diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index dc9dae0fb..c29e0e859 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -220,10 +220,12 @@ def get_frames (fname) : coord = [] force = [] stress = [] + cell_count = 0 coord_count = 0 for idx, ii in enumerate(fp) : - if 'CELL| Vector' in ii : + if ('CELL| Vector' in ii) and (cell_count < 3) : cell.append(ii.split()[4:7]) + cell_count += 1 if 'Atom Kind Element' in ii : coord_flag = True coord_idx = idx @@ -263,7 +265,6 @@ def get_frames (fname) : assert(coord), "cannot find coords" assert(energy), "cannot find energies" assert(force), "cannot find forces" - assert(stress), "cannot find stress" #conver to float array and add extra dimension for nframes cell = np.array(cell) @@ -276,18 +277,24 @@ def get_frames (fname) : force = np.array(force) force = force.astype(np.float) force = force[np.newaxis, :, :] - stress = np.array(stress) - stress = stress.astype(np.float) - stress = stress[np.newaxis, :, :] + + # virial is not necessary + if stress: + stress = np.array(stress) + stress = stress.astype(np.float) + stress = stress[np.newaxis, :, :] + # stress to virial conversion, default unit in cp2k is GPa + # note the stress is virial = stress * volume + virial = stress * np.linalg.det(cell[0])/GPa + else: + virial = None + # force unit conversion, default unit in cp2k is hartree/bohr force = force * eV / angstrom # energy unit conversion, default unit in cp2k is hartree energy = float(energy) * eV energy = np.array(energy) energy = energy[np.newaxis] - # stress to virial conversion, default unit in cp2k is GPa - # note the stress is virial = stress * volume - virial = stress * np.linalg.det(cell[0])/GPa diff --git a/dpdata/system.py b/dpdata/system.py index 5f3eb4dd1..d2be7f879 100644 --- a/dpdata/system.py +++ b/dpdata/system.py @@ -1248,8 +1248,10 @@ def from_cp2k_output(self, file_name) : self.data['coords'], \ self.data['energies'], \ self.data['forces'], \ - self.data['virials'] \ + tmp_virial \ = dpdata.cp2k.output.get_frames(file_name) + if tmp_virial is not None: + self.data['virials'] = tmp_virial @register_from_funcs.register_funcs('movement') @register_from_funcs.register_funcs('MOVEMENT') @register_from_funcs.register_funcs('mlmd') diff --git a/tests/cp2k/cp2k_output_2 b/tests/cp2k/cp2k_output_2 new file mode 100644 index 000000000..48f04b615 --- /dev/null +++ b/tests/cp2k/cp2k_output_2 @@ -0,0 +1,2288 @@ + DBCSR| Multiplication driver BLAS + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Randmat seed 12341313 + 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 2019-08-10 12:43:41.832 + ***** ** *** *** ** PROGRAM STARTED ON c038 + ** **** ****** PROGRAM STARTED BY fengw + ***** ** ** ** ** PROGRAM PROCESS ID 21094 + **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 + 7_CBM_VBM/KS/29000/test + + CP2K| version string: CP2K version 4.1 + CP2K| source code revision number: svn:17462 + CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am + CP2K| 1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 + CP2K| Program compiled on mgt + CP2K| Program compiled for Linux-x86-64-gfortran + CP2K| Data directory path /share/soft/cp2k-4.1/data + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS + GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name Solv_0.37-0.0 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + 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| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65125420 65125420 65125420 65125420 + MEMORY| MemFree 44849788 44849788 44849788 44849788 + MEMORY| Buffers 144020 144020 144020 144020 + MEMORY| Cached 18013976 18013976 18013976 18013976 + MEMORY| Slab 402832 402832 402832 402832 + MEMORY| SReclaimable 174504 174504 174504 174504 + MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 + + + *** 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]: 4499.480 + CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 + CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 + CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + 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]: 4499.480 + CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 + CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 + CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 + 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]: 4499.480 + CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 + CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 + CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + 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 - 2016) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NN50 + DFT| XC derivatives NN50_SMOOTH + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| BECKE88: + FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} + FUNCTIONAL| LYP: + FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi + FUNCTIONAL| on} + 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: 1.0940 + vdW POTENTIAL| s8 Scaling Factor: 1.6820 + 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.]: 250.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 + QS| 2) grid level 83.3 + QS| 3) grid level 27.8 + QS| 4) grid level 9.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-14 + QS| eps_rho_gspace: 1.0E-12 + QS| eps_rho_rspace: 1.0E-12 + QS| eps_gvg_rspace: 1.0E-06 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-08 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: C Number of atoms: 4 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 4.336238 0.319274 + 1.288184 -0.025219 + 0.403777 -0.248447 + 0.118788 -0.057170 + + 1 2 3s 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.144208 + + 1 3 3px 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + 1 3 3py 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + 1 3 3pz 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + + 1 4 4px 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + 1 4 4py 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + 1 4 4pz 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + + 2 1 3dx2 0.550000 0.578155 + 2 1 3dxy 0.550000 1.001394 + 2 1 3dxz 0.550000 1.001394 + 2 1 3dy2 0.550000 0.578155 + 2 1 3dyz 0.550000 1.001394 + 2 1 3dz2 0.550000 0.578155 + + Potential information for GTH-BLYP-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.374886 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338066 -9.136269 1.429260 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302322 9.665512 + 1 0.286379 + + 2. Atomic kind: H Number of atoms: 6 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 1s 8.374435 -0.099425 + 1.805868 -0.148088 + 0.485253 -0.165568 + 0.165824 -0.102436 + + 1 2 2s 8.374435 0.000000 + 1.805868 0.000000 + 0.485253 0.000000 + 0.165824 0.185202 + + 2 1 2px 0.727000 0.956881 + 2 1 2py 0.727000 0.956881 + 2 1 2pz 0.727000 0.956881 + + Potential information for GTH-BLYP-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 -4.195961 0.730498 + + 3. Atomic kind: O Number of atoms: 3 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 8.304386 0.526521 + 2.457948 -0.055011 + 0.759737 -0.404341 + 0.213639 -0.086026 + + 1 2 3s 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.223960 + + 1 3 3px 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + 1 3 3py 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + 1 3 3pz 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + + 1 4 4px 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + 1 4 4py 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + 1 4 4pz 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + + 2 1 3dx2 1.185000 2.215218 + 2 1 3dxy 1.185000 3.836871 + 2 1 3dxz 1.185000 3.836871 + 2 1 3dy2 1.185000 2.215218 + 2 1 3dyz 1.185000 3.836871 + 2 1 3dz2 1.185000 2.215218 + + Potential information for GTH-BLYP-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: 8.438331 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.243420 -16.991892 2.566142 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220831 18.388851 + 1 0.217201 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 13 + - Shell sets: 26 + - Shells: 53 + - Primitive Cartesian functions: 65 + - Cartesian basis functions: 128 + - Spherical basis functions: 121 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 + 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 + 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 + 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 + 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 + 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 + 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 + 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 + 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 + 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 + 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 + 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 + 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 10 + No outer loop optimization + step_size 3.00E-02 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -112 112 Points: 225 + PW_GRID| Bounds 2 -112 112 Points: 225 + PW_GRID| Bounds 3 -112 112 Points: 225 + PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 406808.0 407025 406800 + PW_GRID| G-Rays 1808.0 1809 1808 + PW_GRID| Real Space Points 406808.0 455625 405000 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -67 67 Points: 135 + PW_GRID| Bounds 2 -67 67 Points: 135 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 87870.5 88020 87750 + PW_GRID| G-Rays 650.9 652 650 + PW_GRID| Real Space Points 87870.5 91125 72900 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -37 37 Points: 75 + PW_GRID| Bounds 2 -37 37 Points: 75 + PW_GRID| Bounds 3 -37 37 Points: 75 + PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 15067.0 15150 14850 + PW_GRID| G-Rays 200.9 202 198 + PW_GRID| Real Space Points 15067.0 16875 11250 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -22 22 Points: 45 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 3254.5 3285 3195 + PW_GRID| G-Rays 72.3 73 71 + PW_GRID| Real Space Points 3254.5 4050 2025 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -112 112 Points: 225 + RS_GRID| Bounds 2 -112 112 Points: 225 + RS_GRID| Bounds 3 -112 112 Points: 225 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 106.2 107 106 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 82.1 83 82 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -67 67 Points: 135 + RS_GRID| Bounds 2 -67 67 Points: 135 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 28 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 28 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 89.8 90 89 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 75.3 76 75 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -37 37 Points: 75 + RS_GRID| Bounds 2 -37 37 Points: 75 + RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -22 22 Points: 45 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 7 -1 + 1 6 -1 + Sum 13 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 1 -1 + 1 1 -1 + 2 1 -1 + 3 1 -1 + 4 1 -1 + 5 1 -1 + 6 1 -1 + 7 1 -1 + 8 1 -1 + 9 1 -1 + 10 1 -1 + 11 1 -1 + 12 1 -1 + 13 0 -1 + Sum 13 -1 + + DISTRIBUTION OF THE NEIGHBOR LISTS + Total number of particle pairs: 261 + Total number of matrix elements: 26357 + Average number of particle pairs: 10 + Maximum number of particle pairs: 25 + Average number of matrix element: 942 + Maximum number of matrix elements: 3393 + + + DISTRIBUTION OF THE OVERLAP MATRIX + Number of non-zero blocks: 91 + Percentage non-zero blocks: 100.00 + Average number of blocks per CPU: 4 + Maximum number of blocks per CPU: 5 + Average number of matrix elements per CPU: 295 + Maximum number of matrix elements per CPU: 647 + + Number of electrons: 40 + Number of occupied orbitals: 20 + Number of molecular orbitals: 20 + + Number of orbital functions: 121 + Number of independent orbital functions: 121 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** + *** wavefunction from the file named: ./Solv_0.37-0.0-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: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.327231 -5.171846354414 + 2 0.243406 -5.237407211855 + 3 0.585645E-03 -5.283736081319 + 4 0.113344E-04 -5.283736390449 + 5 0.562146E-05 -5.283736390525 + 6 0.373780E-05 -5.283736390538 + 7 0.387614E-07 -5.283736390549 + + Energy components [Hartree] Total Energy :: -5.283736390549 + Band Energy :: -1.318690543615 + Kinetic Energy :: 3.419941553466 + Potential Energy :: -8.703677944015 + Virial (-V/T) :: 2.544978564091 + Core Energy :: -8.294092137394 + XC Energy :: -1.376676470246 + Coulomb Energy :: 4.387032217090 + Total Pseudopotential Energy :: -11.748318778537 + Local Pseudopotential Energy :: -12.388386202901 + Nonlocal Pseudopotential Energy :: 0.640067424364 + Confinement :: 0.342850876775 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.483269 -13.150417 + + 1 1 2.000 -0.176076 -4.791281 + + + Total Electron Density at R=0: 0.000246 + + 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 0.146049E-02 -0.421767924009 + 2 0.155986E-03 -0.421770124406 + 3 0.193312E-07 -0.421770149791 + + Energy components [Hartree] Total Energy :: -0.421770149791 + Band Energy :: -0.187795475903 + Kinetic Energy :: 0.476713143506 + Potential Energy :: -0.898483293297 + Virial (-V/T) :: 1.884746215910 + Core Energy :: -0.480212605621 + XC Energy :: -0.252068122890 + Coulomb Energy :: 0.310510578720 + Total Pseudopotential Energy :: -0.973576798689 + Local Pseudopotential Energy :: -0.973576798689 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.166510495623 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.187795 -5.110175 + + + Total Electron Density at R=0: 0.223082 + + 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 1.69938 -14.798518114414 + 2 2.16886 -14.874253792865 + 3 0.907499E-01 -15.651960249323 + 4 0.348940E-02 -15.653277219447 + 5 0.142526E-02 -15.653278829294 + 6 0.884102E-03 -15.653279027439 + 7 0.268715E-04 -15.653279151165 + 8 0.171415E-06 -15.653279151285 + + Energy components [Hartree] Total Energy :: -15.653279151285 + Band Energy :: -2.985013233435 + Kinetic Energy :: 11.847839736451 + Potential Energy :: -27.501118887736 + Virial (-V/T) :: 2.321192681492 + Core Energy :: -26.146913442065 + XC Energy :: -3.156740274181 + Coulomb Energy :: 13.650374564961 + Total Pseudopotential Energy :: -38.029576734215 + Local Pseudopotential Energy :: -39.318981387664 + Nonlocal Pseudopotential Energy :: 1.289404653450 + Confinement :: 0.348235556985 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.860035 -23.402743 + + 1 1 4.000 -0.316236 -8.605214 + + + Total Electron Density at R=0: 0.000665 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 40 40.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + DBCSR| Multiplication driver BLAS + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 1000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Randmat seed 12341313 + 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 2019-08-10 12:43:41.832 + ***** ** *** *** ** PROGRAM STARTED ON c038 + ** **** ****** PROGRAM STARTED BY fengw + ***** ** ** ** ** PROGRAM PROCESS ID 21094 + **** ** ******* ** PROGRAM STARTED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 + 7_CBM_VBM/KS/29000/test + + CP2K| version string: CP2K version 4.1 + CP2K| source code revision number: svn:17462 + CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am + CP2K| 1=5 libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue May 2 22:33:05 CST 2017 + CP2K| Program compiled on mgt + CP2K| Program compiled for Linux-x86-64-gfortran + CP2K| Data directory path /share/soft/cp2k-4.1/data + CP2K| Input file name input.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name /data/fengw/data/GTH_BASIS_SETS + GLOBAL| Potential file name /data/fengw/data/GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name __STD_INPUT__ + GLOBAL| Method name CP2K + GLOBAL| Project name Solv_0.37-0.0 + GLOBAL| Preferred FFT library FFTW3 + GLOBAL| Preferred diagonalization lib. SL + 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| Total number of message passing processes 28 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65125420 65125420 65125420 65125420 + MEMORY| MemFree 44849788 44849788 44849788 44849788 + MEMORY| Buffers 144020 144020 144020 144020 + MEMORY| Cached 18013976 18013976 18013976 18013976 + MEMORY| Slab 402832 402832 402832 402832 + MEMORY| SReclaimable 174504 174504 174504 174504 + MEMORY| MemLikelyFree 63182288 63182288 63182288 63182288 + + + *** 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]: 4499.480 + CELL_TOP| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 + CELL_TOP| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 + CELL_TOP| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + 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]: 4499.480 + CELL| Vector a [angstrom]: 16.509 0.000 0.000 |a| = 16.509 + CELL| Vector b [angstrom]: 0.000 16.509 0.000 |b| = 16.509 + CELL| Vector c [angstrom]: 0.000 0.000 16.509 |c| = 16.509 + 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]: 4499.480 + CELL_REF| Vector a [angstrom 16.509 0.000 0.000 |a| = 16.509 + CELL_REF| Vector b [angstrom 0.000 16.509 0.000 |b| = 16.509 + CELL_REF| Vector c [angstrom 0.000 0.000 16.509 |c| = 16.509 + 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 - 2016) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NN50 + DFT| XC derivatives NN50_SMOOTH + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| BECKE88: + FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} + FUNCTIONAL| LYP: + FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi + FUNCTIONAL| on} + 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: 1.0940 + vdW POTENTIAL| s8 Scaling Factor: 1.6820 + 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.]: 250.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 250.0 + QS| 2) grid level 83.3 + QS| 3) grid level 27.8 + QS| 4) grid level 9.3 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 30.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-15 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-14 + QS| eps_rho_gspace: 1.0E-12 + QS| eps_rho_rspace: 1.0E-12 + QS| eps_gvg_rspace: 1.0E-06 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-08 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: C Number of atoms: 4 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 4.336238 0.319274 + 1.288184 -0.025219 + 0.403777 -0.248447 + 0.118788 -0.057170 + + 1 2 3s 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.144208 + + 1 3 3px 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + 1 3 3py 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + 1 3 3pz 4.336238 -0.783226 + 1.288184 -0.542954 + 0.403777 -0.216197 + 0.118788 -0.040339 + + 1 4 4px 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + 1 4 4py 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + 1 4 4pz 4.336238 0.000000 + 1.288184 0.000000 + 0.403777 0.000000 + 0.118788 0.099404 + + 2 1 3dx2 0.550000 0.578155 + 2 1 3dxy 0.550000 1.001394 + 2 1 3dxz 0.550000 1.001394 + 2 1 3dy2 0.550000 0.578155 + 2 1 3dyz 0.550000 1.001394 + 2 1 3dz2 0.550000 0.578155 + + Potential information for GTH-BLYP-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 4.374886 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.338066 -9.136269 1.429260 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.302322 9.665512 + 1 0.286379 + + 2. Atomic kind: H Number of atoms: 6 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 1s 8.374435 -0.099425 + 1.805868 -0.148088 + 0.485253 -0.165568 + 0.165824 -0.102436 + + 1 2 2s 8.374435 0.000000 + 1.805868 0.000000 + 0.485253 0.000000 + 0.165824 0.185202 + + 2 1 2px 0.727000 0.956881 + 2 1 2py 0.727000 0.956881 + 2 1 2pz 0.727000 0.956881 + + Potential information for GTH-BLYP-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 -4.195961 0.730498 + + 3. Atomic kind: O Number of atoms: 3 + + Orbital Basis Set DZVP-GTH + + Number of orbital shell sets: 2 + 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 8.304386 0.526521 + 2.457948 -0.055011 + 0.759737 -0.404341 + 0.213639 -0.086026 + + 1 2 3s 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.223960 + + 1 3 3px 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + 1 3 3py 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + 1 3 3pz 8.304386 -2.000755 + 2.457948 -1.321076 + 0.759737 -0.480332 + 0.213639 -0.078647 + + 1 4 4px 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + 1 4 4py 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + 1 4 4pz 8.304386 0.000000 + 2.457948 0.000000 + 0.759737 0.000000 + 0.213639 0.207033 + + 2 1 3dx2 1.185000 2.215218 + 2 1 3dxy 1.185000 3.836871 + 2 1 3dxz 1.185000 3.836871 + 2 1 3dy2 1.185000 2.215218 + 2 1 3dyz 1.185000 3.836871 + 2 1 3dz2 1.185000 2.215218 + + Potential information for GTH-BLYP-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: 8.438331 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.243420 -16.991892 2.566142 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.220831 18.388851 + 1 0.217201 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 3 + - Atoms: 13 + - Shell sets: 26 + - Shells: 53 + - Primitive Cartesian functions: 65 + - Cartesian basis functions: 128 + - Spherical basis functions: 121 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 2 + - Non-local part of the GTH pseudopotential: 0 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 C 6 8.502557 13.615841 13.959087 4.00 12.0107 + 2 1 C 6 7.337961 15.436979 13.231602 4.00 12.0107 + 3 1 C 6 7.898228 15.711577 14.610790 4.00 12.0107 + 4 2 H 1 6.191067 15.347699 13.085878 1.00 1.0079 + 5 3 O 8 7.966143 14.222136 12.790193 6.00 15.9994 + 6 1 C 6 7.734765 16.557145 12.069222 4.00 12.0107 + 7 2 H 1 7.130790 15.862453 15.339187 1.00 1.0079 + 8 2 H 1 8.737614 16.468567 14.497932 1.00 1.0079 + 9 3 O 8 8.496264 14.451055 14.990319 6.00 15.9994 + 10 3 O 8 8.899322 12.523607 13.901094 6.00 15.9994 + 11 2 H 1 7.514778 17.615787 12.389690 1.00 1.0079 + 12 2 H 1 8.850553 16.479587 11.921136 1.00 1.0079 + 13 2 H 1 7.059051 16.153899 11.247693 1.00 1.0079 + + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-06 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + -------------------------------------------------------- + Outer loop SCF in use + No variables optimised in outer loop + eps_scf 1.00E-06 + max_scf 10 + No outer loop optimization + step_size 3.00E-02 + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 250.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -112 112 Points: 225 + PW_GRID| Bounds 2 -112 112 Points: 225 + PW_GRID| Bounds 3 -112 112 Points: 225 + PW_GRID| Volume element (a.u.^3) 0.2666E-02 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 406808.0 407025 406800 + PW_GRID| G-Rays 1808.0 1809 1808 + PW_GRID| Real Space Points 406808.0 455625 405000 + + PW_GRID| Information for grid number 2 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 83.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -67 67 Points: 135 + PW_GRID| Bounds 2 -67 67 Points: 135 + PW_GRID| Bounds 3 -67 67 Points: 135 + PW_GRID| Volume element (a.u.^3) 0.1234E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 87870.5 88020 87750 + PW_GRID| G-Rays 650.9 652 650 + PW_GRID| Real Space Points 87870.5 91125 72900 + + PW_GRID| Information for grid number 3 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 27.8 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -37 37 Points: 75 + PW_GRID| Bounds 2 -37 37 Points: 75 + PW_GRID| Bounds 3 -37 37 Points: 75 + PW_GRID| Volume element (a.u.^3) 0.7197E-01 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 15067.0 15150 14850 + PW_GRID| G-Rays 200.9 202 198 + PW_GRID| Real Space Points 15067.0 16875 11250 + + PW_GRID| Information for grid number 4 + PW_GRID| Grid distributed over 28 processors + PW_GRID| Real space group dimensions 28 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 9.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -22 22 Points: 45 + PW_GRID| Bounds 2 -22 22 Points: 45 + PW_GRID| Bounds 3 -22 22 Points: 45 + PW_GRID| Volume element (a.u.^3) 0.3332 Volume (a.u.^3) 30363.9949 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 3254.5 3285 3195 + PW_GRID| G-Rays 72.3 73 71 + PW_GRID| Real Space Points 3254.5 4050 2025 + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -112 112 Points: 225 + RS_GRID| Bounds 2 -112 112 Points: 225 + RS_GRID| Bounds 3 -112 112 Points: 225 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 25 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 25 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 106.2 107 106 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 82.1 83 82 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -67 67 Points: 135 + RS_GRID| Bounds 2 -67 67 Points: 135 + RS_GRID| Bounds 3 -67 67 Points: 135 + RS_GRID| Real space distribution over 4 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 28 + RS_GRID| Real space distribution over 7 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 28 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 89.8 90 89 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 75.3 76 75 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -37 37 Points: 75 + RS_GRID| Bounds 2 -37 37 Points: 75 + RS_GRID| Bounds 3 -37 37 Points: 75 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -22 22 Points: 45 + RS_GRID| Bounds 2 -22 22 Points: 45 + RS_GRID| Bounds 3 -22 22 Points: 45 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 7 -1 + 1 6 -1 + Sum 13 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 1 -1 + 1 1 -1 + 2 1 -1 + 3 1 -1 + 4 1 -1 + 5 1 -1 + 6 1 -1 + 7 1 -1 + 8 1 -1 + 9 1 -1 + 10 1 -1 + 11 1 -1 + 12 1 -1 + 13 0 -1 + Sum 13 -1 + + DISTRIBUTION OF THE NEIGHBOR LISTS + Total number of particle pairs: 261 + Total number of matrix elements: 26357 + Average number of particle pairs: 10 + Maximum number of particle pairs: 25 + Average number of matrix element: 942 + Maximum number of matrix elements: 3393 + + + DISTRIBUTION OF THE OVERLAP MATRIX + Number of non-zero blocks: 91 + Percentage non-zero blocks: 100.00 + Average number of blocks per CPU: 4 + Maximum number of blocks per CPU: 5 + Average number of matrix elements per CPU: 295 + Maximum number of matrix elements per CPU: 647 + + Number of electrons: 40 + Number of occupied orbitals: 20 + Number of molecular orbitals: 20 + + Number of orbital functions: 121 + Number of independent orbital functions: 121 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:262 :: User requested to restart the *** + *** wavefunction from the file named: ./Solv_0.37-0.0-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: C + + Electronic structure + Total number of core electrons 2.00 + Total number of valence electrons 4.00 + Total number of electrons 6.00 + Multiplicity not specified + S [ 2.00] 2.00 + P 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.327231 -5.171846354414 + 2 0.243406 -5.237407211855 + 3 0.585645E-03 -5.283736081319 + 4 0.113344E-04 -5.283736390449 + 5 0.562146E-05 -5.283736390525 + 6 0.373780E-05 -5.283736390538 + 7 0.387614E-07 -5.283736390549 + + Energy components [Hartree] Total Energy :: -5.283736390549 + Band Energy :: -1.318690543615 + Kinetic Energy :: 3.419941553466 + Potential Energy :: -8.703677944015 + Virial (-V/T) :: 2.544978564091 + Core Energy :: -8.294092137394 + XC Energy :: -1.376676470246 + Coulomb Energy :: 4.387032217090 + Total Pseudopotential Energy :: -11.748318778537 + Local Pseudopotential Energy :: -12.388386202901 + Nonlocal Pseudopotential Energy :: 0.640067424364 + Confinement :: 0.342850876775 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.483269 -13.150417 + + 1 1 2.000 -0.176076 -4.791281 + + + Total Electron Density at R=0: 0.000246 + + 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 0.146049E-02 -0.421767924009 + 2 0.155986E-03 -0.421770124406 + 3 0.193312E-07 -0.421770149791 + + Energy components [Hartree] Total Energy :: -0.421770149791 + Band Energy :: -0.187795475903 + Kinetic Energy :: 0.476713143506 + Potential Energy :: -0.898483293297 + Virial (-V/T) :: 1.884746215910 + Core Energy :: -0.480212605621 + XC Energy :: -0.252068122890 + Coulomb Energy :: 0.310510578720 + Total Pseudopotential Energy :: -0.973576798689 + Local Pseudopotential Energy :: -0.973576798689 + Nonlocal Pseudopotential Energy :: 0.000000000000 + Confinement :: 0.166510495623 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 1.000 -0.187795 -5.110175 + + + Total Electron Density at R=0: 0.223082 + + 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 1.69938 -14.798518114414 + 2 2.16886 -14.874253792865 + 3 0.907499E-01 -15.651960249323 + 4 0.348940E-02 -15.653277219447 + 5 0.142526E-02 -15.653278829294 + 6 0.884102E-03 -15.653279027439 + 7 0.268715E-04 -15.653279151165 + 8 0.171415E-06 -15.653279151285 + + Energy components [Hartree] Total Energy :: -15.653279151285 + Band Energy :: -2.985013233435 + Kinetic Energy :: 11.847839736451 + Potential Energy :: -27.501118887736 + Virial (-V/T) :: 2.321192681492 + Core Energy :: -26.146913442065 + XC Energy :: -3.156740274181 + Coulomb Energy :: 13.650374564961 + Total Pseudopotential Energy :: -38.029576734215 + Local Pseudopotential Energy :: -39.318981387664 + Nonlocal Pseudopotential Energy :: 1.289404653450 + Confinement :: 0.348235556985 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.860035 -23.402743 + + 1 1 4.000 -0.316236 -8.605214 + + + Total Electron Density at R=0: 0.000665 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 40 40.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + ----------------------------------- OT --------------------------------------- + Minimizer : DIIS : direct inversion + in the iterative subspace + using 7 DIIS vectors + safer DIIS on + Preconditioner : FULL_SINGLE_INVERSE : inversion of + H + eS - 2*(Sc)(c^T*H*c+const)(Sc)^T + Precond_solver : DEFAULT + stepsize : 0.08000000 energy_gap : 0.10000000 + eps_taylor : 0.10000E-15 max_taylor : 4 + ----------------------------------- OT --------------------------------------- + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 1 OT DIIS 0.80E-01 0.6 0.12211697 -69.9227646320 -6.99E+01 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 2 OT DIIS 0.80E-01 0.8 0.08397991 -71.5488849278 -1.63E+00 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 3 OT DIIS 0.80E-01 0.8 0.06432705 -72.3568418033 -8.08E-01 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 4 OT DIIS 0.80E-01 0.8 0.05737364 -73.1900458544 -8.33E-01 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 5 OT DIIS 0.80E-01 0.8 0.03623630 -73.7413152872 -5.51E-01 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 6 OT DIIS 0.80E-01 0.8 0.02687733 -73.9835995051 -2.42E-01 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 7 OT DIIS 0.80E-01 0.8 0.01682164 -74.0451613466 -6.16E-02 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 8 OT DIIS 0.80E-01 0.8 0.01172379 -74.1060462003 -6.09E-02 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 9 OT DIIS 0.80E-01 0.9 0.00685204 -74.1347934213 -2.87E-02 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 10 OT DIIS 0.80E-01 0.8 0.00557939 -74.1452592701 -1.05E-02 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 11 OT DIIS 0.80E-01 0.8 0.00529907 -74.1545329360 -9.27E-03 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 12 OT DIIS 0.80E-01 0.8 0.00204013 -74.1583772496 -3.84E-03 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 13 OT DIIS 0.80E-01 0.8 0.00125361 -74.1604256086 -2.05E-03 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 14 OT DIIS 0.80E-01 0.8 0.00081727 -74.1611323749 -7.07E-04 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 15 OT DIIS 0.80E-01 0.8 0.00059499 -74.1614246428 -2.92E-04 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 16 OT DIIS 0.80E-01 0.8 0.00040833 -74.1616124349 -1.88E-04 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 17 OT DIIS 0.80E-01 0.8 0.00032383 -74.1616836330 -7.12E-05 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 18 OT DIIS 0.80E-01 0.8 0.00024259 -74.1617425930 -5.90E-05 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 19 OT DIIS 0.80E-01 0.8 0.00019028 -74.1617752692 -3.27E-05 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 20 OT DIIS 0.80E-01 0.8 0.00014769 -74.1617987237 -2.35E-05 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 21 OT DIIS 0.80E-01 0.8 0.00011570 -74.1618110663 -1.23E-05 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 22 OT DIIS 0.80E-01 0.8 0.00009372 -74.1618181547 -7.09E-06 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 23 OT DIIS 0.80E-01 0.8 0.00007276 -74.1618237906 -5.64E-06 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 24 OT DIIS 0.80E-01 0.8 0.00005773 -74.1618267716 -2.98E-06 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 25 OT DIIS 0.80E-01 0.8 0.00004629 -74.1618286021 -1.83E-06 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 26 OT DIIS 0.80E-01 0.8 0.00003663 -74.1618296881 -1.09E-06 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 27 OT DIIS 0.80E-01 0.8 0.00002919 -74.1618303402 -6.52E-07 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 28 OT DIIS 0.80E-01 0.8 0.00002316 -74.1618307348 -3.95E-07 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 29 OT DIIS 0.80E-01 0.8 0.00001912 -74.1618309323 -1.98E-07 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 30 OT DIIS 0.80E-01 0.8 0.00001585 -74.1618310522 -1.20E-07 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 31 OT DIIS 0.80E-01 0.8 0.00001283 -74.1618311407 -8.86E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 32 OT DIIS 0.80E-01 0.8 0.00001054 -74.1618311976 -5.69E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 33 OT DIIS 0.80E-01 0.8 0.00000864 -74.1618312407 -4.31E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 34 OT DIIS 0.80E-01 0.8 0.00000720 -74.1618312662 -2.54E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 35 OT DIIS 0.80E-01 0.8 0.00000603 -74.1618312851 -1.89E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 36 OT DIIS 0.80E-01 0.8 0.00000510 -74.1618313004 -1.53E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 37 OT DIIS 0.80E-01 0.8 0.00000446 -74.1618313105 -1.01E-08 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 38 OT DIIS 0.80E-01 0.8 0.00000385 -74.1618313187 -8.25E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 39 OT DIIS 0.80E-01 0.8 0.00000332 -74.1618313255 -6.75E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 40 OT DIIS 0.80E-01 0.8 0.00000288 -74.1618313308 -5.30E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 41 OT DIIS 0.80E-01 0.8 0.00000245 -74.1618313356 -4.81E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 42 OT DIIS 0.80E-01 0.8 0.00000212 -74.1618313387 -3.05E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 43 OT DIIS 0.80E-01 0.8 0.00000178 -74.1618313411 -2.49E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 44 OT DIIS 0.80E-01 0.8 0.00000148 -74.1618313429 -1.80E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 45 OT DIIS 0.80E-01 0.8 0.00000124 -74.1618313441 -1.15E-09 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 46 OT DIIS 0.80E-01 0.9 0.00000101 -74.1618313448 -7.33E-10 + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + 47 OT DIIS 0.80E-01 0.8 0.00000081 -74.1618313453 -4.29E-10 + + *** SCF run converged in 47 steps *** + + + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -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: 0.00000242417664 + Self energy of the core charge distribution: -187.02580487381152 + Core Hamiltonian energy: 55.54257423380538 + Hartree energy: 76.76711718225495 + Exchange-correlation energy: -19.43594060717809 + Dispersion energy: -0.00977970450525 + + Total energy: -74.16183134525791 + + outer SCF iter = 1 RMS gradient = 0.81E-06 energy = -74.1618313453 + outer SCF loop converged in 1 iterations or 47 steps + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 C 1 3.984867 0.015133 + 2 C 1 4.077879 -0.077879 + 3 C 1 3.913577 0.086423 + 4 H 2 0.898355 0.101645 + 5 O 3 6.208620 -0.208620 + 6 C 1 4.255056 -0.255056 + 7 H 2 0.878166 0.121834 + 8 H 2 0.895576 0.104424 + 9 O 3 6.133234 -0.133234 + 10 O 3 6.093371 -0.093371 + 11 H 2 0.894525 0.105475 + 12 H 2 0.886697 0.113303 + 13 H 2 0.880075 0.119925 + # Total charge 40.000000 0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 C 1 4.000 3.350 0.650 + 2 C 1 4.000 3.767 0.233 + 3 C 1 4.000 3.835 0.165 + 4 H 2 1.000 0.952 0.048 + 5 O 3 6.000 6.476 -0.476 + 6 C 1 4.000 4.086 -0.086 + 7 H 2 1.000 0.909 0.091 + 8 H 2 1.000 0.929 0.071 + 9 O 3 6.000 6.428 -0.428 + 10 O 3 6.000 6.407 -0.407 + 11 H 2 1.000 0.961 0.039 + 12 H 2 1.000 0.952 0.048 + 13 H 2 1.000 0.948 0.052 + + Total Charge 0.000 + !-----------------------------------------------------------------------------! + + Trace(PS): 40.0000000000 + Electronic density on regular grids: -40.0000000000 0.0000000000 + Core density on regular grids: 40.0000000000 -0.0000000000 + Total charge density on r-space grids: -0.0000000000 + Total charge density g-space grids: -0.0000000000 + + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -74.161831345521179 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 C -0.02543205 0.04647274 -0.04576210 + 2 1 C -0.02384518 0.04070368 -0.06382020 + 3 1 C 0.02413716 0.00267013 -0.01594700 + 4 2 H 0.02331229 -0.00303660 0.01752014 + 5 3 O -0.00330258 -0.00031879 0.01926047 + 6 1 C -0.01124607 -0.02554273 0.02814433 + 7 2 H -0.01321314 0.01947427 0.01821504 + 8 2 H -0.01528903 -0.00477150 0.01334457 + 9 3 O 0.00705728 0.00564402 0.03059922 + 10 3 O 0.03607999 -0.08625169 0.01012960 + 11 2 H -0.00531559 -0.01159595 -0.00486571 + 12 2 H -0.01370828 -0.00250871 -0.00716084 + 13 2 H 0.02104090 0.01869862 0.00050029 + SUM OF ATOMIC FORCES 0.00027571 -0.00036251 0.00015781 0.00048201 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 5 x 20 x 20 24000 100.0% 0.0% 0.0% + flops 13 x 20 x 20 72800 100.0% 0.0% 0.0% + flops 5 x 5 x 20 1050000 100.0% 0.0% 0.0% + flops 5 x 13 x 20 2730000 100.0% 0.0% 0.0% + flops 13 x 5 x 20 2730000 100.0% 0.0% 0.0% + flops 54 x 20 x 5 3110400 100.0% 0.0% 0.0% + flops 5 x 20 x 5 3636000 100.0% 0.0% 0.0% + flops 67 x 20 x 5 3859200 100.0% 0.0% 0.0% + flops 20 x 20 x 5 4512000 100.0% 0.0% 0.0% + flops 20 x 20 x 20 6672000 100.0% 0.0% 0.0% + flops 54 x 20 x 13 9434880 100.0% 0.0% 0.0% + flops 13 x 13 x 20 9464000 100.0% 0.0% 0.0% + flops 54 x 20 x 20 10108800 100.0% 0.0% 0.0% + flops 5 x 20 x 13 11029200 100.0% 0.0% 0.0% + flops 13 x 20 x 5 11029200 100.0% 0.0% 0.0% + flops 67 x 20 x 13 11706240 100.0% 0.0% 0.0% + flops 67 x 20 x 20 12542400 100.0% 0.0% 0.0% + flops 20 x 20 x 13 13686400 100.0% 0.0% 0.0% + flops 13 x 20 x 13 33455240 100.0% 0.0% 0.0% + flops total 150.852760E+06 100.0% 0.0% 0.0% + flops max/rank 87.058120E+06 100.0% 0.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 26209 100.0% 0.0% 0.0% + number of processed stacks 12233 100.0% 0.0% 0.0% + average stack size 2.1 0.0 0.0 + marketing flops 164.257696E+06 + ------------------------------------------------------------------------------- + # multiplications 1040 + max memory usage/rank 311.861248E+06 + # max total images/rank 7 + # MPI messages exchanged 3028480 + # MPI messages filtered 0 + MPI messages size (elements): + total size 60.974020E+06 + min size 0.000000E+00 + max size 1.340000E+03 + average size 20.133539E+00 + MPI breakdown and total messages size (bytes): + size <= 128 2859636 0 + 128 < size <= 8192 161434 416063336 + 8192 < size <= 32768 7410 71728800 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 0 0 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + Warning: using a non-square number of MPI ranks might lead to poor performance. + used ranks: 28 + suggested : 25 49 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 298 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 110888 cutoff [a.u.] 250.00 + count for grid 2: 67832 cutoff [a.u.] 83.33 + count for grid 3: 38068 cutoff [a.u.] 27.78 + count for grid 4: 7104 cutoff [a.u.] 9.26 + total gridlevel count : 223892 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] + MP_Group 5 0.000 + MP_Bcast 2370 0.009 120247. 30442.16 + MP_Allreduce 8751 1.290 181. 1.23 + MP_Sync 51 0.003 + MP_Alltoall 4123 1.548 1382531. 3682.81 + MP_SendRecv 876 0.907 355083. 342.97 + MP_ISendRecv 5184 0.013 83700. 34235.90 + MP_Wait 145452 2.740 + MP_comm_split 47 0.001 + MP_ISend 230604 0.097 10294. 24486.66 + MP_IRecv 227748 0.046 10386. 51680.72 + MP_Recv 27 0.000 1936. 2128.59 + MP_Memory 153498 0.028 + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 4.1, the CP2K developers group (2016). + 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. + http://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. + http://dx.doi.org/10.1016/j.parco.2014.03.012 + + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + http://dx.doi.org/10.1002/wcms.1159 + + + Grimme, S; Ehrlich, S; Goerigk, L. + JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). + Effect of the damping function in dispersion corrected density functional theory. + http://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. + http://dx.doi.org/10.1063/1.3382344 + + + Krack, M. + THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). + Pseudopotentials for H to Kr optimized for gradient-corrected + exchange-correlation functionals. + http://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. + http://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. + http://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. + http://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. + http://dx.doi.org/10.1103/PhysRevB.58.3641 + + + Lippert, G; Hutter, J; Parrinello, M. + MOLECULAR PHYSICS, 92 (3), 477-487 (1997). + A hybrid Gaussian and plane wave density functional scheme. + http://dx.doi.org/10.1080/002689797170220 + + + Goedecker, S; Teter, M; Hutter, J. + PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). + Separable dual-space Gaussian pseudopotentials. + http://dx.doi.org/10.1103/PhysRevB.54.1703 + + + BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). + DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT + ASYMPTOTIC-BEHAVIOR. + http://dx.doi.org/10.1103/PhysRevA.38.3098 + + + LEE, CT; YANG, WT; PARR, RG. + PHYSICAL REVIEW B, 37 (2), 785-789 (1988). + DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A + FUNCTIONAL OF THE ELECTRON-DENSITY. + http://dx.doi.org/10.1103/PhysRevB.37.785 + + + ------------------------------------------------------------------------------- + - - + - T I M I N G - + - - + ------------------------------------------------------------------------------- + SUBROUTINE CALLS ASD SELF TIME TOTAL TIME + MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM + CP2K 1 1.0 0.019 0.025 39.922 39.924 + qs_forces 1 2.0 0.000 0.000 39.637 39.637 + qs_energies 1 3.0 0.000 0.000 38.957 38.957 + scf_env_do_scf 1 4.0 0.000 0.000 38.327 38.327 + scf_env_do_scf_inner_loop 47 5.0 0.001 0.005 37.802 37.802 + rebuild_ks_matrix 48 6.9 0.000 0.000 23.473 23.482 + qs_ks_build_kohn_sham_matrix 48 7.9 0.007 0.019 23.473 23.482 + qs_ks_update_qs_env 48 6.0 0.001 0.001 22.800 22.809 + pw_transfer 577 10.1 0.036 0.046 14.984 16.075 + fft_wrap_pw1pw2 481 11.2 0.004 0.005 14.528 15.602 + fft_wrap_pw1pw2_250 193 11.7 1.131 1.163 13.168 14.450 + qs_rho_update_rho 48 6.0 0.000 0.000 13.711 13.711 + calculate_rho_elec 48 7.0 0.274 1.101 13.711 13.711 + fft3d_ps 481 13.2 7.329 8.819 11.213 12.356 + density_rs2pw 48 8.0 0.002 0.003 11.575 12.218 + sum_up_and_integrate 48 8.9 0.228 0.259 10.386 10.429 + integrate_v_rspace 48 9.9 0.141 0.758 10.158 10.205 + rs_pw_transfer 388 10.4 0.004 0.005 9.600 9.797 + potential_pw2rs 48 10.9 0.021 0.022 9.421 9.433 + qs_vxc_create 48 8.9 0.001 0.002 7.730 7.831 + xc_vxc_pw_create 48 9.9 0.492 0.555 7.729 7.829 + pw_nn_compose_r 384 11.4 4.267 4.305 5.466 5.844 + xc_rho_set_and_dset_create 48 10.9 0.570 0.626 4.004 4.710 + rs_pw_transfer_PW2RS_250 50 12.8 1.750 1.811 3.392 3.494 + mp_waitany 6464 12.4 2.891 3.200 2.891 3.200 + rs_pw_transfer_RS2PW_250 50 9.9 1.491 1.642 2.775 2.984 + mp_alltoall_z22v 481 15.2 2.139 2.779 2.139 2.779 + rs_grid_zero 292 10.0 2.509 2.571 2.509 2.571 + dbcsr_multiply_generic 1040 11.1 0.024 0.026 1.794 2.384 + x_to_yz 240 14.8 1.019 1.087 2.154 2.252 + yz_to_x 241 13.6 0.717 0.847 1.720 1.981 + qs_scf_new_mos 47 6.0 0.000 0.000 1.844 1.846 + qs_scf_loop_do_ot 47 7.0 0.000 0.000 1.844 1.846 + ot_scf_mini 47 8.0 0.001 0.001 1.759 1.761 + rs_pw_transfer_PW2RS_90 48 12.9 0.579 0.614 1.488 1.608 + mp_sendrecv_dm2 768 12.4 1.200 1.590 1.200 1.590 + fft_wrap_pw1pw2_90 96 12.5 0.080 0.101 1.141 1.498 + pw_poisson_solve 48 8.9 0.890 0.904 1.376 1.377 + mp_sum_d 2457 10.1 0.852 1.334 0.852 1.334 + make_m2s 2080 12.1 0.026 0.026 0.646 1.215 + pw_scatter_p 240 13.8 1.113 1.188 1.113 1.188 + ot_mini 47 9.0 0.000 0.000 1.171 1.173 + rs_pw_transfer_RS2PW_90 48 10.0 0.663 0.697 1.130 1.154 + xc_functional_eval 96 11.9 0.001 0.001 0.540 1.082 + qs_ot_get_derivative 47 10.0 0.001 0.001 1.057 1.059 + make_images 2080 13.1 0.130 0.140 0.455 1.027 + pw_gather_p 241 12.6 0.970 1.016 0.970 1.016 + multiply_cannon 1040 12.1 0.137 0.145 0.885 0.972 + mp_waitall_1 138988 14.3 0.603 0.825 0.603 0.825 + qs_ot_get_derivative_diag 46 11.0 0.002 0.002 0.807 0.808 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 1 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2019-08-10 12:44:21.899 + ***** ** *** *** ** PROGRAM RAN ON c038 + ** **** ****** PROGRAM RAN BY fengw + ***** ** ** ** ** PROGRAM PROCESS ID 21094 + **** ** ******* ** PROGRAM STOPPED IN /data/fengw/PC-LiTFSI/energy/BLYP/0.3 + 7_CBM_VBM/KS/29000/test diff --git a/tests/cp2k/test.py b/tests/cp2k/test.py index 5b299c5ed..dbfdae36e 100755 --- a/tests/cp2k/test.py +++ b/tests/cp2k/test.py @@ -1,29 +1,56 @@ - import dpdata import numpy as np -cp2k_output = dpdata.LabeledSystem('output_40847', fmt = 'cp2k/output') + +# simple test for cp2k +# first case: with force and virial information +print("first case") +print("--------------------------------------------------------------") +cp2k_output = dpdata.LabeledSystem('cp2k_output', fmt = 'cp2k/output') print("atom name") print(cp2k_output['atom_names']) print("atom number") print(cp2k_output['atom_numbs']) print("atom type") print(cp2k_output['atom_types']) -np.savetxt("ref_type", cp2k_output['atom_types']) print("atom cell") print(cp2k_output['cells']) -np.savetxt("ref_cell", cp2k_output['cells'][0]) print("atom coord") print(cp2k_output['coords']) -np.savetxt("ref_coord", cp2k_output['coords'][0]) print("energyies") print(cp2k_output['energies']) print("forces") print(cp2k_output['forces']) -np.savetxt("ref_force", cp2k_output['forces'][0]) print("virials") print(cp2k_output['virials']) -np.savetxt("ref_virial", cp2k_output['virials'][0]) # no virial -#cp2k_output.to_deepmd_raw('dpmd_raw') -#cp2k_output.to_deepmd_npy('dpmd_npy') + +cp2k_output.to_deepmd_raw('dpmd_raw') +cp2k_output.to_deepmd_npy('dpmd_npy') + +# second case: with force and no! virial information +# double header information is contained, to test robustness of this parser +print("\n") +print("\n") +print("second case") +print("---------------------------------------------------------------") + +cp2k_output = dpdata.LabeledSystem('cp2k_output_2', fmt = 'cp2k/output') +print("atom name") +print(cp2k_output['atom_names']) +print("atom number") +print(cp2k_output['atom_numbs']) +print("atom type") +print(cp2k_output['atom_types']) +#np.savetxt("ref_type", cp2k_output['atom_types']) +print("atom cell") +print(cp2k_output['cells']) +#np.savetxt("ref_cell", cp2k_output['cells'][0]) +print("atom coord") +print(cp2k_output['coords']) +#np.savetxt("ref_coord", cp2k_output['coords'][0]) +print("energyies") +print(cp2k_output['energies']) +print("forces") +print(cp2k_output['forces']) +