DBCSR| CPU Multiplication driver BLAS DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2021-04-20 15:26:44.787 ***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1825.gadi.nci.org ** **** ****** PROGRAM STARTED BY hm1876 ***** ** ** ** ** PROGRAM PROCESS ID 582743 **** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe rcell_c_cell/PBE/4x4x4/test/OT/HSE/AD MM CP2K| version string: CP2K version 7.1 CP2K| source code revision number: git:e635599 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Fri Sep 4 13:25:29 AEST 2020 CP2K| Program compiled on gadi-cpu-clx-0324.gadi.nci.org.au CP2K| Program compiled for Linux-x86-64-intel-nci CP2K| Data directory path /apps/cp2k/7.1.0/data CP2K| Input file name si-s-01.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_pob GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name si-s-01 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type GEO_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 48 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 197732500 197732500 197732500 197732500 MEMORY| MemFree 155425908 155425908 155426524 155426511 MEMORY| Buffers 4 4 4 4 MEMORY| Cached 27518500 27518492 27518500 27518492 MEMORY| Slab 5853840 5853840 5853840 5853840 MEMORY| SReclaimable 820700 820700 820700 820700 MEMORY| MemLikelyFree 183765112 183765112 183765720 183765707 *** 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]: 10251.575 CELL_TOP| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724 CELL_TOP| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724 CELL_TOP| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 10251.575 CELL| Vector a [angstrom]: 21.724 0.000 0.000 |a| = 21.724 CELL| Vector b [angstrom]: 0.000 21.724 0.000 |b| = 21.724 CELL| Vector c [angstrom]: 0.000 0.000 21.724 |c| = 21.724 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 10251.575 CELL_REF| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724 CELL_REF| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724 CELL_REF| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2019) ** ** ** ******************************************************************************* DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 2 DFT| Number of spin states 2 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)sx=0.000sc=1.000{spin polarized} FUNCTIONAL| XWPBE: FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LSD FUNCTIONAL| version} QS| Method: GAPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 175.0 QS| Multi grid cutoff [a.u.]: 1) grid level 175.0 QS| 2) grid level 58.3 QS| 3) grid level 19.4 QS| 4) grid level 6.5 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 30.0 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: P Number of atoms: 1 Orbital Basis Set pob-TZVP Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 23 Number of Cartesian basis functions: 23 Number of spherical basis functions: 22 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 52426.999233 1.321279 7863.266055 2.461758 1789.522733 4.168260 506.273002 6.315910 164.606985 7.885564 58.391919 6.761190 21.643663 2.450345 2 1 2s 99.013838 1.973202 30.550440 3.568547 5.453709 -3.017925 3 1 3s 2.650336 1.010030 1.272669 0.289728 4 1 3s 0.307241 0.294117 5 1 3s 0.110271 0.136382 6 1 2px 472.272192 11.435601 111.588828 14.837586 35.445936 16.001771 12.990777 12.829740 5.048622 6.553202 6 1 2py 472.272192 11.435601 111.588828 14.837586 35.445936 16.001771 12.990777 12.829740 5.048622 6.553202 6 1 2pz 472.272192 11.435601 111.588828 14.837586 35.445936 16.001771 12.990777 12.829740 5.048622 6.553202 7 1 3px 1.888976 3.156625 7 1 3py 1.888976 3.156625 7 1 3pz 1.888976 3.156625 8 1 3px 0.442406 0.514300 8 1 3py 0.442406 0.514300 8 1 3pz 0.442406 0.514300 9 1 3px 0.157323 0.141231 9 1 3py 0.157323 0.141231 9 1 3pz 0.157323 0.141231 10 1 3dx2 0.506130 0.499882 10 1 3dxy 0.506130 0.865821 10 1 3dxz 0.506130 0.865821 10 1 3dy2 0.506130 0.499882 10 1 3dyz 0.506130 0.865821 10 1 3dz2 0.506130 0.499882 Auxiliary Fit Basis Set GTH-def2-QZVP Number of orbital shell sets: 20 Number of orbital shells: 21 Number of primitive Cartesian functions: 25 Number of Cartesian basis functions: 87 Number of spherical basis functions: 71 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 3.338153 0.070371 1.833920 -0.349206 0.688532 -0.062221 0.372377 0.229985 0.166131 0.092364 0.075778 0.009125 1 2 3px 3.338153 -0.086704 1.833920 -0.124680 0.688532 0.120237 0.372377 0.175425 0.166131 0.058965 0.075778 0.011013 1 2 3py 3.338153 -0.086704 1.833920 -0.124680 0.688532 0.120237 0.372377 0.175425 0.166131 0.058965 0.075778 0.011013 1 2 3pz 3.338153 -0.086704 1.833920 -0.124680 0.688532 0.120237 0.372377 0.175425 0.166131 0.058965 0.075778 0.011013 2 1 1s 6.964456 3.055452 3 1 1s 3.219809 1.713100 4 1 1s 1.466994 0.950017 5 1 1s 0.477654 0.409492 6 1 1s 0.216378 0.226110 7 1 1s 0.090236 0.117340 8 1 1px 4.962479 10.557557 8 1 1py 4.962479 10.557557 8 1 1pz 4.962479 10.557557 9 1 1px 2.300291 4.038021 9 1 1py 2.300291 4.038021 9 1 1pz 2.300291 4.038021 10 1 1px 1.063440 1.539329 10 1 1py 1.063440 1.539329 10 1 1pz 1.063440 1.539329 11 1 1px 0.450222 0.525682 11 1 1py 0.450222 0.525682 11 1 1pz 0.450222 0.525682 12 1 1px 0.182673 0.170228 12 1 1py 0.182673 0.170228 12 1 1pz 0.182673 0.170228 13 1 1px 0.071610 0.052803 13 1 1py 0.071610 0.052803 13 1 1pz 0.071610 0.052803 14 1 1dx2 3.343000 13.603420 14 1 1dxy 3.343000 23.561815 14 1 1dxz 3.343000 23.561815 14 1 1dy2 3.343000 13.603420 14 1 1dyz 3.343000 23.561815 14 1 1dz2 3.343000 13.603420 15 1 1dx2 0.807000 1.130936 15 1 1dxy 0.807000 1.958839 15 1 1dxz 0.807000 1.958839 15 1 1dy2 0.807000 1.130936 15 1 1dyz 0.807000 1.958839 15 1 1dz2 0.807000 1.130936 16 1 1dx2 0.365000 0.282112 16 1 1dxy 0.365000 0.488633 16 1 1dxz 0.365000 0.488633 16 1 1dy2 0.365000 0.282112 16 1 1dyz 0.365000 0.488633 16 1 1dz2 0.365000 0.282112 17 1 1dx2 0.154000 0.062312 17 1 1dxy 0.154000 0.107927 17 1 1dxz 0.154000 0.107927 17 1 1dy2 0.154000 0.062312 17 1 1dyz 0.154000 0.107927 17 1 1dz2 0.154000 0.062312 18 1 1fx3 0.280000 0.083958 18 1 1fx2y 0.280000 0.187735 18 1 1fx2z 0.280000 0.187735 18 1 1fxy2 0.280000 0.187735 18 1 1fxyz 0.280000 0.325166 18 1 