6.097751 -0.097751 | |
| 38 C 2 6.099194 -0.099194 | |
| 39 C 2 6.097802 -0.097802 | |
| 40 C 2 6.099144 -0.099144 | |
| 41 C 2 6.105450 -0.105450 | |
| 42 C 2 6.102919 -0.102919 | |
| 43 C 2 6.104750 -0.104750 | |
| 44 C 2 6.102907 -0.102907 | |
| 45 C 2 6.104810 -0.104810 | |
| 46 C 2 6.439911 -0.439911 | |
| 47 C 2 6.439372 -0.439372 | |
| 48 C 2 6.441495 -0.441495 | |
| 49 C 2 6.439365 -0.439365 | |
| 50 C 2 6.441473 -0.441473 | |
| 51 C 2 6.439912 -0.439912 | |
| 52 C 2 6.105464 -0.105464 | |
| 53 C 2 6.095287 -0.095287 | |
| 54 C 2 5.745507 0.254493 | |
| 55 N 3 7.254336 -0.254336 | |
| 56 N 3 7.254891 -0.254891 | |
| 57 N 3 7.257115 -0.257115 | |
| 58 N 3 7.254946 -0.254946 | |
| 59 N 3 7.257011 -0.257011 | |
| 60 N 3 7.245694 -0.245694 | |
| 61 N 3 7.244480 -0.244480 | |
| 62 N 3 7.247607 -0.247607 | |
| 63 N 3 7.244468 -0.244468 | |
| 64 N 3 7.247539 -0.247539 | |
| 65 N 3 7.245499 -0.245499 | |
| 66 N 3 7.254241 -0.254241 | |
| 67 Zn 4 29.599632 0.400368 | |
| 68 Zn 4 29.598212 0.401788 | |
| 69 Zn 4 29.598231 0.401769 | |
| # Total charge 348.000000 -0.000000 | |
| !-----------------------------------------------------------------------------! | |
| !-----------------------------------------------------------------------------! | |
| Hirshfeld Charges | |
| #Atom Element Kind Ref Charge Population Net charge | |
| 1 H 1 1.000 0.815 0.185 | |
| 2 H 1 1.000 0.814 0.186 | |
| 3 H 1 1.000 0.816 0.184 | |
| 4 H 1 1.000 0.814 0.186 | |
| 5 H 1 1.000 0.816 0.184 | |
| 6 H 1 1.000 0.805 0.195 | |
| 7 H 1 1.000 0.807 0.193 | |
| 8 H 1 1.000 0.806 0.194 | |
| 9 H 1 1.000 0.807 0.193 | |
| 10 H 1 1.000 0.805 0.195 | |
| 11 H 1 1.000 0.827 0.173 | |
| 12 H 1 1.000 0.827 0.173 | |
| 13 H 1 1.000 0.827 0.173 | |
| 14 H 1 1.000 0.827 0.173 | |
| 15 H 1 1.000 0.827 0.173 | |
| 16 H 1 1.000 0.804 0.196 | |
| 17 H 1 1.000 0.804 0.196 | |
| 18 H 1 1.000 0.804 0.196 | |
| 19 H 1 1.000 0.804 0.196 | |
| 20 H 1 1.000 0.804 0.196 | |
| 21 H 1 1.000 0.806 0.194 | |
| 22 H 1 1.000 0.806 0.194 | |
| 23 H 1 1.000 0.806 0.194 | |
| 24 H 1 1.000 0.806 0.194 | |
| 25 H 1 1.000 0.806 0.194 | |
| 26 H 1 1.000 0.806 0.194 | |
| 27 H 1 1.000 0.804 0.196 | |
| 28 H 1 1.000 0.827 0.173 | |
| 29 H 1 1.000 0.805 0.195 | |
| 30 H 1 1.000 0.815 0.185 | |
| 31 C 2 6.000 5.788 0.212 | |
| 32 C 2 6.000 5.789 0.211 | |
| 33 C 2 6.000 5.789 0.211 | |
| 34 C 2 6.000 5.789 0.211 | |
| 35 C 2 6.000 5.789 0.211 | |
| 36 C 2 6.000 6.102 -0.102 | |
| 37 C 2 6.000 6.102 -0.102 | |
| 38 C 2 6.000 6.102 -0.102 | |
| 39 C 2 6.000 6.102 -0.102 | |
| 40 C 2 6.000 6.102 -0.102 | |
| 41 C 2 6.000 6.107 -0.107 | |
| 42 C 2 6.000 6.108 -0.108 | |
| 43 C 2 6.000 6.108 -0.108 | |
| 44 C 2 6.000 6.108 -0.108 | |
| 45 C 2 6.000 6.108 -0.108 | |
| 46 C 2 6.000 6.459 -0.459 | |
| 47 C 2 6.000 6.459 -0.459 | |
| 48 C 2 6.000 6.459 -0.459 | |
| 49 C 2 6.000 6.459 -0.459 | |
| 50 C 2 6.000 6.459 -0.459 | |
| 51 C 2 6.000 6.459 -0.459 | |
| 52 C 2 6.000 6.107 -0.107 | |
| 53 C 2 6.000 6.102 -0.102 | |
| 54 C 2 6.000 5.788 0.212 | |
| 55 N 3 7.000 6.861 0.139 | |
| 56 N 3 7.000 6.861 0.139 | |
| 57 N 3 7.000 6.862 0.138 | |
| 58 N 3 7.000 6.861 0.139 | |
| 59 N 3 7.000 6.862 0.138 | |
| 60 N 3 7.000 6.858 0.142 | |
| 61 N 3 7.000 6.859 0.141 | |
| 62 N 3 7.000 6.861 0.139 | |
| 63 N 3 7.000 6.859 0.141 | |
| 64 N 3 7.000 6.861 0.139 | |
| 65 N 3 7.000 6.858 0.142 | |
| 66 N 3 7.000 6.861 0.139 | |
| 67 Zn 4 30.000 31.532 -1.532 | |
| 68 Zn 4 30.000 31.525 -1.525 | |
| 69 Zn 4 30.000 31.525 -1.525 | |
| Total Charge 0.000 | |
| !-----------------------------------------------------------------------------! | |
| Eigenvalues of the occupied subspace spin 1 | |
| --------------------------------------------- | |
| -345.47682748 -345.47682178 -345.47676178 -41.43050877 | |
| -41.43050572 -41.43049154 -36.51466861 -36.51466671 | |
| -36.51462248 -36.51385807 -36.51384235 -36.51382287 | |
| -36.51355379 -36.51354517 -36.51354288 -13.81855701 | |
| -13.81855507 -13.81852483 -13.81851439 -13.81845407 | |
| -13.81844805 -13.81823246 -13.81821912 -13.81821636 | |
