From 3a573d01de9c72882ed64afcd6ce2df29e541bd8 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Tue, 3 Aug 2021 19:21:49 +0800 Subject: [PATCH 1/5] if cp2k output is not converged, return the sys len = 0 --- dpdata/cp2k/output.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index a488a7e15..7daf0d1f2 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -217,7 +217,6 @@ def get_frames (fname) : eV = 2.72113838565563E+01 # hatree to eV angstrom = 5.29177208590000E-01 # Bohr to Angstrom GPa = 160.21766208 # 1 eV/(Angstrom^3) = 160.21 GPa - fp = open(fname) atom_symbol_list = [] cell = [] coord = [] @@ -225,6 +224,13 @@ def get_frames (fname) : stress = [] cell_count = 0 coord_count = 0 + with open(fname) as fp: + content = fp.read() + count = content.count('SCF run converged') + if count == 0: + return [], [], [], [], [], [], [], [] + + fp = open(fname) for idx, ii in enumerate(fp) : if ('CELL| Vector' in ii) and (cell_count < 3) : cell.append(ii.split()[4:7]) From c13e014ce33c27944e26985a1165286e325a8722 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Wed, 4 Aug 2021 14:47:59 +0800 Subject: [PATCH 2/5] modify the cp2k output code 1. use fp.seek(0) to avoid open file twice 2. add 'scf run' line in cp2k_output to read the output content, just to test the parser. --- dpdata/cp2k/output.py | 12 +++++++----- tests/cp2k/cp2k_output | 2 +- 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 7daf0d1f2..063f196f2 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -224,13 +224,15 @@ def get_frames (fname) : stress = [] cell_count = 0 coord_count = 0 - with open(fname) as fp: - content = fp.read() - count = content.count('SCF run converged') - if count == 0: - return [], [], [], [], [], [], [], [] fp = open(fname) + # check if output is converged, if not, return sys = 0 + content = fp.read() + count = content.count('SCF run converged') + if count == 0: + return [], [], [], [], [], [], [], [] + + fp.seek(0) for idx, ii in enumerate(fp) : if ('CELL| Vector' in ii) and (cell_count < 3) : cell.append(ii.split()[4:7]) diff --git a/tests/cp2k/cp2k_output b/tests/cp2k/cp2k_output index 0aa678f37..a28c7fa27 100644 --- a/tests/cp2k/cp2k_output +++ b/tests/cp2k/cp2k_output @@ -1197,7 +1197,7 @@ Total energy: -1761.41773472839827 - *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** + *** SCF run converged in 47 steps *** Integrated absolute spin density : 58.8663280160 From cec14c68eba40bf971dd190dd7197b87aef647c5 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Mon, 9 Aug 2021 10:03:28 +0800 Subject: [PATCH 3/5] add cp2k non converge output unittest --- tests/cp2k/cp2k_nocon_output | 4344 ++++++++++++++++++++++++++++++++++ 1 file changed, 4344 insertions(+) create mode 100644 tests/cp2k/cp2k_nocon_output diff --git a/tests/cp2k/cp2k_nocon_output b/tests/cp2k/cp2k_nocon_output new file mode 100644 index 000000000..48f54f9ec --- /dev/null +++ b/tests/cp2k/cp2k_nocon_output @@ -0,0 +1,4344 @@ + DBCSR| CPU Multiplication driver XSMM + 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 2021-07-01 17:46:52.971 + ***** ** *** *** ** PROGRAM STARTED ON c53-018 + ** **** ****** PROGRAM STARTED BY ybzhuang + ***** ** ** ** ** PROGRAM PROCESS ID 394775 + **** ** ******* ** PROGRAM STARTED IN /data/ybzhuang/workdirs/CoO100-ml/wor + kdirs/fp/52dbdd53-8307-41df-80be-dc25 + da11e058/task.000.000178 + + CP2K| version string: CP2K version 7.1 + CP2K| source code revision number: git:e635599 + CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Mon Mar 8 20:53:19 CST 2021 + CP2K| Program compiled on mgt01 + CP2K| Program compiled for local + CP2K| Data directory path /data/share/apps/cp2k/7.1/data + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name DPGEN + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. ELPA + GLOBAL| Run type ENERGY_FORCE + 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 96 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6226R CPU @ 2.90GHz + GLOBAL| CPUID 1003 + GLOBAL| Compiled for CPUID 1002 + HINT in environment.F:814 The compiler target flags (x86_avx2) used to build + this binary cannot exploit all extensions of this CPU model (x86_avx512). + Consider compiler target flags as part of FCFLAGS and CFLAGS (ARCH file). + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 196481368 196472820 196481368 196475781 + MEMORY| MemFree 188584196 188577732 190659272 189601323 + MEMORY| Buffers 1092 0 2196 1096 + MEMORY| Cached 2405608 619200 2405920 1524383 + MEMORY| Slab 589336 445376 589336 495520 + MEMORY| SReclaimable 202560 161368 202624 175905 + MEMORY| MemLikelyFree 191193456 191187368 191442208 191302707 + + + *** 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]: 2814.757 + CELL_TOP| Vector a [angstrom 8.533 0.000 0.000 |a| = 8.533 + CELL_TOP| Vector b [angstrom 0.000 8.533 0.000 |b| = 8.533 + CELL_TOP| Vector c [angstrom 0.000 0.000 38.654 |c| = 38.654 + 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]: 2814.757 + CELL| Vector a [angstrom]: 8.533 0.000 0.000 |a| = 8.533 + CELL| Vector b [angstrom]: 0.000 8.533 0.000 |b| = 8.533 + CELL| Vector c [angstrom]: 0.000 0.000 38.654 |c| = 38.654 + 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]: 2814.757 + CELL_REF| Vector a [angstrom 8.533 0.000 0.000 |a| = 8.533 + CELL_REF| Vector b [angstrom 0.000 8.533 0.000 |b| = 8.533 + CELL_REF| Vector c [angstrom 0.000 0.000 38.654 |c| = 38.654 + 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 1 + 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 + + DFT+U| Method MULLIKEN_CHARGES + DFT+U| Check atomic kind information for details + 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 polarized} + vdW POTENTIAL| Pair Potential + vdW POTENTIAL| DFT-D3 (Version 3.1) + vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) + vdW POTENTIAL| Zero Damping + vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 + vdW POTENTIAL| s6 Scaling Factor: 1.0000 + vdW POTENTIAL| sr6 Scaling Factor: 1.2170 + vdW POTENTIAL| s8 Scaling Factor: 0.7220 + vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 600.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 600.0 + QS| 2) grid level 200.0 + QS| 3) grid level 66.7 + QS| 4) grid level 22.2 + 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: 3.2E-07 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-15 + QS| eps_rho_gspace: 1.0E-13 + QS| eps_rho_rspace: 1.0E-13 + QS| eps_gvg_rspace: 3.2E-07 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 3.2E-09 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Al Number of atoms: 20 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 2. Atomic kind: Co Number of atoms: 20 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 8 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 31 + Number of spherical basis functions: 26 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 8.365268 1.064825 + 4.376458 0.104866 + 1.999998 -0.862858 + 0.834300 -0.262031 + 0.307482 -0.018089 + 0.095840 -0.010281 + + 1 2 3s 8.365268 0.314661 + 4.376458 0.067973 + 1.999998 -0.381507 + 0.834300 -0.269316 + 0.307482 0.083179 + 0.095840 0.115036 + + 1 3 4s 8.365268 -0.139380 + 4.376458 0.299832 + 1.999998 0.115427 + 0.834300 0.879401 + 0.307482 -0.824138 + 0.095840 0.204433 + + 1 4 3px 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3py 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + 1 4 3pz 8.365268 1.285965 + 4.376458 -2.371337 + 1.999998 -1.725706 + 0.834300 -0.389232 + 0.307482 -0.014707 + 0.095840 0.000199 + + 1 5 4px 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4py 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + 1 5 4pz 8.365268 -0.139636 + 4.376458 -0.041761 + 1.999998 -0.203152 + 0.834300 -0.062856 + 0.307482 0.217329 + 0.095840 0.036248 + + 1 6 4dx2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dxy 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dxz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dy2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + 1 6 4dyz 8.365268 17.870222 + 4.376458 9.179514 + 1.999998 3.116365 + 0.834300 0.671678 + 0.307482 0.091440 + 0.095840 0.003207 + 1 6 4dz2 8.365268 10.317377 + 4.376458 5.299795 + 1.999998 1.799234 + 0.834300 0.387793 + 0.307482 0.052793 + 0.095840 0.001852 + + 1 7 5dx2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dxy 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dxz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dy2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + 1 7 5dyz 8.365268 -11.724813 + 4.376458 -5.849110 + 1.999998 -2.763447 + 0.834300 0.041604 + 0.307482 0.144162 + 0.095840 0.029938 + 1 7 5dz2 8.365268 -6.769324 + 4.376458 -3.376985 + 1.999998 -1.595477 + 0.834300 0.024020 + 0.307482 0.083232 + 0.095840 0.017285 + + 1 8 5fx3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fx2y 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fx2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxy2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fxyz 8.365268 -2.354856 + 4.376458 -3.073258 + 1.999998 -2.005739 + 0.834300 -1.947383 + 0.307482 -0.255547 + 0.095840 0.011745 + 1 8 5fxz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fy3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + 1 8 5fy2z 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fyz2 8.365268 -1.359576 + 4.376458 -1.774347 + 1.999998 -1.158014 + 0.834300 -1.124322 + 0.307482 -0.147540 + 0.095840 0.006781 + 1 8 5fz3 8.365268 -0.608021 + 4.376458 -0.793512 + 1.999998 -0.517880 + 0.834300 -0.502812 + 0.307482 -0.065982 + 0.095840 0.003032 + + GTH Potential information for GTH-PBE-q17 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 3.967467 + Electronic configuration (s p d ...): 4 6 7 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.355000 4.828197 0.368143 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.276801 -0.584496 9.286293 + 9.286293 -11.988552 + 1 0.268158 -6.851953 5.680133 + 5.680133 -6.720824 + 2 0.222584 -12.333150 + + A DFT+U correction is applied to atoms of this atomic kind: + Angular quantum momentum number L: 2 + U(eff) = (U - J) value in [eV]: 3.600 + + 3. Atomic kind: H Number of atoms: 148 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 3 + Number of primitive Cartesian functions: 5 + 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 2s 10.068468 -0.133023 + 2.680223 -0.177618 + 0.791502 -0.258419 + 0.239116 -0.107525 + 0.082193 -0.014019 + + 1 2 3s 10.068468 0.344673 + 2.680223 1.819821 + 0.791502 -0.999069 + 0.239116 0.017430 + 0.082193 0.082660 + + 1 3 3px 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3py 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + 1 3 3pz 10.068468 0.155326 + 2.680223 0.367157 + 0.791502 0.311480 + 0.239116 0.080105 + 0.082193 0.033440 + + GTH Potential information for GTH-PBE-q1 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 12.500000 + Electronic configuration (s p d ...): 1 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.200000 -4.178900 0.724463 + + 4. Atomic kind: O Number of atoms: 114 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 5 + Number of Cartesian basis functions: 14 + Number of spherical basis functions: 13 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 10.389228 0.396646 + 3.849621 0.208811 + 1.388401 -0.301641 + 0.496955 -0.274061 + 0.162492 -0.033677 + + 1 2 3s 10.389228 0.303673 + 3.849621 0.240943 + 1.388401 -0.313066 + 0.496955 -0.043055 + 0.162492 0.213991 + + 1 3 3px 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3py 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + 1 3 3pz 10.389228 -1.530415 + 3.849621 -1.371928 + 1.388401 -0.761951 + 0.496955 -0.253695 + 0.162492 -0.035541 + + 1 4 4px 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4py 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + 1 4 4pz 10.389228 -0.565392 + 3.849621 -0.038231 + 1.388401 -0.382373 + 0.496955 0.179070 + 0.162492 0.122714 + + 1 5 4dx2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dxy 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dxz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dy2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + 1 5 4dyz 10.389228 3.234392 + 3.849621 1.162195 + 1.388401 2.344229 + 0.496955 0.473781 + 0.162492 0.011466 + 1 5 4dz2 10.389228 1.867377 + 3.849621 0.670994 + 1.388401 1.353441 + 0.496955 0.273538 + 0.162492 0.006620 + + GTH Potential information for GTH-PBE-q6 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 8.360253 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.244554 -16.667215 2.487311 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220956 18.337458 + 1 0.211332 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 4 + - Atoms: 302 + - Shell sets: 302 + - Shells: 1334 + - Primitive Cartesian functions: 1550 + - Cartesian basis functions: 3576 + - Spherical basis functions: 3262 + + Maximum angular momentum of- Orbital basis functions: 3 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 3 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Co 27 0.772952 1.046610 4.349800 17.00 58.9332 + 2 1 Co 27 0.673906 2.986320 2.311110 17.00 58.9332 + 3 1 Co 27 2.955400 0.860018 2.248680 17.00 58.9332 + 4 1 Co 27 5.011510 7.306510 2.226850 17.00 58.9332 + 5 1 Co 27 7.047330 7.542630 38.603300 17.00 58.9332 + 6 1 Co 27 2.877810 3.039910 0.121442 17.00 58.9332 + 7 1 Co 27 0.975833 5.167600 0.055087 17.00 58.9332 + 8 1 Co 27 2.947490 7.310700 4.305750 17.00 58.9332 + 9 1 Co 27 4.935640 5.163860 4.262020 17.00 58.9332 + 10 1 Co 27 7.153490 2.979880 4.337570 17.00 58.9332 + 11 1 Co 27 7.061260 5.269620 2.067850 17.00 58.9332 + 12 1 Co 27 0.852413 7.390160 6.287700 17.00 58.9332 + 13 1 Co 27 5.033300 3.025440 6.290610 17.00 58.9332 + 14 1 Co 27 7.106820 0.829033 6.377540 17.00 58.9332 + 15 1 Co 27 2.901900 5.099150 6.286920 17.00 58.9332 + 16 1 Co 27 4.919970 0.965284 38.616600 17.00 58.9332 + 17 1 Co 27 7.294490 7.173990 8.538250 17.00 58.9332 + 18 1 Co 27 2.852160 3.252690 8.661040 17.00 58.9332 + 19 1 Co 27 0.919714 5.381210 8.568090 17.00 58.9332 + 20 1 Co 27 4.899360 0.905979 8.505370 17.00 58.9332 + 21 2 Co 27 5.165050 2.974370 2.385420 17.00 58.9332 + 22 2 Co 27 0.610294 5.230330 4.326880 17.00 58.9332 + 23 2 Co 27 5.064000 0.756750 4.376250 17.00 58.9332 + 24 2 Co 27 4.855800 5.181700 8.594120 17.00 58.9332 + 25 2 Co 27 2.814010 7.405070 8.691370 17.00 58.9332 + 26 2 Co 27 7.233910 7.267070 4.227820 17.00 58.9332 + 27 2 Co 27 7.189510 0.962452 2.229400 17.00 58.9332 + 28 2 Co 27 2.815640 3.053650 4.228070 17.00 58.9332 + 29 2 Co 27 2.875870 7.274390 38.613200 17.00 