1fxz2 0.280000 0.187735 18 1 1fy3 0.280000 0.083958 18 1 1fy2z 0.280000 0.187735 18 1 1fyz2 0.280000 0.187735 18 1 1fz3 0.280000 0.083958 19 1 1fx3 0.703000 0.666199 19 1 1fx2y 0.703000 1.489666 19 1 1fx2z 0.703000 1.489666 19 1 1fxy2 0.703000 1.489666 19 1 1fxyz 0.703000 2.580177 19 1 1fxz2 0.703000 1.489666 19 1 1fy3 0.703000 0.666199 19 1 1fy2z 0.703000 1.489666 19 1 1fyz2 0.703000 1.489666 19 1 1fz3 0.703000 0.666199 20 1 1gx4 0.597000 0.269380 20 1 1gx3y 0.597000 0.712712 20 1 1gx3z 0.597000 0.712712 20 1 1gx2y2 0.597000 0.920107 20 1 1gx2yz 0.597000 1.593672 20 1 1gx2z2 0.597000 0.920107 20 1 1gxy3 0.597000 0.712712 20 1 1gxy2z 0.597000 1.593672 20 1 1gxyz2 0.597000 1.593672 20 1 1gxz3 0.597000 0.712712 20 1 1gy4 0.597000 0.269380 20 1 1gy3z 0.597000 0.712712 20 1 1gy2z2 0.597000 0.920107 20 1 1gyz3 0.597000 0.712712 20 1 1gz4 0.597000 0.269380 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 pob-TZVP_soft Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 8 Number of Cartesian basis functions: 23 Number of spherical basis functions: 22 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 2s 3 1 3s 2.650336 1.010030 1.272669 0.289728 4 1 3s 0.307241 0.294117 5 1 3s 0.110271 0.136382 6 1 2px 6 1 2py 6 1 2pz 7 1 3px 1.888976 3.156625 7 1 3py 1.888976 3.156625 7 1 3pz 1.888976 3.156625 8 1 3px 0.442406 0.514300 8 1 3py 0.442406 0.514300 8 1 3pz 0.442406 0.514300 9 1 3px 0.157323 0.141231 9 1 3py 0.157323 0.141231 9 1 3pz 0.157323 0.141231 10 1 3dx2 0.506130 0.499882 10 1 3dxy 0.506130 0.865821 10 1 3dxz 0.506130 0.865821 10 1 3dy2 0.506130 0.499882 10 1 3dyz 0.506130 0.865821 10 1 3dz2 0.506130 0.499882 AE Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 2.704164 Electronic configuration (s p d ...): 6 9 0 2. Atomic kind: Si Number of atoms: 511 Orbital Basis Set pob-TZVP Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 23 Number of Cartesian basis functions: 23 Number of spherical basis functions: 22 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 44773.358078 1.202149 6717.199210 2.239250 1528.896033 3.789230 432.547466 5.729998 140.615052 7.113534 49.857637 6.030953 18.434975 2.128445 2 1 2s 86.533886 1.536501 26.624607 2.821403 4.495306 -2.560153 3 1 3s 2.103505 0.872313 1.010609 0.229953 4 1 3s 0.742244 0.569928 5 1 3s 0.216076 0.225874 6 1 2px 394.475036 9.456760 93.137683 12.171647 29.519609 12.964511 10.781664 10.221548 4.162657 5.124066 6 1 2py 394.475036 9.456760 93.137683 12.171647 29.519609 12.964511 10.781664 10.221548 4.162657 5.124066 6 1 2pz 394.475036 9.456760 93.137683 12.171647 29.519609 12.964511 10.781664 10.221548 4.162657 5.124066 7 1 3px 1.449932 2.267904 7 1 3py 1.449932 2.267904 7 1 3pz 1.449932 2.267904 8 1 3px 0.594929 0.744768 8 1 3py 0.594929 0.744768 8 1 3pz 0.594929 0.744768 9 1 3px 0.114679 0.095125 9 1 3py 0.114679 0.095125 9 1 3pz 0.114679 0.095125 10 1 3dx2 0.507409 0.502095 10 1 3dxy 0.507409 0.869655 10 1 3dxz 0.507409 0.869655 10 1 3dy2 0.507409 0.502095 10 1 3dyz 0.507409 0.869655 10 1 3dz2 0.507409 0.502095 Auxiliary Fit Basis Set GTH-def2-QZVP Number of orbital shell sets: 19 Number of orbital shells: 20 Number of primitive Cartesian functions: 22 Number of Cartesian basis functions: 84 Number of spherical basis functions: 68 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 1.256768 0.294045 0.506394 -0.015884 0.238884 -0.207657 0.087337 -0.036225 1 2 3px 1.256768 0.152274 0.506394 -0.154145 0.238884 -0.115581 0.087337 -0.028372 1 2 3py 1.256768 0.152274 0.506394 -0.154145 0.238884 -0.115581 0.087337 -0.028372 1 2 3pz 1.256768 0.152274 0.506394 -0.154145 0.238884 -0.115581 0.087337 -0.028372 2 1 1s 5.725751 2.638059 3 1 1s 2.614652 1.465448 4 1 1s 1.175783 0.804740 5 1 1s 0.354323 0.327310 6 1 1s 0.162483 0.182397 7 1 1s 0.068332 0.095253 8 1 1px 2.009696 3.410776 8 1 1py 2.009696 3.410776 8 1 1pz 2.009696 3.410776 9 1 1px 0.923372 1.290212 9 1 1py 0.923372 1.290212 9 1 1pz 0.923372 1.290212 10 1 1px 0.345157 0.377104 10 1 1py 0.345157 0.377104 10 1 1pz 0.345157 0.377104 11 1 1px 0.136568 0.118339 11 1 1py 0.136568 0.118339 11 1 1pz 0.136568 0.118339 12 1 1px 0.052987 0.036237 12 1 1py 0.052987 0.036237 12 1 1pz 0.052987 0.036237 13 1 1dx2 2.645000 9.029306 13 1 1dxy 2.645000 15.639217 13 1 1dxz 2.645000 15.639217 13 1 1dy2 2.645000 9.029306 13 1 1dyz 2.645000 15.639217 13 1 1dz2 2.645000 9.029306 14 1 1dx2 0.608000 0.689034 14 1 1dxy 0.608000 1.193442 14 1 1dxz 0.608000 1.193442 14 1 1dy2 0.608000 0.689034 14 1 1dyz 0.608000 1.193442 14 1 1dz2 0.608000 0.689034 15 1 1dx2 0.272000 0.168618 15 1 1dxy 0.272000 0.292056 15 1 1dxz 0.272000 0.292056 15 1 1dy2 0.272000 0.168618 15 1 1dyz 0.272000 0.292056 15 1 1dz2 0.272000 0.168618 16 1 1dx2 0.113000 0.036249 16 1 1dxy 0.113000 0.062785 16 1 1dxz 0.113000 0.062785 16 1 1dy2 0.113000 0.036249 16 1 1dyz 0.113000 0.062785 16 1 1dz2 0.113000 0.036249 17 1 1fx3 0.212000 0.044896 17 1 1fx2y 0.212000 0.100391 17 1 1fx2z 0.212000 0.100391 17 1 1fxy2 0.212000 0.100391 17 1 1fxyz 0.212000 0.173882 17 1 1fxz2 0.212000 0.100391 17 1 1fy3 0.212000 0.044896 17 1 1fy2z 0.212000 0.100391 17 1 1fyz2 0.212000 0.100391 17 1 1fz3 0.212000 0.044896 18 1 1fx3 0.541000 0.369529 18 1 1fx2y 0.541000 0.826292 18 1 1fx2z 0.541000 0.826292 18 1 1fxy2 0.541000 0.826292 18 1 1fxyz 0.541000 1.431179 18 1 1fxz2 0.541000 0.826292 18 1 1fy3 0.541000 0.369529 18 1 1fy2z 0.541000 0.826292 18 1 1fyz2 0.541000 0.826292 18 1 1fz3 0.541000 0.369529 19 1 1gx4 0.461000 0.132316 19 1 1gx3y 0.461000 0.350076 19 1 1gx3z 0.461000 0.350076 19 1 1gx2y2 0.461000 0.451946 19 1 1gx2yz 0.461000 0.782793 19 1 1gx2z2 0.461000 0.451946 19 1 1gxy3 0.461000 0.350076 19 1 1gxy2z 0.461000 0.782793 19 1 1gxyz2 0.461000 0.782793 19 1 1gxz3 0.461000 0.350076 19 1 1gy4 0.461000 0.132316 19 1 1gy3z 0.461000 0.350076 19 1 1gy2z2 0.461000 0.451946 19 1 1gyz3 0.461000 0.350076 19 1 1gz4 0.461000 0.132316 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 pob-TZVP_soft Number of orbital shell sets: 10 Number of orbital shells: 10 Number of primitive Cartesian functions: 9 Number of Cartesian basis functions: 23 Number of spherical basis functions: 22 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 2 1 2s 3 1 3s 2.103505 0.872313 1.010609 0.229953 4 1 3s 0.742244 0.569928 5 1 3s 0.216076 0.225874 6 1 2px 4.162657 5.124066 6 1 2py 4.162657 5.124066 6 1 2pz 4.162657 5.124066 7 1 3px 1.449932 2.267904 7 1 3py 1.449932 2.267904 7 1 3pz 1.449932 2.267904 8 1 3px 0.594929 0.744768 8 1 3py 0.594929 0.744768 8 1 3pz 0.594929 0.744768 9 1 3px 0.114679 0.095125 9 1 3py 0.114679 0.095125 9 1 3pz 0.114679 0.095125 10 1 3dx2 0.507409 0.502095 10 1 3dxy 0.507409 0.869655 10 1 3dxz 0.507409 0.869655 10 1 3dy2 0.507409 0.502095 10 1 3dyz 0.507409 0.869655 10 1 3dz2 0.507409 0.502095 AE Potential information for ALL Description: All-electron potential Krack, Parrinello, PCCP 2, 2105 (2000) Gaussian exponent of the core charge distribution: 2.582645 Electronic configuration (s p d ...): 6 8 0 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 512 - Shell sets: 5120 - Shells: 5120 - Primitive Cartesian functions: 11776 - Cartesian basis functions: 11776 - Spherical basis functions: 11264 Maximum angular momentum of the orbital basis functions: 2 AUX_FIT ADMM-Basis: Total number of - Shell sets: 9729 - Shells: 10241 - Primitive Cartesian functions: 11267 - Cartesian basis functions: 43011 - Spherical basis functions: 34819 Maximum angular momentum 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 p 15 0.678860 0.678860 0.678860 15.00 30.9738 2 2 Si 14 2.036580 2.036580 4.752020 14.00 28.0855 3 2 Si 14 4.752020 2.036580 2.036580 14.00 28.0855 4 2 Si 14 2.036580 4.752020 2.036580 14.00 28.0855 5 2 Si 14 0.678860 3.394300 3.394300 14.00 28.0855 6 2 Si 14 3.394300 0.678860 3.394300 14.00 28.0855 7 2 Si 14 3.394300 3.394300 0.678860 14.00 28.0855 8 2 Si 14 4.752020 4.752020 4.752020 14.00 28.0855 9 2 Si 14 0.678860 0.678860 6.109740 14.00 28.0855 10 2 Si 14 2.036580 2.036580 10.182900 14.00 28.0855 11 2 Si 14 4.752020 2.036580 7.467460 14.00 28.0855 12 2 Si 14 2.036580 4.752020 7.467460 14.00 28.0855 13 2 Si 14 0.678860 3.394300 8.825180 14.00 28.0855 14 2 Si 14 3.394300 0.678860 8.825180 14.00 28.0855 15 2 Si 14 3.394300 3.394300 6.109740 14.00 28.0855 16 2 Si 14 4.752020 4.752020 10.182900 14.00 28.0855 17 2 Si 14 0.678860 0.678860 11.540620 14.00 28.0855 18 2 Si 14 2.036580 2.036580 15.613780 14.00 28.0855 19 2 Si 14 4.752020 2.036580 12.898340 14.00 28.0855 20 2 Si 14 2.036580 4.752020 12.898340 14.00 28.0855 21 2 Si 14 0.678860 3.394300 14.256060 14.00 28.0855 22 2 Si 14 3.394300 0.678860 14.256060 14.00 28.0855 23 2 Si 14 3.394300 3.394300 11.540620 14.00 28.0855 24 2 Si 14 4.752020 4.752020 15.613780 14.00 28.0855 25 2 Si 14 0.678860 0.678860 16.971500 14.00 28.0855 26 2 Si 14 2.036580 2.036580 21.044660 14.00 28.0855 27 2 Si 14 4.752020 2.036580 18.329220 14.00 28.0855 28 2 Si 14 2.036580 4.752020 18.329220 14.00 28.0855 29 2 Si 14 0.678860 3.394300 19.686940 14.00 28.0855 30 2 Si 14 3.394300 0.678860 19.686940 14.00 28.0855 31 2 Si 14 3.394300 3.394300 16.971500 14.00 28.0855 32 2 Si 14 4.752020 4.752020 21.044660 14.00 28.0855 33 2 Si 14 0.678860 6.109740 0.678860 14.00 28.0855 34 2 Si 14 2.036580 7.467460 4.752020 14.00 28.0855 35 2 Si 14 4.752020 7.467460 2.036580 14.00 28.0855 36 2 Si 14 2.036580 10.182900 2.036580 14.00 28.0855 37 2 Si 14 0.678860 8.825180 3.394300 14.00 28.0855 38 2 Si 14 3.394300 6.109740 3.394300 14.00 28.0855 39 2 Si 14 3.394300 8.825180 0.678860 14.00 28.0855 40 2 Si 14 4.752020 10.182900 4.752020 14.00 28.0855 41 2 Si 14 0.678860 6.109740 6.109740 14.00 28.0855 42 2 Si 14 2.036580 7.467460 10.182900 14.00 28.0855 43 2 Si 14 4.752020 7.467460 7.467460 14.00 28.0855 44 2 Si 14 2.036580 10.182900 7.467460 14.00 28.0855 45 2 Si 14 0.678860 8.825180 8.825180 14.00 28.0855 46 2 Si 14 3.394300 6.109740 8.825180 14.00 28.0855 47 2 Si 14 3.394300 8.825180 6.109740 14.00 28.0855 48 2 Si 14 4.752020 10.182900 10.182900 14.00 28.0855 49 2 Si 14 0.678860 6.109740 11.540620 14.00 28.0855 50 2 Si 14 2.036580 7.467460 15.613780 14.00 28.0855 51 2 Si 14 4.752020 7.467460 12.898340 14.00 28.0855 52 2 Si 14 2.036580 10.182900 12.898340 14.00 28.0855 53 2 Si 14 0.678860 8.825180 14.256060 14.00 28.0855 54 2 Si 14 3.394300 6.109740 14.256060 14.00 28.0855 55 2 Si 14 3.394300 8.825180 11.540620 14.00 28.0855 56 2 Si 14 4.752020 10.182900 15.613780 14.00 28.0855 57 2 Si 14 0.678860 6.109740 16.971500 14.00 28.0855 58 2 Si 14 2.036580 7.467460 21.044660 14.00 28.0855 59 2 Si 14 4.752020 7.467460 18.329220 14.00 28.0855 60 2 Si 14 2.036580 10.182900 18.329220 14.00 28.0855 61 2 Si 14 0.678860 8.825180 19.686940 14.00 28.0855 62 2 Si 14 3.394300 6.109740 19.686940 14.00 28.0855 63 2 Si 14 3.394300 8.825180 16.971500 14.00 28.0855 64 2 Si 14 4.752020 10.182900 21.044660 14.00 28.0855 65 2 Si 14 0.678860 11.540620 0.678860 14.00 28.0855 66 2 Si 14 2.036580 12.898340 4.752020 14.00 28.0855 67 2 Si 14 4.752020 12.898340 2.036580 14.00 28.0855 68 2 Si 14 2.036580 15.613780 2.036580 14.00 28.0855 69 2 Si 14 0.678860 14.256060 3.394300 14.00 28.0855 70 2 Si 14 3.394300 11.540620 3.394300 14.00 28.0855 71 2 Si 14 3.394300 14.256060 0.678860 14.00 28.0855 72 2 Si 14 4.752020 15.613780 4.752020 14.00 28.0855 73 2 Si 14 0.678860 11.540620 6.109740 14.00 28.0855 74 2 Si 14 2.036580 12.898340 10.182900 14.00 28.0855 75 2 Si 14 4.752020 12.898340 7.467460 14.00 28.0855 76 2 Si 14 2.036580 15.613780 7.467460 14.00 28.0855 77 2 Si 14 0.678860 14.256060 8.825180 14.00 28.0855 78 2 Si 14 3.394300 11.540620 8.825180 14.00 28.0855 79 2 Si 14 3.394300 14.256060 6.109740 14.00 28.0855 80 2 Si 14 4.752020 15.613780 10.182900 14.00 28.0855 81 2 Si 14 0.678860 11.540620 11.540620 14.00 28.0855 82 2 Si 14 2.036580 12.898340 15.613780 14.00 28.0855 83 2 Si 14 4.752020 12.898340 12.898340 14.00 28.0855 84 2 Si 14 2.036580 15.613780 12.898340 14.00 28.0855 85 2 Si 14 0.678860 14.256060 14.256060 14.00 28.0855 86 2 Si 14 3.394300 11.540620 14.256060 14.00 28.0855 87 2 Si 14 3.394300 14.256060 11.540620 14.00 28.0855 88 2 Si 14 4.752020 15.613780 15.613780 14.00 28.0855 89 2 Si 14 0.678860 11.540620 16.971500 14.00 28.0855 90 2 Si 14 2.036580 12.898340 21.044660 14.00 28.0855 91 2 Si 14 4.752020 12.898340 18.329220 14.00 28.0855 92 2 Si 14 2.036580 15.613780 18.329220 14.00 28.0855 93 2 Si 14 0.678860 14.256060 19.686940 14.00 28.0855 94 2 Si 14 3.394300 11.540620 19.686940 14.00 28.0855 95 2 Si 14 3.394300 14.256060 16.971500 14.00 28.0855 96 2 Si 14 4.752020 15.613780 21.044660 14.00 28.0855 97 2 Si 14 0.678860 16.971500 0.678860 14.00 28.0855 98 2 Si 14 2.036580 18.329220 4.752020 14.00 28.0855 99 2 Si 14 4.752020 18.329220 2.036580 14.00 28.0855 100 2 Si 14 2.036580 21.044660 2.036580 14.00 28.0855 101 2 Si 14 0.678860 19.686940 3.394300 14.00 28.0855 102 2 Si 14 3.394300 16.971500 3.394300 14.00 28.0855 103 2 Si 14 3.394300 19.686940 0.678860 14.00 28.0855 104 2 Si 14 4.752020 21.044660 4.752020 14.00 28.0855 105 2 Si 14 0.678860 16.971500 6.109740 14.00 28.0855 106 2 Si 14 2.036580 18.329220 10.182900 14.00 28.0855 107 2 Si 14 4.752020 18.329220 7.467460 14.00 28.0855 108 2 Si 14 2.036580 21.044660 7.467460 14.00 28.0855 109 2 Si 14 0.678860 19.686940 8.825180 14.00 28.0855 110 2 Si 14 3.394300 16.971500 8.825180 14.00 28.0855 111 2 Si 14 3.394300 19.686940 6.109740 14.00 28.0855 112 2 Si 14 4.752020 21.044660 10.182900 14.00 28.0855 113 2 Si 14 0.678860 16.971500 11.540620 14.00 28.0855 114 2 Si 14 2.036580 18.329220 15.613780 14.00 28.0855 115 2 Si 14 4.752020 18.329220 12.898340 14.00 28.0855 116 2 Si 14 2.036580 21.044660 12.898340 14.00 28.0855 117 2 Si 14 0.678860 19.686940 14.256060 14.00 28.0855 118 2 Si 14 3.394300 16.971500 14.256060 14.00 28.0855 119 2 Si 14 3.394300 19.686940 11.540620 14.00 28.0855 120 2 Si 14 4.752020 21.044660 15.613780 14.00 28.0855 121 2 Si 14 0.678860 16.971500 16.971500 14.00 28.0855 122 2 Si 14 2.036580 18.329220 21.044660 14.00 28.0855 123 2 Si 14 4.752020 18.329220 18.329220 14.00 28.0855 124 2 Si 14 2.036580 21.044660 18.329220 14.00 28.0855 125 2 Si 14 0.678860 19.686940 19.686940 14.00 28.0855 126 2 Si 14 3.394300 16.971500 19.686940 14.00 28.0855 127 2 Si 14 3.394300 19.686940 16.971500 14.00 28.0855 128 2 Si 14 4.752020 21.044660 21.044660 14.00 28.0855 129 2 Si 14 6.109740 0.678860 0.678860 14.00 28.0855 130 2 Si 14 7.467460 2.036580 4.752020 14.00 28.0855 131 2 Si 14 10.182900 2.036580 2.036580 14.00 28.0855 132 2 Si 14 7.467460 4.752020 2.036580 14.00 28.0855 133 2 Si 14 6.109740 3.394300 3.394300 14.00 28.0855 134 2 Si 14 8.825180 0.678860 3.394300 14.00 28.0855 135 2 Si 14 8.825180 3.394300 0.678860 14.00 28.0855 136 2 Si 14 10.182900 4.752020 4.752020 14.00 28.0855 137 2 Si 14 6.109740 0.678860 6.109740 14.00 28.0855 138 2 Si 14 7.467460 2.036580 10.182900 14.00 28.0855 139 2 Si 14 10.182900 2.036580 7.467460 14.00 28.0855 140 2 Si 14 7.467460 4.752020 7.467460 14.00 28.0855 141 2 Si 14 6.109740 3.394300 8.825180 14.00 28.0855 142 2 Si 14 8.825180 0.678860 8.825180 14.00 28.0855 143 2 Si 14 8.825180 3.394300 6.109740 14.00 28.0855 144 2 Si 14 10.182900 4.752020 10.182900 14.00 28.0855 145 2 Si 14 6.109740 0.678860 11.540620 14.00 28.0855 146 2 Si 14 7.467460 2.036580 15.613780 14.00 28.0855 147 2 Si 14 10.182900 2.036580 12.898340 14.00 28.0855 148 2 Si 14 7.467460 4.752020 12.898340 14.00 28.0855 149 2 Si 14 6.109740 3.394300 14.256060 14.00 28.0855 150 2 Si 14 8.825180 0.678860 14.256060 14.00 28.0855 151 2 Si 14 8.825180 3.394300 11.540620 14.00 28.0855 152 2 Si 14 10.182900 4.752020 15.613780 14.00 28.0855 153 2 Si 14 6.109740 0.678860 16.971500 14.00 28.0855 154 2 Si 14 7.467460 2.036580 21.044660 14.00 28.0855 155 2 Si 14 10.182900 2.036580 18.329220 14.00 28.0855 156 2 Si 14 7.467460 4.752020 18.329220 14.00 28.0855 157 2 Si 14 6.109740 3.394300 19.686940 14.00 28.0855 158 2 Si 14 8.825180 0.678860 19.686940 14.00 28.0855 159 2 Si 14 8.825180 3.394300 16.971500 14.00 28.0855 160 2 Si 14 10.182900 4.752020 21.044660 14.00 28.0855 161 2 Si 14 6.109740 6.109740 0.678860 14.00 28.0855 162 2 Si 14 7.467460 7.467460 4.752020 14.00 28.0855 163 2 Si 14 10.182900 7.467460 2.036580 14.00 28.0855 164 2 Si 14 7.467460 10.182900 2.036580 14.00 28.0855 165 2 Si 14 6.109740 8.825180 3.394300 14.00 28.0855 166 2 Si 14 8.825180 6.109740 3.394300 14.00 28.0855 167 2 Si 14 8.825180 8.825180 0.678860 14.00 28.0855 168 2 Si 14 10.182900 10.182900 4.752020 14.00 28.0855 169 2 Si 14 6.109740 6.109740 6.109740 14.00 28.0855 170 2 Si 14 7.467460 7.467460 10.182900 14.00 28.0855 171 2 Si 14 10.182900 7.467460 7.467460 14.00 28.0855 172 2 Si 14 7.467460 10.182900 7.467460 14.00 28.0855 173 2 Si 14 6.109740 8.825180 8.825180 14.00 28.0855 174 2 Si 14 8.825180 6.109740 8.825180 14.00 28.0855 175 2 Si 14 8.825180 8.825180 6.109740 14.00 28.0855 176 2 Si 14 10.182900 10.182900 10.182900 14.00 28.0855 177 2 Si 14 6.109740 6.109740 11.540620 14.00 28.0855 178 2 Si 14 7.467460 7.467460 15.613780 14.00 28.0855 179 2 Si 14 10.182900 7.467460 12.898340 14.00 28.0855 180 2 Si 14 7.467460 10.182900 12.898340 14.00 28.0855 181 2 Si 14 6.109740 8.825180 14.256060 14.00 28.0855 182 2 Si 14 8.825180 6.109740 14.256060 14.00 28.0855 183 2 Si 14 8.825180 8.825180 11.540620 14.00 28.0855 184 2 Si 14 10.182900 10.182900 15.613780 14.00 28.0855 185 2 Si 14 6.109740 6.109740 16.971500 14.00 28.0855 186 2 Si 14 7.467460 7.467460 21.044660 14.00 28.0855 187 2 Si 14 10.182900 7.467460 18.329220 14.00 28.0855 188 2 Si 14 7.467460 10.182900 18.329220 14.00 28.0855 189 2 Si 14 6.109740 8.825180 19.686940 14.00 28.0855 190 2 Si 14 8.825180 6.109740 19.686940 14.00 28.0855 191 2 Si 14 8.825180 8.825180 16.971500 14.00 28.0855 192 2 Si 14 10.182900 10.182900 21.044660 14.00 28.0855 193 2 Si 14 6.109740 11.540620 0.678860 14.00 28.0855 194 2 Si 14 7.467460 12.898340 4.752020 14.00 28.0855 195 2 Si 14 10.182900 12.898340 2.036580 14.00 28.0855 196 2 Si 14 7.467460 15.613780 2.036580 14.00 28.0855 197 2 Si 14 6.109740 14.256060 3.394300 14.00 28.0855 198 2 Si 14 8.825180 11.540620 3.394300 14.00 28.0855 199 2 Si 14 8.825180 14.256060 0.678860 14.00 28.0855 200 2 Si 14 10.182900 15.613780 4.752020 14.00 28.0855 201 2 Si 14 6.109740 11.540620 6.109740 14.00 28.0855 202 2 Si 14 7.467460 12.898340 10.182900 14.00 28.0855 203 2 Si 14 10.182900 12.898340 7.467460 14.00 28.0855 204 2 Si 14 7.467460 15.613780 7.467460 14.00 28.0855 205 2 Si 14 6.109740 14.256060 8.825180 14.00 28.0855 206 2 Si 14 8.825180 11.540620 8.825180 14.00 28.0855 207 2 Si 14 8.825180 14.256060 6.109740 14.00 28.0855 208 2 Si 14 10.182900 15.613780 10.182900 14.00 28.0855 209 2 Si 14 6.109740 11.540620 11.540620 14.00 28.0855 210 2 Si 14 7.467460 12.898340 15.613780 14.00 28.0855 211 2 Si 14 10.182900 12.898340 12.898340 14.00 28.0855 212 2 Si 14 7.467460 15.613780 12.898340 14.00 28.0855 213 2 Si 14 6.109740 14.256060 14.256060 14.00 28.0855 214 2 Si 14 8.825180 11.540620 14.256060 14.00 28.0855 215 2 Si 14 8.825180 14.256060 11.540620 14.00 28.0855 216 2 Si 14 10.182900 15.613780 15.613780 14.00 28.0855 217 2 Si 14 6.109740 11.540620 16.971500 14.00 28.0855 218 2 Si 14 7.467460 12.898340 21.044660 14.00 28.0855 219 2 Si 14 10.182900 12.898340 18.329220 14.00 28.0855 220 2 Si 14 7.467460 15.613780 18.329220 14.00 28.0855 221 2 Si 14 6.109740 14.256060 19.686940 14.00 28.0855 222 2 Si 14 8.825180 11.540620 19.686940 14.00 28.0855 223 2 Si 14 8.825180 14.256060 16.971500 14.00 28.0855 224 2 Si 14 10.182900 15.613780 21.044660 14.00 28.0855 225 2 Si 14 6.109740 16.971500 0.678860 14.00 28.0855 226 2 Si 14 7.467460 18.329220 4.752020 14.00 28.0855 227 2 Si 14 10.182900 18.329220 2.036580 14.00 28.0855 228 2 Si 14 7.467460 21.044660 2.036580 14.00 28.0855 229 2 Si 14 6.109740 19.686940 3.394300 14.00 28.0855 230 2 Si 14 8.825180 16.971500 3.394300 14.00 28.0855 231 2 Si 14 8.825180 19.686940 0.678860 14.00 28.0855 232 2 Si 14 10.182900 21.044660 4.752020 14.00 28.0855 233 2 Si 14 6.109740 16.971500 6.109740 14.00 28.0855 234 2 Si 14 7.467460 18.329220 10.182900 14.00 28.0855 235 2 Si 14 10.182900 18.329220 7.467460 14.00 28.0855 236 2 Si 14 7.467460 21.044660 7.467460 14.00 28.0855 237 2 Si 14 6.109740 19.686940 8.825180 14.00 28.0855 238 2 Si 14 8.825180 16.971500 8.825180 14.00 28.0855 239 2 Si 14 8.825180 19.686940 6.109740 14.00 28.0855 240 2 Si 14 10.182900 21.044660 10.182900 14.00 28.0855 241 2 Si 14 6.109740 16.971500 11.540620 14.00 28.0855 242 2 Si 14 7.467460 18.329220 15.613780 14.00 28.0855 243 2 Si 14 10.182900 18.329220 12.898340 14.00 28.0855 244 2 Si 14 7.467460 21.044660 12.898340 14.00 28.0855 245 2 Si 14 6.109740 19.686940 14.256060 14.00 28.0855 246 2 Si 14 8.825180 16.971500 14.256060 14.00 28.0855 247 2 Si 14 8.825180 19.686940 11.540620 14.00 28.0855 248 2 Si 14 10.182900 21.044660 15.613780 14.00 28.0855 249 2 Si 14 6.109740 16.971500 16.971500 14.00 28.0855 250 2 Si 14 7.467460 18.329220 21.044660 14.00 28.0855 251 2 Si 14 10.182900 18.329220 18.329220 14.00 28.0855 252 2 Si 14 7.467460 21.044660 18.329220 14.00 28.0855 253 2 Si 14 6.109740 19.686940 19.686940 14.00 28.0855 254 2 Si 14 8.825180 16.971500 19.686940 14.00 28.0855 255 2 Si 14 8.825180 19.686940 16.971500 14.00 28.0855 256 2 Si 14 10.182900 21.044660 21.044660 14.00 28.0855 257 2 Si 14 11.540620 0.678860 0.678860 14.00 28.0855 258 2 Si 14 12.898340 2.036580 4.752020 14.00 28.0855 259 2 Si 14 15.613780 2.036580 2.036580 14.00 28.0855 260 2 Si 14 12.898340 4.752020 2.036580 14.00 28.0855 261 2 Si 14 11.540620 3.394300 3.394300 14.00 28.0855 262 2 Si 14 14.256060 0.678860 3.394300 14.00 28.0855 263 2 Si 14 14.256060 3.394300 0.678860 14.00 28.0855 264 2 Si 14 15.613780 4.752020 4.752020 14.00 28.0855 265 2 Si 14 11.540620 0.678860 6.109740 14.00 28.0855 266 2 Si 14 12.898340 2.036580 10.182900 14.00 28.0855 267 2 Si 14 15.613780 2.036580 7.467460 14.00 28.0855 268 2 Si 14 12.898340 4.752020 7.467460 14.00 28.0855 269 2 Si 14 11.540620 3.394300 8.825180 14.00 28.0855 270 2 Si 14 14.256060 0.678860 8.825180 14.00 28.0855 271 2 Si 14 14.256060 3.394300 6.109740 14.00 28.0855 272 2 Si 14 15.613780 4.752020 10.182900 14.00 28.0855 273 2 Si 14 11.540620 0.678860 11.540620 14.00 28.0855 274 2 Si 14 12.898340 2.036580 15.613780 14.00 28.0855 275 2 Si 14 15.613780 2.036580 12.898340 14.00 28.0855 276 2 Si 14 12.898340 4.752020 12.898340 14.00 28.0855 277 2 Si 14 11.540620 3.394300 14.256060 14.00 28.0855 278 2 Si 14 14.256060 0.678860 14.256060 14.00 28.0855 279 2 Si 14 14.256060 3.394300 11.540620 14.00 28.0855 280 2 Si 14 15.613780 4.752020 15.613780 14.00 28.0855 281 2 Si 14 11.540620 0.678860 16.971500 14.00 28.0855 282 2 Si 14 12.898340 2.036580 21.044660 14.00 28.0855 283 2 Si 14 15.613780 2.036580 18.329220 14.00 28.0855 284 2 Si 14 12.898340 4.752020 18.329220 14.00 28.0855 285 2 Si 14 11.540620 3.394300 19.686940 14.00 28.0855 286 2 Si 14 14.256060 0.678860 19.686940 14.00 28.0855 287 2 Si 14 14.256060 3.394300 16.971500 14.00 28.0855 288 2 Si 14 15.613780 4.752020 21.044660 14.00 28.0855 289 2 Si 14 11.540620 6.109740 0.678860 14.00 28.0855 290 2 Si 14 12.898340 7.467460 4.752020 14.00 28.0855 291 2 Si 14 15.613780 7.467460 2.036580 14.00 28.0855 292 2 Si 14 12.898340 10.182900 2.036580 14.00 28.0855 293 2 Si 14 11.540620 8.825180 3.394300 14.00 28.0855 294 2 Si 14 14.256060 6.109740 3.394300 14.00 28.0855 295 2 Si 14 14.256060 8.825180 0.678860 14.00 28.0855 296 2 Si 14 15.613780 10.182900 4.752020 14.00 28.0855 297 2 Si 14 11.540620 6.109740 6.109740 14.00 28.0855 298 2 Si 14 12.898340 7.467460 10.182900 14.00 28.0855 299 2 Si 14 15.613780 7.467460 7.467460 14.00 28.0855 300 2 Si 14 12.898340 10.182900 7.467460 14.00 28.0855 301 2 Si 14 11.540620 8.825180 8.825180 14.00 28.0855 302 2 Si 14 14.256060 6.109740 8.825180 14.00 28.0855 303 2 Si 14 14.256060 8.825180 6.109740 14.00 28.0855 304 2 Si 14 15.613780 10.182900 10.182900 14.00 28.0855 305 2 Si 14 11.540620 6.109740 11.540620 14.00 28.0855 306 2 Si 14 12.898340 7.467460 15.613780 14.00 28.0855 307 2 Si 14 15.613780 7.467460 12.898340 14.00 28.0855 308 2 Si 14 12.898340 10.182900 12.898340 14.00 28.0855 309 2 Si 14 11.540620 8.825180 14.256060 14.00 28.0855 310 2 Si 14 14.256060 6.109740 14.256060 14.00 28.0855 311 2 Si 14 14.256060 8.825180 11.540620 14.00 28.0855 312 2 Si 14 15.613780 10.182900 15.613780 14.00 28.0855 313 2 Si 14 11.540620 6.109740 16.971500 14.00 28.0855 314 2 Si 14 12.898340 7.467460 21.044660 14.00 28.0855 315 2 Si 14 15.613780 7.467460 18.329220 14.00 28.0855 316 2 Si 14 12.898340 10.182900 18.329220 14.00 28.0855 317 2 Si 14 11.540620 8.825180 19.686940 14.00 28.0855 318 2 Si 14 14.256060 6.109740 19.686940 14.00 28.0855 319 2 Si 14 14.256060 8.825180 16.971500 14.00 28.0855 320 2 Si 14 15.613780 10.182900 21.044660 14.00 28.0855 321 2 Si 14 11.540620 11.540620 0.678860 14.00 28.0855 322 2 Si 14 12.898340 12.898340 4.752020 14.00 28.0855 323 2 Si 14 15.613780 12.898340 2.036580 14.00 28.0855 324 2 Si 14 12.898340 15.613780 2.036580 14.00 28.0855 325 2 Si 14 11.540620 14.256060 3.394300 14.00 28.0855 326 2 Si 14 14.256060 11.540620 3.394300 14.00 28.0855 327 2 Si 14 14.256060 14.256060 0.678860 14.00 28.0855 328 2 Si 14 15.613780 15.613780 4.752020 14.00 28.0855 329 2 Si 14 11.540620 11.540620 6.109740 14.00 28.0855 330 2 Si 14 12.898340 12.898340 10.182900 14.00 28.0855 331 2 Si 14 15.613780 12.898340 7.467460 14.00 28.0855 332 2 Si 14 12.898340 15.613780 7.467460 14.00 28.0855 333 2 Si 14 11.540620 14.256060 8.825180 14.00 28.0855 334 2 Si 14 14.256060 11.540620 8.825180 14.00 28.0855 335 2 Si 14 14.256060 14.256060 6.109740 14.00 28.0855 336 2 Si 14 15.613780 15.613780 10.182900 14.00 28.0855 337 2 Si 14 11.540620 11.540620 11.540620 14.00 28.0855 338 2 Si 14 12.898340 12.898340 15.613780 14.00 28.0855 339 2 Si 14 15.613780 12.898340 12.898340 14.00 28.0855 340 2 Si 14 12.898340 15.613780 12.898340 14.00 28.0855 341 2 Si 14 11.540620 14.256060 14.256060 14.00 28.0855 342 2 Si 14 14.256060 11.540620 14.256060 14.00 28.0855 343 2 Si 14 14.256060 14.256060 11.540620 14.00 28.0855 344 2 Si 14 15.613780 15.613780 15.613780 14.00 28.0855 345 2 Si 14 11.540620 11.540620 16.971500 14.00 28.0855 346 2 Si 14 12.898340 12.898340 21.044660 14.00 28.0855 347 2 Si 14 15.613780 12.898340 18.329220 14.00 28.0855 348 2 Si 14 12.898340 15.613780 18.329220 14.00 28.0855 349 2 Si 14 11.540620 14.256060 19.686940 14.00 28.0855 350 2 Si 14 14.256060 11.540620 19.686940 14.00 28.0855 351 2 Si 14 14.256060 14.256060 16.971500 14.00 28.0855 352 2 Si 14 15.613780 15.613780 21.044660 14.00 28.0855 353 2 Si 14 11.540620 16.971500 0.678860 14.00 28.0855 354 2 Si 14 12.898340 18.329220 4.752020 14.00 28.0855 355 2 Si 14 15.613780 18.329220 2.036580 14.00 28.0855 356 2 Si 14 12.898340 21.044660 2.036580 14.00 28.0855 357 2 Si 14 11.540620 19.686940 3.394300 14.00 28.0855 358 2 Si 14 14.256060 16.971500 3.394300 14.00 28.0855 359 2 Si 14 14.256060 19.686940 0.678860 14.00 28.0855 360 2 Si 14 15.613780 21.044660 4.752020 14.00 28.0855 361 2 Si 14 11.540620 16.971500 6.109740 14.00 28.0855 362 2 Si 14 12.898340 18.329220 10.182900 14.00 28.0855 363 2 Si 14 15.613780 18.329220 7.467460 14.00 28.0855 364 2 Si 14 12.898340 21.044660 7.467460 14.00 28.0855 365 2 Si 14 11.540620 19.686940 8.825180 14.00 28.0855 366 2 Si 14 14.256060 16.971500 8.825180 14.00 28.0855 367 2 Si 14 14.256060 19.686940 6.109740 14.00 28.0855 368 2 Si 14 15.613780 21.044660 10.182900 14.00 28.0855 369 2 Si 14 11.540620 16.971500 11.540620 14.00 28.0855 370 2 Si 14 12.898340 18.329220 15.613780 14.00 28.0855 371 2 Si 14 15.613780 18.329220 12.898340 14.00 28.0855 372 2 Si 14 12.898340 21.044660 12.898340 14.00 28.0855 373 2 Si 14 11.540620 19.686940 14.256060 14.00 28.0855 374 2 Si 14 14.256060 16.971500 14.256060 14.00 28.0855 375 2 Si 14 14.256060 19.686940 11.540620 14.00 28.0855 376 2 Si 14 15.613780 21.044660 15.613780 14.00 28.0855 377 2 Si 14 11.540620 16.971500 16.971500 14.00 28.0855 378 2 Si 14 12.898340 18.329220 21.044660 14.00 28.0855 379 2 Si 14 15.613780 18.329220 18.329220 14.00 28.0855 380 2 Si 14 12.898340 21.044660 18.329220 14.00 28.0855 381 2 Si 14 11.540620 19.686940 19.686940 14.00 28.0855 382 2 Si 14 14.256060 16.971500 19.686940 14.00 28.0855 383 2 Si 14 14.256060 19.686940 16.971500 14.00 28.0855 384 2 Si 14 15.613780 21.044660 21.044660 14.00 28.0855 385 2 Si 14 16.971500 0.678860 0.678860 14.00 28.0855 386 2 Si 14 18.329220 2.036580 4.752020 14.00 28.0855 387 2 Si 14 21.044660 2.036580 2.036580 14.00 28.0855 388 2 Si 14 18.329220 4.752020 2.036580 14.00 28.0855 389 2 Si 14 16.971500 3.394300 3.394300 14.00 28.0855 390 2 Si 14 19.686940 0.678860 3.394300 14.00 28.0855 391 2 Si 14 19.686940 3.394300 0.678860 14.00 28.0855 392 2 Si 14 21.044660 4.752020 4.752020 14.00 28.0855 393 2 Si 14 16.971500 0.678860 6.109740 14.00 28.0855 394 2 Si 14 18.329220 2.036580 10.182900 14.00 28.0855 395 2 Si 14 21.044660 2.036580 7.467460 14.00 28.0855 396 2 Si 14 18.329220 4.752020 7.467460 14.00 28.0855 397 2 Si 14 16.971500 3.394300 8.825180 14.00 28.0855 398 2 Si 14 19.686940 0.678860 8.825180 14.00 28.0855 399 2 Si 14 19.686940 3.394300 6.109740 14.00 28.0855 400 2 Si 14 21.044660 4.752020 10.182900 14.00 28.0855 401 2 Si 14 16.971500 0.678860 11.540620 14.00 28.0855 402 2 Si 14 18.329220 2.036580 15.613780 14.00 28.0855 403 2 Si 14 21.044660 2.036580 12.898340 14.00 28.0855 404 2 Si 14 18.329220 4.752020 12.898340 14.00 28.0855 405 2 Si 14 16.971500 3.394300 14.256060 14.00 28.0855 406 2 Si 14 19.686940 0.678860 14.256060 14.00 28.0855 407 2 Si 14 19.686940 3.394300 11.540620 14.00 28.0855 408 2 Si 14 21.044660 4.752020 15.613780 14.00 28.0855 409 2 Si 14 16.971500 0.678860 16.971500 14.00 28.0855 410 2 Si 14 18.329220 2.036580 21.044660 14.00 28.0855 411 2 Si 14 21.044660 2.036580 18.329220 14.00 28.0855 412 2 Si 14 18.329220 4.752020 18.329220 14.00 28.0855 413 2 Si 14 16.971500 3.394300 19.686940 14.00 28.0855 414 2 Si 14 19.686940 0.678860 19.686940 14.00 28.0855 415 2 Si 14 19.686940 3.394300 16.971500 14.00 28.0855 416 2 Si 14 21.044660 4.752020 21.044660 14.00 28.0855 417 2 Si 14 16.971500 6.109740 0.678860 14.00 28.0855 418 2 Si 14 18.329220 7.467460 4.752020 14.00 28.0855 419 2 Si 14 21.044660 7.467460 2.036580 14.00 28.0855 420 2 Si 14 18.329220 10.182900 2.036580 14.00 28.0855 421 2 Si 14 16.971500 8.825180 3.394300 14.00 28.0855 422 2 Si 14 19.686940 6.109740 3.394300 14.00 28.0855 423 2 Si 14 19.686940 8.825180 0.678860 14.00 28.0855 424 2 Si 14 21.044660 10.182900 4.752020 14.00 28.0855 425 2 Si 14 16.971500 6.109740 6.109740 14.00 28.0855 426 2 Si 14 18.329220 7.467460 10.182900 14.00 28.0855 427 2 Si 14 21.044660 7.467460 7.467460 14.00 28.0855 428 2 Si 14 18.329220 10.182900 7.467460 14.00 28.0855 429 2 Si 14 16.971500 8.825180 8.825180 14.00 28.0855 430 2 Si 14 19.686940 6.109740 8.825180 14.00 28.0855 431 2 Si 14 19.686940 8.825180 6.109740 14.00 28.0855 432 2 Si 14 21.044660 10.182900 10.182900 14.00 28.0855 433 2 Si 14 16.971500 6.109740 11.540620 14.00 28.0855 434 2 Si 14 18.329220 7.467460 15.613780 14.00 