| -13.81820839 -13.81815686 -13.81815589 -9.76662726 | |
| -9.76661750 -9.76659289 -9.76658709 -9.76648589 | |
| -9.76647824 -9.72685197 -9.72684808 -9.72670511 | |
| -9.72669690 -9.72667824 -9.72667303 -9.72613397 | |
| -9.72613270 -9.72590596 -9.72590574 -9.72581536 | |
| -9.72581170 -9.71280032 -9.71279283 -9.71274361 | |
| -9.71273730 -9.71271186 -9.71271114 -4.41539987 | |
| -4.41539797 -4.41536789 -2.85036887 -2.85036742 | |
| -2.85027944 -2.84880376 -2.84879900 -2.84876109 | |
| -2.84820348 -2.84816816 -2.84816611 -0.72517895 | |
| -0.72341973 -0.72329353 -0.72233238 -0.72220640 | |
| -0.72165051 -0.58601722 -0.58588499 -0.58087215 | |
| -0.57943830 -0.57828454 -0.57819286 -0.50801225 | |
| -0.50679141 -0.50676925 -0.50665351 -0.50523226 | |
| -0.50520430 -0.43224265 -0.42968185 -0.42958576 | |
| -0.42313923 -0.42312453 -0.42117685 -0.34779766 | |
| -0.34555679 -0.34548262 -0.33919312 -0.33906009 | |
| -0.33128884 -0.32468032 -0.30585828 -0.30584376 | |
| -0.30454424 -0.30445814 -0.30209565 -0.28203431 | |
| -0.27130812 -0.27112465 -0.26860651 -0.26856615 | |
| -0.26041113 -0.22441428 -0.22424898 -0.22065450 | |
| -0.21766277 -0.21759778 -0.21203919 -0.21201473 | |
| -0.21117738 -0.20739588 -0.20575284 -0.20567712 | |
| -0.20203592 -0.20184337 -0.20175687 -0.19814380 | |
| -0.19785985 -0.19763248 -0.19745596 -0.19302886 | |
| -0.19174716 -0.19173037 -0.19136310 -0.19116873 | |
| -0.18901916 -0.18778576 -0.18777089 -0.18651071 | |
| -0.16833081 -0.16507228 -0.16494953 -0.16165888 | |
| -0.16156427 -0.16131387 -0.16129950 -0.15635289 | |
| -0.15422376 -0.15421443 -0.15144546 -0.15128126 | |
| -0.14853624 -0.14794206 -0.14532138 -0.14504654 | |
| -0.14473907 -0.14468560 -0.14279781 -0.14156947 | |
| -0.14151346 -0.10108107 -0.09745127 -0.09720809 | |
| -0.08774796 -0.08763878 -0.07535714 -0.06283111 | |
| -0.05715899 -0.05705192 -0.05609758 -0.05599804 | |
| -0.05471580 -0.04180217 -0.04172141 -0.03857862 | |
| -0.00740241 -0.00724671 -0.00400202 0.00209418 | |
| 0.00326735 0.00335001 | |
| Fermi Energy [eV] : 0.091158 | |
| Lowest Eigenvalues of the unoccupied subspace spin 1 | |
| ----------------------------------------------------- | |
| Reached convergence in 145 iterations | |
| 0.18018462 0.18108553 0.18498253 0.18512932 | |
| 0.18880690 0.19055018 0.19066608 0.19187474 | |
| 0.19562087 0.19604811 0.20194424 0.20503915 | |
| 0.20549343 0.23788247 0.23819327 0.24082936 | |
| 0.24592790 0.26133487 0.26201399 0.26925967 | |
| 0.27137678 0.27161566 0.27455229 0.27681499 | |
| 0.27770267 0.27825832 0.27865586 0.28733183 | |
| 0.28813163 0.28913187 0.28927794 0.29776203 | |
| 0.29811446 0.30141447 0.31388246 0.31554330 | |
| 0.32267100 0.32281592 0.32804106 0.32994627 | |
| 0.33088116 0.33977008 0.34056673 0.34057526 | |
| 0.35351195 0.35678290 0.35696818 0.35838482 | |
| 0.36589884 0.36596777 0.36819246 0.36826742 | |
| 0.37441735 0.37535122 0.37999290 0.39114193 | |
| 0.39192347 0.40023714 0.40048075 0.40485490 | |
| 0.40915309 0.41071086 0.41419208 0.41540601 | |
| 0.41844338 0.41891313 0.42250466 0.42512382 | |
| 0.42892713 0.42945999 0.43312292 0.43938750 | |
| 0.44712281 0.45152811 0.45191607 0.46004552 | |
| 0.46126026 0.46375930 0.47014090 0.47952602 | |
| 0.48001604 0.48512254 0.48916900 0.49135793 | |
| 0.49277666 0.49351047 0.50252612 0.50307994 | |
| 0.51999316 0.52055173 0.52116288 0.52991493 | |
| 0.53049826 0.53295929 0.53782093 0.54034313 | |
| 0.54631512 0.54829879 0.55107926 0.55475100 | |
| 0.56199044 0.56212916 0.57096100 0.57214706 | |
| 0.58475535 0.58502336 0.59027935 0.59260738 | |
| 0.60078864 0.60165316 0.60549028 0.60609832 | |
| 0.61050129 0.62160112 0.62195230 0.62382898 | |
| 0.62671524 0.62687010 0.62975936 0.64082365 | |
| 0.64839000 0.64894597 0.65301174 0.65313658 | |
| 0.65411455 0.65432939 0.65599264 0.66117123 | |
| 0.66165788 0.66342041 0.67609047 0.67758988 | |
| 0.68946083 0.69189465 0.69279512 0.69820042 | |
| 0.69896612 0.70006467 0.70161809 0.70218445 | |
| 0.70450773 0.71074452 0.72936612 0.72961647 | |