58.9332 + 30 2 Co 27 0.707087 0.931557 38.633000 17.00 58.9332 + 31 2 Co 27 2.816990 5.054250 2.218100 17.00 58.9332 + 32 2 Co 27 5.106550 7.274550 6.464920 17.00 58.9332 + 33 2 Co 27 7.164210 2.946920 38.647000 17.00 58.9332 + 34 2 Co 27 0.735849 3.096210 6.427060 17.00 58.9332 + 35 2 Co 27 7.134030 5.204710 6.253510 17.00 58.9332 + 36 2 Co 27 7.241260 3.065130 8.513850 17.00 58.9332 + 37 2 Co 27 0.721020 7.434140 2.105460 17.00 58.9332 + 38 2 Co 27 0.863058 0.888601 8.740710 17.00 58.9332 + 39 2 Co 27 2.887530 1.018790 6.429970 17.00 58.9332 + 40 2 Co 27 4.967980 5.230290 0.072048 17.00 58.9332 + 41 3 H 1 6.644060 5.287860 20.976900 1.00 1.0079 + 42 3 H 1 6.198890 5.044290 22.417000 1.00 1.0079 + 43 3 H 1 6.154080 2.515080 30.160300 1.00 1.0079 + 44 3 H 1 5.619880 5.796950 30.113800 1.00 1.0079 + 45 3 H 1 7.819140 3.583730 11.232400 1.00 1.0079 + 46 3 H 1 7.901440 5.946750 27.259700 1.00 1.0079 + 47 3 H 1 7.914150 6.770960 21.431800 1.00 1.0079 + 48 3 H 1 6.608970 5.263300 27.964000 1.00 1.0079 + 49 3 H 1 2.363930 4.825250 19.992500 1.00 1.0079 + 50 3 H 1 2.945180 0.763929 19.801900 1.00 1.0079 + 51 3 H 1 1.566490 6.642650 28.215500 1.00 1.0079 + 52 3 H 1 5.718950 5.198960 12.314700 1.00 1.0079 + 53 3 H 1 7.909680 5.811100 12.745100 1.00 1.0079 + 54 3 H 1 5.880110 2.429970 32.855800 1.00 1.0079 + 55 3 H 1 3.320320 3.923890 19.250700 1.00 1.0079 + 56 3 H 1 5.482380 1.511290 34.110700 1.00 1.0079 + 57 3 H 1 8.395200 7.123790 20.010500 1.00 1.0079 + 58 3 H 1 3.075890 0.848378 18.158300 1.00 1.0079 + 59 3 H 1 1.231690 7.188990 25.600500 1.00 1.0079 + 60 3 H 1 0.303601 0.375479 16.664000 1.00 1.0079 + 61 3 H 1 1.790370 3.330880 14.205100 1.00 1.0079 + 62 3 H 1 2.780440 6.003410 34.221500 1.00 1.0079 + 63 3 H 1 4.926090 7.813100 17.368000 1.00 1.0079 + 64 3 H 1 1.042400 7.897760 15.594200 1.00 1.0079 + 65 3 H 1 5.023140 0.380817 12.198800 1.00 1.0079 + 66 3 H 1 3.892800 7.911460 11.992500 1.00 1.0079 + 67 3 H 1 0.174405 7.494680 28.253500 1.00 1.0079 + 68 3 H 1 1.761340 6.303020 24.480700 1.00 1.0079 + 69 3 H 1 0.496777 4.273490 16.265900 1.00 1.0079 + 70 3 H 1 1.032160 5.167430 17.289200 1.00 1.0079 + 71 3 H 1 5.867890 8.364160 28.494400 1.00 1.0079 + 72 3 H 1 5.202250 7.904460 27.244800 1.00 1.0079 + 73 3 H 1 7.490880 7.276510 17.119300 1.00 1.0079 + 74 3 H 1 7.037670 6.488150 18.359000 1.00 1.0079 + 75 3 H 1 0.840109 4.699380 13.828300 1.00 1.0079 + 76 3 H 1 2.216580 5.664870 22.132400 1.00 1.0079 + 77 3 H 1 7.653140 1.512160 12.847400 1.00 1.0079 + 78 3 H 1 0.758159 1.406950 11.459400 1.00 1.0079 + 79 3 H 1 4.824370 4.831340 35.904600 1.00 1.0079 + 80 3 H 1 4.604640 8.009510 30.864800 1.00 1.0079 + 81 3 H 1 7.673980 0.894675 29.387800 1.00 1.0079 + 82 3 H 1 7.705090 2.320980 28.615900 1.00 1.0079 + 83 3 H 1 2.726650 7.890510 13.549100 1.00 1.0079 + 84 3 H 1 6.360430 4.500020 19.065200 1.00 1.0079 + 85 3 H 1 7.936260 4.734700 18.903400 1.00 1.0079 + 86 3 H 1 3.317600 2.287100 27.319300 1.00 1.0079 + 87 3 H 1 7.399870 7.853040 30.095500 1.00 1.0079 + 88 3 H 1 7.954440 4.706340 34.054900 1.00 1.0079 + 89 3 H 1 0.592326 2.704670 30.022900 1.00 1.0079 + 90 3 H 1 1.822710 6.589940 20.980300 1.00 1.0079 + 91 3 H 1 1.099110 2.723880 33.604600 1.00 1.0079 + 92 3 H 1 5.473840 6.895440 21.533200 1.00 1.0079 + 93 3 H 1 5.351070 5.665960 14.076400 1.00 1.0079 + 94 3 H 1 7.121550 2.419870 26.174300 1.00 1.0079 + 95 3 H 1 7.308230 3.757060 26.948100 1.00 1.0079 + 96 3 H 1 0.706245 7.383180 33.408400 1.00 1.0079 + 97 3 H 1 7.633500 7.501150 33.427700 1.00 1.0079 + 98 3 H 1 3.200390 3.811850 35.331700 1.00 1.0079 + 99 3 H 1 4.296090 3.467720 34.317400 1.00 1.0079 + 100 3 H 1 4.395070 0.337303 22.875800 1.00 1.0079 + 101 3 H 1 4.321720 8.294250 24.407100 1.00 1.0079 + 102 3 H 1 5.430410 2.754150 18.849100 1.00 1.0079 + 103 3 H 1 5.432680 3.259540 17.359300 1.00 1.0079 + 104 3 H 1 4.990700 5.979630 28.739500 1.00 1.0079 + 105 3 H 1 3.941110 0.558654 29.256500 1.00 1.0079 + 106 3 H 1 1.045250 3.780920 23.450500 1.00 1.0079 + 107 3 H 1 8.378820 4.437570 22.685900 1.00 1.0079 + 108 3 H 1 2.015190 6.713890 11.023500 1.00 1.0079 + 109 3 H 1 0.539704 5.314780 11.810500 1.00 1.0079 + 110 3 H 1 7.270480 3.493890 35.914800 1.00 1.0079 + 111 3 H 1 5.384830 7.649310 32.200700 1.00 1.0079 + 112 3 H 1 6.027370 1.143370 24.520600 1.00 1.0079 + 113 3 H 1 7.601410 1.057830 24.051600 1.00 1.0079 + 114 3 H 1 1.272770 3.902640 31.724300 1.00 1.0079 + 115 3 H 1 1.696590 4.794390 32.947100 1.00 1.0079 + 116 3 H 1 4.191230 1.679670 30.286400 1.00 1.0079 + 117 3 H 1 5.174050 3.694740 29.981200 1.00 1.0079 + 118 3 H 1 5.609910 6.656660 25.489700 1.00 1.0079 + 119 3 H 1 4.001300 6.436610 25.647200 1.00 1.0079 + 120 3 H 1 3.782950 6.024270 14.546100 1.00 1.0079 + 121 3 H 1 6.777760 1.006490 18.904200 1.00 1.0079 + 122 3 H 1 5.752300 0.449664 20.050300 1.00 1.0079 + 123 3 H 1 0.004540 8.393440 22.286000 1.00 1.0079 + 124 3 H 1 0.948099 8.213180 23.538400 1.00 1.0079 + 125 3 H 1 3.001460 5.266570 29.653000 1.00 1.0079 + 126 3 H 1 1.801520 4.536750 29.374600 1.00 1.0079 + 127 3 H 1 3.479130 3.951680 25.935200 1.00 1.0079 + 128 3 H 1 3.013080 3.918820 24.559300 1.00 1.0079 + 129 3 H 1 2.745460 2.826020 20.934900 1.00 1.0079 + 130 3 H 1 3.894520 2.854330 21.866600 1.00 1.0079 + 131 3 H 1 5.041030 4.018410 24.262600 1.00 1.0079 + 132 3 H 1 6.257420 3.111840 23.687600 1.00 1.0079 + 133 3 H 1 2.789790 7.382890 33.494500 1.00 1.0079 + 134 3 H 1 3.964150 7.162940 21.364600 1.00 1.0079 + 135 3 H 1 5.806410 1.496810 15.284400 1.00 1.0079 + 136 3 H 1 4.375090 2.093000 14.888600 1.00 1.0079 + 137 3 H 1 0.575598 0.998240 35.913700 1.00 1.0079 + 138 3 H 1 2.279520 0.969842 34.596300 1.00 1.0079 + 139 3 H 1 5.980310 0.117152 13.822000 1.00 1.0079 + 140 3 H 1 7.279060 8.415660 14.872600 1.00 1.0079 + 141 3 H 1 2.873130 6.927220 17.154100 1.00 1.0079 + 142 3 H 1 1.521010 7.180220 17.929500 1.00 1.0079 + 143 3 H 1 0.156304 1.406130 33.773900 1.00 1.0079 + 144 3 H 1 3.423820 3.646070 27.983200 1.00 1.0079 + 145 3 H 1 4.480720 0.338486 16.368400 1.00 1.0079 + 146 3 H 1 3.776620 6.117530 10.670700 1.00 1.0079 + 147 3 H 1 5.624640 1.675040 36.051100 1.00 1.0079 + 148 3 H 1 1.999590 2.197570 36.287900 1.00 1.0079 + 149 3 H 1 7.279420 5.022490 9.602130 1.00 1.0079 + 150 3 H 1 2.133960 2.426080 30.025800 1.00 1.0079 + 151 3 H 1 0.878684 3.544010 9.509750 1.00 1.0079 + 152 3 H 1 4.221730 1.408070 10.647200 1.00 1.0079 + 153 3 H 1 5.224540 2.810440 9.581820 1.00 1.0079 + 154 3 H 1 5.312060 7.374120 9.595880 1.00 1.0079 + 155 3 H 1 1.712440 4.276030 10.609900 1.00 1.0079 + 156 3 H 1 4.843790 3.115410 37.663000 1.00 1.0079 + 157 3 H 1 7.133540 5.238240 37.567600 1.00 1.0079 + 158 3 H 1 4.190790 6.028960 36.566800 1.00 1.0079 + 159 3 H 1 7.210180 6.722060 35.863500 1.00 1.0079 + 160 3 H 1 7.622660 1.916680 36.463300 1.00 1.0079 + 161 3 H 1 6.258920 6.606300 11.977300 1.00 1.0079 + 162 3 H 1 2.761360 8.233730 35.557200 1.00 1.0079 + 163 3 H 1 2.102020 6.416760 36.574300 1.00 1.0079 + 164 3 H 1 5.245290 7.613990 37.497500 1.00 1.0079 + 165 3 H 1 7.707750 8.191270 36.366200 1.00 1.0079 + 166 3 H 1 4.187600 1.013170 35.917300 1.00 1.0079 + 167 3 H 1 8.503010 5.193570 35.499700 1.00 1.0079 + 168 3 H 1 1.395290 4.383040 36.496000 1.00 1.0079 + 169 3 H 1 2.297900 2.343840 10.698300 1.00 1.0079 + 170 3 H 1 7.905590 7.288510 10.923900 1.00 1.0079 + 171 3 H 1 1.854000 0.064567 10.943000 1.00 1.0079 + 172 3 H 1 7.182260 0.658034 9.558690 1.00 1.0079 + 173 3 H 1 5.214100 6.506150 34.125300 1.00 1.0079 + 174 3 H 1 5.755130 7.638980 35.140400 1.00 1.0079 + 175 3 H 1 0.734180 1.767030 26.768200 1.00 1.0079 + 176 3 H 1 1.283890 7.186610 13.235600 1.00 1.0079 + 177 3 H 1 1.604350 0.625366 27.114200 1.00 1.0079 + 178 3 H 1 3.953020 4.557310 10.812500 1.00 1.0079 + 179 3 H 1 1.841440 1.888620 25.316500 1.00 1.0079 + 180 3 H 1 1.101530 3.128700 37.760900 1.00 1.0079 + 181 3 H 1 6.534040 2.872540 11.206300 1.00 1.0079 + 182 3 H 1 3.964340 3.372420 13.975900 1.00 1.0079 + 183 3 H 1 1.562420 1.625050 23.828700 1.00 1.0079 + 184 3 H 1 0.937763 7.504530 37.647200 1.00 1.0079 + 185 3 H 1 3.430890 2.911990 12.590900 1.00 1.0079 + 186 3 H 1 0.100028 2.648560 13.280600 1.00 1.0079 + 187 3 H 1 1.072450 1.449550 18.529000 1.00 1.0079 + 188 3 H 1 0.439810 2.699390 17.964500 1.00 1.0079 + 189 4 O 8 2.961710 5.124160 0.189070 6.00 15.9994 + 190 4 O 8 0.771144 1.004600 2.220810 6.00 15.9994 + 191 4 O 8 2.867570 3.013000 2.202010 6.00 15.9994 + 192 4 O 8 6.833890 0.488006 14.217800 6.00 15.9994 + 193 4 O 8 7.204350 1.008780 0.271000 6.00 15.9994 + 194 4 O 8 4.990710 2.016630 15.679800 6.00 15.9994 + 195 4 O 8 5.276940 5.321920 29.329800 6.00 15.9994 + 196 4 O 8 0.644149 5.274050 2.042290 6.00 15.9994 + 197 4 O 8 5.099210 0.893161 2.243930 6.00 15.9994 + 198 4 O 8 7.085170 7.257200 1.998070 6.00 15.9994 + 199 4 O 8 2.999070 7.288220 2.080810 6.00 15.9994 + 200 4 O 8 5.028260 5.167280 2.207510 6.00 15.9994 + 201 4 O 8 2.706890 0.883313 0.233754 6.00 15.9994 + 202 4 O 8 4.751470 7.078880 25.542600 6.00 15.9994 + 203 4 O 8 7.067910 5.263490 38.542300 6.00 15.9994 + 204 4 O 8 7.124540 3.165410 2.089340 6.00 15.9994 + 205 4 O 8 0.707124 7.146870 38.540100 6.00 15.9994 + 206 4 O 8 3.087110 0.427154 34.931600 6.00 15.9994 + 207 4 O 8 2.146010 6.492140 17.786600 6.00 15.9994 + 208 4 O 8 0.747010 7.278970 4.221060 6.00 15.9994 + 209 4 O 8 0.795137 3.187720 4.410500 6.00 15.9994 + 210 4 O 8 7.130100 5.246080 4.265090 6.00 15.9994 + 211 4 O 8 7.108660 3.132690 6.515250 6.00 15.9994 + 212 4 O 8 0.375206 5.869770 12.621000 6.00 15.9994 + 213 4 O 8 2.879070 3.061360 6.456280 6.00 15.9994 + 214 4 O 8 7.261630 0.918413 8.585390 6.00 15.9994 + 215 4 O 8 5.125700 7.300610 31.318900 6.00 15.9994 + 216 4 O 8 7.049070 5.142840 8.635820 6.00 15.9994 + 217 4 O 8 0.620773 5.193980 6.590650 6.00 15.9994 + 218 4 O 8 2.762920 0.932001 8.575630 6.00 15.9994 + 219 4 O 8 5.135840 3.169620 8.627520 6.00 15.9994 + 220 4 O 8 2.887180 5.124850 8.295050 6.00 15.9994 + 221 4 O 8 1.060120 4.143720 32.619800 6.00 15.9994 + 222 4 O 8 0.744789 2.943880 8.688430 6.00 15.9994 + 223 4 O 8 4.998490 7.381080 8.668580 6.00 15.9994 + 224 4 O 8 4.184560 8.015280 16.732200 6.00 15.9994 + 225 4 O 8 6.890640 1.582510 24.568200 6.00 15.9994 + 226 4 O 8 7.615990 2.799780 26.981300 6.00 15.9994 + 227 4 O 8 0.760173 4.607610 22.949500 6.00 15.9994 + 228 4 O 8 4.998400 5.118560 6.400550 6.00 15.9994 + 229 4 O 8 5.099390 7.229940 4.274480 6.00 15.9994 + 230 4 O 8 8.470920 8.041400 33.381000 6.00 15.9994 + 231 4 O 8 2.843630 5.112450 4.275520 6.00 15.9994 + 232 4 O 8 2.794060 0.807156 4.366620 6.00 15.9994 + 233 4 O 8 3.792800 4.207400 34.671500 6.00 15.9994 + 234 4 O 8 4.861620 7.567900 21.156000 6.00 15.9994 + 235 4 O 8 5.053560 0.840494 6.436600 6.00 15.9994 + 236 4 O 8 7.172150 0.986709 4.387570 6.00 15.9994 + 237 4 O 8 4.943720 2.983220 4.327410 6.00 15.9994 + 238 4 O 8 2.946110 7.396450 6.345970 6.00 15.9994 + 239 4 O 8 5.082770 3.426710 18.248700 6.00 15.9994 + 240 4 O 8 0.812978 0.971389 6.438180 6.00 15.9994 + 241 4 O 8 7.137550 7.307100 6.383680 6.00 15.9994 + 242 4 O 8 3.478570 0.958035 30.006700 6.00 15.9994 + 243 4 O 8 4.265470 0.565433 23.841900 6.00 15.9994 + 244 4 O 8 4.946070 7.395590 38.421500 6.00 15.9994 + 245 4 O 8 3.948160 3.072260 27.386700 6.00 15.9994 + 246 4 O 8 5.704470 3.930300 23.549600 6.00 15.9994 + 247 4 O 8 5.060370 5.483540 36.631000 6.00 15.9994 + 248 4 O 8 0.894651 3.843200 14.332800 6.00 15.9994 + 249 4 O 8 6.980220 3.568430 10.759000 6.00 15.9994 + 250 4 O 8 1.444220 3.103110 30.327400 6.00 15.9994 + 251 4 O 8 2.854380 3.181940 10.641800 6.00 15.9994 + 252 4 O 8 7.518300 8.116820 29.160000 6.00 15.9994 + 253 4 O 8 7.155680 4.876260 19.457600 6.00 15.9994 + 254 4 O 8 2.306920 2.960800 36.768900 6.00 15.9994 + 255 4 O 8 7.700610 2.011000 29.535900 6.00 15.9994 + 256 4 O 8 7.029280 2.764150 36.613700 6.00 15.9994 + 257 4 O 8 7.583580 5.065860 34.917500 6.00 15.9994 + 258 4 O 8 8.380060 2.060230 12.527100 6.00 15.9994 + 259 4 O 8 0.334416 1.764690 17.989800 6.00 15.9994 + 260 4 O 8 2.611570 6.244830 21.448900 6.00 15.9994 + 261 4 O 8 6.855600 7.276180 17.858000 6.00 15.9994 + 262 4 O 8 3.382580 2.702680 13.570800 6.00 15.9994 + 263 4 O 8 4.930770 7.975590 28.159000 6.00 15.9994 + 264 4 O 8 1.571900 2.359600 24.440700 6.00 15.9994 + 265 4 O 8 0.304014 4.550860 17.139700 6.00 15.9994 + 266 4 O 8 1.834000 7.202260 24.837300 6.00 15.9994 + 267 4 O 8 1.721180 1.547720 26.936300 6.00 15.9994 + 268 4 O 8 4.471590 8.226770 12.720000 6.00 15.9994 + 269 4 O 8 5.516820 7.440450 34.204800 6.00 15.9994 + 270 4 O 8 0.205106 8.051200 16.058600 6.00 15.9994 + 271 4 O 8 2.364770 6.512750 33.503100 6.00 15.9994 + 272 4 O 8 5.327960 2.879340 30.551800 6.00 15.9994 + 273 4 O 8 0.703309 3.085930 0.062619 6.00 15.9994 + 274 4 O 8 2.504540 0.614667 18.919200 6.00 15.9994 + 275 4 O 8 0.940087 7.117510 27.637800 6.00 15.9994 + 276 4 O 8 5.113780 3.098690 38.573600 6.00 15.9994 + 277 4 O 8 0.780725 4.740940 10.423900 6.00 15.9994 + 278 4 O 8 3.240540 2.228810 21.516200 6.00 15.9994 + 279 4 O 8 3.543700 4.522780 25.061500 6.00 15.9994 + 280 4 O 8 5.231160 1.310220 10.530900 6.00 15.9994 + 281 4 O 8 2.415010 5.187820 28.942700 6.00 15.9994 + 282 4 O 8 7.066310 7.457840 10.491500 6.00 15.9994 + 283 4 O 8 0.368771 0.367397 23.077100 6.00 15.9994 + 284 4 O 8 6.148430 1.289440 19.668700 6.00 15.9994 + 285 4 O 8 2.686260 7.270310 10.655400 6.00 15.9994 + 286 4 O 8 4.527220 5.345150 14.583300 6.00 15.9994 + 287 4 O 8 4.437800 5.412440 10.593600 6.00 15.9994 + 288 4 O 8 0.819409 2.006100 34.240800 6.00 15.9994 + 289 4 O 8 1.896670 7.575920 13.930000 6.00 15.9994 + 290 4 O 8 1.381970 0.931575 10.803900 6.00 15.9994 + 291 4 O 8 6.649320 5.692530 21.869100 6.00 15.9994 + 292 4 O 8 6.906960 7.480220 36.384500 6.00 15.9994 + 293 4 O 8 7.100410 5.306390 27.068500 6.00 15.9994 + 294 4 O 8 2.424960 4.009620 19.502800 6.00 15.9994 + 295 4 O 8 0.807042 5.157930 36.705000 6.00 15.9994 + 296 4 O 8 0.091167 7.265980 20.934600 6.00 15.9994 + 297 4 O 8 4.914290 1.088110 36.581900 6.00 15.9994 + 298 4 O 8 5.825060 2.428650 33.838900 6.00 15.9994 + 299 4 O 8 6.186320 5.961810 12.773200 6.00 15.9994 + 300 4 O 8 2.714060 7.179650 36.687600 6.00 15.9994 + 301 4 O 8 0.255691 0.716359 36.786400 6.00 15.9994 + 302 4 O 8 0.759642 7.411320 8.300850 6.00 15.9994 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 3.00E-07 + 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-07 + max_scf 15 + No outer loop optimization + step_size 5.00E-01 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 96 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 600.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -90 89 Points: 180 + PW_GRID| Bounds 2 -90 89 Points: 180 + PW_GRID| Bounds 3 -405 404 Points: 810 + PW_GRID| Volume element (a.u.^3) 0.7238E-03 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 273375.0 273420 273240 + PW_GRID| G-Rays 1518.8 1519 1518 + PW_GRID| Real Space Points 273375.0 291600 145800 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 96 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -54 53 Points: 108 + PW_GRID| Bounds 2 -54 53 Points: 108 + PW_GRID| Bounds 3 -240 239 Points: 480 + PW_GRID| Volume element (a.u.^3) 0.3393E-02 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 58320.0 59184 57240 + PW_GRID| G-Rays 540.0 548 530 + PW_GRID| Real Space Points 58320.0 103680 51840 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 8 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -135 134 Points: 270 + PW_GRID| Volume element (a.u.^3) 0.1954E-01 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 10125.0 10440 9780 + PW_GRID| G-Rays 168.8 174 163 + PW_GRID| Real Space Points 10125.0 10800 9450 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 96 processors + PW_GRID| Real space group dimensions 8 12 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -18 17 Points: 36 + PW_GRID| Bounds 2 -18 17 Points: 36 + PW_GRID| Bounds 3 -80 79 Points: 160 + PW_GRID| Volume element (a.u.^3) 0.9160E-01 Volume (a.u.^3) 18994.9215 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 2160.0 2484 1728 + PW_GRID| G-Rays 60.0 69 48 + PW_GRID| Real Space Points 2160.0 2400 1920 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -90 89 Points: 180 + RS_GRID| Bounds 2 -90 89 Points: 180 + RS_GRID| Bounds 3 -405 404 Points: 810 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 35 + RS_GRID| Real space distribution over 24 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 35 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 115.0 115 115 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 103.8 104 103 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -54 53 Points: 108 + RS_GRID| Bounds 2 -54 53 Points: 108 + RS_GRID| Bounds 3 -240 239 Points: 480 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 30 + RS_GRID| Real space distribution over 24 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 30 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 87.0 87 87 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 80.0 80 80 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -135 134 Points: 270 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -18 17 Points: 36 + RS_GRID| Bounds 2 -18 17 Points: 36 + RS_GRID| Bounds 3 -80 79 Points: 160 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Spin 1 + + Number of electrons: 756 + Number of occupied orbitals: 756 + Number of molecular orbitals: 756 + + Spin 2 + + Number of electrons: 756 + Number of occupied orbitals: 756 + Number of molecular orbitals: 756 + + Number of orbital functions: 3262 + Number of independent orbital functions: 3262 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:280 :: User requested to restart the *** + *** wavefunction from the file named: DPGEN-RESTART.wfn. This file does *** + *** not exist. Please check the existence of the file or change properly *** + *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** + *** using ATOMIC 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: Al + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243225 + 7 0.635733E-01 -143.923519213985 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130419 + 10 0.686786E-02 -143.923663275204 + 11 0.106180E-01 -143.923658166179 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808485 + 15 0.582658E-02 -143.923666909339 + 16 0.380707E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161271 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397551 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417919 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440263 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451159 + Kinetic Energy :: 82.204907789880 + Potential Energy :: -226.128581231060 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497973 + XC Energy :: -14.037196260317 + Coulomb Energy :: 113.621315317111 + Total Pseudopotential Energy :: -325.740769048217 + Local Pseudopotential Energy :: -294.653926123523 + Nonlocal Pseudopotential Energy :: -31.086842924694 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.644931 -126.394991 + 1 beta 0 1.000 -4.506275 -122.621982 + + 1 alpha 1 3.000 -3.155520 -85.866070 + 1 beta 1 3.000 -3.021384 -82.216045 + + 1 alpha 2 5.000 -1.043107 -28.384388 + 1 beta 2 2.000 -0.926587 -25.213717 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: Co + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 15.00 + Total number of electrons 25.00 + Multiplicity quartet + Alpha Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 2.00 + Beta Electrons + S [ 1.00 1.00] 1.00 + P [ 3.00] 3.00 + D 5.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 3.04992 -142.792613309736 + 2 9.38670 -141.393967195469 + 3 0.493816 -143.914365551236 + 4 0.902072E-01 -143.922741133468 + 5 0.330034E-01 -143.923385186826 + 6 0.879178E-01 -143.922868243225 + 7 0.635733E-01 -143.923519213985 + 8 0.696867E-01 -143.923481182864 + 9 0.161759 -143.922720130419 + 10 0.686786E-02 -143.923663275204 + 11 0.106180E-01 -143.923658166179 + 12 0.846532E-02 -143.923661997206 + 13 0.903049E-02 -143.923660604258 + 14 0.886428E-02 -143.923660808485 + 15 0.582658E-02 -143.923666909339 + 16 0.380707E-02 -143.923670276375 + 17 0.622896E-02 -143.923671738055 + 18 0.636438E-02 -143.923671691135 + 19 0.656526E-02 -143.923671598138 + 20 0.655799E-02 -143.923671596368 + 21 0.601183E-02 -143.923671841808 + 22 0.125136E-02 -143.923673161271 + 23 0.129934E-02 -143.923673165713 + 24 0.130220E-02 -143.923673164896 + 25 0.130974E-02 -143.923673162226 + 26 0.131719E-02 -143.923673159449 + 27 0.117247E-02 -143.923673208735 + 28 0.100055E-02 -143.923673397633 + 29 0.100449E-02 -143.923673397635 + 30 0.100480E-02 -143.923673397614 + 31 0.100566E-02 -143.923673397551 + 32 0.100716E-02 -143.923673397438 + 33 0.673413E-03 -143.923673417919 + 34 0.205773E-03 -143.923673434453 + 35 0.205780E-03 -143.923673434452 + 36 0.205802E-03 -143.923673434451 + 37 0.205852E-03 -143.923673434448 + 38 0.206136E-03 -143.923673434431 + 39 0.216122E-03 -143.923673439497 + 40 0.158451E-03 -143.923673440264 + 41 0.158465E-03 -143.923673440263 + 42 0.158473E-03 -143.923673440264 + 43 0.158473E-03 -143.923673440264 + 44 0.158081E-03 -143.923673440268 + 45 0.106295E-03 -143.923673440768 + 46 0.324777E-04 -143.923673441180 + 47 0.324758E-04 -143.923673441180 + 48 0.324750E-04 -143.923673441180 + 49 0.324759E-04 -143.923673441180 + 50 0.325435E-04 -143.923673441180 + No convergence within maximum number of iterations + + Energy components [Hartree] Total Energy :: -143.923673441180 + Band Energy :: -34.750628451159 + Kinetic Energy :: 82.204907789880 + Potential Energy :: -226.128581231060 + Virial (-V/T) :: 2.750791738725 + Core Energy :: -243.507792497973 + XC Energy :: -14.037196260317 + Coulomb Energy :: 113.621315317111 + Total Pseudopotential Energy :: -325.740769048217 + Local Pseudopotential Energy :: -294.653926123523 + Nonlocal Pseudopotential Energy :: -31.086842924694 + Confinement :: 0.280687603640 + + Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV] + + 1 alpha 0 1.000 -4.506275 -122.621982 + 1 beta 0 1.000 -4.644931 -126.394991 + + 1 alpha 1 3.000 -3.021384 -82.216045 + 1 beta 1 3.000 -3.155520 -85.866070 + + 1 alpha 2 2.000 -0.926587 -25.213717 + 1 beta 2 5.000 -1.043107 -28.384388 + + + Total Electron Density at R=0: 0.000416 + + Guess for atomic kind: H + + Electronic structure + Total number of core electrons 0.00 + Total number of valence electrons 1.00 + Total number of electrons 1.00 + Multiplicity not specified + S 1.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.250972E-02 -0.375256815885 + 2 0.570752E-04 -0.375258666164 + 3 0.832405E-09 -0.375258667122 + + Energy components [Hartree] Total Energy :: -0.375258667122 + Band Energy :: -0.076317618391 + Kinetic Energy :: 0.771356566341 + Potential Energy :: -1.146615233463 + Virial (-V/T) :: 1.486491829455 + Core Energy :: -0.456090715790 + XC Energy :: -0.314218627334 + Coulomb Energy :: 0.395050676003 + Total Pseudopotential Energy :: -1.238482237174 + Local Pseudopotential Energy :: -1.238482237174 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.110349550431 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.076318 -2.076708 + + + Total Electron Density at R=0: 0.425022 + + Guess for atomic kind: O + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 6.00 + Total number of electrons 8.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 4.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.702811 -15.577904332270 + 2 0.612408 -15.588447180504 + 3 0.955344E-02 -15.655871208406 + 4 0.223754E-02 -15.655885053552 + 5 0.157183E-02 -15.655885461027 + 6 0.124953E-02 -15.655885607150 + 7 0.312011E-06 -15.655885858066 + + Energy components [Hartree] Total Energy :: -15.655885858066 + Band Energy :: -2.983128125584 + Kinetic Energy :: 11.754765134683 + Potential Energy :: -27.410650992749 + Virial (-V/T) :: 2.331875684345 + Core Energy :: -26.153522949071 + XC Energy :: -3.157392363346 + Coulomb Energy :: 13.655029454351 + Total Pseudopotential Energy :: -37.943026860963 + Local Pseudopotential Energy :: -39.220419683052 + Nonlocal Pseudopotential Energy :: 1.277392822089 + Confinement :: 0.347387772086 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.861522 -23.443215 + + 1 1 4.000 -0.315021 -8.572154 + + + Total Electron Density at R=0: 0.000093 + + Spin 1 + Re-scaling the density matrix to get the right number of electrons for spin 1 + # Electrons Trace(P) Scaling factor + 756 716.000 1.056 + + Spin 2 + Re-scaling the density matrix to get the right number of electrons for spin 2 + # Electrons Trace(P) Scaling factor + 756 716.000 1.056 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 3.1 0.02810212 -7457.4351580507 -7.46E+03 + 2 OT LS 0.83E-01 1.8 -7618.7710694284 + 3 OT CG 0.83E-01 3.4 0.00636647 -7618.2185401772 -1.61E+02 + 4 OT LS 0.33E+00 1.8 -7631.1028706834 + 5 OT CG 0.33E+00 3.4 0.00358973 -7657.5447589502 -3.93E+01 + 6 OT LS 0.26E+00 1.7 -7665.3110799172 + 7 OT CG 0.26E+00 3.4 0.00478039 -7665.7834064179 -8.24E+00 + 8 OT LS 0.33E+00 1.7 -7683.7420994201 + 9 OT CG 0.33E+00 3.4 0.00332067 -7684.7111054093 -1.89E+01 + 10 OT LS 0.31E+00 1.7 -7693.2876223544 + 11 OT CG 0.31E+00 3.4 0.00233919 -7693.3577252495 -8.65E+00 + 12 OT LS 0.51E+00 1.7 -7698.9656639509 + 13 OT CG 0.51E+00 3.4 0.00280091 -7700.0662956310 -6.71E+00 + 14 OT LS 0.29E+00 1.7 -7702.6237189557 + 15 OT CG 0.29E+00 3.4 0.00220070 -7705.6215361384 -5.56E+00 + 16 OT LS 0.39E+00 1.7 -7709.8898890845 + 17 OT CG 0.39E+00 3.4 0.00179639 -7710.2071319986 -4.59E+00 + 18 OT LS 0.53E+00 1.7 -7714.1666386195 + 19 OT CG 0.53E+00 3.4 0.00168715 -7714.4518024724 -4.24E+00 + 20 OT LS 0.43E+00 1.7 -7717.3291478621 + 21 OT CG 0.43E+00 3.4 0.00140602 -7717.4513083344 -3.00E+00 + 22 OT LS 0.48E+00 1.8 -7719.7703408236 + 23 OT CG 0.48E+00 3.4 0.00124909 -7719.7927390022 -2.34E+00 + 24 OT LS 0.49E+00 1.8 -7721.7055930953 + 25 OT CG 0.49E+00 3.4 0.00104646 -7721.7089800161 -1.92E+00 + 26 OT LS 0.49E+00 1.8 -7723.0403498153 + 27 OT CG 0.49E+00 3.4 0.00098535 -7723.0405466772 -1.33E+00 + 28 OT LS 0.49E+00 1.7 -7724.2095733689 + 29 OT CG 0.49E+00 3.4 0.00084313 -7724.2096344594 -1.17E+00 + 30 OT LS 0.52E+00 1.7 -7725.1162664079 + 31 OT CG 0.52E+00 3.4 0.00076263 -7725.1184371803 -9.09E-01 + 32 OT LS 0.46E+00 1.8 -7725.7737301788 + 33 OT CG 0.46E+00 3.4 0.00070350 -7725.7823312963 -6.64E-01 + 34 OT LS 0.56E+00 1.8 -7726.4470094323 + 35 OT CG 0.56E+00 3.4 0.00064876 -7726.4688224263 -6.86E-01 + 36 OT LS 0.47E+00 1.7 -7726.9436539757 + 37 OT CG 0.47E+00 3.4 0.00058170 -7726.9612013170 -4.92E-01 + 38 OT LS 0.55E+00 1.7 -7727.4110886109 + 39 OT CG 0.55E+00 3.4 0.00054549 -7727.4196917213 -4.58E-01 + 40 OT LS 0.48E+00 1.8 -7727.7626539042 + 41 OT CG 0.48E+00 3.4 0.00048955 -7727.7704108755 -3.51E-01 + 42 OT LS 0.55E+00 1.7 -7728.0907123790 + 43 OT CG 0.55E+00 3.4 0.00047772 -7728.0963861697 -3.26E-01 + 44 OT LS 0.48E+00 1.7 -7728.3597506557 + 45 OT CG 0.48E+00 3.4 0.00042894 -7728.3660588153 -2.70E-01 + 46 OT LS 0.54E+00 1.7 -7728.6092488488 + 47 OT CG 0.54E+00 3.4 0.00042442 -7728.6126781879 -2.47E-01 + 48 OT LS 0.53E+00 1.8 -7728.8480369769 + 49 OT CG 0.53E+00 3.4 0.00039936 -7728.8481910915 -2.36E-01 + 50 OT LS 0.55E+00 1.7 -7729.0646873724 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4019.68880194058966 + Hartree energy: 3434.21476142080064 + Exchange-correlation energy: -1056.13298464055651 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 2.71524387404235 + + Total energy: -7729.06468737235718 + + outer SCF iter = 1 RMS gradient = 0.40E-03 energy = -7729.0646873724 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.6 0.00122807 -7729.0649722487 -2.17E-01 + 2 OT LS 0.99E-01 1.7 -7729.4204685397 + 3 OT CG 0.99E-01 3.4 0.00165708 -7729.4343551159 -3.69E-01 + 4 OT LS 0.60E-01 1.8 -7729.6706945187 + 5 OT CG 0.60E-01 3.4 0.00193177 -7729.8416052171 -4.07E-01 + 6 OT LS 0.45E-01 1.8 -7730.2132320207 + 7 OT CG 0.45E-01 3.4 0.00184656 -7730.2573168813 -4.16E-01 + 8 OT LS 0.38E-01 1.7 -7730.5641269088 + 9 OT CG 0.38E-01 3.4 0.00157155 -7730.5743365684 -3.17E-01 + 10 OT LS 0.39E-01 1.7 -7730.8142448000 + 11 OT CG 0.39E-01 3.4 0.00124925 -7730.8145454957 -2.40E-01 + 12 OT LS 0.54E-01 1.7 -7731.0075896009 + 13 OT CG 0.54E-01 3.4 0.00115150 -7731.0236381318 -2.09E-01 + 14 OT LS 0.45E-01 1.8 -7731.1659489428 + 15 OT CG 0.45E-01 3.4 0.00098373 -7731.1715417801 -1.48E-01 + 16 OT LS 0.66E-01 1.7 -7731.3128078068 + 17 OT CG 0.66E-01 3.4 0.00105240 -7731.3278131414 -1.56E-01 + 18 OT LS 0.54E-01 1.8 -7731.4692042879 + 19 OT CG 0.54E-01 3.4 0.00089338 -7731.4754220136 -1.48E-01 + 20 OT LS 0.58E-01 1.7 -7731.5892041585 + 21 OT CG 0.58E-01 3.4 0.00082802 -7731.5896587753 -1.14E-01 + 22 OT LS 0.59E-01 1.7 -7731.6894860003 + 23 OT CG 0.59E-01 3.4 0.00076456 -7731.6895181408 -9.99E-02 + 24 OT LS 0.59E-01 1.7 -7731.7750652016 + 25 OT CG 0.59E-01 3.4 0.00072110 -7731.7750675554 -8.55E-02 + 26 OT LS 0.70E-01 1.8 -7731.8630031531 + 27 OT CG 0.70E-01 3.4 0.00074076 -7731.8649942057 -8.99E-02 + 28 OT LS 0.60E-01 1.7 -7731.9429518815 + 29 OT CG 0.60E-01 3.4 0.00067867 -7731.9455390107 -8.05E-02 + 30 OT LS 0.64E-01 1.8 -7732.0175262717 + 31 OT CG 0.64E-01 3.4 0.00063071 -7732.0177717915 -7.22E-02 + 32 OT LS 0.62E-01 1.7 -7732.0778589082 + 33 OT CG 0.62E-01 3.4 0.00060898 -7732.0779468589 -6.02E-02 + 34 OT LS 0.70E-01 1.7 -7732.1406136242 + 35 OT CG 0.70E-01 3.4 0.00060531 -7732.1413598329 -6.34E-02 + 36 OT LS 0.66E-01 1.7 -7732.2004526052 + 37 OT CG 0.66E-01 3.4 0.00058296 -7732.2006719767 -5.93E-02 + 38 OT LS 0.65E-01 1.7 -7732.2551241985 + 39 OT CG 0.65E-01 3.4 0.00055719 -7732.2551388216 -5.45E-02 + 40 OT LS 0.63E-01 1.7 -7732.3029928428 + 41 OT CG 0.63E-01 3.4 0.00052367 -7732.3030821092 -4.79E-02 + 42 OT LS 0.66E-01 1.7 -7732.3472878200 + 43 OT CG 0.66E-01 3.4 0.00050985 -7732.3473498699 -4.43E-02 + 44 OT LS 0.66E-01 1.7 -7732.3896578216 + 45 OT CG 0.66E-01 3.4 0.00048633 -7732.3896569220 -4.23E-02 + 46 OT LS 0.66E-01 1.7 -7732.4277933791 + 47 OT CG 0.66E-01 3.4 0.00045956 -7732.4278010638 -3.81E-02 + 48 OT LS 0.66E-01 1.7 -7732.4621616015 + 49 OT CG 0.66E-01 3.4 0.00043147 -7732.4621612072 -3.44E-02 + 50 OT LS 0.65E-01 1.7 -7732.4917262923 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.95971197794370 + Hartree energy: 3437.05009726644312 + Exchange-correlation energy: -1057.64009463223738 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.68906906282677 + + Total energy: -7732.49172629225632 + + outer SCF iter = 2 RMS gradient = 0.43E-03 energy = -7732.4917262923 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.6 0.00044000 -7732.4917486737 -2.96E-02 + 2 OT LS 0.42E-01 1.7 -7732.4952003062 + 3 OT CG 0.42E-01 3.3 0.00047483 -7732.5117418030 -2.00E-02 + 4 OT LS 0.80E-01 1.7 -7732.5461641109 + 5 OT CG 0.80E-01 3.4 0.00071128 -7732.5562575810 -4.45E-02 + 6 OT LS 0.44E-01 1.7 -7732.5723075218 + 7 OT CG 0.44E-01 3.4 0.00049969 -7732.6107701819 -5.45E-02 + 8 OT LS 0.46E-01 1.7 -7732.6391261910 + 9 OT CG 0.46E-01 3.4 0.00034773 -7732.6392042254 -2.84E-02 + 10 OT LS 0.44E-01 1.7 -7732.6522875894 + 11 OT CG 0.44E-01 3.4 0.00024700 -7732.6523179234 -1.31E-02 + 12 OT LS 0.55E-01 1.7 -7732.6602694553 + 13 OT CG 0.55E-01 3.4 0.00021515 -7732.6606037068 -8.29E-03 + 14 OT LS 0.47E-01 1.7 -7732.6657949166 + 15 OT CG 0.47E-01 3.4 0.00020408 -7732.6659560034 -5.35E-03 + 16 OT LS 0.53E-01 1.7 -7732.6713537634 + 17 OT CG 0.53E-01 3.4 0.00021324 -7732.6714335524 -5.48E-03 + 18 OT LS 0.57E-01 1.7 -7732.6777975981 + 19 OT CG 0.57E-01 3.4 0.00021344 -7732.6778222160 -6.39E-03 + 20 OT LS 0.62E-01 1.7 -7732.6846844227 + 21 OT CG 0.62E-01 3.4 0.00020379 -7732.6847162107 -6.89E-03 + 22 OT LS 0.53E-01 1.8 -7732.6900305747 + 23 OT CG 0.53E-01 3.4 0.00018584 -7732.6901611581 -5.44E-03 + 24 OT LS 0.51E-01 1.7 -7732.6944869026 + 25 OT CG 0.51E-01 3.4 0.00017582 -7732.6944974934 -4.34E-03 + 26 OT LS 0.54E-01 1.8 -7732.6985620820 + 27 OT CG 0.54E-01 3.4 0.00015417 -7732.6985694998 -4.07E-03 + 28 OT LS 0.61E-01 1.7 -7732.7020733297 + 29 OT CG 0.61E-01 3.4 0.00014172 -7732.7021213639 -3.55E-03 + 30 OT LS 0.60E-01 1.8 -7732.7050834756 + 31 OT CG 0.60E-01 3.4 0.00013768 -7732.7050840661 -2.96E-03 + 32 OT LS 0.49E-01 1.8 -7732.7072231995 + 33 OT CG 0.49E-01 3.4 0.00012256 -7732.7073515021 -2.27E-03 + 34 OT LS 0.57E-01 1.8 -7732.7094118166 + 35 OT CG 0.57E-01 3.4 0.00011118 -7732.7094552300 -2.10E-03 + 36 OT LS 0.58E-01 1.7 -7732.7112109558 + 37 OT CG 0.58E-01 3.4 0.00010232 -7732.7112112658 -1.76E-03 + 38 OT LS 0.50E-01 1.8 -7732.7124695434 + 39 OT CG 0.50E-01 3.4 0.00009141 -7732.7125006712 -1.29E-03 + 40 OT LS 0.51E-01 1.7 -7732.7135485193 + 41 OT CG 0.51E-01 3.4 0.00008129 -7732.7135488270 -1.05E-03 + 42 OT LS 0.58E-01 1.7 -7732.7144752519 + 43 OT CG 0.58E-01 3.4 0.00007536 -7732.7144880826 -9.39E-04 + 44 OT LS 0.54E-01 1.7 -7732.7152415139 + 45 OT CG 0.54E-01 3.4 0.00007068 -7732.7152449597 -7.57E-04 + 46 OT LS 0.54E-01 1.8 -7732.7159152989 + 47 OT CG 0.54E-01 3.4 0.00006513 -7732.7159153236 -6.70E-04 + 48 OT LS 0.54E-01 1.7 -7732.7164830260 + 49 OT CG 0.54E-01 3.4 0.00005909 -7732.7164830321 -5.68E-04 + 50 OT LS 0.51E-01 1.8 -7732.7169199664 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64516980690360 + Hartree energy: 3437.41335551075235 + Exchange-correlation energy: -1057.73803396397307 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.51309864713360 + + Total energy: -7732.71691996641675 + + outer SCF iter = 3 RMS gradient = 0.59E-04 energy = -7732.7169199664 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00005932 -7732.7169218506 -4.39E-04 + 2 OT LS 0.27E-01 1.7 -7732.7162791758 + 3 OT CG 0.27E-01 3.3 0.00004987 -7732.7171590896 -2.37E-04 + 4 OT LS 0.81E-01 1.7 -7732.7174380778 + 5 OT CG 0.81E-01 3.3 0.00006310 -7732.7176577444 -4.99E-04 + 6 OT LS 0.54E-01 1.7 -7732.7180411736 + 7 OT CG 0.54E-01 3.3 0.00005988 -7732.7181834341 -5.26E-04 + 8 OT LS 0.49E-01 1.7 -7732.7186093948 + 9 OT CG 0.49E-01 3.3 0.00005551 -7732.7186137659 -4.30E-04 + 10 OT LS 0.52E-01 1.7 -7732.7190060594 + 11 OT CG 0.52E-01 3.3 0.00005463 -7732.7190075162 -3.94E-04 + 12 OT LS 0.50E-01 1.7 -7732.7193724231 + 13 OT CG 0.50E-01 3.3 0.00005343 -7732.7193731315 -3.66E-04 + 14 OT LS 0.56E-01 1.7 -7732.7197623691 + 15 OT CG 0.56E-01 3.3 0.00005740 -7732.7197671821 -3.94E-04 + 16 OT LS 0.60E-01 1.7 -7732.7202488465 + 17 OT CG 0.60E-01 3.3 0.00006248 -7732.7202501746 -4.83E-04 + 18 OT LS 0.55E-01 1.7 -7732.7207727205 + 19 OT CG 0.55E-01 3.3 0.00006504 -7732.7207774729 -5.27E-04 + 20 OT LS 0.53E-01 1.7 -7732.7213243632 + 21 OT CG 0.53E-01 3.3 0.00006690 -7732.7213257845 -5.48E-04 + 22 OT LS 0.52E-01 1.7 -7732.7218904490 + 23 OT CG 0.52E-01 3.3 0.00006320 -7732.7218910675 -5.65E-04 + 24 OT LS 0.53E-01 1.7 -7732.7224113122 + 25 OT CG 0.53E-01 3.3 0.00005908 -7732.7224116313 -5.21E-04 + 26 OT LS 0.49E-01 1.7 -7732.7228269656 + 27 OT CG 0.49E-01 3.3 0.00005474 -7732.7228305543 -4.19E-04 + 28 OT LS 0.50E-01 1.7 -7732.7232003606 + 29 OT CG 0.50E-01 3.3 0.00005191 -7732.7232005786 -3.70E-04 + 30 OT LS 0.51E-01 1.7 -7732.7235405162 + 31 OT CG 0.51E-01 3.4 0.00005009 -7732.7235406593 -3.40E-04 + 32 OT LS 0.51E-01 1.7 -7732.7238545597 + 33 OT CG 0.51E-01 3.3 0.00004833 -7732.7238545885 -3.14E-04 + 34 OT LS 0.48E-01 1.7 -7732.7241314846 + 35 OT CG 0.48E-01 3.4 0.00004514 -7732.7241322852 -2.78E-04 + 36 OT LS 0.56E-01 1.7 -7732.7244074084 + 37 OT CG 0.56E-01 3.3 0.00004476 -7732.7244124448 -2.80E-04 + 38 OT LS 0.53E-01 1.7 -7732.7246752844 + 39 OT CG 0.53E-01 3.3 0.00004460 -7732.7246758634 -2.63E-04 + 40 OT LS 0.51E-01 1.7 -7732.7249238936 + 41 OT CG 0.51E-01 3.3 0.00004101 -7732.7249245955 -2.49E-04 + 42 OT LS 0.56E-01 1.7 -7732.7251540798 + 43 OT CG 0.56E-01 3.3 0.00003918 -7732.7251559302 -2.31E-04 + 44 OT LS 0.50E-01 1.7 -7732.7253440124 + 45 OT CG 0.50E-01 3.3 0.00003747 -7732.7253463099 -1.90E-04 + 46 OT LS 0.53E-01 1.7 -7732.7255292879 + 47 OT CG 0.53E-01 3.3 0.00003552 -7732.7255297269 -1.83E-04 + 48 OT LS 0.53E-01 1.7 -7732.7256942076 + 49 OT CG 0.53E-01 3.3 0.00003193 -7732.7256942088 -1.64E-04 + 50 OT LS 0.51E-01 1.7 -7732.7258209835 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999748 0.0000000252 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000251 + Total charge density g-space grids: 0.0000000251 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.65560464291957 + Hartree energy: 3437.40651462958522 + Exchange-correlation energy: -1057.74732700589834 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50989671714404 + + Total energy: -7732.72582098348266 + + outer SCF iter = 4 RMS gradient = 0.32E-04 energy = -7732.7258209835 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00003233 -7732.7258213076 -1.27E-04 + 2 OT LS 0.27E-01 1.7 -7732.7256230431 + 3 OT CG 0.27E-01 3.3 0.00002762 -7732.7258909564 -6.96E-05 + 4 OT LS 0.77E-01 1.7 -7732.7259746896 + 5 OT CG 0.77E-01 3.3 0.00003433 -7732.7260352425 -1.44E-04 + 6 OT LS 0.48E-01 1.7 -7732.7261217346 + 7 OT CG 0.48E-01 3.3 0.00003164 -7732.7261735627 -1.38E-04 + 8 OT LS 0.41E-01 1.7 -7732.7262737400 + 9 OT CG 0.41E-01 3.4 0.00002684 -7732.7262759710 -1.02E-04 + 10 OT LS 0.39E-01 1.7 -7732.7263449218 + 11 OT CG 0.39E-01 3.3 0.00002271 -7732.7263452059 -6.92E-05 + 12 OT LS 0.41E-01 1.7 -7732.7263976126 + 13 OT CG 0.41E-01 3.3 0.00001925 -7732.7263977862 -5.26E-05 + 14 OT LS 0.47E-01 1.7 -7732.7264402617 + 15 OT CG 0.47E-01 3.3 0.00001668 -7732.7264409189 -4.31E-05 + 16 OT LS 0.48E-01 1.7 -7732.7264735945 + 17 OT CG 0.48E-01 3.3 0.00001548 -7732.7264735972 -3.27E-05 + 18 OT LS 0.50E-01 1.7 -7732.7265032999 + 19 OT CG 0.50E-01 3.3 0.00001597 -7732.7265033916 -2.98E-05 + 20 OT LS 0.55E-01 1.7 -7732.7265376667 + 21 OT CG 0.55E-01 3.3 0.00001735 -7732.7265378910 -3.45E-05 + 22 OT LS 0.58E-01 1.7 -7732.7265809060 + 23 OT CG 0.58E-01 3.3 0.00002000 -7732.7265810354 -4.31E-05 + 24 OT LS 0.53E-01 1.7 -7732.7266323100 + 25 OT CG 0.53E-01 3.3 0.00002206 -7732.7266328997 -5.19E-05 + 26 OT LS 0.54E-01 1.7 -7732.7266969526 + 27 OT CG 0.54E-01 3.3 0.00002409 -7732.7266969624 -6.41E-05 + 28 OT LS 0.51E-01 1.7 -7732.7267699733 + 29 OT CG 0.51E-01 3.4 0.00002505 -7732.7267701360 -7.32E-05 + 30 OT LS 0.50E-01 1.7 -7732.7268478908 + 31 OT CG 0.50E-01 3.4 0.00002540 -7732.7268479254 -7.78E-05 + 32 OT LS 0.47E-01 1.7 -7732.7269219791 + 33 OT CG 0.47E-01 3.3 0.00002464 -7732.7269224252 -7.45E-05 + 34 OT LS 0.51E-01 1.7 -7732.7269979618 + 35 OT CG 0.51E-01 3.3 0.00002495 -7732.7269983800 -7.60E-05 + 36 OT LS 0.51E-01 1.7 -7732.7270763304 + 37 OT CG 0.51E-01 3.3 0.00002674 -7732.7270763300 -7.79E-05 + 38 OT LS 0.48E-01 1.7 -7732.7271599819 + 39 OT CG 0.48E-01 3.3 0.00002587 -7732.7271604062 -8.41E-05 + 40 OT LS 0.59E-01 1.7 -7732.7272537280 + 41 OT CG 0.59E-01 3.4 0.00002928 -7732.7272568891 -9.65E-05 + 42 OT LS 0.51E-01 1.7 -7732.7273612531 + 43 OT CG 0.51E-01 3.3 0.00003044 -7732.7273642154 -1.07E-04 + 44 OT LS 0.52E-01 1.7 -7732.7274808898 + 45 OT CG 0.52E-01 3.4 0.00003073 -7732.7274808622 -1.17E-04 + 46 OT LS 0.51E-01 1.7 -7732.7275973954 + 47 OT CG 0.51E-01 3.3 0.00003420 -7732.7275974481 -1.17E-04 + 48 OT LS 0.50E-01 1.7 -7732.7277390447 + 49 OT CG 0.50E-01 3.3 0.00003437 -7732.7277392318 -1.42E-04 + 50 OT LS 0.47E-01 1.7 -7732.7278748317 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000090882 -0.0000090882 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000090882 + Total charge density g-space grids: -0.0000090882 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64238455346731 + Hartree energy: 3437.41412368791316 + Exchange-correlation energy: -1057.74515525350057 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.51128214765234 + + Total energy: -7732.72787483170032 + + outer SCF iter = 5 RMS gradient = 0.34E-04 energy = -7732.7278748317 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00003379 -7732.7278753187 -1.36E-04 + 2 OT LS 0.30E-01 1.7 -7732.7277285758 + 3 OT CG 0.30E-01 3.3 0.00003188 -7732.7279606440 -8.53E-05 + 4 OT LS 0.75E-01 1.7 -7732.7280812729 + 5 OT CG 0.75E-01 3.3 0.00003804 -7732.7281484379 -1.88E-04 + 6 OT LS 0.50E-01 1.7 -7732.7282855164 + 7 OT CG 0.50E-01 3.3 0.00003712 -7732.7283282081 -1.80E-04 + 8 OT LS 0.59E-01 1.7 -7732.7285243315 + 9 OT CG 0.59E-01 3.3 0.00003930 -7732.7285288168 -2.01E-04 + 10 OT LS 0.50E-01 1.7 -7732.7287152213 + 11 OT CG 0.50E-01 3.3 0.00003891 -7732.7287210542 -1.92E-04 + 12 OT LS 0.53E-01 1.7 -7732.7289191290 + 13 OT CG 0.53E-01 3.3 0.00003881 -7732.7289196415 -1.99E-04 + 14 OT LS 0.53E-01 1.7 -7732.7291167430 + 15 OT CG 0.53E-01 3.3 0.00003710 -7732.7291167434 -1.97E-04 + 16 OT LS 0.43E-01 1.7 -7732.7292543051 + 17 OT CG 0.43E-01 3.3 0.00003366 -7732.7292626055 -1.46E-04 + 18 OT LS 0.55E-01 1.7 -7732.7294089119 + 19 OT CG 0.55E-01 3.3 0.00003591 -7732.7294161906 -1.54E-04 + 20 OT LS 0.57E-01 1.7 -7732.7295974140 + 21 OT CG 0.57E-01 3.3 0.00003760 -7732.7295975804 -1.81E-04 + 22 OT LS 0.51E-01 1.7 -7732.7297695208 + 23 OT CG 0.51E-01 3.3 0.00003609 -7732.7297728882 -1.75E-04 + 24 OT LS 0.52E-01 1.7 -7732.7299376276 + 25 OT CG 0.52E-01 3.3 0.00003622 -7732.7299376788 -1.65E-04 + 26 OT LS 0.52E-01 1.7 -7732.7301042757 + 27 OT CG 0.52E-01 3.3 0.00003458 -7732.7301042764 -1.67E-04 + 28 OT LS 0.49E-01 1.7 -7732.7302482145 + 29 OT CG 0.49E-01 3.3 0.00003219 -7732.7302486357 -1.44E-04 + 30 OT LS 0.49E-01 1.7 -7732.7303753553 + 31 OT CG 0.49E-01 3.3 0.00003148 -7732.7303753742 -1.27E-04 + 32 OT LS 0.55E-01 1.7 -7732.7305083742 + 33 OT CG 0.55E-01 3.3 0.00003064 -7732.7305096370 -1.34E-04 + 34 OT LS 0.52E-01 1.7 -7732.7306289051 + 35 OT CG 0.52E-01 3.3 0.00003090 -7732.7306293838 -1.20E-04 + 36 OT LS 0.57E-01 1.7 -7732.7307619156 + 37 OT CG 0.57E-01 3.3 0.00003384 -7732.7307628462 -1.33E-04 + 38 OT LS 0.54E-01 1.7 -7732.7309144965 + 39 OT CG 0.54E-01 3.4 0.00003544 -7732.7309149131 -1.52E-04 + 40 OT LS 0.55E-01 1.7 -7732.7310836966 + 41 OT CG 0.55E-01 3.4 0.00003616 -7732.7310837084 -1.69E-04 + 42 OT LS 0.57E-01 1.7 -7732.7312671400 + 43 OT CG 0.57E-01 3.4 0.00003802 -7732.7312674550 -1.84E-04 + 44 OT LS 0.54E-01 1.7 -7732.7314590902 + 45 OT CG 0.54E-01 3.4 0.00003723 -7732.7314597599 -1.92E-04 + 46 OT LS 0.56E-01 1.7 -7732.7316493093 + 47 OT CG 0.56E-01 3.4 0.00003810 -7732.7316494125 -1.90E-04 + 48 OT LS 0.49E-01 1.7 -7732.7318197218 + 49 OT CG 0.49E-01 3.4 0.00003888 -7732.7318233793 -1.74E-04 + 50 OT LS 0.77E-01 1.7 -7732.7320704526 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.66401977063197 + Hartree energy: 3437.39999770714348 + Exchange-correlation energy: -1057.75345816817935 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50788020499482 + + Total energy: -7732.73207045264371 + + outer SCF iter = 6 RMS gradient = 0.39E-04 energy = -7732.7320704526 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00005064 -7732.7321055697 -2.82E-04 + 2 OT LS 0.24E-01 1.7 -7732.7314600003 + 3 OT CG 0.24E-01 3.3 0.00003454 -7732.7322599823 -1.54E-04 + 4 OT LS 0.55E-01 1.7 -7732.7323720132 + 5 OT CG 0.55E-01 3.3 0.00003562 -7732.7324232166 -1.63E-04 + 6 OT LS 0.50E-01 1.7 -7732.7325761041 + 7 OT CG 0.50E-01 3.3 0.00003518 -7732.7325782984 -1.55E-04 + 8 OT LS 0.56E-01 1.7 -7732.7327473482 + 9 OT CG 0.56E-01 3.3 0.00003870 -7732.7327497286 -1.71E-04 + 10 OT LS 0.54E-01 1.7 -7732.7329478032 + 11 OT CG 0.54E-01 3.3 0.00003981 -7732.7329482440 -1.99E-04 + 12 OT LS 0.47E-01 1.7 -7732.7331295207 + 13 OT CG 0.47E-01 3.3 0.00003760 -7732.7331330783 -1.85E-04 + 14 OT LS 0.52E-01 1.7 -7732.7333129634 + 15 OT CG 0.52E-01 3.3 0.00004039 -7732.7333144284 -1.81E-04 + 16 OT LS 0.56E-01 1.7 -7732.7335373569 + 17 OT CG 0.56E-01 3.3 0.00004446 -7732.7335382612 -2.24E-04 + 18 OT LS 0.46E-01 1.7 -7732.7337501831 + 19 OT CG 0.46E-01 3.3 0.00004369 -7732.7337611020 -2.23E-04 + 20 OT LS 0.51E-01 1.7 -7732.7339969447 + 21 OT CG 0.51E-01 3.3 0.00004507 -7732.7339989077 -2.38E-04 + 22 OT LS 0.54E-01 1.7 -7732.7342683279 + 23 OT CG 0.54E-01 3.3 0.00004633 -7732.7342691245 -2.70E-04 + 24 OT LS 0.49E-01 1.7 -7732.7345206027 + 25 OT CG 0.49E-01 3.4 0.00004335 -7732.7345248557 -2.56E-04 + 26 OT LS 0.49E-01 1.7 -7732.7347498279 + 27 OT CG 0.49E-01 3.4 0.00004155 -7732.7347498060 -2.25E-04 + 28 OT LS 0.51E-01 1.7 -7732.7349643893 + 29 OT CG 0.51E-01 3.4 0.00004065 -7732.7349645761 -2.15E-04 + 30 OT LS 0.46E-01 1.7 -7732.7351497364 + 31 OT CG 0.46E-01 3.4 0.00003849 -7732.7351518248 -1.87E-04 + 32 OT LS 0.45E-01 1.7 -7732.7353169195 + 33 OT CG 0.45E-01 3.4 0.00003478 -7732.7353169957 -1.65E-04 + 34 OT LS 0.41E-01 1.7 -7732.7354389201 + 35 OT CG 0.41E-01 3.4 0.00003069 -7732.7354400780 -1.23E-04 + 36 OT LS 0.46E-01 1.8 -7732.7355452028 + 37 OT CG 0.46E-01 3.4 0.00002841 -7732.7355461822 -1.06E-04 + 38 OT LS 0.51E-01 1.7 -7732.7356474113 + 39 OT CG 0.51E-01 3.3 0.00002721 -7732.7356487271 -1.03E-04 + 40 OT LS 0.48E-01 1.7 -7732.7357364893 + 41 OT CG 0.48E-01 3.3 0.00002458 -7732.7357368111 -8.81E-05 + 42 OT LS 0.43E-01 1.7 -7732.7358011681 + 43 OT CG 0.43E-01 3.3 0.00002221 -7732.7358019468 -6.51E-05 + 44 OT LS 0.49E-01 1.7 -7732.7358610135 + 45 OT CG 0.49E-01 3.3 0.00002174 -7732.7358618366 -5.99E-05 + 46 OT LS 0.46E-01 1.7 -7732.7359157544 + 47 OT CG 0.46E-01 3.3 0.00001994 -7732.7359159526 -5.41E-05 + 48 OT LS 0.48E-01 1.8 -7732.7359630404 + 49 OT CG 0.48E-01 3.3 0.00001856 -7732.7359630980 -4.71E-05 + 50 OT LS 0.47E-01 1.7 -7732.7360026158 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000150570 -0.0000150570 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000150571 + Total charge density g-space grids: -0.0000150571 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63622318329544 + Hartree energy: 3437.42246519040236 + Exchange-correlation energy: -1057.75031532306230 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50613430081053 + + Total energy: -7732.73600261578849 + + outer SCF iter = 7 RMS gradient = 0.19E-04 energy = -7732.7360026158 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00001715 -7732.7360026587 -3.96E-05 + 2 OT LS 0.26E-01 1.7 -7732.7359377827 + 3 OT CG 0.26E-01 3.3 0.00001485 -7732.7360220230 -1.94E-05 + 4 OT LS 0.77E-01 1.7 -7732.7360451594 + 5 OT CG 0.77E-01 3.3 0.00001980 -7732.7360635900 -4.16E-05 + 6 OT LS 0.50E-01 1.7 -7732.7360975831 + 7 OT CG 0.50E-01 3.3 0.00002018 -7732.7361117242 -4.81E-05 + 8 OT LS 0.45E-01 1.7 -7732.7361567646 + 9 OT CG 0.45E-01 3.3 0.00001874 -7732.7361572104 -4.55E-05 + 10 OT LS 0.45E-01 1.7 -7732.7361959287 + 11 OT CG 0.45E-01 3.3 0.00001670 -7732.7361959361 -3.87E-05 + 12 OT LS 0.51E-01 1.7 -7732.7362303268 + 13 OT CG 0.51E-01 3.3 0.00001610 -7732.7362308156 -3.49E-05 + 14 OT LS 0.48E-01 1.7 -7732.7362610872 + 15 OT CG 0.48E-01 3.3 0.00001471 -7732.7362612189 -3.04E-05 + 16 OT LS 0.41E-01 1.7 -7732.7362822237 + 17 OT CG 0.41E-01 3.3 0.00001260 -7732.7362828699 -2.17E-05 + 18 OT LS 0.42E-01 1.7 -7732.7362993030 + 19 OT CG 0.42E-01 3.3 0.00001156 -7732.7362993222 -1.65E-05 + 20 OT LS 0.49E-01 1.7 -7732.7363151964 + 21 OT CG 0.49E-01 3.3 0.00001160 -7732.7363155488 -1.62E-05 + 22 OT LS 0.48E-01 1.7 -7732.7363314759 + 23 OT CG 0.48E-01 3.3 0.00001096 -7732.7363314864 -1.59E-05 + 24 OT LS 0.49E-01 1.7 -7732.7363461234 + 25 OT CG 0.49E-01 3.3 0.00001111 -7732.7363461354 -1.46E-05 + 26 OT LS 0.51E-01 1.7 -7732.7363615911 + 27 OT CG 0.51E-01 3.3 0.00001123 -7732.7363616028 -1.55E-05 + 28 OT LS 0.53E-01 1.7 -7732.7363779538 + 29 OT CG 0.53E-01 3.3 0.00001195 -7732.7363779727 -1.64E-05 + 30 OT LS 0.50E-01 1.7 -7732.7363953745 + 31 OT CG 0.50E-01 3.3 0.00001199 -7732.7363954409 -1.75E-05 + 32 OT LS 0.44E-01 1.7 -7732.7364106359 + 33 OT CG 0.44E-01 3.3 0.00001158 -7732.7364109269 -1.55E-05 + 34 OT LS 0.45E-01 1.8 -7732.7364257307 + 35 OT CG 0.45E-01 3.3 0.00001181 -7732.7364257404 -1.48E-05 + 36 OT LS 0.52E-01 1.7 -7732.7364431526 + 37 OT CG 0.52E-01 3.3 0.00001204 -7732.7364434463 -1.77E-05 + 38 OT LS 0.54E-01 1.7 -7732.7364626554 + 39 OT CG 0.54E-01 3.3 0.00001187 -7732.7364626917 -1.92E-05 + 40 OT LS 0.58E-01 1.7 -7732.7364826361 + 41 OT CG 0.58E-01 3.3 0.00001317 -7732.7364827180 -2.00E-05 + 42 OT LS 0.52E-01 1.7 -7732.7365044211 + 43 OT CG 0.52E-01 3.3 0.00001363 -7732.7365047510 -2.20E-05 + 44 OT LS 0.43E-01 1.7 -7732.7365236576 + 45 OT CG 0.43E-01 3.3 0.00001234 -7732.7365244550 -1.97E-05 + 46 OT LS 0.44E-01 1.7 -7732.7365409344 + 47 OT CG 0.44E-01 3.3 0.00001143 -7732.7365409408 -1.65E-05 + 48 OT LS 0.50E-01 1.7 -7732.7365568288 + 49 OT CG 0.50E-01 3.3 0.00001167 -7732.7365570646 -1.61E-05 + 50 OT LS 0.44E-01 1.8 -7732.7365715214 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000011 -0.0000000011 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000011 + Total charge density g-space grids: -0.0000000011 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.64743711844540 + Hartree energy: 3437.41259396097303 + Exchange-correlation energy: -1057.75221082692724 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50611819330350 + + Total energy: -7732.73657152144006 + + outer SCF iter = 8 RMS gradient = 0.12E-04 energy = -7732.7365715214 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.5 0.00001097 -7732.7365718110 -1.47E-05 + 2 OT LS 0.28E-01 1.7 -7732.7365503787 + 3 OT CG 0.28E-01 3.3 0.00000885 -7732.7365799816 -8.17E-06 + 4 OT LS 0.48E-01 1.7 -7732.7365875905 + 5 OT CG 0.48E-01 3.3 0.00000857 -7732.7365893246 -9.34E-06 + 6 OT LS 0.45E-01 1.7 -7732.7365974372 + 7 OT CG 0.45E-01 3.3 0.00000806 -7732.7365974815 -8.16E-06 + 8 OT LS 0.45E-01 1.7 -7732.7366046830 + 9 OT CG 0.45E-01 3.3 0.00000773 -7732.7366046830 -7.20E-06 + 10 OT LS 0.47E-01 1.7 -7732.7366115709 + 11 OT CG 0.47E-01 3.3 0.00000710 -7732.7366115825 -6.90E-06 + 12 OT LS 0.46E-01 1.7 -7732.7366172384 + 13 OT CG 0.46E-01 3.3 0.00000618 -7732.7366172435 -5.66E-06 + 14 OT LS 0.47E-01 1.7 -7732.7366216358 + 15 OT CG 0.47E-01 3.3 0.00000560 -7732.7366216386 -4.40E-06 + 16 OT LS 0.45E-01 1.7 -7732.7366251081 + 17 OT CG 0.45E-01 3.3 0.00000523 -7732.7366251135 -3.47E-06 + 18 OT LS 0.42E-01 1.7 -7732.7366279127 + 19 OT CG 0.42E-01 3.3 0.00000484 -7732.7366279289 -2.82E-06 + 20 OT LS 0.43E-01 1.7 -7732.7366304337 + 21 OT CG 0.43E-01 3.3 0.00000471 -7732.7366304372 -2.51E-06 + 22 OT LS 0.46E-01 1.7 -7732.7366329321 + 23 OT CG 0.46E-01 3.3 0.00000437 -7732.7366329384 -2.50E-06 + 24 OT LS 0.43E-01 1.7 -7732.7366349567 + 25 OT CG 0.43E-01 3.3 0.00000372 -7732.7366349644 -2.03E-06 + 26 OT LS 0.46E-01 1.7 -7732.7366365234 + 27 OT CG 0.46E-01 3.3 0.00000336 -7732.7366365293 -1.56E-06 + 28 OT LS 0.47E-01 1.7 -7732.7366378292 + 29 OT CG 0.47E-01 3.3 0.00000319 -7732.7366378296 -1.30E-06 + 30 OT LS 0.51E-01 1.7 -7732.7366390920 + 31 OT CG 0.51E-01 3.3 0.00000329 -7732.7366391002 -1.27E-06 + 32 OT LS 0.48E-01 1.7 -7732.7366403677 + 33 OT CG 0.48E-01 3.3 0.00000337 -7732.7366403728 -1.27E-06 + 34 OT LS 0.48E-01 1.7 -7732.7366417172 + 35 OT CG 0.48E-01 3.3 0.00000350 -7732.7366417172 -1.34E-06 + 36 OT LS 0.49E-01 1.7 -7732.7366431939 + 37 OT CG 0.49E-01 3.3 0.00000365 -7732.7366431943 -1.48E-06 + 38 OT LS 0.51E-01 1.7 -7732.7366448753 + 39 OT CG 0.51E-01 3.3 0.00000376 -7732.7366448788 -1.68E-06 + 40 OT LS 0.49E-01 1.7 -7732.7366465896 + 41 OT CG 0.49E-01 3.3 0.00000358 -7732.7366465926 -1.71E-06 + 42 OT LS 0.47E-01 1.7 -7732.7366480690 + 43 OT CG 0.47E-01 3.3 0.00000345 -7732.7366480728 -1.48E-06 + 44 OT LS 0.44E-01 1.7 -7732.7366493549 + 45 OT CG 0.44E-01 3.3 0.00000340 -7732.7366493603 -1.29E-06 + 46 OT LS 0.45E-01 1.7 -7732.7366506506 + 47 OT CG 0.45E-01 3.3 0.00000322 -7732.7366506519 -1.29E-06 + 48 OT LS 0.43E-01 1.7 -7732.7366517636 + 49 OT CG 0.43E-01 3.3 0.00000262 -7732.7366517657 -1.11E-06 + 50 OT LS 0.35E-01 1.7 -7732.7366523192 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000001 -0.0000000001 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000001 + Total charge density g-space grids: -0.0000000001 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63570506047381 + Hartree energy: 3437.42243009623689 + Exchange-correlation energy: -1057.75043294182751 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50615543317347 + + Total energy: -7732.73665231917767 + + outer SCF iter = 9 RMS gradient = 0.26E-05 energy = -7732.7366523192 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000225 -7732.7366523547 -5.89E-07 + 2 OT LS 0.32E-01 1.7 -7732.7366518237 + 3 OT CG 0.32E-01 3.3 0.00000204 -7732.7366527495 -3.95E-07 + 4 OT LS 0.59E-01 1.7 -7732.7366532279 + 5 OT CG 0.59E-01 3.3 0.00000232 -7732.7366533626 -6.13E-07 + 6 OT LS 0.48E-01 1.7 -7732.7366539561 + 7 OT CG 0.48E-01 3.3 0.00000228 -7732.7366539947 -6.32E-07 + 8 OT LS 0.43E-01 1.7 -7732.7366545451 + 9 OT CG 0.43E-01 3.3 0.00000215 -7732.7366545509 -5.56E-07 + 10 OT LS 0.46E-01 1.7 -7732.7366550694 + 11 OT CG 0.46E-01 3.3 0.00000204 -7732.7366550707 -5.20E-07 + 12 OT LS 0.49E-01 1.7 -7732.7366555673 + 13 OT CG 0.49E-01 3.3 0.00000201 -7732.7366555693 -4.99E-07 + 14 OT LS 0.47E-01 1.7 -7732.7366560370 + 15 OT CG 0.47E-01 3.3 0.00000189 -7732.7366560374 -4.68E-07 + 16 OT LS 0.45E-01 1.7 -7732.7366564306 + 17 OT CG 0.45E-01 3.3 0.00000173 -7732.7366564316 -3.94E-07 + 18 OT LS 0.43E-01 1.7 -7732.7366567509 + 19 OT CG 0.43E-01 3.3 0.00000160 -7732.7366567514 -3.20E-07 + 20 OT LS 0.43E-01 1.7 -7732.7366570230 + 21 OT CG 0.43E-01 3.3 0.00000150 -7732.7366570231 -2.72E-07 + 22 OT LS 0.46E-01 1.7 -7732.7366572771 + 23 OT CG 0.46E-01 3.3 0.00000140 -7732.7366572781 -2.55E-07 + 24 OT LS 0.50E-01 1.7 -7732.7366575151 + 25 OT CG 0.50E-01 3.3 0.00000139 -7732.7366575166 -2.39E-07 + 26 OT LS 0.53E-01 1.7 -7732.7366577710 + 27 OT CG 0.53E-01 3.3 0.00000147 -7732.7366577723 -2.56E-07 + 28 OT LS 0.56E-01 1.7 -7732.7366580690 + 29 OT CG 0.56E-01 3.3 0.00000160 -7732.7366580696 -2.97E-07 + 30 OT LS 0.48E-01 1.7 -7732.7366583661 + 31 OT CG 0.48E-01 3.3 0.00000155 -7732.7366583735 -3.04E-07 + 32 OT LS 0.44E-01 1.7 -7732.7366586325 + 33 OT CG 0.44E-01 3.3 0.00000151 -7732.7366586348 -2.61E-07 + 34 OT LS 0.45E-01 1.7 -7732.7366588862 + 35 OT CG 0.45E-01 3.3 0.00000151 -7732.7366588862 -2.51E-07 + 36 OT LS 0.47E-01 1.7 -7732.7366591473 + 37 OT CG 0.47E-01 3.3 0.00000146 -7732.7366591477 -2.62E-07 + 38 OT LS 0.50E-01 1.7 -7732.7366594087 + 39 OT CG 0.50E-01 3.3 0.00000142 -7732.7366594099 -2.62E-07 + 40 OT LS 0.52E-01 1.7 -7732.7366596703 + 41 OT CG 0.52E-01 3.3 0.00000145 -7732.7366596708 -2.61E-07 + 42 OT LS 0.47E-01 1.7 -7732.7366599101 + 43 OT CG 0.47E-01 3.3 0.00000141 -7732.7366599135 -2.43E-07 + 44 OT LS 0.43E-01 1.7 -7732.7366601229 + 45 OT CG 0.43E-01 3.3 0.00000132 -7732.7366601242 -2.11E-07 + 46 OT LS 0.47E-01 1.7 -7732.7366603256 + 47 OT CG 0.47E-01 3.3 0.00000124 -7732.7366603271 -2.03E-07 + 48 OT LS 0.47E-01 1.7 -7732.7366605076 + 49 OT CG 0.47E-01 3.3 0.00000115 -7732.7366605076 -1.80E-07 + 50 OT LS 0.50E-01 1.7 -7732.7366606695 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999997 0.0000000003 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000002 + Total charge density g-space grids: 0.0000000002 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63603182322095 + Hartree energy: 3437.42203978754151 + Exchange-correlation energy: -1057.75045652855715 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50623421556727 + + Total energy: -7732.73666066946225 + + outer SCF iter = 10 RMS gradient = 0.11E-05 energy = -7732.7366606695 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000147 -7732.7366606698 -1.62E-07 + 2 OT LS 0.24E-01 1.7 -7732.7366600997 + 3 OT CG 0.24E-01 3.3 0.00000095 -7732.7366607980 -1.28E-07 + 4 OT LS 0.53E-01 1.7 -7732.7366608808 + 5 OT CG 0.53E-01 3.3 0.00000095 -7732.7366609158 -1.18E-07 + 6 OT LS 0.51E-01 1.7 -7732.7366610295 + 7 OT CG 0.51E-01 3.3 0.00000090 -7732.7366610296 -1.14E-07 + 8 OT LS 0.52E-01 1.7 -7732.7366611337 + 9 OT CG 0.52E-01 3.3 0.00000089 -7732.7366611337 -1.04E-07 + 10 OT LS 0.54E-01 1.7 -7732.7366612375 + 11 OT CG 0.54E-01 3.3 0.00000087 -7732.7366612377 -1.04E-07 + 12 OT LS 0.52E-01 1.7 -7732.7366613341 + 13 OT CG 0.52E-01 3.3 0.00000081 -7732.7366613342 -9.65E-08 + 14 OT LS 0.52E-01 1.7 -7732.7366614197 + 15 OT CG 0.52E-01 3.3 0.00000081 -7732.7366614197 -8.54E-08 + 16 OT LS 0.48E-01 1.8 -7732.7366614977 + 17 OT CG 0.48E-01 3.3 0.00000077 -7732.7366614982 -7.85E-08 + 18 OT LS 0.50E-01 1.7 -7732.7366615708 + 19 OT CG 0.50E-01 3.3 0.00000077 -7732.7366615709 -7.27E-08 + 20 OT LS 0.53E-01 1.7 -7732.7366616479 + 21 OT CG 0.53E-01 3.3 0.00000078 -7732.7366616482 -7.73E-08 + 22 OT LS 0.54E-01 1.7 -7732.7366617292 + 23 OT CG 0.54E-01 3.3 0.00000076 -7732.7366617293 -8.11E-08 + 24 OT LS 0.49E-01 1.7 -7732.7366617977 + 25 OT CG 0.49E-01 3.3 0.00000070 -7732.7366617987 -6.94E-08 + 26 OT LS 0.51E-01 1.7 -7732.7366618596 + 27 OT CG 0.51E-01 3.3 0.00000069 -7732.7366618598 -6.10E-08 + 28 OT LS 0.52E-01 1.7 -7732.7366619211 + 29 OT CG 0.52E-01 3.3 0.00000070 -7732.7366619211 -6.14E-08 + 30 OT LS 0.55E-01 1.7 -7732.7366619873 + 31 OT CG 0.55E-01 3.3 0.00000076 -7732.7366619875 -6.64E-08 + 32 OT LS 0.56E-01 1.7 -7732.7366620671 + 33 OT CG 0.56E-01 3.3 0.00000079 -7732.7366620672 -7.97E-08 + 34 OT LS 0.58E-01 1.7 -7732.7366621559 + 35 OT CG 0.58E-01 3.3 0.00000085 -7732.7366621560 -8.88E-08 + 36 OT LS 0.55E-01 1.7 -7732.7366622543 + 37 OT CG 0.55E-01 3.3 0.00000088 -7732.7366622545 -9.85E-08 + 38 OT LS 0.54E-01 1.7 -7732.7366623564 + 39 OT CG 0.54E-01 3.3 0.00000093 -7732.7366623565 -1.02E-07 + 40 OT LS 0.50E-01 1.7 -7732.7366624629 + 41 OT CG 0.50E-01 3.3 0.00000090 -7732.7366624634 -1.07E-07 + 42 OT LS 0.54E-01 1.7 -7732.7366625708 + 43 OT CG 0.54E-01 3.3 0.00000091 -7732.7366625713 -1.08E-07 + 44 OT LS 0.58E-01 1.7 -7732.7366626880 + 45 OT CG 0.58E-01 3.3 0.00000097 -7732.7366626886 -1.17E-07 + 46 OT LS 0.47E-01 1.7 -7732.7366627935 + 47 OT CG 0.47E-01 3.3 0.00000082 -7732.7366627989 -1.10E-07 + 48 OT LS 0.55E-01 1.7 -7732.7366628870 + 49 OT CG 0.55E-01 3.3 0.00000097 -7732.7366628886 -8.98E-08 + 50 OT LS 0.93E-01 1.7 -7732.7366630681 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1512.0000000000 0.0000000000 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63530137391035 + Hartree energy: 3437.42271991201005 + Exchange-correlation energy: -1057.75037626102039 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50620187421356 + + Total energy: -7732.73666306811992 + + outer SCF iter = 11 RMS gradient = 0.97E-06 energy = -7732.7366630681 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000172 -7732.7366631045 -2.16E-07 + 2 OT LS 0.21E-01 1.7 -7732.7366620940 + 3 OT CG 0.21E-01 3.3 0.00000089 -7732.7366632611 -1.57E-07 + 4 OT LS 0.43E-01 1.7 -7732.7366633245 + 5 OT CG 0.43E-01 3.3 0.00000076 -7732.7366633462 -8.51E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366634231 + 7 OT CG 0.56E-01 3.3 0.00000082 -7732.7366634275 -8.13E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366635123 + 9 OT CG 0.51E-01 3.3 0.00000079 -7732.7366635131 -8.56E-08 + 10 OT LS 0.54E-01 1.7 -7732.7366635956 + 11 OT CG 0.54E-01 3.3 0.00000079 -7732.7366635958 -8.27E-08 + 12 OT LS 0.51E-01 1.7 -7732.7366636755 + 13 OT CG 0.51E-01 3.3 0.00000080 -7732.7366636757 -7.99E-08 + 14 OT LS 0.48E-01 1.7 -7732.7366637509 + 15 OT CG 0.48E-01 3.3 0.00000074 -7732.7366637512 -7.54E-08 + 16 OT LS 0.52E-01 1.7 -7732.7366638207 + 17 OT CG 0.52E-01 3.3 0.00000072 -7732.7366638210 -6.98E-08 + 18 OT LS 0.54E-01 1.7 -7732.7366638897 + 19 OT CG 0.54E-01 3.3 0.00000069 -7732.7366638899 -6.89E-08 + 20 OT LS 0.51E-01 1.7 -7732.7366639495 + 21 OT CG 0.51E-01 3.3 0.00000065 -7732.7366639498 -5.99E-08 + 22 OT LS 0.50E-01 1.7 -7732.7366640021 + 23 OT CG 0.50E-01 3.3 0.00000063 -7732.7366640021 -5.22E-08 + 24 OT LS 0.52E-01 1.7 -7732.7366640533 + 25 OT CG 0.52E-01 3.3 0.00000064 -7732.7366640535 -5.14E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366641067 + 27 OT CG 0.53E-01 3.3 0.00000065 -7732.7366641067 -5.32E-08 + 28 OT LS 0.55E-01 1.7 -7732.7366641628 + 29 OT CG 0.55E-01 3.3 0.00000068 -7732.7366641629 -5.62E-08 + 30 OT LS 0.59E-01 1.7 -7732.7366642297 + 31 OT CG 0.59E-01 3.3 0.00000072 -7732.7366642301 -6.72E-08 + 32 OT LS 0.53E-01 1.7 -7732.7366642962 + 33 OT CG 0.53E-01 3.3 0.00000070 -7732.7366642971 -6.70E-08 + 34 OT LS 0.49E-01 1.7 -7732.7366643561 + 35 OT CG 0.49E-01 3.3 0.00000068 -7732.7366643565 -5.93E-08 + 36 OT LS 0.54E-01 1.7 -7732.7366644179 + 37 OT CG 0.54E-01 3.3 0.00000071 -7732.7366644184 -6.19E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366644826 + 39 OT CG 0.52E-01 3.3 0.00000072 -7732.7366644827 -6.44E-08 + 40 OT LS 0.57E-01 1.7 -7732.7366645543 + 41 OT CG 0.57E-01 3.3 0.00000074 -7732.7366645549 -7.22E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366646268 + 43 OT CG 0.53E-01 3.3 0.00000075 -7732.7366646271 -7.22E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366646991 + 45 OT CG 0.53E-01 3.3 0.00000075 -7732.7366646992 -7.20E-08 + 46 OT LS 0.58E-01 1.7 -7732.7366647782 + 47 OT CG 0.58E-01 3.3 0.00000080 -7732.7366647788 -7.96E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366648540 + 49 OT CG 0.49E-01 3.3 0.00000073 -7732.7366648565 -7.77E-08 + 50 OT LS 0.57E-01 1.7 -7732.7366649301 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999956 0.0000000044 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000043 + Total charge density g-space grids: 0.0000000043 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63580924551388 + Hartree energy: 3437.42220310096945 + Exchange-correlation energy: -1057.75041482910433 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50624751977732 + + Total energy: -7732.73666493007750 + + outer SCF iter = 12 RMS gradient = 0.73E-06 energy = -7732.7366649301 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000103 -7732.7366649318 -7.53E-08 + 2 OT LS 0.25E-01 1.7 -7732.7366646782 + 3 OT CG 0.25E-01 3.3 0.00000069 -7732.7366649962 -6.44E-08 + 4 OT LS 0.61E-01 1.7 -7732.7366650423 + 5 OT CG 0.61E-01 3.3 0.00000076 -7732.7366650676 -7.14E-08 + 6 OT LS 0.49E-01 1.7 -7732.7366651329 + 7 OT CG 0.49E-01 3.3 0.00000071 -7732.7366651371 -6.96E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366651999 + 9 OT CG 0.51E-01 3.3 0.00000068 -7732.7366652000 -6.28E-08 + 10 OT LS 0.53E-01 1.7 -7732.7366652606 + 11 OT CG 0.53E-01 3.3 0.00000068 -7732.7366652607 -6.07E-08 + 12 OT LS 0.53E-01 1.7 -7732.7366653207 + 13 OT CG 0.53E-01 3.3 0.00000065 -7732.7366653207 -6.01E-08 + 14 OT LS 0.51E-01 1.7 -7732.7366653751 + 15 OT CG 0.51E-01 3.3 0.00000064 -7732.7366653751 -5.44E-08 + 16 OT LS 0.49E-01 1.7 -7732.7366654247 + 17 OT CG 0.49E-01 3.3 0.00000061 -7732.7366654249 -4.98E-08 + 18 OT LS 0.53E-01 1.7 -7732.7366654737 + 19 OT CG 0.53E-01 3.3 0.00000063 -7732.7366654741 -4.92E-08 + 20 OT LS 0.56E-01 1.7 -7732.7366655289 + 21 OT CG 0.56E-01 3.2 0.00000065 -7732.7366655290 -5.49E-08 + 22 OT LS 0.54E-01 1.7 -7732.7366655853 + 23 OT CG 0.54E-01 3.3 0.00000062 -7732.7366655854 -5.64E-08 + 24 OT LS 0.50E-01 1.7 -7732.7366656329 + 25 OT CG 0.50E-01 3.3 0.00000060 -7732.7366656331 -4.77E-08 + 26 OT LS 0.52E-01 1.7 -7732.7366656790 + 27 OT CG 0.52E-01 3.3 0.00000060 -7732.7366656791 -4.60E-08 + 28 OT LS 0.51E-01 1.7 -7732.7366657233 + 29 OT CG 0.51E-01 3.3 0.00000058 -7732.7366657233 -4.42E-08 + 30 OT LS 0.53E-01 1.7 -7732.7366657676 + 31 OT CG 0.53E-01 3.3 0.00000060 -7732.7366657678 -4.45E-08 + 32 OT LS 0.57E-01 1.7 -7732.7366658180 + 33 OT CG 0.57E-01 3.3 0.00000063 -7732.7366658182 -5.04E-08 + 34 OT LS 0.58E-01 1.7 -7732.7366658750 + 35 OT CG 0.58E-01 3.3 0.00000065 -7732.7366658750 -5.68E-08 + 36 OT LS 0.54E-01 1.7 -7732.7366659302 + 37 OT CG 0.54E-01 3.3 0.00000065 -7732.7366659305 -5.54E-08 + 38 OT LS 0.55E-01 1.7 -7732.7366659881 + 39 OT CG 0.55E-01 3.3 0.00000068 -7732.7366659882 -5.77E-08 + 40 OT LS 0.50E-01 1.7 -7732.7366660455 + 41 OT CG 0.50E-01 3.3 0.00000067 -7732.7366660460 -5.79E-08 + 42 OT LS 0.52E-01 1.7 -7732.7366661034 + 43 OT CG 0.52E-01 3.3 0.00000065 -7732.7366661035 -5.75E-08 + 44 OT LS 0.55E-01 1.7 -7732.7366661610 + 45 OT CG 0.55E-01 3.3 0.00000066 -7732.7366661611 -5.76E-08 + 46 OT LS 0.49E-01 1.7 -7732.7366662142 + 47 OT CG 0.49E-01 3.3 0.00000062 -7732.7366662148 -5.37E-08 + 48 OT LS 0.58E-01 1.7 -7732.7366662688 + 49 OT CG 0.58E-01 3.3 0.00000070 -7732.7366662700 -5.52E-08 + 50 OT LS 0.76E-01 1.7 -7732.7366663566 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999966 0.0000000034 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000034 + Total charge density g-space grids: 0.0000000034 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63543071195272 + Hartree energy: 3437.42257702024563 + Exchange-correlation energy: -1057.75037898002734 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50621485851141 + + Total energy: -7732.73666635655172 + + outer SCF iter = 13 RMS gradient = 0.70E-06 energy = -7732.7366663566 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.3 0.00000124 -7732.7366663619 -9.19E-08 + 2 OT LS 0.22E-01 1.7 -7732.7366658463 + 3 OT CG 0.22E-01 3.3 0.00000067 -7732.7366664435 -8.17E-08 + 4 OT LS 0.46E-01 1.7 -7732.7366664797 + 5 OT CG 0.46E-01 3.3 0.00000059 -7732.7366664935 -5.00E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366665395 + 7 OT CG 0.56E-01 3.3 0.00000062 -7732.7366665411 -4.76E-08 + 8 OT LS 0.52E-01 1.7 -7732.7366665910 + 9 OT CG 0.52E-01 3.3 0.00000060 -7732.7366665913 -5.01E-08 + 10 OT LS 0.55E-01 1.7 -7732.7366666404 + 11 OT CG 0.55E-01 3.3 0.00000062 -7732.7366666405 -4.92E-08 + 12 OT LS 0.52E-01 1.7 -7732.7366666888 + 13 OT CG 0.52E-01 3.3 0.00000062 -7732.7366666890 -4.85E-08 + 14 OT LS 0.50E-01 1.7 -7732.7366667367 + 15 OT CG 0.50E-01 3.3 0.00000059 -7732.7366667368 -4.79E-08 + 16 OT LS 0.53E-01 1.7 -7732.7366667819 + 17 OT CG 0.53E-01 3.3 0.00000058 -7732.7366667820 -4.52E-08 + 18 OT LS 0.55E-01 1.7 -7732.7366668281 + 19 OT CG 0.55E-01 3.3 0.00000057 -7732.7366668283 -4.62E-08 + 20 OT LS 0.52E-01 1.7 -7732.7366668690 + 21 OT CG 0.52E-01 3.3 0.00000054 -7732.7366668693 -4.10E-08 + 22 OT LS 0.51E-01 1.7 -7732.7366669059 + 23 OT CG 0.51E-01 3.3 0.00000053 -7732.7366669059 -3.67E-08 + 24 OT LS 0.53E-01 1.7 -7732.7366669426 + 25 OT CG 0.53E-01 3.3 0.00000054 -7732.7366669427 -3.68E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366669812 + 27 OT CG 0.53E-01 3.3 0.00000055 -7732.7366669812 -3.85E-08 + 28 OT LS 0.54E-01 1.7 -7732.7366670210 + 29 OT CG 0.54E-01 3.3 0.00000056 -7732.7366670210 -3.98E-08 + 30 OT LS 0.58E-01 1.7 -7732.7366670663 + 31 OT CG 0.58E-01 3.3 0.00000058 -7732.7366670666 -4.56E-08 + 32 OT LS 0.52E-01 1.7 -7732.7366671095 + 33 OT CG 0.52E-01 3.3 0.00000056 -7732.7366671101 -4.35E-08 + 34 OT LS 0.50E-01 1.7 -7732.7366671485 + 35 OT CG 0.50E-01 3.3 0.00000054 -7732.7366671486 -3.85E-08 + 36 OT LS 0.53E-01 1.7 -7732.7366671861 + 37 OT CG 0.53E-01 3.3 0.00000055 -7732.7366671863 -3.76E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366672252 + 39 OT CG 0.52E-01 3.3 0.00000055 -7732.7366672252 -3.89E-08 + 40 OT LS 0.56E-01 1.7 -7732.7366672669 + 41 OT CG 0.56E-01 3.3 0.00000056 -7732.7366672671 -4.19E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366673079 + 43 OT CG 0.53E-01 3.3 0.00000056 -7732.7366673081 -4.10E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366673491 + 45 OT CG 0.53E-01 3.3 0.00000057 -7732.7366673491 -4.10E-08 + 46 OT LS 0.57E-01 1.7 -7732.7366673939 + 47 OT CG 0.57E-01 3.3 0.00000060 -7732.7366673941 -4.50E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366674370 + 49 OT CG 0.49E-01 3.3 0.00000054 -7732.7366674381 -4.41E-08 + 50 OT LS 0.54E-01 1.7 -7732.7366674761 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999983 0.0000000017 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000017 + Total charge density g-space grids: 0.0000000017 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63563221075719 + Hartree energy: 3437.42233695673121 + Exchange-correlation energy: -1057.75038038567163 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50625370934173 + + Total energy: -7732.73666747607513 + + outer SCF iter = 14 RMS gradient = 0.54E-06 energy = -7732.7366674761 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000075 -7732.7366674764 -3.83E-08 + 2 OT LS 0.25E-01 1.7 -7732.7366673472 + 3 OT CG 0.25E-01 3.3 0.00000052 -7732.7366675117 -3.53E-08 + 4 OT LS 0.62E-01 1.7 -7732.7366675382 + 5 OT CG 0.62E-01 3.3 0.00000057 -7732.7366675524 -4.07E-08 + 6 OT LS 0.50E-01 1.7 -7732.7366675904 + 7 OT CG 0.50E-01 3.3 0.00000054 -7732.7366675928 -4.04E-08 + 8 OT LS 0.51E-01 1.7 -7732.7366676292 + 9 OT CG 0.51E-01 3.4 0.00000052 -7732.7366676292 -3.64E-08 + 10 OT LS 0.53E-01 1.7 -7732.7366676647 + 11 OT CG 0.53E-01 3.3 0.00000052 -7732.7366676648 -3.55E-08 + 12 OT LS 0.53E-01 1.7 -7732.7366677002 + 13 OT CG 0.53E-01 3.3 0.00000050 -7732.7366677002 -3.54E-08 + 14 OT LS 0.52E-01 1.7 -7732.7366677327 + 15 OT CG 0.52E-01 3.3 0.00000050 -7732.7366677327 -3.25E-08 + 16 OT LS 0.50E-01 1.7 -7732.7366677634 + 17 OT CG 0.50E-01 3.3 0.00000049 -7732.7366677635 -3.08E-08 + 18 OT LS 0.54E-01 1.7 -7732.7366677945 + 19 OT CG 0.54E-01 3.3 0.00000050 -7732.7366677946 -3.12E-08 + 20 OT LS 0.56E-01 1.7 -7732.7366678296 + 21 OT CG 0.56E-01 3.3 0.00000052 -7732.7366678296 -3.50E-08 + 22 OT LS 0.55E-01 1.7 -7732.7366678662 + 23 OT CG 0.55E-01 3.3 0.00000051 -7732.7366678663 -3.66E-08 + 24 OT LS 0.51E-01 1.7 -7732.7366678981 + 25 OT CG 0.51E-01 3.3 0.00000049 -7732.7366678983 -3.20E-08 + 26 OT LS 0.52E-01 1.7 -7732.7366679290 + 27 OT CG 0.52E-01 3.3 0.00000049 -7732.7366679290 -3.08E-08 + 28 OT LS 0.50E-01 1.7 -7732.7366679583 + 29 OT CG 0.50E-01 3.3 0.00000047 -7732.7366679583 -2.93E-08 + 30 OT LS 0.53E-01 1.7 -7732.7366679870 + 31 OT CG 0.53E-01 3.3 0.00000048 -7732.7366679871 -2.87E-08 + 32 OT LS 0.56E-01 1.7 -7732.7366680183 + 33 OT CG 0.56E-01 3.3 0.00000049 -7732.7366680184 -3.14E-08 + 34 OT LS 0.57E-01 1.7 -7732.7366680531 + 35 OT CG 0.57E-01 3.3 0.00000050 -7732.7366680531 -3.47E-08 + 36 OT LS 0.53E-01 1.7 -7732.7366680859 + 37 OT CG 0.53E-01 3.3 0.00000050 -7732.7366680861 -3.30E-08 + 38 OT LS 0.54E-01 1.7 -7732.7366681195 + 39 OT CG 0.54E-01 3.3 0.00000052 -7732.7366681195 -3.34E-08 + 40 OT LS 0.50E-01 1.7 -7732.7366681522 + 41 OT CG 0.50E-01 3.3 0.00000050 -7732.7366681525 -3.29E-08 + 42 OT LS 0.52E-01 1.7 -7732.7366681847 + 43 OT CG 0.52E-01 3.3 0.00000049 -7732.7366681848 -3.23E-08 + 44 OT LS 0.55E-01 1.7 -7732.7366682165 + 45 OT CG 0.55E-01 3.3 0.00000049 -7732.7366682166 -3.18E-08 + 46 OT LS 0.49E-01 1.7 -7732.7366682458 + 47 OT CG 0.49E-01 3.3 0.00000046 -7732.7366682461 -2.95E-08 + 48 OT LS 0.57E-01 1.7 -7732.7366682757 + 49 OT CG 0.57E-01 3.3 0.00000052 -7732.7366682763 -3.02E-08 + 50 OT LS 0.71E-01 1.7 -7732.7366683212 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999988 0.0000000012 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000012 + Total charge density g-space grids: 0.0000000012 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63547394347825 + Hartree energy: 3437.42251743308861 + Exchange-correlation energy: -1057.75037507949128 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50622534896116 + + Total energy: -7732.73666832119761 + + outer SCF iter = 15 RMS gradient = 0.52E-06 energy = -7732.7366683212 + + ----------------------------------- OT --------------------------------------- + Minimizer : CG : conjugate gradient + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + Line search : 2PNT : 2 energies, one gradient + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 OT CG 0.80E-01 5.4 0.00000088 -7732.7366683230 -4.67E-08 + 2 OT LS 0.22E-01 1.7 -7732.7366680773 + 3 OT CG 0.22E-01 3.3 0.00000050 -7732.7366683659 -4.29E-08 + 4 OT LS 0.46E-01 1.7 -7732.7366683863 + 5 OT CG 0.46E-01 3.3 0.00000044 -7732.7366683936 -2.77E-08 + 6 OT LS 0.56E-01 1.7 -7732.7366684192 + 7 OT CG 0.56E-01 3.3 0.00000047 -7732.7366684201 -2.66E-08 + 8 OT LS 0.52E-01 1.7 -7732.7366684480 + 9 OT CG 0.52E-01 3.3 0.00000045 -7732.7366684482 -2.81E-08 + 10 OT LS 0.55E-01 1.7 -7732.7366684759 + 11 OT CG 0.55E-01 3.3 0.00000046 -7732.7366684760 -2.78E-08 + 12 OT LS 0.52E-01 1.7 -7732.7366685035 + 13 OT CG 0.52E-01 3.3 0.00000047 -7732.7366685036 -2.76E-08 + 14 OT LS 0.50E-01 1.7 -7732.7366685312 + 15 OT CG 0.50E-01 3.3 0.00000045 -7732.7366685312 -2.76E-08 + 16 OT LS 0.53E-01 1.7 -7732.7366685578 + 17 OT CG 0.53E-01 3.3 0.00000045 -7732.7366685579 -2.66E-08 + 18 OT LS 0.55E-01 1.7 -7732.7366685853 + 19 OT CG 0.55E-01 3.3 0.00000044 -7732.7366685854 -2.75E-08 + 20 OT LS 0.52E-01 1.7 -7732.7366686099 + 21 OT CG 0.52E-01 3.3 0.00000042 -7732.7366686100 -2.47E-08 + 22 OT LS 0.51E-01 1.7 -7732.7366686324 + 23 OT CG 0.51E-01 3.3 0.00000042 -7732.7366686325 -2.24E-08 + 24 OT LS 0.53E-01 1.7 -7732.7366686552 + 25 OT CG 0.53E-01 3.3 0.00000043 -7732.7366686552 -2.28E-08 + 26 OT LS 0.53E-01 1.7 -7732.7366686791 + 27 OT CG 0.53E-01 3.3 0.00000043 -7732.7366686791 -2.38E-08 + 28 OT LS 0.54E-01 1.7 -7732.7366687035 + 29 OT CG 0.54E-01 3.3 0.00000044 -7732.7366687035 -2.44E-08 + 30 OT LS 0.57E-01 1.7 -7732.7366687307 + 31 OT CG 0.57E-01 3.3 0.00000045 -7732.7366687308 -2.73E-08 + 32 OT LS 0.51E-01 1.7 -7732.7366687559 + 33 OT CG 0.51E-01 3.3 0.00000043 -7732.7366687562 -2.54E-08 + 34 OT LS 0.49E-01 1.7 -7732.7366687784 + 35 OT CG 0.49E-01 3.3 0.00000041 -7732.7366687785 -2.23E-08 + 36 OT LS 0.52E-01 1.7 -7732.7366687998 + 37 OT CG 0.52E-01 3.3 0.00000041 -7732.7366687999 -2.14E-08 + 38 OT LS 0.52E-01 1.7 -7732.7366688216 + 39 OT CG 0.52E-01 3.3 0.00000041 -7732.7366688216 -2.17E-08 + 40 OT LS 0.56E-01 1.7 -7732.7366688445 + 41 OT CG 0.56E-01 3.3 0.00000042 -7732.7366688447 -2.31E-08 + 42 OT LS 0.53E-01 1.7 -7732.7366688671 + 43 OT CG 0.53E-01 3.3 0.00000041 -7732.7366688672 -2.25E-08 + 44 OT LS 0.53E-01 1.7 -7732.7366688896 + 45 OT CG 0.53E-01 3.3 0.00000042 -7732.7366688896 -2.25E-08 + 46 OT LS 0.57E-01 1.7 -7732.7366689141 + 47 OT CG 0.57E-01 3.3 0.00000044 -7732.7366689142 -2.45E-08 + 48 OT LS 0.49E-01 1.7 -7732.7366689374 + 49 OT CG 0.49E-01 3.3 0.00000039 -7732.7366689380 -2.38E-08 + 50 OT LS 0.52E-01 1.7 -7732.7366689579 + + Leaving inner SCF loop after reaching 50 steps. + + + Electronic density on regular grids: -1511.9999999994 0.0000000006 + Core density on regular grids: 1512.0000000000 -0.0000000000 + Total charge density on r-space grids: 0.0000000006 + Total charge density g-space grids: 0.0000000006 + + Overlap energy of the core charge distribution: 0.00000239243369 + Self energy of the core charge distribution: -14128.69773293553044 + Core Hamiltonian energy: 4016.63553276686162 + Hartree energy: 3437.42241333064430 + Exchange-correlation energy: -1057.75036120151526 + Dispersion energy: -0.85277942413643 + + DFT+U energy: 0.50625611336018 + + Total energy: -7732.73666895788210 + + outer SCF iter = 16 RMS gradient = 0.39E-06 energy = -7732.7366689579 + outer SCF loop FAILED to converge after 16 iterations or 800 steps + + + *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** + + + Integrated absolute spin density : 108.9943318149 + Ideal and single determinant S**2 : 0.000000 57.165097 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment + 1 Co 1 9.430663 6.746650 0.822686 2.684013 + 2 Co 1 9.421822 6.705500 0.872678 2.716323 + 3 Co 1 9.433255 6.739727 0.827018 2.693528 + 4 Co 1 9.421765 6.727921 0.850314 2.693844 + 5 Co 1 9.377002 6.670813 0.952185 2.706189 + 6 Co 1 9.392612 6.684676 0.922712 2.707936 + 7 Co 1 9.395023 6.686533 0.918444 2.708490 + 8 Co 1 9.422790 6.729119 0.848091 2.693672 + 9 Co 1 9.424549 6.720971 0.854480 2.703578 + 10 Co 1 9.304736 7.022494 0.672770 2.282242 + 11 Co 1 9.410720 6.713067 0.876213 2.697653 + 12 Co 1 9.427688 6.719236 0.853076 2.708452 + 13 Co 1 9.396660 6.777733 0.825606 2.618927 + 14 Co 1 9.405927 6.728523 0.865551 2.677404 + 15 Co 1 9.426360 6.732137 0.841503 2.694223 + 16 Co 1 9.357060 6.736457 0.906482 2.620603 + 17 Co 1 9.403421 6.685076 0.911503 2.718345 + 18 Co 1 9.402896 6.674142 0.922962 2.728754 + 19 Co 1 9.407117 6.684262 0.908622 2.722855 + 20 Co 1 9.402282 6.687994 0.909724 2.714288 + 21 Co 2 6.724540 9.421601 0.853859 -2.697060 + 22 Co 2 6.726868 9.432751 0.840381 -2.705883 + 23 Co 2 6.733316 9.426973 0.839711 -2.693657 + 24 Co 2 6.655868 9.385612 0.958520 -2.729745 + 25 Co 2 6.648584 9.394171 0.957244 -2.745587 + 26 Co 2 6.752169 9.419344 0.828487 -2.667175 + 27 Co 2 6.755120 9.431606 0.813273 -2.676486 + 28 Co 2 6.741045 9.432022 0.826933 -2.690977 + 29 Co 2 6.662843 9.397685 0.939472 -2.734842 + 30 Co 2 6.682064 9.399944 0.917991 -2.717880 + 31 Co 2 6.734216 9.432328 0.833456 -2.698112 + 32 Co 2 6.715125 9.426976 0.857900 -2.711851 + 33 Co 2 6.650729 9.385532 0.963739 -2.734803 + 34 Co 2 6.713172 9.417131 0.869697 -2.703959 + 35 Co 2 6.720707 9.414948 0.864345 -2.694240 + 36 Co 2 6.648268 9.379093 0.972640 -2.730825 + 37 Co 2 6.688689 9.411029 0.900282 -2.722340 + 38 Co 2 6.658537 9.379825 0.961638 -2.721287 + 39 Co 2 6.727774 9.431329 0.840897 -2.703555 + 40 Co 2 6.665058 9.396842 0.938100 -2.731784 + 41 H 3 0.430192 0.430290 0.139518 -0.000098 + 42 H 3 0.436930 0.436993 0.126077 -0.000063 + 43 H 3 0.427380 0.428029 0.144591 -0.000649 + 44 H 3 0.421473 0.421490 0.157037 -0.000018 + 45 H 3 0.420323 0.419758 0.159920 0.000565 + 46 H 3 0.410405 0.410563 0.179032 -0.000158 + 47 H 3 0.423748 0.423778 0.152473 -0.000030 + 48 H 3 0.419011 0.419073 0.161916 -0.000062 + 49 H 3 0.439303 0.439945 0.120752 -0.000642 + 50 H 3 0.413015 0.413946 0.173039 -0.000931 + 51 H 3 0.426444 0.426601 0.146954 -0.000157 + 52 H 3 0.416795 0.416962 0.166243 -0.000167 + 53 H 3 0.422427 0.422506 0.155067 -0.000079 + 54 H 3 0.413318 0.413322 0.173360 -0.000004 + 55 H 3 0.439814 0.440557 0.119629 -0.000743 + 56 H 3 0.422839 0.422664 0.154496 0.000175 + 57 H 3 0.432020 0.432024 0.135956 -0.000005 + 58 H 3 0.419923 0.420457 0.159620 -0.000533 + 59 H 3 0.430752 0.430830 0.138418 -0.000077 + 60 H 3 0.405033 0.405215 0.189752 -0.000182 + 61 H 3 0.409945 0.409913 0.180142 0.000032 + 62 H 3 0.434866 0.434996 0.130138 -0.000131 + 63 H 3 0.417525 0.417584 0.164891 -0.000060 + 64 H 3 0.423898 0.424150 0.151952 -0.000252 + 65 H 3 0.427203 0.426430 0.146368 0.000773 + 66 H 3 0.438665 0.439205 0.122130 -0.000539 + 67 H 3 0.417040 0.419040 0.163920 -0.002000 + 68 H 3 0.428079 0.428137 0.143784 -0.000057 + 69 H 3 0.442897 0.443038 0.114065 -0.000140 + 70 H 3 0.434276 0.434680 0.131044 -0.000404 + 71 H 3 0.406934 0.409693 0.183373 -0.002759 + 72 H 3 0.434963 0.435418 0.129620 -0.000455 + 73 H 3 0.437129 0.437206 0.125665 -0.000077 + 74 H 3 0.447798 0.447818 0.104384 -0.000020 + 75 H 3 0.426026 0.426019 0.147955 0.000007 + 76 H 3 0.425707 0.425788 0.148505 -0.000080 + 77 H 3 0.426861 0.426721 0.146419 0.000140 + 78 H 3 0.419445 0.419937 0.160618 -0.000492 + 79 H 3 0.423221 0.424831 0.151948 -0.001609 + 80 H 3 0.426177 0.426246 0.147576 -0.000069 + 81 H 3 0.413711 0.419854 0.166435 -0.006144 + 82 H 3 0.428546 0.430326 0.141128 -0.001780 + 83 H 3 0.442721 0.442701 0.114578 0.000021 + 84 H 3 0.429726 0.429720 0.140554 0.000006 + 85 H 3 0.426930 0.426951 0.146119 -0.000021 + 86 H 3 0.422162 0.422220 0.155618 -0.000059 + 87 H 3 0.426275 0.429523 0.144202 -0.003247 + 88 H 3 0.411754 0.411874 0.176373 -0.000120 + 89 H 3 0.424354 0.424988 0.150658 -0.000633 + 90 H 3 0.425813 0.425883 0.148304 -0.000070 + 91 H 3 0.420083 0.420245 0.159672 -0.000162 + 92 H 3 0.434379 0.435852 0.129769 -0.001473 + 93 H 3 0.432516 0.432483 0.135001 0.000032 + 94 H 3 0.414729 0.415642 0.169629 -0.000912 + 95 H 3 0.427503 0.428332 0.144164 -0.000829 + 96 H 3 0.423030 0.423023 0.153948 0.000007 + 97 H 3 0.426381 0.426372 0.147247 0.000010 + 98 H 3 0.436154 0.435905 0.127941 0.000249 + 99 H 3 0.429088 0.429101 0.141811 -0.000012 + 100 H 3 0.417454 0.420527 0.162019 -0.003073 + 101 H 3 0.429144 0.430951 0.139905 -0.001807 + 102 H 3 0.433691 0.434244 0.132065 -0.000553 + 103 H 3 0.423193 0.423316 0.153491 -0.000123 + 104 H 3 0.433088 0.433235 0.133677 -0.000146 + 105 H 3 0.434759 0.434744 0.130497 0.000015 + 106 H 3 0.425235 0.425773 0.148991 -0.000538 + 107 H 3 0.429980 0.430026 0.139995 -0.000046 + 108 H 3 0.429973 0.435209 0.134818 -0.005236 + 109 H 3 0.442768 0.442699 0.114533 0.000069 + 110 H 3 0.397084 0.399218 0.203697 -0.002134 + 111 H 3 0.439671 0.439680 0.120649 -0.000009 + 112 H 3 0.429562 0.430680 0.139758 -0.001118 + 113 H 3 0.414587 0.414969 0.170444 -0.000382 + 114 H 3 0.439001 0.439007 0.121993 -0.000006 + 115 H 3 0.434457 0.434452 0.131090 0.000005 + 116 H 3 0.420278 0.420255 0.159467 0.000023 + 117 H 3 0.422047 0.422239 0.155714 -0.000193 + 118 H 3 0.422938 0.422959 0.154103 -0.000020 + 119 H 3 0.409784 0.409771 0.180445 0.000013 + 120 H 3 0.422181 0.422173 0.155646 0.000008 + 121 H 3 0.410122 0.411169 0.178709 -0.001047 + 122 H 3 0.418416 0.420043 0.161541 -0.001627 + 123 H 3 0.422637 0.422579 0.154784 0.000058 + 124 H 3 0.420275 0.420472 0.159253 -0.000197 + 125 H 3 0.441383 0.441388 0.117229 -0.000005 + 126 H 3 0.429448 0.429460 0.141092 -0.000013 + 127 H 3 0.413558 0.413602 0.172840 -0.000044 + 128 H 3 0.438521 0.439030 0.122449 -0.000509 + 129 H 3 0.438071 0.439907 0.122022 -0.001836 + 130 H 3 0.432253 0.433680 0.134066 -0.001427 + 131 H 3 0.431662 0.431762 0.136576 -0.000101 + 132 H 3 0.423591 0.423723 0.152685 -0.000132 + 133 H 3 0.422605 0.422556 0.154839 0.000049 + 134 H 3 0.426413 0.427768 0.145819 -0.001355 + 135 H 3 0.419476 0.419472 0.161053 0.000004 + 136 H 3 0.436569 0.436507 0.126924 0.000062 + 137 H 3 0.431204 0.439080 0.129716 -0.007875 + 138 H 3 0.421683 0.421641 0.156676 0.000042 + 139 H 3 0.419550 0.419546 0.160903 0.000004 + 140 H 3 0.411280 0.411260 0.177460 0.000021 + 141 H 3 0.408346 0.409391 0.182263 -0.001045 + 142 H 3 0.439963 0.441146 0.118891 -0.001184 + 143 H 3 0.409306 0.409185 0.181508 0.000121 + 144 H 3 0.431996 0.432010 0.135993 -0.000014 + 145 H 3 0.438689 0.438715 0.122596 -0.000026 + 146 H 3 0.436893 0.438840 0.124267 -0.001947 + 147 H 3 0.408030 0.405683 0.186288 0.002347 + 148 H 3 0.436743 0.432191 0.131066 0.004552 + 149 H 3 0.407318 0.414314 0.178368 -0.006996 + 150 H 3 0.410725 0.410798 0.178477 -0.000072 + 151 H 3 0.437619 0.442076 0.120306 -0.004457 + 152 H 3 0.424409 0.426127 0.149464 -0.001717 + 153 H 3 0.419066 0.414952 0.165983 0.004114 + 154 H 3 0.406920 0.413834 0.179246 -0.006914 + 155 H 3 0.425943 0.423066 0.150991 0.002877 + 156 H 3 0.420110 0.424061 0.155829 -0.003950 + 157 H 3 0.415360 0.407773 0.176867 0.007587 + 158 H 3 0.416556 0.416817 0.166627 -0.000261 + 159 H 3 0.419157 0.417930 0.162913 0.001227 + 160 H 3 0.410066 0.410342 0.179592 -0.000276 + 161 H 3 0.413555 0.412727 0.173719 0.000828 + 162 H 3 0.426354 0.426834 0.146812 -0.000479 + 163 H 3 0.435372 0.438022 0.126607 -0.002650 + 164 H 3 0.414502 0.413901 0.171597 0.000601 + 165 H 3 0.409759 0.411008 0.179232 -0.001249 + 166 H 3 0.429971 0.428155 0.141874 0.001817 + 167 H 3 0.419516 0.417670 0.162814 0.001845 + 168 H 3 0.438438 0.436781 0.124781 0.001657 + 169 H 3 0.430505 0.429528 0.139967 0.000977 + 170 H 3 0.438745 0.435193 0.126063 0.003552 + 171 H 3 0.428007 0.428129 0.143864 -0.000121 + 172 H 3 0.407272 0.403069 0.189660 0.004203 + 173 H 3 0.421787 0.421798 0.156415 -0.000011 + 174 H 3 0.439877 0.439891 0.120232 -0.000015 + 175 H 3 0.408914 0.409227 0.181859 -0.000313 + 176 H 3 0.434649 0.434676 0.130675 -0.000026 + 177 H 3 0.430377 0.430460 0.139164 -0.000083 + 178 H 3 0.420190 0.420431 0.159379 -0.000240 + 179 H 3 0.422123 0.424379 0.153499 -0.002256 + 180 H 3 0.425776 0.421759 0.152465 0.004016 + 181 H 3 0.429778 0.429319 0.140903 0.000459 + 182 H 3 0.427251 0.427264 0.145485 -0.000013 + 183 H 3 0.425468 0.428464 0.146068 -0.002996 + 184 H 3 0.414336 0.416619 0.169045 -0.002282 + 185 H 3 0.427370 0.426337 0.146293 0.001033 + 186 H 3 0.419050 0.419008 0.161941 0.000042 + 187 H 3 0.437546 0.437962 0.124492 -0.000415 + 188 H 3 0.438771 0.439012 0.122217 -0.000241 + 189 O 4 3.415923 3.425831 -0.841754 -0.009908 + 190 O 4 3.449173 3.406438 -0.855611 0.042735 + 191 O 4 3.401428 3.453635 -0.855064 -0.052207 + 192 O 4 3.153496 3.153390 -0.306885 0.000106 + 193 O 4 3.385998 3.449797 -0.835795 -0.063798 + 194 O 4 3.164495 3.164423 -0.328918 0.000072 + 195 O 4 3.125706 3.125732 -0.251438 -0.000026 + 196 O 4 3.434426 3.438914 -0.873339 -0.004488 + 197 O 4 3.428596 3.432788 -0.861384 -0.004191 + 198 O 4 3.443540 3.415413 -0.858953 0.028127 + 199 O 4 3.437403 3.425169 -0.862572 0.012234 + 200 O 4 3.446709 3.416772 -0.863481 0.029936 + 201 O 4 3.450704 3.399104 -0.849808 0.051600 + 202 O 4 3.137579 3.135567 -0.273146 0.002012 + 203 O 4 3.330774 3.339681 -0.670455 -0.008906 + 204 O 4 3.396336 3.457446 -0.853782 -0.061110 + 205 O 4 3.322239 3.325732 -0.647971 -0.003493 + 206 O 4 3.172357 3.172392 -0.344749 -0.000035 + 207 O 4 3.161319 3.106306 -0.267625 0.055012 + 208 O 4 3.407975 3.454244 -0.862219 -0.046269 + 209 O 4 3.418796 3.424797 -0.843593 -0.006001 + 210 O 4 3.370679 3.453755 -0.824433 -0.083076 + 211 O 4 3.419101 3.445631 -0.864733 -0.026530 + 212 O 4 3.163580 3.163208 -0.326787 0.000372 + 213 O 4 3.415803 3.443866 -0.859669 -0.028063 + 214 O 4 3.337891 3.359293 -0.697183 -0.021402 + 215 O 4 3.145726 3.144408 -0.290134 0.001318 + 216 O 4 3.327661 3.343561 -0.671222 -0.015901 + 217 O 4 3.402758 3.454334 -0.857091 -0.051576 + 218 O 4 3.385090 3.443652 -0.828742 -0.058562 + 219 O 4 3.342038 3.349977 -0.692014 -0.007939 + 220 O 4 3.455346 3.376945 -0.832291 0.078401 + 221 O 4 3.128956 3.128977 -0.257934 -0.000021 + 222 O 4 3.329175 3.346333 -0.675508 -0.017158 + 223 O 4 3.342105 3.340358 -0.682463 0.001747 + 224 O 4 3.143238 3.143196 -0.286434 0.000043 + 225 O 4 3.159898 3.151873 -0.311770 0.008025 + 226 O 4 3.180701 3.137379 -0.318081 0.043322 + 227 O 4 3.149464 3.146453 -0.295917 0.003010 + 228 O 4 3.416153 3.448697 -0.864850 -0.032544 + 229 O 4 3.428676 3.415449 -0.844124 0.013227 + 230 O 4 3.157304 3.157450 -0.314754 -0.000146 + 231 O 4 3.430556 3.419187 -0.849742 0.011369 + 232 O 4 3.449616 3.395098 -0.844714 0.054518 + 233 O 4 3.129618 3.130038 -0.259657 -0.000420 + 234 O 4 3.189820 3.093550 -0.283370 0.096271 + 235 O 4 3.430370 3.441198 -0.871567 -0.010828 + 236 O 4 3.398763 3.447058 -0.845821 -0.048295 + 237 O 4 3.427653 3.409049 -0.836702 0.018604 + 238 O 4 3.432488 3.422540 -0.855028 0.009948 + 239 O 4 3.141540 3.137735 -0.279275 0.003805 + 240 O 4 3.441585 3.409975 -0.851559 0.031610 + 241 O 4 3.437305 3.417500 -0.854805 0.019805 + 242 O 4 3.177823 3.177234 -0.355057 0.000589 + 243 O 4 3.179378 3.067544 -0.246922 0.111835 + 244 O 4 3.344924 3.316170 -0.661093 0.028754 + 245 O 4 3.141201 3.140506 -0.281707 0.000696 + 246 O 4 3.153480 3.149938 -0.303418 0.003541 + 247 O 4 3.150130 3.178014 -0.328144 -0.027884 + 248 O 4 3.169573 3.169536 -0.339109 0.000037 + 249 O 4 3.122236 3.131757 -0.253993 -0.009521 + 250 O 4 3.157048 3.155778 -0.312825 0.001270 + 251 O 4 3.336957 3.308485 -0.645442 0.028472 + 252 O 4 3.330360 3.157288 -0.487648 0.173072 + 253 O 4 3.130336 3.130267 -0.260603 0.000069 + 254 O 4 3.311731 3.279106 -0.590837 0.032625 + 255 O 4 3.238506 3.162723 -0.401230 0.075783 + 256 O 4 3.174104 3.190693 -0.364797 -0.016590 + 257 O 4 3.207252 3.201930 -0.409182 0.005322 + 258 O 4 3.136005 3.136160 -0.272166 -0.000155 + 259 O 4 3.139401 3.127342 -0.266743 0.012059 + 260 O 4 3.137214 3.135319 -0.272533 0.001894 + 261 O 4 3.136171 3.135541 -0.271712 0.000630 + 262 O 4 3.134800 3.133794 -0.268594 0.001006 + 263 O 4 3.172592 3.147671 -0.320263 0.024921 + 264 O 4 3.177088 3.081992 -0.259080 0.095096 + 265 O 4 3.133746 3.128080 -0.261826 0.005666 + 266 O 4 3.130722 3.128528 -0.259250 0.002195 + 267 O 4 3.128713 3.128416 -0.257129 0.000298 + 268 O 4 3.149695 3.148741 -0.298436 0.000955 + 269 O 4 3.146607 3.146318 -0.292925 0.000288 + 270 O 4 3.169332 3.164373 -0.333705 0.004959 + 271 O 4 3.129782 3.130119 -0.259901 -0.000337 + 272 O 4 3.162787 3.157540 -0.320327 0.005246 + 273 O 4 3.335846 3.353074 -0.688919 -0.017228 + 274 O 4 3.142651 3.119397 -0.262048 0.023254 + 275 O 4 3.187344 3.176788 -0.364131 0.010556 + 276 O 4 3.314787 3.331166 -0.645953 -0.016379 + 277 O 4 3.336820 3.302889 -0.639709 0.033930 + 278 O 4 3.151704 3.072111 -0.223814 0.079593 + 279 O 4 3.155780 3.154524 -0.310304 0.001256 + 280 O 4 3.352298 3.281571 -0.633870 0.070727 + 281 O 4 3.130764 3.130650 -0.261414 0.000114 + 282 O 4 3.331079 3.275262 -0.606341 0.055818 + 283 O 4 3.157415 3.153211 -0.310626 0.004204 + 284 O 4 3.173500 3.124574 -0.298073 0.048926 + 285 O 4 3.275172 3.319749 -0.594921 -0.044577 + 286 O 4 3.165223 3.165269 -0.330492 -0.000046 + 287 O 4 3.125599 3.161016 -0.286615 -0.035417 + 288 O 4 3.170053 3.170215 -0.340269 -0.000162 + 289 O 4 3.143210 3.143472 -0.286682 -0.000262 + 290 O 4 3.148029 3.169306 -0.317334 -0.021277 + 291 O 4 3.142560 3.140278 -0.282839 0.002282 + 292 O 4 3.174382 3.167003 -0.341384 0.007379 + 293 O 4 3.160291 3.158944 -0.319235 0.001346 + 294 O 4 3.117710 3.087823 -0.205533 0.029887 + 295 O 4 3.329704 3.279460 -0.609163 0.050244 + 296 O 4 3.132458 3.132406 -0.264864 0.000051 + 297 O 4 3.175232 3.153031 -0.328263 0.022201 + 298 O 4 3.146237 3.146225 -0.292462 0.000013 + 299 O 4 3.139241 3.139086 -0.278326 0.000155 + 300 O 4 3.271540 3.332417 -0.603957 -0.060876 + 301 O 4 3.268938 3.313326 -0.582263 -0.044388 + 302 O 4 3.456352 3.397309 -0.853661 0.059043 + # Total charge and spin 756.000000 756.000000 0.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Spin moment Net charge + 1 Co 1 17.000 10.105 7.509 2.596 -0.614 + 2 Co 1 17.000 10.080 7.469 2.611 -0.549 + 3 Co 1 17.000 10.150 7.555 2.596 -0.705 + 4 Co 1 17.000 10.115 7.515 2.600 -0.631 + 5 Co 1 17.000 10.279 7.670 2.608 -0.949 + 6 Co 1 17.000 10.255 7.648 2.606 -0.903 + 7 Co 1 17.000 10.372 7.779 2.592 -1.151 + 8 Co 1 17.000 10.114 7.517 2.597 -0.631 + 9 Co 1 17.000 10.118 7.520 2.598 -0.637 + 10 Co 1 17.000 9.925 7.742 2.183 -0.667 + 11 Co 1 17.000 10.160 7.573 2.587 -0.733 + 12 Co 1 17.000 10.134 7.534 2.599 -0.668 + 13 Co 1 17.000 10.088 7.567 2.521 -0.654 + 14 Co 1 17.000 10.098 7.520 2.578 -0.619 + 15 Co 1 17.000 10.146 7.558 2.587 -0.704 + 16 Co 1 17.000 10.165 7.631 2.534 -0.796 + 17 Co 1 17.000 10.329 7.709 2.620 -1.039 + 18 Co 1 17.000 10.351 7.724 2.628 -1.075 + 19 Co 1 17.000 10.310 7.683 2.627 -0.993 + 20 Co 1 17.000 10.288 7.674 2.614 -0.961 + 21 Co 2 17.000 7.501 10.089 -2.588 -0.590 + 22 Co 2 17.000 7.495 10.103 -2.608 -0.598 + 23 Co 2 17.000 7.492 10.085 -2.592 -0.577 + 24 Co 2 17.000 7.671 10.295 -2.624 -0.966 + 25 Co 2 17.000 7.583 10.238 -2.654 -0.821 + 26 Co 2 17.000 7.523 10.102 -2.579 -0.625 + 27 Co 2 17.000 7.542 10.127 -2.585 -0.669 + 28 Co 2 17.000 7.542 10.127 -2.585 -0.670 + 29 Co 2 17.000 7.708 10.332 -2.624 -1.040 + 30 Co 2 17.000 7.705 10.324 -2.618 -1.029 + 31 Co 2 17.000 7.548 10.135 -2.587 -0.683 + 32 Co 2 17.000 7.496 10.105 -2.609 -0.601 + 33 Co 2 17.000 7.710 10.344 -2.635 -1.054 + 34 Co 2 17.000 7.505 10.116 -2.611 -0.621 + 35 Co 2 17.000 7.541 10.142 -2.601 -0.683 + 36 Co 2 17.000 7.705 10.339 -2.634 -1.043 + 37 Co 2 17.000 7.429 10.063 -2.635 -0.492 + 38 Co 2 17.000 7.721 10.333 -2.612 -1.054 + 39 Co 2 17.000 7.565 10.161 -2.596 -0.726 + 40 Co 2 17.000 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Trace Determinant + Kinetic Energy Stress 0.12296164 -0.00107828 + Basis Overlap Stress 0.14364039 0.00024813 + ES + XC Stress -5695.42831124 **************** + vdW correction (ff) Stress 0.01588597 0.00000383 + Local Pseudopotential/Core Stress -0.23034553 -0.00983305 + Nonlocal Pseudopotential Stress 0.73049852 0.26198928 + Exact Exchange Stress -0.00000000 -0.00000000 + Sum of Parts Stress -5694.64567025 **************** + Total Stress 1.36842002 2.33519885 + ============================================================================== + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 20 x 20 x 126 12902400 0.0% 100.0% 0.0% + flops 20 x 20 x 134 20582400 0.0% 100.0% 0.0% + flops 20 x 20 x 147 22579200 0.0% 100.0% 0.0% + flops 5 x 20 x 20 37888000 0.0% 100.0% 0.0% + flops 26 x 20 x 20 53248000 0.0% 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3065489129472 0.0% 100.0% 0.0% + flops 96 x 64 x 147 3311404056576 0.0% 100.0% 0.0% + flops 26 x 32 x 13 3985561881600 0.0% 100.0% 0.0% + flops 13 x 32 x 26 3985561881600 0.0% 100.0% 0.0% + flops 26 x 32 x 26 4036012032000 0.0% 100.0% 0.0% + flops 13 x 32 x 13 4188623736960 0.0% 100.0% 0.0% + flops 412 x 64 x 32 4727197663232 0.0% 100.0% 0.0% + flops 407 x 64 x 32 7004743139328 0.0% 100.0% 0.0% + flops inhomo. stacks 13847971430400 100.0% 0.0% 0.0% + flops total 90.998370E+12 15.2% 84.8% 0.0% + flops max/rank 991.438341E+09 15.0% 85.0% 0.0% + matmuls inhomo. stacks 4684800 100.0% 0.0% 0.0% + matmuls total 4736932320 0.1% 99.9% 0.0% + number of processed stacks 125164096 3.7% 96.3% 0.0% + average stack size 1.0 39.3 0.0 + marketing flops 120.210120E+12 + ------------------------------------------------------------------------------- + # multiplications 19037 + max memory usage/rank 369.250304E+06 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 78584736 + MPI messages size (bytes): + total size 6.571959E+12 + min size 0.000000E+00 + max size 527.360000E+03 + average size 83.628953E+03 + MPI breakdown and total messages size (bytes): + size <= 128 191232 0 + 128 < size <= 8192 5376 42921984 + 8192 < size <= 32768 29396544 540499309056 + 32768 < size <= 131072 41880480 3681687667392 + 131072 < size <= 4194304 7111104 2350634544544 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 96 Suggested: 100 196 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 680 + MP_Bcast 131 12. + MP_Allreduce 96794 14. + MP_Alltoall 60012 26130. + MP_Wait 1827552 + MP_ISend 1784598 39828. + MP_IRecv 1770398 39814. + MP_Memory 1585080 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 353 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 2571518 cutoff [a.u.] 600.00 + count for grid 2: 2498530 cutoff [a.u.] 200.00 + count for grid 3: 1562219 cutoff [a.u.] 66.67 + count for grid 4: 1156713 cutoff [a.u.] 22.22 + total gridlevel count : 7788980 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 33248 23220. + MP_Allreduce 90340 1242. + MP_Sync 4 + MP_Alltoall 26865 9070642. + MP_SendRecv 380 3470. + MP_ISendRecv 456760 52800. + MP_Wait 974150 + MP_ISend 495734 112980. + MP_IRecv 495734 113105. + MP_Recv 1840 835072. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 7.1, the CP2K developers group (2019). + CP2K is freely available from https://www.cp2k.org/ . + + Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. + Electronic Structure Calculations on Graphics Processing Units, John + Wiley & Sons, Ltd, 173-190 (2016). + GPU-Accelerated Sparse Matrix-Matrix Multiplication for + Linear Scaling Density Functional Theory. + https://dx.doi.org/10.1002/9781118670712.ch8 + + Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. + PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). + Sparse matrix multiplication: The distributed block-compressed sparse + row library. + https://dx.doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://dx.doi.org/10.1002/wcms.1159 + + Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; + Heinecke, A; Bungartz, H; Lederer, H. + Journal of Physics: Condensed Matter, 26 (21), (2014). + The ELPA library: scalable parallel eigenvalue solutions for + electronic structure + theory and computational science. + https://dx.doi.org/10.1088/0953-8984/26/21/213201 + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + https://dx.doi.org/10.1002/jcc.21759 + + Grimme, S; Antony, J; Ehrlich, S; Krieg, H. + JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). + A consistent and accurate ab initio parametrization of density + functional dispersion correction (DFT-D) for the 94 elements H-Pu. + https://dx.doi.org/10.1063/1.3382344 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). + Gaussian basis sets for accurate calculations on molecular systems in + gas and condensed phases. + https://dx.doi.org/10.1063/1.2770708 + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + https://dx.doi.org/10.1007/s00214-005-0655-y + + VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; + Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). + QUICKSTEP: Fast and accurate density functional calculations using a + mixed Gaussian and plane waves approach. + https://dx.doi.org/10.1016/j.cpc.2004.12.014 + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://dx.doi.org/10.1109/JPROC.2004.840301 + + VandeVondele, J; Hutter, J. + JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). + An efficient orbital transformation method for electronic structure + calculations. + https://dx.doi.org/10.1063/1.1543154 + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://dx.doi.org/10.1103/PhysRevB.58.3641 + + Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. + PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). + Electron-energy-loss spectra and the structural stability of + nickel oxide: An LSDA+U study. + https://dx.doi.org/10.1103/PhysRevB.57.1505 + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + https://dx.doi.org/10.1080/002689797170220 + + Dudarev, SL; Manh, DN; Sutton, AP. + PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). + Effect of Mott-Hubbard correlations on the electronic + structure and structural stability of uranium dioxide. + https://dx.doi.org/10.1080/13642819708202343 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://dx.doi.org/10.1103/PhysRevLett.77.3865 + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + https://dx.doi.org/10.1103/PhysRevB.54.1703 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.092 0.166 2019.026 2019.061 + qs_forces 1 2.0 0.008 0.033 2017.981 2018.020 + qs_energies 1 3.0 0.013 0.040 2014.008 2014.043 + scf_env_do_scf 1 4.0 0.001 0.007 2010.851 2010.890 + scf_env_do_scf_inner_loop 800 5.0 0.034 0.159 1971.799 1971.913 + rebuild_ks_matrix 801 7.0 0.003 0.006 1009.955 1010.318 + qs_ks_build_kohn_sham_matrix 801 8.0 0.087 0.101 1009.952 1010.313 + qs_ks_update_qs_env 816 6.0 0.005 0.006 1007.289 1007.650 + qs_rho_update_rho 801 6.0 0.005 0.009 878.561 878.808 + calculate_rho_elec 1602 7.0 550.991 615.384 878.556 878.803 + pw_transfer 21236 10.5 1.210 1.427 545.966 586.823 + fft_wrap_pw1pw2 19634 11.5 0.212 0.264 541.342 582.636 + fft_wrap_pw1pw2_600 12422 12.9 35.341 42.417 512.794 553.207 + qs_vxc_create 801 9.0 0.015 0.024 541.164 544.381 + fft3d_ps 19634 13.5 200.662 224.648 431.731 503.149 + sum_up_and_integrate 401 9.0 0.874 1.016 424.695 424.741 + integrate_v_rspace 802 10.0 281.172 307.771 423.819 424.289 + xc_rho_set_and_dset_create 801 11.0 5.004 5.502 372.303 389.140 + density_rs2pw 1602 8.0 0.081 0.094 297.136 353.697 + xc_vxc_pw_create 401 10.0 6.103 7.110 347.672 350.888 + mp_alltoall_z22v 19634 15.5 184.021 332.642 184.021 332.642 + rs_pw_transfer 9621 10.0 0.129 0.166 212.814 266.602 + xc_exc_calc 400 10.0 0.499 0.547 193.477 193.481 + x_to_yz 8413 15.2 27.370 36.384 131.582 176.953 + yz_to_x 6413 14.1 14.536 19.261 93.566 171.443 + xc_functional_eval 801 12.0 0.006 0.007 141.414 158.861 + pbe_lsd_eval 801 13.0 141.408 158.855 141.408 158.855 + rs_pw_transfer_RS2PW_600 1604 10.0 27.225 34.160 99.458 155.855 + mp_waitany 495734 12.0 95.444 145.938 95.444 145.938 + qs_scf_new_mos 800 6.0 0.004 0.006 117.821 118.162 + qs_scf_loop_do_ot 800 7.0 0.006 0.007 117.818 118.158 + potential_pw2rs 802 11.0 0.109 0.125 113.364 113.939 + dbcsr_multiply_generic 19037 10.7 0.980 1.029 110.273 112.146 + ot_scf_mini 800 8.0 0.025 0.030 106.208 106.881 + multiply_cannon 19037 11.7 2.979 3.161 70.811 79.658 + mp_sum_d 31066 11.6 17.380 68.438 17.380 68.438 + rs_distribute_matrix 2406 9.0 1.243 2.100 34.572 54.933 + mp_waitall_1 2305968 13.6 44.793 54.794 44.793 54.794 + mp_alltoall_d11v 12391 12.9 32.902 54.453 32.902 54.453 + pw_scatter_p 10017 14.3 40.905 46.466 40.905 46.466 + rs_pw_transfer_PW2RS_600 805 13.0 24.735 28.075 43.848 46.334 + ot_mini 800 9.0 0.008 0.014 43.907 44.192 + multiply_cannon_multrec 456888 12.7 29.184 40.419 29.256 40.493 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 3 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-07-01 18:20:32.755 + ***** ** *** *** ** PROGRAM RAN ON c53-018 + ** **** ****** PROGRAM RAN BY ybzhuang + ***** ** ** ** ** PROGRAM PROCESS ID 394775 + **** ** ******* ** PROGRAM STOPPED IN /data/ybzhuang/workdirs/CoO100-ml/wor + kdirs/fp/52dbdd53-8307-41df-80be-dc25 + da11e058/task.000.000178 From c5e8e8cf93d5a3217164936cb769cf9415ee97ee Mon Sep 17 00:00:00 2001 From: robinzyb Date: Mon, 9 Aug 2021 10:41:47 +0800 Subject: [PATCH 4/5] add unittest for noncon output --- tests/test_cp2k_output.py | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index 2ed548c12..6879b3b9e 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -52,6 +52,30 @@ class TestCP2KLabeledOutput(unittest.TestCase, TestCP2KSinglePointEnergy): def setUp(self): self.system = dpdata.LabeledSystem('cp2k/cp2k_output', fmt = 'cp2k/output') +class TestNonCoveragedGaussianLoadLog: + def setUp (self) : + self.system = dpdata.LabeledSystem('cp2k/cp2k_nocon_output', + fmt = 'cp2k/output') + + def test_atom_types(self) : + self.assertEqual(self.system.data['atom_types'], []) + + def test_cells(self) : + self.assertEqual(self.system.data['cells'], []) + + def test_coords(self) : + self.assertEqual(self.system.data['coords'], []) + + def test_energies(self) : + self.assertEqual(self.system.data['energies'], []) + + def test_forces(self) : + self.assertEqual(self.system.data['forces'], []) + + def test_virials(self) : + self.assertFalse('virials' in self.system.data) + + if __name__ == '__main__': unittest.main() From d4323c528d4d5678db810477b709d9e5311dcef9 Mon Sep 17 00:00:00 2001 From: robinzyb Date: Mon, 9 Aug 2021 10:43:24 +0800 Subject: [PATCH 5/5] modify the unittest name --- tests/test_cp2k_output.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/test_cp2k_output.py b/tests/test_cp2k_output.py index 6879b3b9e..d19750e0e 100644 --- a/tests/test_cp2k_output.py +++ b/tests/test_cp2k_output.py @@ -52,7 +52,7 @@ class TestCP2KLabeledOutput(unittest.TestCase, TestCP2KSinglePointEnergy): def setUp(self): self.system = dpdata.LabeledSystem('cp2k/cp2k_output', fmt = 'cp2k/output') -class TestNonCoveragedGaussianLoadLog: +class TestNonCoveragedCP2KOutput: def setUp (self) : self.system = dpdata.LabeledSystem('cp2k/cp2k_nocon_output', fmt = 'cp2k/output')