28.0855 435 2 Si 14 21.044660 7.467460 12.898340 14.00 28.0855 436 2 Si 14 18.329220 10.182900 12.898340 14.00 28.0855 437 2 Si 14 16.971500 8.825180 14.256060 14.00 28.0855 438 2 Si 14 19.686940 6.109740 14.256060 14.00 28.0855 439 2 Si 14 19.686940 8.825180 11.540620 14.00 28.0855 440 2 Si 14 21.044660 10.182900 15.613780 14.00 28.0855 441 2 Si 14 16.971500 6.109740 16.971500 14.00 28.0855 442 2 Si 14 18.329220 7.467460 21.044660 14.00 28.0855 443 2 Si 14 21.044660 7.467460 18.329220 14.00 28.0855 444 2 Si 14 18.329220 10.182900 18.329220 14.00 28.0855 445 2 Si 14 16.971500 8.825180 19.686940 14.00 28.0855 446 2 Si 14 19.686940 6.109740 19.686940 14.00 28.0855 447 2 Si 14 19.686940 8.825180 16.971500 14.00 28.0855 448 2 Si 14 21.044660 10.182900 21.044660 14.00 28.0855 449 2 Si 14 16.971500 11.540620 0.678860 14.00 28.0855 450 2 Si 14 18.329220 12.898340 4.752020 14.00 28.0855 451 2 Si 14 21.044660 12.898340 2.036580 14.00 28.0855 452 2 Si 14 18.329220 15.613780 2.036580 14.00 28.0855 453 2 Si 14 16.971500 14.256060 3.394300 14.00 28.0855 454 2 Si 14 19.686940 11.540620 3.394300 14.00 28.0855 455 2 Si 14 19.686940 14.256060 0.678860 14.00 28.0855 456 2 Si 14 21.044660 15.613780 4.752020 14.00 28.0855 457 2 Si 14 16.971500 11.540620 6.109740 14.00 28.0855 458 2 Si 14 18.329220 12.898340 10.182900 14.00 28.0855 459 2 Si 14 21.044660 12.898340 7.467460 14.00 28.0855 460 2 Si 14 18.329220 15.613780 7.467460 14.00 28.0855 461 2 Si 14 16.971500 14.256060 8.825180 14.00 28.0855 462 2 Si 14 19.686940 11.540620 8.825180 14.00 28.0855 463 2 Si 14 19.686940 14.256060 6.109740 14.00 28.0855 464 2 Si 14 21.044660 15.613780 10.182900 14.00 28.0855 465 2 Si 14 16.971500 11.540620 11.540620 14.00 28.0855 466 2 Si 14 18.329220 12.898340 15.613780 14.00 28.0855 467 2 Si 14 21.044660 12.898340 12.898340 14.00 28.0855 468 2 Si 14 18.329220 15.613780 12.898340 14.00 28.0855 469 2 Si 14 16.971500 14.256060 14.256060 14.00 28.0855 470 2 Si 14 19.686940 11.540620 14.256060 14.00 28.0855 471 2 Si 14 19.686940 14.256060 11.540620 14.00 28.0855 472 2 Si 14 21.044660 15.613780 15.613780 14.00 28.0855 473 2 Si 14 16.971500 11.540620 16.971500 14.00 28.0855 474 2 Si 14 18.329220 12.898340 21.044660 14.00 28.0855 475 2 Si 14 21.044660 12.898340 18.329220 14.00 28.0855 476 2 Si 14 18.329220 15.613780 18.329220 14.00 28.0855 477 2 Si 14 16.971500 14.256060 19.686940 14.00 28.0855 478 2 Si 14 19.686940 11.540620 19.686940 14.00 28.0855 479 2 Si 14 19.686940 14.256060 16.971500 14.00 28.0855 480 2 Si 14 21.044660 15.613780 21.044660 14.00 28.0855 481 2 Si 14 16.971500 16.971500 0.678860 14.00 28.0855 482 2 Si 14 18.329220 18.329220 4.752020 14.00 28.0855 483 2 Si 14 21.044660 18.329220 2.036580 14.00 28.0855 484 2 Si 14 18.329220 21.044660 2.036580 14.00 28.0855 485 2 Si 14 16.971500 19.686940 3.394300 14.00 28.0855 486 2 Si 14 19.686940 16.971500 3.394300 14.00 28.0855 487 2 Si 14 19.686940 19.686940 0.678860 14.00 28.0855 488 2 Si 14 21.044660 21.044660 4.752020 14.00 28.0855 489 2 Si 14 16.971500 16.971500 6.109740 14.00 28.0855 490 2 Si 14 18.329220 18.329220 10.182900 14.00 28.0855 491 2 Si 14 21.044660 18.329220 7.467460 14.00 28.0855 492 2 Si 14 18.329220 21.044660 7.467460 14.00 28.0855 493 2 Si 14 16.971500 19.686940 8.825180 14.00 28.0855 494 2 Si 14 19.686940 16.971500 8.825180 14.00 28.0855 495 2 Si 14 19.686940 19.686940 6.109740 14.00 28.0855 496 2 Si 14 21.044660 21.044660 10.182900 14.00 28.0855 497 2 Si 14 16.971500 16.971500 11.540620 14.00 28.0855 498 2 Si 14 18.329220 18.329220 15.613780 14.00 28.0855 499 2 Si 14 21.044660 18.329220 12.898340 14.00 28.0855 500 2 Si 14 18.329220 21.044660 12.898340 14.00 28.0855 501 2 Si 14 16.971500 19.686940 14.256060 14.00 28.0855 502 2 Si 14 19.686940 16.971500 14.256060 14.00 28.0855 503 2 Si 14 19.686940 19.686940 11.540620 14.00 28.0855 504 2 Si 14 21.044660 21.044660 15.613780 14.00 28.0855 505 2 Si 14 16.971500 16.971500 16.971500 14.00 28.0855 506 2 Si 14 18.329220 18.329220 21.044660 14.00 28.0855 507 2 Si 14 21.044660 18.329220 18.329220 14.00 28.0855 508 2 Si 14 18.329220 21.044660 18.329220 14.00 28.0855 509 2 Si 14 16.971500 19.686940 19.686940 14.00 28.0855 510 2 Si 14 19.686940 16.971500 19.686940 14.00 28.0855 511 2 Si 14 19.686940 19.686940 16.971500 14.00 28.0855 512 2 Si 14 21.044660 21.044660 21.044660 14.00 28.0855 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 20 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 3.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Outer loop SCF in use No variables optimised in outer loop eps_scf 3.00E-06 max_scf 20 No outer loop optimization step_size 5.00E-01 PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 175.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -128 127 Points: 256 PW_GRID| Bounds 2 -128 127 Points: 256 PW_GRID| Bounds 3 -128 127 Points: 256 PW_GRID| Volume element (a.u.^3) 0.4124E-02 Volume (a.u.^3) 69181.0583 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 349525.3 349696 349440 PW_GRID| G-Rays 1365.3 1366 1365 PW_GRID| Real Space Points 349525.3 393216 327680 PW_GRID| Information for grid number 2 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 58.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -72 71 Points: 144 PW_GRID| Bounds 2 -72 71 Points: 144 PW_GRID| Bounds 3 -72 71 Points: 144 PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 69181.0583 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 62208.0 62640 61920 PW_GRID| G-Rays 432.0 435 430 PW_GRID| Real Space Points 62208.0 62208 62208 PW_GRID| Information for grid number 3 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 19.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -40 40 Points: 81 PW_GRID| Bounds 2 -40 40 Points: 81 PW_GRID| Bounds 3 -40 40 Points: 81 PW_GRID| Volume element (a.u.^3) 0.1302 Volume (a.u.^3) 69181.0583 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 11071.7 11259 10935 PW_GRID| G-Rays 136.7 139 135 PW_GRID| Real Space Points 11071.7 13122 6561 PW_GRID| Information for grid number 4 PW_GRID| Number of the reference grid 1 PW_GRID| Grid distributed over 48 processors PW_GRID| Real space group dimensions 48 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 6.5 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -24 23 Points: 48 PW_GRID| Bounds 2 -24 23 Points: 48 PW_GRID| Bounds 3 -24 23 Points: 48 PW_GRID| Volume element (a.u.^3) 0.6256 Volume (a.u.^3) 69181.0583 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 2304.0 2448 2208 PW_GRID| G-Rays 48.0 51 46 PW_GRID| Real Space Points 2304.0 2304 2304 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -128 127 Points: 256 RS_GRID| Bounds 2 -128 127 Points: 256 RS_GRID| Bounds 3 -128 127 Points: 256 RS_GRID| Real space distribution over 3 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 27 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 27 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 27 RS_GRID| Distribution Average Max Min RS_GRID| Planes 139.3 140 139 RS_GRID| Distribution Average Max Min RS_GRID| Planes 118.0 118 118 RS_GRID| Distribution Average Max Min RS_GRID| Planes 118.0 118 118 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -72 71 Points: 144 RS_GRID| Bounds 2 -72 71 Points: 144 RS_GRID| Bounds 3 -72 71 Points: 144 RS_GRID| Real space distribution over 3 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 29 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 106.0 106 106 RS_GRID| Distribution Average Max Min RS_GRID| Planes 94.0 94 94 RS_GRID| Distribution Average Max Min RS_GRID| Planes 94.0 94 94 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -40 40 Points: 81 RS_GRID| Bounds 2 -40 40 Points: 81 RS_GRID| Bounds 3 -40 40 Points: 81 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -24 23 Points: 48 RS_GRID| Bounds 2 -24 23 Points: 48 RS_GRID| Bounds 3 -24 23 Points: 48 RS_GRID| Real space fully replicated RS_GRID| Group size 1 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation *** *** requested with use of a truncated or shortrange potential. The cutoff *** *** radius is larger than half the minimal cell dimension. This may lead *** *** to unphysical total energies. Reduce the cutoff radius in order to *** *** avoid possible problems. *** HFX_INFO| Replica ID: 1 HFX_INFO| EPS_SCHWARZ: 1.0E-06 HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-04 HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01 HFX_INFO| NBINS: 64 HFX_INFO| BLOCK_SIZE: 7 HFX_INFO| FRACTION: 0.2500000000 HFX_INFO| Interaction Potential: SHORTRANGE HFX_INFO| Omega: 0.1100000000 HFX_INFO| Cutoff Radius [angstrom]: 14.2786927855 HFX_INFO| NUMBER_OF_SHELLS: AUTO HFX_INFO| Number of periodic shells considered: -1 HFX_INFO| Number of periodic cells considered: 27 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** L-BFGS *** ******************************************************************************* -------------------------- OPTIMIZATION STEP: 1 -------------------------- Spin 1 Number of electrons: 3585 Number of occupied orbitals: 3585 Number of molecular orbitals: 3585 Spin 2 Number of electrons: 3584 Number of occupied orbitals: 3584 Number of molecular orbitals: 3584 Number of orbital functions: 11264 Number of independent orbital functions: 11264 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: P Electronic structure Total number of core electrons 0.00 Total number of valence electrons 15.00 Total number of electrons 15.00 Multiplicity doublet Alpha Electrons S 1.00 1.00 1.00 P 3.00 2.00 Beta Electrons S 1.00 1.00 1.00 P 3.00 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.963892 -339.876209288574 2 0.471722 -339.901182373561 3 0.255995E-01 -339.909850304446 4 0.440995E-02 -339.909954201260 5 0.474639E-03 -339.909957122942 6 0.238233E-03 -339.909957142159 7 0.173821E-03 -339.909957145851 8 0.918186E-05 -339.909957149385 9 0.511088E-05 -339.909957149391 10 0.248275E-05 -339.909957149397 11 0.847941E-06 -339.909957149398 Energy components [Hartree] Total Energy :: -339.909957149398 Band Energy :: -193.273278594271 Kinetic Energy :: 340.413632143628 Potential Energy :: -680.323589293026 Virial (-V/T) :: 1.998520402984 Core Energy :: -471.714377004060 XC Energy :: -21.860040255707 Coulomb Energy :: 153.664460110368 Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] 1 alpha 0 1.000 -75.999195 -2068.043269 2 alpha 0 1.000 -6.290762 -171.180340 3 alpha 0 1.000 -0.496117 -13.500018 1 beta 0 1.000 -75.994614 -2067.918613 2 beta 0 1.000 -6.285768 -171.044444 3 beta 0 1.000 -0.465668 -12.671458 1 alpha 1 3.000 -4.538807 -123.507233 2 alpha 1 2.000 -0.185169 -5.038700 1 beta 1 3.000 -4.532545 -123.336833 2 beta 1 1.000 -0.156759 -4.265634 Total Electron Density at R=0: 2105.647853 Guess for atomic kind: Si Electronic structure Total number of core electrons 0.00 Total number of valence electrons 14.00 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 1.01013 -288.082331132573 2 0.516972 -288.113326640916 3 0.738636E-02 -288.127866758611 4 0.190363E-02 -288.127885783888 5 0.281381E-05 -288.127886645091 6 0.254095E-07 -288.127886645100 Energy components [Hartree] Total Energy :: -288.127886645100 Band Energy :: -161.924876678994 Kinetic Energy :: 288.973903799352 Potential Energy :: -577.101790444452 Virial (-V/T) :: 1.997072340640 Core Energy :: -401.013820024775 XC Energy :: -19.618709893360 Coulomb Energy :: 132.504643273035 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -65.091317 -1771.224823 2 0 2.000 -5.020372 -136.611277 3 0 2.000 -0.350746 -9.544287 1 1 6.000 -3.458832 -94.119611 2 1 2.000 -0.123506 -3.360767 Total Electron Density at R=0: 1699.913273 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 3585 3585.000 1.000 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 3584 3584.000 1.000 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 ------------------------------------------------------------------------------ ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ ADMM only works with GAPW without DFT exchange correction * * | * * O/| * * /| | * * / \ hfx_admm_utils.F:162 * ******************************************************************************* ===== Routine Calling Stack ===== 13 hfx_admm_init 12 qs_ks_build_kohn_sham_matrix 11 rebuild_ks_matrix 10 qs_ks_update_qs_env 9 init_scf_loop 8 scf_env_do_scf 7 qs_energies 6 qs_forces 5 cp_eval_at 4 cp_opt_gopt_step 3 geoopt_lbfgs 2 cp_geo_opt 1 CP2K