| 0.73382245 0.73985436 0.74482100 0.74537472 | |
| 0.74681162 0.74742266 | |
| HOMO - LUMO gap [eV] : 4.811914 | |
| ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -6924.684258435840093 | |
| ******************************************************************************* | |
| ******************************************************************************* | |
| ** ** | |
| ** ######## ####### ####### ######## ######## ** | |
| ** ## ## # ## # ## ## ** | |
| ** ## ## ## ## ## ## ## ** | |
| ** ## ## ## ## ## ###### ## ** | |
| ** ## ## ## ## ## ## ## ** | |
| ** ## ## # ## # ## ## T.Chassaing and J.Hutter ** | |
| ** ## ####### ####### ## ## 2005 ** | |
| ** ** | |
| ** Calculation Started.. ** | |
| ******************************************************************************* | |
| ******************************************************************************* | |
| Generating initial guess | |
| nvec Convergence | |
| ----------------------------------------------------------------------------- | |
| 4.8119144 6.4718E-13 | |
| 4.8141637 5.3346E-14 | |
| 4.8364293 6.1408E-12 | |
| 6 6.1408E-12 | |
| Doing TDDFPT calculation | |
| nvec Convergence | |
| ----------------------------------------------------------------------------- | |
| KPP1 total charge density (r-space): -0.0000226810 | |
| KPP1 total charge density (g-space): -0.0000226810 | |
| KPP1 total charge density (r-space): 0.0008501219 | |
| KPP1 total charge density (g-space): 0.0008501219 | |
| KPP1 total charge density (r-space): -0.0002691746 | |
| KPP1 total charge density (g-space): 0.0001715982 | |
| KPP1 total charge density (r-space): 0.0006427453 | |
| KPP1 total charge density (g-space): -1.5556926526 | |
| KPP1 total charge density (r-space): 0.0091207066 | |
| KPP1 total charge density (g-space): 4938.3527780058 | |
| KPP1 total charge density (r-space): 0.0002126590 | |
| KPP1 total charge density (g-space): -14420257.3201026358 | |
| ********** 1.8190E+10 | |
| ********** 3.0963E+06 | |
| 4.9714949 6.6701E-02 | |
| 6 1.8190E+10 | |
| KPP1 total charge density (r-space): -0.0039578545 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0011057537 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0011574219 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 4.3826E+20 | |
| ********** 6.2389E+15 | |
| ********** 1.2496E+13 | |
| 9 4.3826E+20 | |
| KPP1 total charge density (r-space): -0.0079954133 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0017211016 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0032743433 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 4.5743E+30 | |
| ********** 8.3988E+24 | |
| ********** 6.9350E+16 | |
| 12 4.5743E+30 | |
| KPP1 total charge density (r-space): 0.0154979047 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.1374810390 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0753791031 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 4.7750E+40 | |
| ********** 1.1765E+35 | |
| ********** 2.3384E+29 | |
| 15 4.7750E+40 | |
| KPP1 total charge density (r-space): 0.1025428204 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0206866196 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0115826911 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 4.9859E+50 | |
| ********** 1.2142E+45 | |
| ********** 6.3338E+38 | |
| 18 4.9859E+50 | |
| KPP1 total charge density (r-space): -0.0191436417 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.2480869646 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0924982434 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 5.2073E+60 | |
| ********** 1.2542E+55 | |
| ********** 1.4644E+48 | |
| 21 5.2073E+60 | |
| KPP1 total charge density (r-space): 0.0225802861 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.1684894825 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0961321930 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 5.4399E+70 | |
| ********** 1.2951E+65 | |
| ********** 1.3690E+58 | |
| 24 5.4399E+70 | |
| KPP1 total charge density (r-space): -0.3134734576 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0151048356 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0000342542 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 5.6842E+80 | |
| ********** 1.3370E+75 | |
| ********** 1.4198E+68 | |
| 27 5.6842E+80 | |
| KPP1 total charge density (r-space): -0.0178141007 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0577568836 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0018205530 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 5.9407E+90 | |
| ********** 1.3799E+85 | |
| ********** 1.4747E+78 | |
| 30 5.9407E+90 | |
| KPP1 total charge density (r-space): -0.0671525794 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0345899753 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.1052013014 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 6.2101+100 | |
| ********** 1.4240E+95 | |
| ********** 1.5319E+88 | |
| 33 6.2101+100 | |
| KPP1 total charge density (r-space): -0.2161664723 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0340562803 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0840694061 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 6.4930+110 | |
| ********** 1.4691+105 | |
| ********** 1.5912E+98 | |
| 36 6.4930+110 | |
| KPP1 total charge density (r-space): 0.0313945922 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0079361983 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0356127221 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 6.7901+120 | |
| ********** 1.5154+115 | |
| ********** 1.6529+108 | |
| 39 6.7901+120 | |
| KPP1 total charge density (r-space): -0.0487083125 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0560686509 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0012228672 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 7.1021+130 | |
| ********** 1.5629+125 | |
| ********** 1.7170+118 | |
| 42 7.1021+130 | |
| KPP1 total charge density (r-space): 0.0347827747 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0544344408 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0224921949 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 7.4298+140 | |
| ********** 1.6115+135 | |
| ********** 1.7837+128 | |
| 45 7.4298+140 | |
| KPP1 total charge density (r-space): 0.0694225815 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0783440495 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0363626420 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 7.7738+150 | |
| ********** 1.6614+145 | |
| ********** 1.8529+138 | |
| 48 7.7738+150 | |
| KPP1 total charge density (r-space): -0.0146633908 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0213225126 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0170893955 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 8.1351+160 | |
| ********** 1.7126+155 | |
| ********** 1.9249+148 | |
| 51 8.1351+160 | |
| KPP1 total charge density (r-space): -0.0318772929 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0402707544 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0190333464 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 8.5144+170 | |
| ********** 1.7651+165 | |
| ********** 1.9997+158 | |
| 54 8.5144+170 | |
| KPP1 total charge density (r-space): -0.0263884969 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0019325894 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0424907885 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 8.9127+180 | |
| ********** 1.8190+175 | |
| ********** 2.0774+168 | |
| 57 8.9127+180 | |
| KPP1 total charge density (r-space): 0.0135632015 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0543710305 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0702817738 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 9.3308+190 | |
| ********** 1.8742+185 | |
| ********** 2.1583+178 | |
| 60 9.3308+190 | |
| KPP1 total charge density (r-space): 0.0458125538 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0210002367 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0008410440 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 9.7699+200 | |
| ********** 1.9309+195 | |
| ********** 2.2422+188 | |
| 63 9.7699+200 | |
| KPP1 total charge density (r-space): 0.0965456951 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0259461987 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0150062926 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.0231+211 | |
| ********** 1.9891+205 | |
| ********** 2.3296+198 | |
| 66 1.0231+211 | |
| KPP1 total charge density (r-space): 0.0414021521 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0932316631 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0981888996 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.0715+221 | |
| ********** 2.0488+215 | |
| ********** 2.4202+208 | |
| 69 1.0715+221 | |
| KPP1 total charge density (r-space): 0.0051978130 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0682355591 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0038309898 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.1222+231 | |
| ********** 2.1100+225 | |
| ********** 2.5146+218 | |
| 72 1.1222+231 | |
| KPP1 total charge density (r-space): 0.0025601905 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.2236519709 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0503004103 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.1756+241 | |
| ********** 2.1729+235 | |
| ********** 2.6126+228 | |
| 75 1.1756+241 | |
| KPP1 total charge density (r-space): 0.0365768115 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.1456798139 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0469106450 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.2315+251 | |
| ********** 2.2374+245 | |
| ********** 2.7145+238 | |
| 78 1.2315+251 | |
| KPP1 total charge density (r-space): 0.0744989175 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0680390997 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0152012006 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.2902+261 | |
| ********** 2.3037+255 | |
| ********** 2.8205+248 | |
| 81 1.2902+261 | |
| KPP1 total charge density (r-space): -0.0374589345 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0018217495 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0439657508 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.3519+271 | |
| ********** 2.3718+265 | |
| ********** 2.9305+258 | |
| 84 1.3519+271 | |
| KPP1 total charge density (r-space): 0.0066407538 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.1565553897 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0377872003 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.4166+281 | |
| ********** 2.4417+275 | |
| ********** 3.0449+268 | |
| 87 1.4166+281 | |
| KPP1 total charge density (r-space): -0.0306375354 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0186167463 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0022251235 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.4844+291 | |
| ********** 2.5135+285 | |
| ********** 3.1639+278 | |
| 90 1.4844+291 | |
| KPP1 total charge density (r-space): -0.0363571198 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): -0.0811410117 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0351298159 | |
| KPP1 total charge density (g-space): ******************** | |
| ********** 1.5556+301 | |
| ********** 2.5872+295 | |
| ********** 3.2876+288 | |
| 93 1.5556+301 | |
| KPP1 total charge density (r-space): 0.0648396419 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0141301028 | |
| KPP1 total charge density (g-space): ******************** | |
| KPP1 total charge density (r-space): 0.0445581317 | |
| KPP1 total charge density (g-space): NaN | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| ** On entry to DLASCLS, parameter number 4 had an illegal value | |
| { 1, 1}: On entry to DSTEQR parameter number -31 had an illegal value | |
| { 0, 0}: On entry to DSTEQR parameter number -31 had an illegal value |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment