diff --git a/aiida_cp2k/utils/parser.py b/aiida_cp2k/utils/parser.py index db634309..39b3caf8 100644 --- a/aiida_cp2k/utils/parser.py +++ b/aiida_cp2k/utils/parser.py @@ -42,6 +42,9 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too bohr2ang = 0.529177208590000 for i_line, line in enumerate(lines): + if line.startswith(' CP2K| version string:'): + cp2k_version = float(line.split()[5]) + result_dict['cp2k_version'] = cp2k_version if line.startswith(' ENERGY| '): energy = float(line.split()[8]) result_dict['energy'] = energy @@ -58,7 +61,7 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too if "ABORT" in line: result_dict["aborted"] = True if "KPOINTS| Band Structure Calculation" in line: - kpoints, labels, bands = _parse_bands(lines, i_line) + kpoints, labels, bands = _parse_bands(lines, i_line, cp2k_version) result_dict["kpoint_data"] = { "kpoints": kpoints, "labels": labels, @@ -282,8 +285,34 @@ def parse_cp2k_output_advanced(fstring): # pylint: disable=too-many-locals, too return result_dict -def _parse_bands(lines, n_start): - """Parse band structure from cp2k output""" +def _parse_kpoint_cp2k_lower_81(lines, line_n): + """Parse one k-point in the output of CP2K <8.1""" + + splitted = lines[line_n].split() + spin = int(splitted[3]) + kpoint = tuple(float(p) for p in splitted[-3:]) + nlines = int(math.ceil(int(lines[line_n + 1]) / 4)) + bands = [float(v) for v in " ".join(lines[line_n + 2:line_n + 2 + nlines]).split()] + return spin, kpoint, bands + + +def _parse_bands_cp2k_greater_81(lines, line_n): + """Parse one k-point in the output of CP2K >=8.1""" + + splitted = lines[line_n].split() + spin = int(splitted[4][:-1]) + kpoint = tuple(float(p) for p in splitted[-4:-1]) + bands = [] + for line in lines[line_n + 2:]: + try: + bands.append(float(line.split()[1])) + except ValueError: + break + return spin, kpoint, bands + + +def _parse_bands(lines, n_start, cp2k_version): + """Parse band structure from the CP2K output.""" import numpy as np @@ -292,31 +321,35 @@ def _parse_bands(lines, n_start): bands_s1 = [] bands_s2 = [] known_kpoints = {} - pattern = re.compile(".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL) + + if cp2k_version < 8.1: + parse_one_kpoint = _parse_kpoint_cp2k_lower_81 + pattern = re.compile(".*?Nr.*?Spin.*?K-Point.*?", re.DOTALL) + unspecified = ["not", "specified"] + else: + parse_one_kpoint = _parse_bands_cp2k_greater_81 + pattern = re.compile(".*?Point.*?Spin.*?", re.DOTALL) + unspecified = ["not", "specifi"] selected_lines = lines[n_start:] - for current_line, line in enumerate(selected_lines): - splitted = line.split() - if "KPOINTS| Special K-Point" in line: + for line_n, line in enumerate(selected_lines): + if "KPOINTS| Special" in line: + splitted = line.split() kpoint = tuple(float(p) for p in splitted[-3:]) - if " ".join(splitted[-5:-3]) != "not specified": + if splitted[-5:-3] != unspecified: label = splitted[-4] known_kpoints[kpoint] = label + elif pattern.match(line): - spin = int(splitted[3]) - kpoint = tuple(float(p) for p in splitted[-3:]) - kpoint_n_lines = int(math.ceil(int(selected_lines[current_line + 1]) / 4)) - band = [ - float(v) for v in " ".join(selected_lines[current_line + 2:current_line + 2 + kpoint_n_lines]).split() - ] + spin, kpoint, bands = parse_one_kpoint(selected_lines, line_n) if spin == 1: if kpoint in known_kpoints: labels.append((len(kpoints), known_kpoints[kpoint])) kpoints.append(kpoint) - bands_s1.append(band) + bands_s1.append(bands) elif spin == 2: - bands_s2.append(band) + bands_s2.append(bands) if bands_s2: bands = [bands_s1, bands_s2] diff --git a/test/outputs/BANDS_output_v5.1.out b/test/outputs/BANDS_output_v5.1.out new file mode 100644 index 00000000..fd5f6068 --- /dev/null +++ b/test/outputs/BANDS_output_v5.1.out @@ -0,0 +1,1174 @@ + 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| 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 2021-02-23 22:50:29.972 + ***** ** *** *** ** PROGRAM STARTED ON f199 + ** **** ****** PROGRAM STARTED BY yakutovi + ***** ** ** ** ** PROGRAM PROCESS ID 5138 + **** ** ******* ** PROGRAM STARTED IN /scratch/yakutovi/aiida_run/09/23/e3a + 0-3b34-480c-bdfd-a3070e5a60d9 + + CP2K| version string: CP2K version 5.1 + CP2K| source code revision number: svn:18091 + CP2K| cp2kflags: libint fftw3 pexsi parallel mpi3 scalapack libderiv_max_am1=5 + CP2K| libint_max_am=6 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Thu Jul 5 11:15:01 CEST 2018 + CP2K| Program compiled on f016 + CP2K| Program compiled for linux-rhel7-x86_E5v4_Mellanox-intel + CP2K| Data directory path /work/lsmo/aiida-lsmo-codes/data/cp2k/data + CP2K| Input file name aiida.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 aiida.coords.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name aiida + 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 T + GLOBAL| Global print level MEDIUM + GLOBAL| Total number of message passing processes 1 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name : Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 131625560 131625560 131625560 131625560 + MEMORY| MemFree 111623680 111623680 111623680 111623680 + MEMORY| Buffers 4804 4804 4804 4804 + MEMORY| Cached 3236684 3236684 3236684 3236684 + MEMORY| Slab 2379312 2379312 2379312 2379312 + MEMORY| SReclaimable 319440 319440 319440 319440 + MEMORY| MemLikelyFree 115184608 115184608 115184608 115184608 + + + *** 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]: 39.168 + CELL_TOP| Vector a [angstrom 0.000 2.695 2.695 |a| = 3.812 + CELL_TOP| Vector b [angstrom 2.695 0.000 2.695 |b| = 3.812 + CELL_TOP| Vector c [angstrom 2.695 2.695 0.000 |c| = 3.812 + CELL_TOP| Angle (b,c), alpha [degree]: 60.000 + CELL_TOP| Angle (a,c), beta [degree]: 60.000 + CELL_TOP| Angle (a,b), gamma [degree]: 60.000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 39.168 + CELL| Vector a [angstrom]: 0.000 2.695 2.695 |a| = 3.812 + CELL| Vector b [angstrom]: 2.695 0.000 2.695 |b| = 3.812 + CELL| Vector c [angstrom]: 2.695 2.695 0.000 |c| = 3.812 + CELL| Angle (b,c), alpha [degree]: 60.000 + CELL| Angle (a,c), beta [degree]: 60.000 + CELL| Angle (a,b), gamma [degree]: 60.000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 39.168 + CELL_REF| Vector a [angstrom 0.000 2.695 2.695 |a| = 3.812 + CELL_REF| Vector b [angstrom 2.695 0.000 2.695 |b| = 3.812 + CELL_REF| Vector c [angstrom 2.695 2.695 0.000 |c| = 3.812 + CELL_REF| Angle (b,c), alpha [degree]: 60.000 + CELL_REF| Angle (a,c), beta [degree]: 60.000 + CELL_REF| Angle (a,b), gamma [degree]: 60.000 + CELL_REF| Numerically orthorhombic: NO + + *** WARNING in cryssym.F:163 :: Symmetry library SPGLIB not available *** + + + ******************************************************************************* + Kpoints + ******************************************************************************* + BRILLOUIN| K-point scheme Monkhorst-Pack + BRILLOUIN| K-Point grid 5 5 5 + BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05 + BRILLOUIN| K-Point point group symmetrization OFF + BRILLOUIN| Wavefunction type COMPLEX + BRILLOUIN| Use full k-point grid + BRILLOUIN| List of Kpoints [2 Pi/Bohr] 125 + BRILLOUIN| Number Weight X Y Z + BRILLOUIN| 1 0.00800 -0.40000 -0.40000 -0.40000 + BRILLOUIN| 2 0.00800 -0.40000 -0.40000 -0.20000 + BRILLOUIN| 3 0.00800 -0.40000 -0.40000 0.00000 + BRILLOUIN| 4 0.00800 -0.40000 -0.40000 0.20000 + BRILLOUIN| 5 0.00800 -0.40000 -0.40000 0.40000 + BRILLOUIN| 6 0.00800 -0.40000 -0.20000 -0.40000 + BRILLOUIN| 7 0.00800 -0.40000 -0.20000 -0.20000 + BRILLOUIN| 8 0.00800 -0.40000 -0.20000 0.00000 + BRILLOUIN| 9 0.00800 -0.40000 -0.20000 0.20000 + BRILLOUIN| 10 0.00800 -0.40000 -0.20000 0.40000 + BRILLOUIN| 11 0.00800 -0.40000 0.00000 -0.40000 + BRILLOUIN| 12 0.00800 -0.40000 0.00000 -0.20000 + BRILLOUIN| 13 0.00800 -0.40000 0.00000 0.00000 + BRILLOUIN| 14 0.00800 -0.40000 0.00000 0.20000 + BRILLOUIN| 15 0.00800 -0.40000 0.00000 0.40000 + BRILLOUIN| 16 0.00800 -0.40000 0.20000 -0.40000 + BRILLOUIN| 17 0.00800 -0.40000 0.20000 -0.20000 + BRILLOUIN| 18 0.00800 -0.40000 0.20000 0.00000 + BRILLOUIN| 19 0.00800 -0.40000 0.20000 0.20000 + BRILLOUIN| 20 0.00800 -0.40000 0.20000 0.40000 + BRILLOUIN| 21 0.00800 -0.40000 0.40000 -0.40000 + BRILLOUIN| 22 0.00800 -0.40000 0.40000 -0.20000 + BRILLOUIN| 23 0.00800 -0.40000 0.40000 0.00000 + BRILLOUIN| 24 0.00800 -0.40000 0.40000 0.20000 + BRILLOUIN| 25 0.00800 -0.40000 0.40000 0.40000 + BRILLOUIN| 26 0.00800 -0.20000 -0.40000 -0.40000 + BRILLOUIN| 27 0.00800 -0.20000 -0.40000 -0.20000 + BRILLOUIN| 28 0.00800 -0.20000 -0.40000 0.00000 + BRILLOUIN| 29 0.00800 -0.20000 -0.40000 0.20000 + BRILLOUIN| 30 0.00800 -0.20000 -0.40000 0.40000 + BRILLOUIN| 31 0.00800 -0.20000 -0.20000 -0.40000 + BRILLOUIN| 32 0.00800 -0.20000 -0.20000 -0.20000 + BRILLOUIN| 33 0.00800 -0.20000 -0.20000 0.00000 + BRILLOUIN| 34 0.00800 -0.20000 -0.20000 0.20000 + BRILLOUIN| 35 0.00800 -0.20000 -0.20000 0.40000 + BRILLOUIN| 36 0.00800 -0.20000 0.00000 -0.40000 + BRILLOUIN| 37 0.00800 -0.20000 0.00000 -0.20000 + BRILLOUIN| 38 0.00800 -0.20000 0.00000 0.00000 + BRILLOUIN| 39 0.00800 -0.20000 0.00000 0.20000 + BRILLOUIN| 40 0.00800 -0.20000 0.00000 0.40000 + BRILLOUIN| 41 0.00800 -0.20000 0.20000 -0.40000 + BRILLOUIN| 42 0.00800 -0.20000 0.20000 -0.20000 + BRILLOUIN| 43 0.00800 -0.20000 0.20000 0.00000 + BRILLOUIN| 44 0.00800 -0.20000 0.20000 0.20000 + BRILLOUIN| 45 0.00800 -0.20000 0.20000 0.40000 + BRILLOUIN| 46 0.00800 -0.20000 0.40000 -0.40000 + BRILLOUIN| 47 0.00800 -0.20000 0.40000 -0.20000 + BRILLOUIN| 48 0.00800 -0.20000 0.40000 0.00000 + BRILLOUIN| 49 0.00800 -0.20000 0.40000 0.20000 + BRILLOUIN| 50 0.00800 -0.20000 0.40000 0.40000 + BRILLOUIN| 51 0.00800 0.00000 -0.40000 -0.40000 + BRILLOUIN| 52 0.00800 0.00000 -0.40000 -0.20000 + BRILLOUIN| 53 0.00800 0.00000 -0.40000 0.00000 + BRILLOUIN| 54 0.00800 0.00000 -0.40000 0.20000 + BRILLOUIN| 55 0.00800 0.00000 -0.40000 0.40000 + BRILLOUIN| 56 0.00800 0.00000 -0.20000 -0.40000 + BRILLOUIN| 57 0.00800 0.00000 -0.20000 -0.20000 + BRILLOUIN| 58 0.00800 0.00000 -0.20000 0.00000 + BRILLOUIN| 59 0.00800 0.00000 -0.20000 0.20000 + BRILLOUIN| 60 0.00800 0.00000 -0.20000 0.40000 + BRILLOUIN| 61 0.00800 0.00000 0.00000 -0.40000 + BRILLOUIN| 62 0.00800 0.00000 0.00000 -0.20000 + BRILLOUIN| 63 0.00800 0.00000 0.00000 0.00000 + BRILLOUIN| 64 0.00800 0.00000 0.00000 0.20000 + BRILLOUIN| 65 0.00800 0.00000 0.00000 0.40000 + BRILLOUIN| 66 0.00800 0.00000 0.20000 -0.40000 + BRILLOUIN| 67 0.00800 0.00000 0.20000 -0.20000 + BRILLOUIN| 68 0.00800 0.00000 0.20000 0.00000 + BRILLOUIN| 69 0.00800 0.00000 0.20000 0.20000 + BRILLOUIN| 70 0.00800 0.00000 0.20000 0.40000 + BRILLOUIN| 71 0.00800 0.00000 0.40000 -0.40000 + BRILLOUIN| 72 0.00800 0.00000 0.40000 -0.20000 + BRILLOUIN| 73 0.00800 0.00000 0.40000 0.00000 + BRILLOUIN| 74 0.00800 0.00000 0.40000 0.20000 + BRILLOUIN| 75 0.00800 0.00000 0.40000 0.40000 + BRILLOUIN| 76 0.00800 0.20000 -0.40000 -0.40000 + BRILLOUIN| 77 0.00800 0.20000 -0.40000 -0.20000 + BRILLOUIN| 78 0.00800 0.20000 -0.40000 0.00000 + BRILLOUIN| 79 0.00800 0.20000 -0.40000 0.20000 + BRILLOUIN| 80 0.00800 0.20000 -0.40000 0.40000 + BRILLOUIN| 81 0.00800 0.20000 -0.20000 -0.40000 + BRILLOUIN| 82 0.00800 0.20000 -0.20000 -0.20000 + BRILLOUIN| 83 0.00800 0.20000 -0.20000 0.00000 + BRILLOUIN| 84 0.00800 0.20000 -0.20000 0.20000 + BRILLOUIN| 85 0.00800 0.20000 -0.20000 0.40000 + BRILLOUIN| 86 0.00800 0.20000 0.00000 -0.40000 + BRILLOUIN| 87 0.00800 0.20000 0.00000 -0.20000 + BRILLOUIN| 88 0.00800 0.20000 0.00000 0.00000 + BRILLOUIN| 89 0.00800 0.20000 0.00000 0.20000 + BRILLOUIN| 90 0.00800 0.20000 0.00000 0.40000 + BRILLOUIN| 91 0.00800 0.20000 0.20000 -0.40000 + BRILLOUIN| 92 0.00800 0.20000 0.20000 -0.20000 + BRILLOUIN| 93 0.00800 0.20000 0.20000 0.00000 + BRILLOUIN| 94 0.00800 0.20000 0.20000 0.20000 + BRILLOUIN| 95 0.00800 0.20000 0.20000 0.40000 + BRILLOUIN| 96 0.00800 0.20000 0.40000 -0.40000 + BRILLOUIN| 97 0.00800 0.20000 0.40000 -0.20000 + BRILLOUIN| 98 0.00800 0.20000 0.40000 0.00000 + BRILLOUIN| 99 0.00800 0.20000 0.40000 0.20000 + BRILLOUIN| 100 0.00800 0.20000 0.40000 0.40000 + BRILLOUIN| 101 0.00800 0.40000 -0.40000 -0.40000 + BRILLOUIN| 102 0.00800 0.40000 -0.40000 -0.20000 + BRILLOUIN| 103 0.00800 0.40000 -0.40000 0.00000 + BRILLOUIN| 104 0.00800 0.40000 -0.40000 0.20000 + BRILLOUIN| 105 0.00800 0.40000 -0.40000 0.40000 + BRILLOUIN| 106 0.00800 0.40000 -0.20000 -0.40000 + BRILLOUIN| 107 0.00800 0.40000 -0.20000 -0.20000 + BRILLOUIN| 108 0.00800 0.40000 -0.20000 0.00000 + BRILLOUIN| 109 0.00800 0.40000 -0.20000 0.20000 + BRILLOUIN| 110 0.00800 0.40000 -0.20000 0.40000 + BRILLOUIN| 111 0.00800 0.40000 0.00000 -0.40000 + BRILLOUIN| 112 0.00800 0.40000 0.00000 -0.20000 + BRILLOUIN| 113 0.00800 0.40000 0.00000 0.00000 + BRILLOUIN| 114 0.00800 0.40000 0.00000 0.20000 + BRILLOUIN| 115 0.00800 0.40000 0.00000 0.40000 + BRILLOUIN| 116 0.00800 0.40000 0.20000 -0.40000 + BRILLOUIN| 117 0.00800 0.40000 0.20000 -0.20000 + BRILLOUIN| 118 0.00800 0.40000 0.20000 0.00000 + BRILLOUIN| 119 0.00800 0.40000 0.20000 0.20000 + BRILLOUIN| 120 0.00800 0.40000 0.20000 0.40000 + BRILLOUIN| 121 0.00800 0.40000 0.40000 -0.40000 + BRILLOUIN| 122 0.00800 0.40000 0.40000 -0.20000 + BRILLOUIN| 123 0.00800 0.40000 0.40000 0.00000 + BRILLOUIN| 124 0.00800 0.40000 0.40000 0.20000 + BRILLOUIN| 125 0.00800 0.40000 0.40000 0.40000 + ******************************************************************************* + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2017) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 300.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 300.0 + QS| 2) grid level 100.0 + QS| 3) grid level 33.3 + QS| 4) grid level 11.1 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 25.0 + QS| Consistent realspace mapping and integration + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Si Number of atoms: 2 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 4 + 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 1.256768 0.294045 + 0.506394 -0.015884 + 0.238884 -0.207657 + 0.087337 -0.036225 + + 1 2 3s 1.256768 -1.532347 + 0.506394 0.524539 + 0.238884 0.025013 + 0.087337 -0.052203 + + 1 3 3px 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3py 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3pz 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + + 1 4 4px 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4py 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4pz 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + + 1 5 4dx2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dxy 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dxz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dy2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dyz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dz2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + + GTH Potential information for GTH-LDA-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.582645 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.440000 -7.336103 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.422738 5.906928 -1.261894 + -1.261894 3.258196 + 1 0.484278 2.727013 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 1 + - Atoms: 2 + - Shell sets: 2 + - Shells: 10 + - Primitive Cartesian functions: 8 + - Cartesian basis functions: 28 + - Spherical basis functions: 26 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 0 + - Non-local part of the GTH pseudopotential: 2 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Si 14 0.000000 0.000000 2.695463 4.00 28.0855 + 2 1 Si 14 4.043194 4.043194 4.043194 4.00 28.0855 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-04 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + added MOs 1 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 300.0 + Electronic temperature [a.u.]: 9.50E-04 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Cutoff [a.u.] 300.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.1224E-02 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 2 + PW_GRID| Cutoff [a.u.] 100.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -16 16 Points: 33 + PW_GRID| Bounds 2 -16 16 Points: 33 + PW_GRID| Bounds 3 -16 16 Points: 33 + PW_GRID| Volume element (a.u.^3) 0.7355E-02 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 3 + PW_GRID| Cutoff [a.u.] 33.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -10 9 Points: 20 + PW_GRID| Volume element (a.u.^3) 0.3304E-01 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 4 + PW_GRID| Cutoff [a.u.] 11.1 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -5 5 Points: 11 + PW_GRID| Bounds 2 -5 5 Points: 11 + PW_GRID| Bounds 3 -5 5 Points: 11 + PW_GRID| Volume element (a.u.^3) 0.1986 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -30 29 Points: 60 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -16 16 Points: 33 + RS_GRID| Bounds 2 -16 16 Points: 33 + RS_GRID| Bounds 3 -16 16 Points: 33 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -10 9 Points: 20 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -5 5 Points: 11 + RS_GRID| Bounds 2 -5 5 Points: 11 + RS_GRID| Bounds 3 -5 5 Points: 11 + + DISTRIBUTION OF THE PARTICLES (ROWS) + Process row Number of particles Number of matrix rows + 0 2 -1 + Sum 2 -1 + + DISTRIBUTION OF THE PARTICLES (COLUMNS) + Process col Number of particles Number of matrix columns + 0 2 -1 + Sum 2 -1 + + DISTRIBUTION OF THE NEIGHBOR LISTS + Total number of particle pairs: 666 + Total number of matrix elements: 112554 + Average number of particle pairs: 666 + Maximum number of particle pairs: 666 + Average number of matrix element: 112554 + Maximum number of matrix elements: 112554 + + + DISTRIBUTION OF THE OVERLAP MATRIX + Number of non-zero blocks: 3 + Percentage non-zero blocks: 100.00 + Average number of blocks per CPU: 3 + Maximum number of blocks per CPU: 3 + Average number of matrix elements per CPU: 517 + Maximum number of matrix elements per CPU: 517 + + Number of electrons: 8 + Number of occupied orbitals: 4 + Number of molecular orbitals: 5 + + Number of orbital functions: 26 + Number of independent orbital functions: 26 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Si + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 4.00 + Total number of electrons 14.00 + Multiplicity not specified + S [ 2.00 2.00] 2.00 + P [ 6.00] 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.308795 -3.609425718213 + 2 0.734226E-01 -3.690784118858 + 3 0.432476E-03 -3.695137796844 + 4 0.430654E-04 -3.695137844713 + 5 0.164462E-04 -3.695137845241 + 6 0.100217E-04 -3.695137845298 + 7 0.456528E-08 -3.695137845331 + + Energy components [Hartree] Total Energy :: -3.695137845331 + Band Energy :: -0.958565271808 + Kinetic Energy :: 1.432751287805 + Potential Energy :: -5.127889133136 + Virial (-V/T) :: 3.579050444263 + Core Energy :: -5.735737985965 + XC Energy :: -0.998639451611 + Coulomb Energy :: 3.039239592245 + Total Pseudopotential Energy :: -7.211187515472 + Local Pseudopotential Energy :: -8.075895288471 + Nonlocal Pseudopotential Energy :: 0.864707773000 + Confinement :: 0.426982417020 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.363018 -9.878214 + + 1 1 2.000 -0.116265 -3.163729 + + + Total Electron Density at R=0: 0.000003 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 8 8.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.20E+00 1.2 1.03397993 -8.0358299820 -8.04E+00 + 2 Broy./Diag. 0.20E+00 1.8 0.00374620 -7.9593924245 7.64E-02 + 3 Broy./Diag. 0.20E+00 1.8 0.02987253 -7.8466466050 1.13E-01 + 4 Broy./Diag. 0.20E+00 1.8 0.00133775 -7.8931262077 -4.65E-02 + 5 Broy./Diag. 0.20E+00 1.8 0.00516741 -7.9220091907 -2.89E-02 + 6 Broy./Diag. 0.20E+00 1.8 0.00107830 -7.9333545696 -1.13E-02 + 7 Broy./Diag. 0.20E+00 1.9 0.00102200 -7.9422067087 -8.85E-03 + 8 Broy./Diag. 0.20E+00 1.8 0.00000832 -7.9431998341 -9.93E-04 + + *** SCF run converged in 8 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999986 -0.0000000014 + Total charge density on r-space grids: -0.0000000014 + Total charge density g-space grids: -0.0000000014 + + Overlap energy of the core charge distribution: 0.00000000001957 + Self energy of the core charge distribution: -20.51598485628205 + Core Hamiltonian energy: 4.33228579912310 + Hartree energy: 10.67224763905417 + Exchange-correlation energy: -2.43174841242571 + Electronic entropic energy: -0.00000000360053 + Fermi energy: 0.20440138772563 + + Total energy: -7.94319983408946 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Si 1 4.000000 0.000000 + 2 Si 1 4.000000 -0.000000 + # Total charge 8.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 Si 1 4.000 4.000 -0.000 + 2 Si 1 4.000 4.000 -0.000 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + *** WARNING in qs_scf_post_gpw.F:437 :: Print MO Cubes not implemented *** + *** for k-point calculations!! *** + + + *** WARNING in qs_scf_post_gpw.F:529 :: Localization and MO related *** + *** output not implemented for k-point calculations! *** + + + KPOINTS| Band Structure Calculation + KPOINTS| Number of K-Point Sets 6 + KPOINTS| Number of K-Points in Set 1 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 GAMMA 0.0000 0.0000 0.0000 + KPOINTS| Special K-Point 2 X 0.5000 0.0000 0.5000 + Nr. 1 Spin 1 K-Point 0.00000000 0.00000000 0.00000000 + 5 + -6.84282475 5.23143741 5.23143741 5.23143741 + 7.89232311 + Nr. 2 Spin 1 K-Point 0.05000000 0.00000000 0.05000000 + 5 + -6.79862067 4.95171621 5.05708830 5.05708830 + 7.78813434 + Nr. 3 Spin 1 K-Point 0.10000000 0.00000000 0.10000000 + 5 + -6.66604974 4.28996918 4.65700971 4.65700971 + 7.51630467 + Nr. 4 Spin 1 K-Point 0.15000000 0.00000000 0.15000000 + 5 + -6.44573547 3.46991192 4.19264741 4.19264741 + 7.16148612 + Nr. 5 Spin 1 K-Point 0.20000000 0.00000000 0.20000000 + 5 + -6.13900119 2.59062940 3.74192267 3.74192267 + 6.79553348 + Nr. 6 Spin 1 K-Point 0.25000000 0.00000000 0.25000000 + 5 + -5.74779237 1.68935178 3.33787044 3.33787044 + 6.46373202 + Nr. 7 Spin 1 K-Point 0.30000000 0.00000000 0.30000000 + 5 + -5.27475814 0.78323827 2.99603801 2.99603801 + 6.19401087 + Nr. 8 Spin 1 K-Point 0.35000000 0.00000000 0.35000000 + 5 + -4.72339082 -0.11552326 2.72461601 2.72461601 + 6.00504311 + Nr. 9 Spin 1 K-Point 0.40000000 0.00000000 0.40000000 + 5 + -4.09819831 -0.99521101 2.52822454 2.52822454 + 5.91057028 + Nr. 10 Spin 1 K-Point 0.45000000 0.00000000 0.45000000 + 5 + -3.40490007 -1.84400911 2.40949095 2.40949095 + 5.92176082 + Nr. 11 Spin 1 K-Point 0.50000000 0.00000000 0.50000000 + 5 + -2.65061929 -2.65061912 2.36977310 2.36977310 + 6.04867268 + KPOINTS| Time for K-Point Line 0.030 + KPOINTS| Number of K-Points in Set 2 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 X 0.5000 0.0000 0.5000 + KPOINTS| Special K-Point 2 U 0.6250 0.2500 0.6250 + Nr. 1 Spin 1 K-Point 0.50000000 0.00000000 0.50000000 + 5 + -2.65061929 -2.65061912 2.36977310 2.36977310 + 6.04867268 + Nr. 2 Spin 1 K-Point 0.51250000 0.02500000 0.51250000 + 5 + -2.65288747 -2.64464923 2.33222553 2.37418983 + 6.05373169 + Nr. 3 Spin 1 K-Point 0.52500000 0.05000000 0.52500000 + 5 + -2.65995702 -2.62674077 2.22688298 2.38742611 + 6.06890408 + Nr. 4 Spin 1 K-Point 0.53750000 0.07500000 0.53750000 + 5 + -2.67261877 -2.59689845 2.07144428 2.40943990 + 6.09418043 + Nr. 5 Spin 1 K-Point 0.55000000 0.10000000 0.55000000 + 5 + -2.69217492 -2.55513033 1.88615403 2.44016031 + 6.12953431 + Nr. 6 Spin 1 K-Point 0.56250000 0.12500000 0.56250000 + 5 + -2.72039700 -2.50144846 1.68879950 2.47948624 + 6.17491230 + Nr. 7 Spin 1 K-Point 0.57500000 0.15000000 0.57500000 + 5 + -2.75943294 -2.43586923 1.49341516 2.52728452 + 6.23022313 + Nr. 8 Spin 1 K-Point 0.58750000 0.17500000 0.58750000 + 5 + -2.81163536 -2.35841372 1.31071202 2.58338748 + 6.29532858 + Nr. 9 Spin 1 K-Point 0.60000000 0.20000000 0.60000000 + 5 + -2.87929472 -2.26910794 1.14877434 2.64758989 + 6.37003559 + Nr. 10 Spin 1 K-Point 0.61250000 0.22500000 0.61250000 + 5 + -2.96429346 -2.16798305 1.01352019 2.71964530 + 6.45408877 + Nr. 11 Spin 1 K-Point 0.62500000 0.25000000 0.62500000 + 5 + -3.06774762 -2.05507561 0.90891264 2.79926170 + 6.54716157 + KPOINTS| Time for K-Point Line 0.029 + KPOINTS| Number of K-Points in Set 3 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 K 0.3750 0.3750 0.7500 + KPOINTS| Special K-Point 2 GAMMA 0.0000 0.0000 0.0000 + Nr. 1 Spin 1 K-Point 0.37500000 0.37500000 0.75000000 + 5 + -3.06774762 -2.05507561 0.90891264 2.79926170 + 6.54716157 + Nr. 2 Spin 1 K-Point 0.33750000 0.33750000 0.67500000 + 5 + -3.48432378 -1.64611244 0.79217898 3.07976387 + 6.87588919 + Nr. 3 Spin 1 K-Point 0.30000000 0.30000000 0.60000000 + 5 + -4.01514218 -1.13303816 0.94642110 3.41226086 + 7.26375370 + Nr. 4 Spin 1 K-Point 0.26250000 0.26250000 0.52500000 + 5 + -4.58557127 -0.51808372 1.30844185 3.77796884 + 7.67699632 + Nr. 5 Spin 1 K-Point 0.22500000 0.22500000 0.45000000 + 5 + -5.13761504 0.19544208 1.82099945 4.15078971 + 8.05487032 + Nr. 6 Spin 1 K-Point 0.18750000 0.18750000 0.37500000 + 5 + -5.63597036 1.00253781 2.44102680 4.49850804 + 8.31399743 + Nr. 7 Spin 1 K-Point 0.15000000 0.15000000 0.30000000 + 5 + -6.06031469 1.89520303 3.13024434 4.78927716 + 8.40473900 + Nr. 8 Spin 1 K-Point 0.11250000 0.11250000 0.22500000 + 5 + -6.39881583 2.85845569 3.84325298 5.00295104 + 8.35917162 + Nr. 9 Spin 1 K-Point 0.07500000 0.07500000 0.15000000 + 5 + -6.64445343 3.85630458 4.51265628 5.13862578 + 8.09982440 + Nr. 10 Spin 1 K-Point 0.03750000 0.03750000 0.07500000 + 5 + -6.79312384 4.77610346 5.02803138 5.20978037 + 7.94420089 + Nr. 11 Spin 1 K-Point 0.00000000 0.00000000 0.00000000 + 5 + -6.84282475 5.23143741 5.23143741 5.23143741 + 7.89232311 + KPOINTS| Time for K-Point Line 0.029 + KPOINTS| Number of K-Points in Set 4 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 GAMMA 0.0000 0.0000 0.0000 + KPOINTS| Special K-Point 2 L 0.5000 0.5000 0.5000 + Nr. 1 Spin 1 K-Point 0.00000000 0.00000000 0.00000000 + 5 + -6.84282475 5.23143741 5.23143741 5.23143741 + 7.89232311 + Nr. 2 Spin 1 K-Point 0.05000000 0.05000000 0.05000000 + 5 + -6.80969112 4.87475409 5.17670344 5.17670344 + 7.95595797 + Nr. 3 Spin 1 K-Point 0.10000000 0.10000000 0.10000000 + 5 + -6.71050309 4.08405239 5.03459544 5.03459544 + 7.91575659 + Nr. 4 Spin 1 K-Point 0.15000000 0.15000000 0.15000000 + 5 + -6.54627085 3.15657537 4.84866497 4.84866497 + 7.75736316 + Nr. 5 Spin 1 K-Point 0.20000000 0.20000000 0.20000000 + 5 + -6.31919200 2.20637704 4.65464025 4.65464025 + 7.56042379 + Nr. 6 Spin 1 K-Point 0.25000000 0.25000000 0.25000000 + 5 + -6.03322752 1.27981711 4.47421722 4.47421722 + 7.36456342 + Nr. 7 Spin 1 K-Point 0.30000000 0.30000000 0.30000000 + 5 + -5.69560180 0.40358148 4.31914840 4.31914840 + 7.18975927 + Nr. 8 Spin 1 K-Point 0.35000000 0.35000000 0.35000000 + 5 + -5.32043723 -0.39785809 4.19544329 4.19544329 + 7.04682665 + Nr. 9 Spin 1 K-Point 0.40000000 0.40000000 0.40000000 + 5 + -4.93789850 -1.08833280 4.10598341 4.10598341 + 6.94173319 + Nr. 10 Spin 1 K-Point 0.45000000 0.45000000 0.45000000 + 5 + -4.61567621 -1.59659229 4.05201429 4.05201429 + 6.87766959 + Nr. 11 Spin 1 K-Point 0.50000000 0.50000000 0.50000000 + 5 + -4.47927912 -1.79520565 4.03398968 4.03398968 + 6.85616540 + KPOINTS| Time for K-Point Line 0.029 + KPOINTS| Number of K-Points in Set 5 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 L 0.5000 0.5000 0.5000 + KPOINTS| Special K-Point 2 W 0.5000 0.2500 0.7500 + Nr. 1 Spin 1 K-Point 0.50000000 0.50000000 0.50000000 + 5 + -4.47927912 -1.79520565 4.03398968 4.03398968 + 6.85616540 + Nr. 2 Spin 1 K-Point 0.50000000 0.47500000 0.52500000 + 5 + -4.45730559 -1.78355154 3.83679327 3.99260122 + 7.03706645 + Nr. 3 Spin 1 K-Point 0.50000000 0.45000000 0.55000000 + 5 + -4.39148019 -1.75033199 3.37209673 3.86902925 + 7.42614000 + Nr. 4 Spin 1 K-Point 0.50000000 0.42500000 0.57500000 + 5 + -4.28216126 -1.70129699 2.81503330 3.66666107 + 7.81122977 + Nr. 5 Spin 1 K-Point 0.50000000 0.40000000 0.60000000 + 5 + -4.13012494 -1.64788425 2.26167431 3.39468343 + 8.13543029 + Nr. 6 Spin 1 K-Point 0.50000000 0.37500000 0.62500000 + 5 + -3.93673112 -1.61007336 1.76798528 3.06900011 + 8.43384423 + Nr. 7 Spin 1 K-Point 0.50000000 0.35000000 0.65000000 + 5 + -3.70413881 -1.61852084 1.38080361 2.70993486 + 8.65677934 + Nr. 8 Spin 1 K-Point 0.50000000 0.32500000 0.67500000 + 5 + -3.43568054 -1.70832470 1.14281380 2.33893096 + 8.84431862 + Nr. 9 Spin 1 K-Point 0.50000000 0.30000000 0.70000000 + 5 + -3.13655195 -1.89704748 1.07480499 1.97672038 + 9.10153604 + Nr. 10 Spin 1 K-Point 0.50000000 0.27500000 0.72500000 + 5 + -2.81506507 -2.16792202 1.16053366 1.64370554 + 9.41507425 + Nr. 11 Spin 1 K-Point 0.50000000 0.25000000 0.75000000 + 5 + -2.48482393 -2.48482358 1.36228199 1.36228213 + 9.73071168 + KPOINTS| Time for K-Point Line 0.029 + KPOINTS| Number of K-Points in Set 6 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special K-Point 1 W 0.5000 0.2500 0.7500 + KPOINTS| Special K-Point 2 X 0.5000 0.0000 0.5000 + Nr. 1 Spin 1 K-Point 0.50000000 0.25000000 0.75000000 + 5 + -2.48482393 -2.48482358 1.36228199 1.36228213 + 9.73071168 + Nr. 2 Spin 1 K-Point 0.50000000 0.22500000 0.72500000 + 5 + -2.48929407 -2.48929372 1.38211694 1.38211706 + 9.39555898 + Nr. 3 Spin 1 K-Point 0.50000000 0.20000000 0.70000000 + 5 + -2.50213161 -2.50213125 1.44048912 1.44048917 + 8.86049989 + Nr. 4 Spin 1 K-Point 0.50000000 0.17500000 0.67500000 + 5 + -2.52173976 -2.52173942 1.53403678 1.53403683 + 8.32406954 + Nr. 5 Spin 1 K-Point 0.50000000 0.15000000 0.65000000 + 5 + -2.54581225 -2.54581192 1.65721166 1.65721184 + 7.81487884 + Nr. 6 Spin 1 K-Point 0.50000000 0.12500000 0.62500000 + 5 + -2.57172211 -2.57172181 1.80216818 1.80216847 + 7.34477709 + Nr. 7 Spin 1 K-Point 0.50000000 0.10000000 0.60000000 + 5 + -2.59687293 -2.59687267 1.95834978 1.95835012 + 6.92444701 + Nr. 8 Spin 1 K-Point 0.50000000 0.07500000 0.57500000 + 5 + -2.61895328 -2.61895305 2.11179675 2.11179707 + 6.56697394 + Nr. 9 Spin 1 K-Point 0.50000000 0.05000000 0.55000000 + 5 + -2.63608904 -2.63608883 2.24469435 2.24469455 + 6.28916794 + Nr. 10 Spin 1 K-Point 0.50000000 0.02500000 0.52500000 + 5 + -2.64691821 -2.64691803 2.33665328 2.33665334 + 6.11060378 + Nr. 11 Spin 1 K-Point 0.50000000 0.00000000 0.50000000 + 5 + -2.65061929 -2.65061912 2.36977310 2.36977310 + 6.04867268 + KPOINTS| Time for K-Point Line 0.029 + + ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -7.944253454494698 + + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 Si -0.00000000 -0.00000000 -0.00000000 + 2 1 Si 0.00000000 0.00000000 0.00000000 + SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000000 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 0.000000E+00 0.0% 0.0% 0.0% + flops max/rank 0.000000E+00 0.0% 0.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 0 0.0% 0.0% 0.0% + number of processed stacks 0 0.0% 0.0% 0.0% + average stack size 0.0 0.0 0.0 + marketing flops 0.000000E+00 + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 229 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 0 cutoff [a.u.] 300.00 + count for grid 2: 1254 cutoff [a.u.] 100.00 + count for grid 3: 1552 cutoff [a.u.] 33.33 + count for grid 4: 1754 cutoff [a.u.] 11.11 + total gridlevel count : 4560 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4545 + MP_Bcast 39093 7. + MP_Allreduce 7426 17. + MP_Sync 4 + MP_Alltoall 91550 3605. + MP_Wait 32570 + MP_ISend 45598 778. + MP_IRecv 45598 778. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 5.1, the CP2K developers group (2017). + 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 + + + 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. + http://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. + 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 + + + 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 + + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + http://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. + http://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 0.051 0.051 16.999 16.999 + qs_forces 1 2.0 0.000 0.000 16.549 16.549 + qs_energies 1 3.0 0.003 0.003 15.514 15.514 + scf_env_do_scf 1 4.0 0.000 0.000 14.641 14.641 + scf_env_do_scf_inner_loop 8 5.0 0.002 0.002 14.641 14.641 + rebuild_ks_matrix 9 6.7 0.000 0.000 6.669 6.669 + qs_ks_build_kohn_sham_matrix 9 7.7 0.004 0.004 6.669 6.669 + qs_ks_update_qs_env 8 6.0 0.000 0.000 5.854 5.854 + sum_up_and_integrate 9 8.7 0.009 0.009 5.274 5.274 + integrate_v_rspace 9 9.7 5.077 5.077 5.265 5.265 + qs_rho_update_rho 9 6.0 0.000 0.000 5.105 5.105 + calculate_rho_elec 9 7.0 4.905 4.905 5.105 5.105 + do_general_diag_kp 14 5.7 0.024 0.024 3.622 3.622 + qs_scf_new_mos_kp 8 6.0 0.000 0.000 3.453 3.453 + qs_vxc_create 9 8.7 0.000 0.000 1.250 1.250 + xc_vxc_pw_create 9 9.7 0.021 0.021 1.249 1.249 + rskp_transform 2132 7.8 1.103 1.103 1.103 1.103 + pw_transfer 179 10.2 0.006 0.006 0.928 0.928 + xc_rho_set_and_dset_create 9 10.7 0.007 0.007 0.914 0.914 + fft_wrap_pw1pw2 161 11.3 0.001 0.001 0.911 0.911 + kpoint_density_transform 9 7.7 0.008 0.008 0.887 0.887 + fft_wrap_pw1pw2_300 107 12.3 0.046 0.046 0.875 0.875 + qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.830 0.830 + fft3d_s 162 13.2 0.698 0.698 0.703 0.703 + xc_functional_eval 9 11.7 0.000 0.000 0.659 0.659 + pbe_lda_eval 9 12.7 0.659 0.659 0.659 0.659 + copy_dbcsr_to_fm 4540 7.8 0.038 0.038 0.633 0.633 + transform_dmat 1125 8.7 0.620 0.620 0.620 0.620 + cp_cfm_geeig 1066 7.8 0.006 0.006 0.611 0.611 + cp_cfm_heevd 1066 8.8 0.547 0.547 0.547 0.547 + dbcsr_complete_redistribute 6790 9.1 0.184 0.184 0.440 0.440 + dbcsr_desymmetrize_deep 8804 8.3 0.112 0.112 0.372 0.372 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 3 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-02-23 22:50:47.453 + ***** ** *** *** ** PROGRAM RAN ON f199 + ** **** ****** PROGRAM RAN BY yakutovi + ***** ** ** ** ** PROGRAM PROCESS ID 5138 + **** ** ******* ** PROGRAM STOPPED IN /scratch/yakutovi/aiida_run/09/23/e3a + 0-3b34-480c-bdfd-a3070e5a60d9 diff --git a/test/outputs/BANDS_output_v8.1.out b/test/outputs/BANDS_output_v8.1.out new file mode 100644 index 00000000..2064dc40 --- /dev/null +++ b/test/outputs/BANDS_output_v8.1.out @@ -0,0 +1,1404 @@ + DBCSR| CPU Multiplication driver SMM + DBCSR| Multrec recursion limit 512 + DBCSR| Multiplication stack size 30000 + DBCSR| Maximum elements for images UNLIMITED + DBCSR| Multiplicative factor virtual images 1 + DBCSR| Use multiplication densification F + DBCSR| Multiplication size stacks 3 + DBCSR| Use memory pool for CPU allocation F + DBCSR| Number of 3D layers SINGLE + DBCSR| Use MPI memory allocation F + DBCSR| Use RMA algorithm F + DBCSR| Use Communication thread T + DBCSR| Communication thread load 87 + DBCSR| MPI: My node id 0 + DBCSR| MPI: Number of nodes 1 + DBCSR| OMP: Current number of threads 1 + DBCSR| OMP: Max number of threads 1 + DBCSR| ACC: Number of devices/node 1 + DBCSR| ACC: Number of priority stack-buffers 40 + DBCSR| ACC: Number of posterior stack-buffers 80 + DBCSR| ACC: Number of priority streams 4 + DBCSR| ACC: Number of posterior streams 4 + DBCSR| ACC: Avoid driver after busy F + DBCSR| ACC: Process inhomogeneous stacks T + DBCSR| ACC: Min. flop for processing 0 + DBCSR| ACC: Min. flop for sorting 4000 + DBCSR| ACC: Number of binning bins 4096 + DBCSR| ACC: Size of binning bins 16 + DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 + + + **** **** ****** ** PROGRAM STARTED AT 2021-02-23 22:57:53.427 + ***** ** *** *** ** PROGRAM STARTED ON nid03059 + ** **** ****** PROGRAM STARTED BY yaa + ***** ** ** ** ** PROGRAM PROCESS ID 3251 + **** ** ******* ** PROGRAM STARTED IN /scratch/snx3000/yaa/aiida/51/f4/ad91 + -b318-4548-8b0e-ebc8cc044fb3 + + CP2K| version string: CP2K version 8.1 + CP2K| source code revision number: git:0b61f2f + CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack acc smm_dn + CP2K| n smm dbcsr_acc max_contr=4 + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Tue Jan 19 17:52:20 CET 2021 + CP2K| Program compiled on daint101 + CP2K| Program compiled for CP2K-8.1-CrayGNU-cuda + CP2K| Data directory path /apps/daint/UES/jenkins/7.0.UP02/gpu/easybuild/sof + CP2K| Input file name aiida.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 aiida.coords.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name aiida + 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 T + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 1 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2690 v3 @ 2.60GHz + GLOBAL| CPUID 1002 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 65842332 65842332 65842332 65842332 + MEMORY| MemFree 61692056 61692056 61692056 61692056 + MEMORY| Buffers 11264 11264 11264 11264 + MEMORY| Cached 1972500 1972500 1972500 1972500 + MEMORY| Slab 203316 203316 203316 203316 + MEMORY| SReclaimable 44324 44324 44324 44324 + MEMORY| MemLikelyFree 63720144 63720144 63720144 63720144 + + + *** 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]: 39.167875 + CELL_TOP| Vector a [angstrom 0.000 2.695 2.695 |a| = 3.811960 + CELL_TOP| Vector b [angstrom 2.695 0.000 2.695 |b| = 3.811960 + CELL_TOP| Vector c [angstrom 2.695 2.695 0.000 |c| = 3.811960 + CELL_TOP| Angle (b,c), alpha [degree]: 60.000000 + CELL_TOP| Angle (a,c), beta [degree]: 60.000000 + CELL_TOP| Angle (a,b), gamma [degree]: 60.000000 + CELL_TOP| Numerically orthorhombic: NO + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 39.167875 + CELL| Vector a [angstrom]: 0.000 2.695 2.695 |a| = 3.811960 + CELL| Vector b [angstrom]: 2.695 0.000 2.695 |b| = 3.811960 + CELL| Vector c [angstrom]: 2.695 2.695 0.000 |c| = 3.811960 + CELL| Angle (b,c), alpha [degree]: 60.000000 + CELL| Angle (a,c), beta [degree]: 60.000000 + CELL| Angle (a,b), gamma [degree]: 60.000000 + CELL| Numerically orthorhombic: NO + + CELL_REF| Volume [angstrom^3]: 39.167875 + CELL_REF| Vector a [angstrom 0.000 2.695 2.695 |a| = 3.811960 + CELL_REF| Vector b [angstrom 2.695 0.000 2.695 |b| = 3.811960 + CELL_REF| Vector c [angstrom 2.695 2.695 0.000 |c| = 3.811960 + CELL_REF| Angle (b,c), alpha [degree]: 60.000000 + CELL_REF| Angle (a,c), beta [degree]: 60.000000 + CELL_REF| Angle (a,b), gamma [degree]: 60.000000 + CELL_REF| Numerically orthorhombic: NO + + *** WARNING in cryssym.F:165 :: Symmetry library SPGLIB not available *** + + + ******************************************************************************* + Kpoints + ******************************************************************************* + BRILLOUIN| K-point scheme Monkhorst-Pack + BRILLOUIN| K-Point grid 5 5 5 + BRILLOUIN| Accuracy in Symmetry determination 0.100000E-05 + BRILLOUIN| K-Point point group symmetrization OFF + BRILLOUIN| Wavefunction type COMPLEX + BRILLOUIN| Use full k-point grid + BRILLOUIN| List of Kpoints [2 Pi/Bohr] 125 + BRILLOUIN| Number Weight X Y Z + BRILLOUIN| 1 0.00800 -0.40000 -0.40000 -0.40000 + BRILLOUIN| 2 0.00800 -0.40000 -0.40000 -0.20000 + BRILLOUIN| 3 0.00800 -0.40000 -0.40000 0.00000 + BRILLOUIN| 4 0.00800 -0.40000 -0.40000 0.20000 + BRILLOUIN| 5 0.00800 -0.40000 -0.40000 0.40000 + BRILLOUIN| 6 0.00800 -0.40000 -0.20000 -0.40000 + BRILLOUIN| 7 0.00800 -0.40000 -0.20000 -0.20000 + BRILLOUIN| 8 0.00800 -0.40000 -0.20000 0.00000 + BRILLOUIN| 9 0.00800 -0.40000 -0.20000 0.20000 + BRILLOUIN| 10 0.00800 -0.40000 -0.20000 0.40000 + BRILLOUIN| 11 0.00800 -0.40000 0.00000 -0.40000 + BRILLOUIN| 12 0.00800 -0.40000 0.00000 -0.20000 + BRILLOUIN| 13 0.00800 -0.40000 0.00000 0.00000 + BRILLOUIN| 14 0.00800 -0.40000 0.00000 0.20000 + BRILLOUIN| 15 0.00800 -0.40000 0.00000 0.40000 + BRILLOUIN| 16 0.00800 -0.40000 0.20000 -0.40000 + BRILLOUIN| 17 0.00800 -0.40000 0.20000 -0.20000 + BRILLOUIN| 18 0.00800 -0.40000 0.20000 0.00000 + BRILLOUIN| 19 0.00800 -0.40000 0.20000 0.20000 + BRILLOUIN| 20 0.00800 -0.40000 0.20000 0.40000 + BRILLOUIN| 21 0.00800 -0.40000 0.40000 -0.40000 + BRILLOUIN| 22 0.00800 -0.40000 0.40000 -0.20000 + BRILLOUIN| 23 0.00800 -0.40000 0.40000 0.00000 + BRILLOUIN| 24 0.00800 -0.40000 0.40000 0.20000 + BRILLOUIN| 25 0.00800 -0.40000 0.40000 0.40000 + BRILLOUIN| 26 0.00800 -0.20000 -0.40000 -0.40000 + BRILLOUIN| 27 0.00800 -0.20000 -0.40000 -0.20000 + BRILLOUIN| 28 0.00800 -0.20000 -0.40000 0.00000 + BRILLOUIN| 29 0.00800 -0.20000 -0.40000 0.20000 + BRILLOUIN| 30 0.00800 -0.20000 -0.40000 0.40000 + BRILLOUIN| 31 0.00800 -0.20000 -0.20000 -0.40000 + BRILLOUIN| 32 0.00800 -0.20000 -0.20000 -0.20000 + BRILLOUIN| 33 0.00800 -0.20000 -0.20000 0.00000 + BRILLOUIN| 34 0.00800 -0.20000 -0.20000 0.20000 + BRILLOUIN| 35 0.00800 -0.20000 -0.20000 0.40000 + BRILLOUIN| 36 0.00800 -0.20000 0.00000 -0.40000 + BRILLOUIN| 37 0.00800 -0.20000 0.00000 -0.20000 + BRILLOUIN| 38 0.00800 -0.20000 0.00000 0.00000 + BRILLOUIN| 39 0.00800 -0.20000 0.00000 0.20000 + BRILLOUIN| 40 0.00800 -0.20000 0.00000 0.40000 + BRILLOUIN| 41 0.00800 -0.20000 0.20000 -0.40000 + BRILLOUIN| 42 0.00800 -0.20000 0.20000 -0.20000 + BRILLOUIN| 43 0.00800 -0.20000 0.20000 0.00000 + BRILLOUIN| 44 0.00800 -0.20000 0.20000 0.20000 + BRILLOUIN| 45 0.00800 -0.20000 0.20000 0.40000 + BRILLOUIN| 46 0.00800 -0.20000 0.40000 -0.40000 + BRILLOUIN| 47 0.00800 -0.20000 0.40000 -0.20000 + BRILLOUIN| 48 0.00800 -0.20000 0.40000 0.00000 + BRILLOUIN| 49 0.00800 -0.20000 0.40000 0.20000 + BRILLOUIN| 50 0.00800 -0.20000 0.40000 0.40000 + BRILLOUIN| 51 0.00800 0.00000 -0.40000 -0.40000 + BRILLOUIN| 52 0.00800 0.00000 -0.40000 -0.20000 + BRILLOUIN| 53 0.00800 0.00000 -0.40000 0.00000 + BRILLOUIN| 54 0.00800 0.00000 -0.40000 0.20000 + BRILLOUIN| 55 0.00800 0.00000 -0.40000 0.40000 + BRILLOUIN| 56 0.00800 0.00000 -0.20000 -0.40000 + BRILLOUIN| 57 0.00800 0.00000 -0.20000 -0.20000 + BRILLOUIN| 58 0.00800 0.00000 -0.20000 0.00000 + BRILLOUIN| 59 0.00800 0.00000 -0.20000 0.20000 + BRILLOUIN| 60 0.00800 0.00000 -0.20000 0.40000 + BRILLOUIN| 61 0.00800 0.00000 0.00000 -0.40000 + BRILLOUIN| 62 0.00800 0.00000 0.00000 -0.20000 + BRILLOUIN| 63 0.00800 0.00000 0.00000 0.00000 + BRILLOUIN| 64 0.00800 0.00000 0.00000 0.20000 + BRILLOUIN| 65 0.00800 0.00000 0.00000 0.40000 + BRILLOUIN| 66 0.00800 0.00000 0.20000 -0.40000 + BRILLOUIN| 67 0.00800 0.00000 0.20000 -0.20000 + BRILLOUIN| 68 0.00800 0.00000 0.20000 0.00000 + BRILLOUIN| 69 0.00800 0.00000 0.20000 0.20000 + BRILLOUIN| 70 0.00800 0.00000 0.20000 0.40000 + BRILLOUIN| 71 0.00800 0.00000 0.40000 -0.40000 + BRILLOUIN| 72 0.00800 0.00000 0.40000 -0.20000 + BRILLOUIN| 73 0.00800 0.00000 0.40000 0.00000 + BRILLOUIN| 74 0.00800 0.00000 0.40000 0.20000 + BRILLOUIN| 75 0.00800 0.00000 0.40000 0.40000 + BRILLOUIN| 76 0.00800 0.20000 -0.40000 -0.40000 + BRILLOUIN| 77 0.00800 0.20000 -0.40000 -0.20000 + BRILLOUIN| 78 0.00800 0.20000 -0.40000 0.00000 + BRILLOUIN| 79 0.00800 0.20000 -0.40000 0.20000 + BRILLOUIN| 80 0.00800 0.20000 -0.40000 0.40000 + BRILLOUIN| 81 0.00800 0.20000 -0.20000 -0.40000 + BRILLOUIN| 82 0.00800 0.20000 -0.20000 -0.20000 + BRILLOUIN| 83 0.00800 0.20000 -0.20000 0.00000 + BRILLOUIN| 84 0.00800 0.20000 -0.20000 0.20000 + BRILLOUIN| 85 0.00800 0.20000 -0.20000 0.40000 + BRILLOUIN| 86 0.00800 0.20000 0.00000 -0.40000 + BRILLOUIN| 87 0.00800 0.20000 0.00000 -0.20000 + BRILLOUIN| 88 0.00800 0.20000 0.00000 0.00000 + BRILLOUIN| 89 0.00800 0.20000 0.00000 0.20000 + BRILLOUIN| 90 0.00800 0.20000 0.00000 0.40000 + BRILLOUIN| 91 0.00800 0.20000 0.20000 -0.40000 + BRILLOUIN| 92 0.00800 0.20000 0.20000 -0.20000 + BRILLOUIN| 93 0.00800 0.20000 0.20000 0.00000 + BRILLOUIN| 94 0.00800 0.20000 0.20000 0.20000 + BRILLOUIN| 95 0.00800 0.20000 0.20000 0.40000 + BRILLOUIN| 96 0.00800 0.20000 0.40000 -0.40000 + BRILLOUIN| 97 0.00800 0.20000 0.40000 -0.20000 + BRILLOUIN| 98 0.00800 0.20000 0.40000 0.00000 + BRILLOUIN| 99 0.00800 0.20000 0.40000 0.20000 + BRILLOUIN| 100 0.00800 0.20000 0.40000 0.40000 + BRILLOUIN| 101 0.00800 0.40000 -0.40000 -0.40000 + BRILLOUIN| 102 0.00800 0.40000 -0.40000 -0.20000 + BRILLOUIN| 103 0.00800 0.40000 -0.40000 0.00000 + BRILLOUIN| 104 0.00800 0.40000 -0.40000 0.20000 + BRILLOUIN| 105 0.00800 0.40000 -0.40000 0.40000 + BRILLOUIN| 106 0.00800 0.40000 -0.20000 -0.40000 + BRILLOUIN| 107 0.00800 0.40000 -0.20000 -0.20000 + BRILLOUIN| 108 0.00800 0.40000 -0.20000 0.00000 + BRILLOUIN| 109 0.00800 0.40000 -0.20000 0.20000 + BRILLOUIN| 110 0.00800 0.40000 -0.20000 0.40000 + BRILLOUIN| 111 0.00800 0.40000 0.00000 -0.40000 + BRILLOUIN| 112 0.00800 0.40000 0.00000 -0.20000 + BRILLOUIN| 113 0.00800 0.40000 0.00000 0.00000 + BRILLOUIN| 114 0.00800 0.40000 0.00000 0.20000 + BRILLOUIN| 115 0.00800 0.40000 0.00000 0.40000 + BRILLOUIN| 116 0.00800 0.40000 0.20000 -0.40000 + BRILLOUIN| 117 0.00800 0.40000 0.20000 -0.20000 + BRILLOUIN| 118 0.00800 0.40000 0.20000 0.00000 + BRILLOUIN| 119 0.00800 0.40000 0.20000 0.20000 + BRILLOUIN| 120 0.00800 0.40000 0.20000 0.40000 + BRILLOUIN| 121 0.00800 0.40000 0.40000 -0.40000 + BRILLOUIN| 122 0.00800 0.40000 0.40000 -0.20000 + BRILLOUIN| 123 0.00800 0.40000 0.40000 0.00000 + BRILLOUIN| 124 0.00800 0.40000 0.40000 0.20000 + BRILLOUIN| 125 0.00800 0.40000 0.40000 0.40000 + ******************************************************************************* + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000 - 2020) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + DFT| Charge 0 + DFT| Self-interaction correction (SIC) NO + DFT| Cutoffs: density 1.000000E-10 + DFT| gradient 1.000000E-10 + DFT| tau 1.000000E-10 + DFT| cutoff_smoothing_range 0.000000E+00 + DFT| XC density smoothing NONE + DFT| XC derivatives PW + FUNCTIONAL| ROUTINE=NEW + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + + QS| Method: GPW + QS| Density plane wave grid type NON-SPHERICAL FULLSPACE + QS| Number of grid levels: 4 + QS| Density cutoff [a.u.]: 300.0 + QS| Multi grid cutoff [a.u.]: 1) grid level 300.0 + QS| 2) grid level 100.0 + QS| 3) grid level 33.3 + QS| 4) grid level 11.1 + QS| Grid level progression factor: 3.0 + QS| Relative density cutoff [a.u.]: 25.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Si Number of atoms: 2 + + Orbital Basis Set DZVP-MOLOPT-SR-GTH + + Number of orbital shell sets: 1 + Number of orbital shells: 5 + Number of primitive Cartesian functions: 4 + 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 1.256768 0.294045 + 0.506394 -0.015884 + 0.238884 -0.207657 + 0.087337 -0.036225 + + 1 2 3s 1.256768 -1.532347 + 0.506394 0.524539 + 0.238884 0.025013 + 0.087337 -0.052203 + + 1 3 3px 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3py 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + 1 3 3pz 1.256768 0.152274 + 0.506394 -0.154145 + 0.238884 -0.115581 + 0.087337 -0.028372 + + 1 4 4px 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4py 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + 1 4 4pz 1.256768 0.313378 + 0.506394 -0.415360 + 0.238884 -0.022539 + 0.087337 0.078473 + + 1 5 4dx2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dxy 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dxz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dy2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + 1 5 4dyz 1.256768 0.564439 + 0.506394 0.283764 + 0.238884 0.076342 + 0.087337 0.018373 + 1 5 4dz2 1.256768 0.325879 + 0.506394 0.163831 + 0.238884 0.044076 + 0.087337 0.010608 + + GTH Potential information for GTH-LDA-q4 + + Description: Goedecker-Teter-Hutter pseudopotential + Goedecker et al., PRB 54, 1703 (1996) + Hartwigsen et al., PRB 58, 3641 (1998) + Krack, TCA 114, 145 (2005) + + Gaussian exponent of the core charge distribution: 2.582645 + Electronic configuration (s p d ...): 2 2 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.440000 -7.336103 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.422738 5.906928 -1.261894 + -1.261894 3.258196 + 1 0.484278 2.727013 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 1 + - Atoms: 2 + - Shell sets: 2 + - Shells: 10 + - Primitive Cartesian functions: 8 + - Cartesian basis functions: 28 + - Spherical basis functions: 26 + + Maximum angular momentum of- Orbital basis functions: 2 + - Local part of the GTH pseudopotential: 0 + - Non-local part of the GTH pseudopotential: 2 + + + MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom + + Atom Kind Element X Y Z Z(eff) Mass + + 1 1 Si 14 0.000000 0.000000 2.695463 4.0000 28.0855 + 2 1 Si 14 4.043194 4.043194 4.043194 4.0000 28.0855 + + + + + SCF PARAMETERS Density guess: ATOMIC + -------------------------------------------------------- + max_scf: 50 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-04 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.00 + added MOs 1 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + Smear method: FERMI_DIRAC + Electronic temperature [K]: 300.0 + Electronic temperature [a.u.]: 9.50E-04 + Accuracy threshold: 1.00E-10 + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Cutoff [a.u.] 300.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -30 29 Points: 60 + PW_GRID| Bounds 2 -30 29 Points: 60 + PW_GRID| Bounds 3 -30 29 Points: 60 + PW_GRID| Volume element (a.u.^3) 0.1224E-02 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Cutoff [a.u.] 100.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -16 16 Points: 33 + PW_GRID| Bounds 2 -16 16 Points: 33 + PW_GRID| Bounds 3 -16 16 Points: 33 + PW_GRID| Volume element (a.u.^3) 0.7355E-02 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Cutoff [a.u.] 33.3 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -10 9 Points: 20 + PW_GRID| Bounds 2 -10 9 Points: 20 + PW_GRID| Bounds 3 -10 9 Points: 20 + PW_GRID| Volume element (a.u.^3) 0.3304E-01 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Cutoff [a.u.] 11.1 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -5 5 Points: 11 + PW_GRID| Bounds 2 -5 5 Points: 11 + PW_GRID| Bounds 3 -5 5 Points: 11 + PW_GRID| Volume element (a.u.^3) 0.1986 Volume (a.u.^3) 264.3179 + PW_GRID| Grid span FULLSPACE + + POISSON| Solver PERIODIC + POISSON| Periodicity XYZ + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -30 29 Points: 60 + RS_GRID| Bounds 2 -30 29 Points: 60 + RS_GRID| Bounds 3 -30 29 Points: 60 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -16 16 Points: 33 + RS_GRID| Bounds 2 -16 16 Points: 33 + RS_GRID| Bounds 3 -16 16 Points: 33 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -10 9 Points: 20 + RS_GRID| Bounds 2 -10 9 Points: 20 + RS_GRID| Bounds 3 -10 9 Points: 20 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -5 5 Points: 11 + RS_GRID| Bounds 2 -5 5 Points: 11 + RS_GRID| Bounds 3 -5 5 Points: 11 + + Number of electrons: 8 + Number of occupied orbitals: 4 + Number of molecular orbitals: 5 + + Number of orbital functions: 26 + Number of independent orbital functions: 26 + + Extrapolation method: initial_guess + + Atomic guess: The first density matrix is obtained in terms of atomic orbitals + and electronic configurations assigned to each atomic kind + + Guess for atomic kind: Si + + Electronic structure + Total number of core electrons 10.00 + Total number of valence electrons 4.00 + Total number of electrons 14.00 + Multiplicity not specified + S [ 2.00 2.00] 2.00 + P [ 6.00] 2.00 + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.565266E-01 -3.692548646850 + 2 0.136603E-01 -3.694988091423 + 3 0.455065E-04 -3.695137843594 + 4 0.147601E-06 -3.695137845331 + + Energy components [Hartree] Total Energy :: -3.695137845331 + Band Energy :: -0.958565254875 + Kinetic Energy :: 1.432751087393 + Potential Energy :: -5.127888932724 + Virial (-V/T) :: 3.579050805019 + Core Energy :: -5.735737899726 + XC Energy :: -0.998639407001 + Coulomb Energy :: 3.039239461396 + Total Pseudopotential Energy :: -7.211187232783 + Local Pseudopotential Energy :: -8.075895079208 + Nonlocal Pseudopotential Energy :: 0.864707846425 + Confinement :: 0.426982456647 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.363018 -9.878214 + + 1 1 2.000 -0.116265 -3.163730 + + + Total Electron Density at R=0: 0.000003 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 8 8.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + 1 NoMix/Diag. 0.20E+00 1.2 1.03397987 -8.0358300718 -8.04E+00 + 2 Broy./Diag. 0.20E+00 1.8 0.00374620 -7.9593922301 7.64E-02 + 3 Broy./Diag. 0.20E+00 1.8 0.02987256 -7.8466464640 1.13E-01 + 4 Broy./Diag. 0.20E+00 1.9 0.00133775 -7.8931261365 -4.65E-02 + 5 Broy./Diag. 0.20E+00 1.9 0.00516741 -7.9220091924 -2.89E-02 + 6 Broy./Diag. 0.20E+00 1.9 0.00107830 -7.9333545738 -1.13E-02 + 7 Broy./Diag. 0.20E+00 1.9 0.00102200 -7.9422067091 -8.85E-03 + 8 Broy./Diag. 0.20E+00 1.9 0.00000832 -7.9431998340 -9.93E-04 + + *** SCF run converged in 8 steps *** + + + Electronic density on regular grids: -8.0000000000 0.0000000000 + Core density on regular grids: 7.9999999985 -0.0000000015 + Total charge density on r-space grids: -0.0000000015 + Total charge density g-space grids: -0.0000000015 + + Overlap energy of the core charge distribution: 0.00000000001957 + Self energy of the core charge distribution: -20.51598485628205 + Core Hamiltonian energy: 4.33228579895957 + Hartree energy: 10.67224763936630 + Exchange-correlation energy: -2.43174841250986 + Electronic entropic energy: -0.00000000360053 + Fermi energy: 0.20440138772843 + + Total energy: -7.94319983402503 + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Si 1 4.000000 0.000000 + 2 Si 1 4.000000 -0.000000 + # Total charge 8.000000 -0.000000 + + !-----------------------------------------------------------------------------! + + !-----------------------------------------------------------------------------! + Hirshfeld Charges + + #Atom Element Kind Ref Charge Population Net charge + 1 Si 1 4.000 4.000 -0.000 + 2 Si 1 4.000 4.000 -0.000 + + Total Charge -0.000 + !-----------------------------------------------------------------------------! + + *** WARNING in qs_scf_post_gpw.F:446 :: Print MO Cubes not implemented *** + *** for k-point calculations!! *** + + + *** WARNING in qs_scf_post_gpw.F:538 :: Localization and MO related *** + *** output not implemented for k-point calculations! *** + + + KPOINTS| Band Structure Calculation + KPOINTS| Number of k-point sets 6 + KPOINTS| Number of k-points in set 1 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 GAMMA 0.000000 0.000000 0.000000 + KPOINTS| Special point 2 X 0.500000 0.000000 0.500000 +# Point 1 Spin 1: 0.00000000 0.00000000 0.00000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.84282475 2.00000000 + 2 5.23143741 2.00000000 + 3 5.23143741 2.00000000 + 4 5.23143741 2.00000000 + 5 7.89232311 0.00000000 +# Point 2 Spin 1: 0.05000000 0.00000000 0.05000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.79862067 2.00000000 + 2 4.95171622 2.00000000 + 3 5.05708830 2.00000000 + 4 5.05708830 2.00000000 + 5 7.78813434 0.00000000 +# Point 3 Spin 1: 0.10000000 0.00000000 0.10000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.66604974 2.00000000 + 2 4.28996918 2.00000000 + 3 4.65700971 2.00000000 + 4 4.65700971 2.00000000 + 5 7.51630467 0.00000000 +# Point 4 Spin 1: 0.15000000 0.00000000 0.15000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.44573546 2.00000000 + 2 3.46991192 2.00000000 + 3 4.19264741 2.00000000 + 4 4.19264741 2.00000000 + 5 7.16148612 0.00000000 +# Point 5 Spin 1: 0.20000000 0.00000000 0.20000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.13900119 2.00000000 + 2 2.59062940 2.00000000 + 3 3.74192267 2.00000000 + 4 3.74192267 2.00000000 + 5 6.79553348 0.00000000 +# Point 6 Spin 1: 0.25000000 0.00000000 0.25000000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.74779237 2.00000000 + 2 1.68935178 2.00000000 + 3 3.33787044 2.00000000 + 4 3.33787044 2.00000000 + 5 6.46373202 0.00000000 +# Point 7 Spin 1: 0.30000000 0.00000000 0.30000000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.27475814 2.00000000 + 2 0.78323827 2.00000000 + 3 2.99603801 2.00000000 + 4 2.99603802 2.00000000 + 5 6.19401087 0.00000000 +# Point 8 Spin 1: 0.35000000 0.00000000 0.35000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.72339082 2.00000000 + 2 -0.11552326 2.00000000 + 3 2.72461601 2.00000000 + 4 2.72461601 2.00000000 + 5 6.00504311 0.00000000 +# Point 9 Spin 1: 0.40000000 0.00000000 0.40000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.09819831 2.00000000 + 2 -0.99521101 2.00000000 + 3 2.52822454 2.00000000 + 4 2.52822454 2.00000000 + 5 5.91057028 0.00000000 +# Point 10 Spin 1: 0.45000000 0.00000000 0.45000000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.40490007 2.00000000 + 2 -1.84400911 2.00000000 + 3 2.40949095 2.00000000 + 4 2.40949095 2.00000000 + 5 5.92176082 0.00000000 +# Point 11 Spin 1: 0.50000000 0.00000000 0.50000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.65061929 2.00000000 + 2 -2.65061912 2.00000000 + 3 2.36977310 2.00000000 + 4 2.36977310 2.00000000 + 5 6.04867268 0.00000000 + KPOINTS| Time for k-point line 0.027 + KPOINTS| Number of k-points in set 2 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 X 0.500000 0.000000 0.500000 + KPOINTS| Special point 2 U 0.625000 0.250000 0.625000 +# Point 1 Spin 1: 0.50000000 0.00000000 0.50000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.65061929 2.00000000 + 2 -2.65061912 2.00000000 + 3 2.36977310 2.00000000 + 4 2.36977310 2.00000000 + 5 6.04867268 0.00000000 +# Point 2 Spin 1: 0.51250000 0.02500000 0.51250000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.65288747 2.00000000 + 2 -2.64464923 2.00000000 + 3 2.33222553 2.00000000 + 4 2.37418983 2.00000000 + 5 6.05373169 0.00000000 +# Point 3 Spin 1: 0.52500000 0.05000000 0.52500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.65995702 2.00000000 + 2 -2.62674077 2.00000000 + 3 2.22688298 2.00000000 + 4 2.38742611 2.00000000 + 5 6.06890408 0.00000000 +# Point 4 Spin 1: 0.53750000 0.07500000 0.53750000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.67261877 2.00000000 + 2 -2.59689845 2.00000000 + 3 2.07144428 2.00000000 + 4 2.40943990 2.00000000 + 5 6.09418043 0.00000000 +# Point 5 Spin 1: 0.55000000 0.10000000 0.55000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.69217492 2.00000000 + 2 -2.55513033 2.00000000 + 3 1.88615403 2.00000000 + 4 2.44016031 2.00000000 + 5 6.12953431 0.00000000 +# Point 6 Spin 1: 0.56250000 0.12500000 0.56250000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.72039700 2.00000000 + 2 -2.50144846 2.00000000 + 3 1.68879950 2.00000000 + 4 2.47948624 2.00000000 + 5 6.17491230 0.00000000 +# Point 7 Spin 1: 0.57500000 0.15000000 0.57500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.75943294 2.00000000 + 2 -2.43586923 2.00000000 + 3 1.49341516 2.00000000 + 4 2.52728452 2.00000000 + 5 6.23022313 0.00000000 +# Point 8 Spin 1: 0.58750000 0.17500000 0.58750000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.81163536 2.00000000 + 2 -2.35841372 2.00000000 + 3 1.31071202 2.00000000 + 4 2.58338748 2.00000000 + 5 6.29532858 0.00000000 +# Point 9 Spin 1: 0.60000000 0.20000000 0.60000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.87929472 2.00000000 + 2 -2.26910794 2.00000000 + 3 1.14877434 2.00000000 + 4 2.64758989 2.00000000 + 5 6.37003559 0.00000000 +# Point 10 Spin 1: 0.61250000 0.22500000 0.61250000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.96429346 2.00000000 + 2 -2.16798305 2.00000000 + 3 1.01352019 2.00000000 + 4 2.71964530 2.00000000 + 5 6.45408877 0.00000000 +# Point 11 Spin 1: 0.62500000 0.25000000 0.62500000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.06774762 2.00000000 + 2 -2.05507561 2.00000000 + 3 0.90891264 2.00000000 + 4 2.79926170 2.00000000 + 5 6.54716157 0.00000000 + KPOINTS| Time for k-point line 0.028 + KPOINTS| Number of k-points in set 3 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 K 0.375000 0.375000 0.750000 + KPOINTS| Special point 2 GAMMA 0.000000 0.000000 0.000000 +# Point 1 Spin 1: 0.37500000 0.37500000 0.75000000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.06774762 2.00000000 + 2 -2.05507561 2.00000000 + 3 0.90891264 2.00000000 + 4 2.79926170 2.00000000 + 5 6.54716157 0.00000000 +# Point 2 Spin 1: 0.33750000 0.33750000 0.67500000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.48432378 2.00000000 + 2 -1.64611244 2.00000000 + 3 0.79217898 2.00000000 + 4 3.07976387 2.00000000 + 5 6.87588919 0.00000000 +# Point 3 Spin 1: 0.30000000 0.30000000 0.60000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.01514218 2.00000000 + 2 -1.13303816 2.00000000 + 3 0.94642110 2.00000000 + 4 3.41226086 2.00000000 + 5 7.26375370 0.00000000 +# Point 4 Spin 1: 0.26250000 0.26250000 0.52500000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.58557127 2.00000000 + 2 -0.51808372 2.00000000 + 3 1.30844185 2.00000000 + 4 3.77796884 2.00000000 + 5 7.67699632 0.00000000 +# Point 5 Spin 1: 0.22500000 0.22500000 0.45000000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.13761504 2.00000000 + 2 0.19544208 2.00000000 + 3 1.82099945 2.00000000 + 4 4.15078971 2.00000000 + 5 8.05487032 0.00000000 +# Point 6 Spin 1: 0.18750000 0.18750000 0.37500000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.63597036 2.00000000 + 2 1.00253781 2.00000000 + 3 2.44102680 2.00000000 + 4 4.49850804 2.00000000 + 5 8.31399743 0.00000000 +# Point 7 Spin 1: 0.15000000 0.15000000 0.30000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.06031469 2.00000000 + 2 1.89520303 2.00000000 + 3 3.13024434 2.00000000 + 4 4.78927716 2.00000000 + 5 8.40473900 0.00000000 +# Point 8 Spin 1: 0.11250000 0.11250000 0.22500000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.39881583 2.00000000 + 2 2.85845569 2.00000000 + 3 3.84325298 2.00000000 + 4 5.00295104 2.00000000 + 5 8.35917162 0.00000000 +# Point 9 Spin 1: 0.07500000 0.07500000 0.15000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.64445343 2.00000000 + 2 3.85630458 2.00000000 + 3 4.51265628 2.00000000 + 4 5.13862578 2.00000000 + 5 8.09982440 0.00000000 +# Point 10 Spin 1: 0.03750000 0.03750000 0.07500000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.79312384 2.00000000 + 2 4.77610346 2.00000000 + 3 5.02803138 2.00000000 + 4 5.20978037 2.00000000 + 5 7.94420089 0.00000000 +# Point 11 Spin 1: 0.00000000 0.00000000 0.00000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.84282475 2.00000000 + 2 5.23143741 2.00000000 + 3 5.23143741 2.00000000 + 4 5.23143741 2.00000000 + 5 7.89232311 0.00000000 + KPOINTS| Time for k-point line 0.027 + KPOINTS| Number of k-points in set 4 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 GAMMA 0.000000 0.000000 0.000000 + KPOINTS| Special point 2 L 0.500000 0.500000 0.500000 +# Point 1 Spin 1: 0.00000000 0.00000000 0.00000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.84282475 2.00000000 + 2 5.23143741 2.00000000 + 3 5.23143741 2.00000000 + 4 5.23143741 2.00000000 + 5 7.89232311 0.00000000 +# Point 2 Spin 1: 0.05000000 0.05000000 0.05000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.80969112 2.00000000 + 2 4.87475409 2.00000000 + 3 5.17670344 2.00000000 + 4 5.17670344 2.00000000 + 5 7.95595797 0.00000000 +# Point 3 Spin 1: 0.10000000 0.10000000 0.10000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.71050309 2.00000000 + 2 4.08405239 2.00000000 + 3 5.03459544 2.00000000 + 4 5.03459544 2.00000000 + 5 7.91575659 0.00000000 +# Point 4 Spin 1: 0.15000000 0.15000000 0.15000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.54627085 2.00000000 + 2 3.15657537 2.00000000 + 3 4.84866497 2.00000000 + 4 4.84866497 2.00000000 + 5 7.75736316 0.00000000 +# Point 5 Spin 1: 0.20000000 0.20000000 0.20000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.31919200 2.00000000 + 2 2.20637704 2.00000000 + 3 4.65464026 2.00000000 + 4 4.65464026 2.00000000 + 5 7.56042379 0.00000000 +# Point 6 Spin 1: 0.25000000 0.25000000 0.25000000 0.09090909 +# Band Energy [eV] Occupation + 1 -6.03322752 2.00000000 + 2 1.27981711 2.00000000 + 3 4.47421722 2.00000000 + 4 4.47421722 2.00000000 + 5 7.36456342 0.00000000 +# Point 7 Spin 1: 0.30000000 0.30000000 0.30000000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.69560180 2.00000000 + 2 0.40358148 2.00000000 + 3 4.31914840 2.00000000 + 4 4.31914840 2.00000000 + 5 7.18975927 0.00000000 +# Point 8 Spin 1: 0.35000000 0.35000000 0.35000000 0.09090909 +# Band Energy [eV] Occupation + 1 -5.32043723 2.00000000 + 2 -0.39785809 2.00000000 + 3 4.19544329 2.00000000 + 4 4.19544329 2.00000000 + 5 7.04682665 0.00000000 +# Point 9 Spin 1: 0.40000000 0.40000000 0.40000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.93789850 2.00000000 + 2 -1.08833280 2.00000000 + 3 4.10598341 2.00000000 + 4 4.10598341 2.00000000 + 5 6.94173319 0.00000000 +# Point 10 Spin 1: 0.45000000 0.45000000 0.45000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.61567621 2.00000000 + 2 -1.59659229 2.00000000 + 3 4.05201429 2.00000000 + 4 4.05201429 2.00000000 + 5 6.87766959 0.00000000 +# Point 11 Spin 1: 0.50000000 0.50000000 0.50000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.47927912 2.00000000 + 2 -1.79520565 2.00000000 + 3 4.03398968 2.00000000 + 4 4.03398968 2.00000000 + 5 6.85616540 0.00000000 + KPOINTS| Time for k-point line 0.027 + KPOINTS| Number of k-points in set 5 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 L 0.500000 0.500000 0.500000 + KPOINTS| Special point 2 W 0.500000 0.250000 0.750000 +# Point 1 Spin 1: 0.50000000 0.50000000 0.50000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.47927912 2.00000000 + 2 -1.79520565 2.00000000 + 3 4.03398968 2.00000000 + 4 4.03398968 2.00000000 + 5 6.85616540 0.00000000 +# Point 2 Spin 1: 0.50000000 0.47500000 0.52500000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.45730559 2.00000000 + 2 -1.78355154 2.00000000 + 3 3.83679327 2.00000000 + 4 3.99260122 2.00000000 + 5 7.03706645 0.00000000 +# Point 3 Spin 1: 0.50000000 0.45000000 0.55000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.39148019 2.00000000 + 2 -1.75033199 2.00000000 + 3 3.37209673 2.00000000 + 4 3.86902925 2.00000000 + 5 7.42614000 0.00000000 +# Point 4 Spin 1: 0.50000000 0.42500000 0.57500000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.28216126 2.00000000 + 2 -1.70129699 2.00000000 + 3 2.81503330 2.00000000 + 4 3.66666107 2.00000000 + 5 7.81122977 0.00000000 +# Point 5 Spin 1: 0.50000000 0.40000000 0.60000000 0.09090909 +# Band Energy [eV] Occupation + 1 -4.13012494 2.00000000 + 2 -1.64788425 2.00000000 + 3 2.26167431 2.00000000 + 4 3.39468343 2.00000000 + 5 8.13543029 0.00000000 +# Point 6 Spin 1: 0.50000000 0.37500000 0.62500000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.93673112 2.00000000 + 2 -1.61007336 2.00000000 + 3 1.76798528 2.00000000 + 4 3.06900011 2.00000000 + 5 8.43384423 0.00000000 +# Point 7 Spin 1: 0.50000000 0.35000000 0.65000000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.70413881 2.00000000 + 2 -1.61852084 2.00000000 + 3 1.38080361 2.00000000 + 4 2.70993486 2.00000000 + 5 8.65677934 0.00000000 +# Point 8 Spin 1: 0.50000000 0.32500000 0.67500000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.43568054 2.00000000 + 2 -1.70832469 2.00000000 + 3 1.14281380 2.00000000 + 4 2.33893096 2.00000000 + 5 8.84431862 0.00000000 +# Point 9 Spin 1: 0.50000000 0.30000000 0.70000000 0.09090909 +# Band Energy [eV] Occupation + 1 -3.13655195 2.00000000 + 2 -1.89704747 2.00000000 + 3 1.07480499 2.00000000 + 4 1.97672038 2.00000000 + 5 9.10153604 0.00000000 +# Point 10 Spin 1: 0.50000000 0.27500000 0.72500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.81506507 2.00000000 + 2 -2.16792202 2.00000000 + 3 1.16053366 2.00000000 + 4 1.64370554 2.00000000 + 5 9.41507425 0.00000000 +# Point 11 Spin 1: 0.50000000 0.25000000 0.75000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.48482393 2.00000000 + 2 -2.48482358 2.00000000 + 3 1.36228199 2.00000000 + 4 1.36228213 2.00000000 + 5 9.73071168 0.00000000 + KPOINTS| Time for k-point line 0.027 + KPOINTS| Number of k-points in set 6 11 + KPOINTS| In units of b-vector [2pi/Bohr] + KPOINTS| Special point 1 W 0.500000 0.250000 0.750000 + KPOINTS| Special point 2 X 0.500000 0.000000 0.500000 +# Point 1 Spin 1: 0.50000000 0.25000000 0.75000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.48482393 2.00000000 + 2 -2.48482358 2.00000000 + 3 1.36228199 2.00000000 + 4 1.36228213 2.00000000 + 5 9.73071168 0.00000000 +# Point 2 Spin 1: 0.50000000 0.22500000 0.72500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.48929407 2.00000000 + 2 -2.48929372 2.00000000 + 3 1.38211694 2.00000000 + 4 1.38211706 2.00000000 + 5 9.39555898 0.00000000 +# Point 3 Spin 1: 0.50000000 0.20000000 0.70000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.50213161 2.00000000 + 2 -2.50213125 2.00000000 + 3 1.44048912 2.00000000 + 4 1.44048917 2.00000000 + 5 8.86049989 0.00000000 +# Point 4 Spin 1: 0.50000000 0.17500000 0.67500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.52173976 2.00000000 + 2 -2.52173942 2.00000000 + 3 1.53403678 2.00000000 + 4 1.53403683 2.00000000 + 5 8.32406954 0.00000000 +# Point 5 Spin 1: 0.50000000 0.15000000 0.65000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.54581225 2.00000000 + 2 -2.54581192 2.00000000 + 3 1.65721166 2.00000000 + 4 1.65721184 2.00000000 + 5 7.81487884 0.00000000 +# Point 6 Spin 1: 0.50000000 0.12500000 0.62500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.57172211 2.00000000 + 2 -2.57172181 2.00000000 + 3 1.80216818 2.00000000 + 4 1.80216847 2.00000000 + 5 7.34477709 0.00000000 +# Point 7 Spin 1: 0.50000000 0.10000000 0.60000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.59687293 2.00000000 + 2 -2.59687267 2.00000000 + 3 1.95834978 2.00000000 + 4 1.95835012 2.00000000 + 5 6.92444701 0.00000000 +# Point 8 Spin 1: 0.50000000 0.07500000 0.57500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.61895328 2.00000000 + 2 -2.61895305 2.00000000 + 3 2.11179675 2.00000000 + 4 2.11179707 2.00000000 + 5 6.56697394 0.00000000 +# Point 9 Spin 1: 0.50000000 0.05000000 0.55000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.63608904 2.00000000 + 2 -2.63608883 2.00000000 + 3 2.24469435 2.00000000 + 4 2.24469455 2.00000000 + 5 6.28916794 0.00000000 +# Point 10 Spin 1: 0.50000000 0.02500000 0.52500000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.64691821 2.00000000 + 2 -2.64691803 2.00000000 + 3 2.33665328 2.00000000 + 4 2.33665334 2.00000000 + 5 6.11060378 0.00000000 +# Point 11 Spin 1: 0.50000000 0.00000000 0.50000000 0.09090909 +# Band Energy [eV] Occupation + 1 -2.65061929 2.00000000 + 2 -2.65061912 2.00000000 + 3 2.36977310 2.00000000 + 4 2.36977310 2.00000000 + 5 6.04867268 0.00000000 + KPOINTS| Time for k-point line 0.027 + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -7.944253454478329 + + ATOMIC FORCES in [a.u.] + + # Atom Kind Element X Y Z + 1 1 Si -0.00000000 -0.00000000 -0.00000000 + 2 1 Si 0.00000000 0.00000000 0.00000000 + SUM OF ATOMIC FORCES 0.00000000 0.00000000 0.00000000 0.00000000 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 0.000000E+00 0.0% 0.0% 0.0% + flops max/rank 0.000000E+00 0.0% 0.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 0 0.0% 0.0% 0.0% + number of processed stacks 0 0.0% 0.0% 0.0% + average stack size 0.0 0.0 0.0 + marketing flops 0.000000E+00 + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 1 12. + MP_Allreduce 4988 8. + MP_Alltoall 91550 3605. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 4 collocate general REF 25920 49.99% + 4 integrate general REF 23040 44.44% + 5 integrate general REF 2880 5.55% + 0 collocate general REF 4 0.01% + 0 integrate general REF 2 0.00% + 1 integrate general REF 2 0.00% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 382 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 0 cutoff [a.u.] 300.00 + count for grid 2: 1254 cutoff [a.u.] 100.00 + count for grid 3: 1552 cutoff [a.u.] 33.33 + count for grid 4: 1754 cutoff [a.u.] 11.11 + total gridlevel count : 4560 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 39092 7. + MP_Allreduce 2818 31. + MP_Sync 4 + MP_Wait 32570 + MP_ISend 45598 778. + MP_IRecv 45598 778. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 8.1, the CP2K developers group (2020). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + 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://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://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://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://doi.org/10.1088/0953-8984/26/21/213201 + + 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://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://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://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://doi.org/10.1109/JPROC.2004.840301 + + 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://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. + https://doi.org/10.1080/002689797170220 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://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://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 0.012 0.012 17.372 17.372 + qs_forces 1 2.0 0.000 0.000 17.184 17.184 + qs_energies 1 3.0 0.003 0.003 16.062 16.062 + scf_env_do_scf 1 4.0 0.003 0.003 14.925 14.925 + scf_env_do_scf_inner_loop 8 5.0 0.001 0.001 14.922 14.922 + rebuild_ks_matrix 9 6.7 0.000 0.000 7.434 7.434 + qs_ks_build_kohn_sham_matrix 9 7.7 0.003 0.003 7.434 7.434 + qs_ks_update_qs_env 8 6.0 0.000 0.000 6.520 6.520 + sum_up_and_integrate 9 8.7 0.002 0.002 6.118 6.118 + integrate_v_rspace 9 9.7 0.003 0.003 6.116 6.116 + grid_integrate_task_list 9 10.7 6.052 6.052 6.052 6.052 + qs_rho_update_rho 9 6.0 0.000 0.000 5.764 5.764 + calculate_rho_elec 9 7.0 0.009 0.009 5.764 5.764 + grid_collocate_task_list 9 8.0 5.633 5.633 5.633 5.633 + do_general_diag_kp 14 5.7 0.019 0.019 3.244 3.244 + qs_scf_new_mos_kp 8 6.0 0.000 0.000 3.086 3.086 + qs_vxc_create 9 8.7 0.000 0.000 1.212 1.212 + xc_vxc_pw_create 9 9.7 0.017 0.017 1.212 1.212 + rskp_transform 2132 7.8 1.135 1.135 1.135 1.135 + xc_rho_set_and_dset_create 9 10.7 0.005 0.005 0.982 0.982 + qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.924 0.924 + xc_functional_eval 9 11.7 0.000 0.000 0.803 0.803 + pbe_lda_eval 9 12.7 0.803 0.803 0.803 0.803 + kpoint_density_transform 9 7.7 0.006 0.006 0.749 0.749 + init_scf_run 1 4.0 0.000 0.000 0.697 0.697 + scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.697 0.697 + cp_cfm_geeig 1066 7.8 0.005 0.005 0.628 0.628 + pw_transfer 179 10.2 0.004 0.004 0.622 0.622 + fft_wrap_pw1pw2 161 11.3 0.001 0.001 0.610 0.610 + fft_wrap_pw1pw2_300 107 12.3 0.031 0.031 0.586 0.586 + cp_cfm_heevd 1066 8.8 0.556 0.556 0.556 0.556 + transform_dmat 1125 8.7 0.553 0.553 0.553 0.553 + copy_dbcsr_to_fm 4540 7.8 0.028 0.028 0.460 0.460 + fft3d_s 162 13.2 0.381 0.381 0.393 0.393 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 3 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2021-02-23 22:58:11.587 + ***** ** *** *** ** PROGRAM RAN ON nid03059 + ** **** ****** PROGRAM RAN BY yaa + ***** ** ** ** ** PROGRAM PROCESS ID 3251 + **** ** ******* ** PROGRAM STOPPED IN /scratch/snx3000/yaa/aiida/51/f4/ad91 + -b318-4548-8b0e-ebc8cc044fb3 diff --git a/test/test_parser.py b/test/test_parser.py new file mode 100644 index 00000000..37d23d82 --- /dev/null +++ b/test/test_parser.py @@ -0,0 +1,40 @@ +# -*- coding: utf-8 -*- +############################################################################### +# Copyright (c), The AiiDA-CP2K authors. # +# SPDX-License-Identifier: MIT # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# For further information on the license, see the LICENSE.txt file. # +############################################################################### +"""Test output parser.""" +import os +from aiida_cp2k.utils.parser import _parse_bands + +THISDIR = os.path.dirname(os.path.realpath(__file__)) + + +def test_bands_parser_51(): + """Test parsing bands in the output of CP2K 5.1""" + + with open(f"{THISDIR}/outputs/BANDS_output_v5.1.out") as fobj: + lines = fobj.readlines() + for i_line, line in enumerate(lines): + if "KPOINTS| Band Structure Calculation" in line: + kpoints, labels, bands = _parse_bands(lines, i_line, 5.1) + assert (kpoints[4] == [0.2, 0., 0.2]).all() + assert labels == [(0, 'GAMMA'), (10, 'X'), (11, 'X'), (21, 'U'), (22, 'K'), (32, 'GAMMA'), (33, 'GAMMA'), + (43, 'L'), (44, 'L'), (54, 'W'), (55, 'W'), (65, 'X')] + assert (bands[0] == [-6.84282475, 5.23143741, 5.23143741, 5.23143741, 7.89232311]).all() + + +def test_bands_parser_81(): + """Test parsing bands in the the output of CP2K 8.1""" + + with open(f"{THISDIR}/outputs/BANDS_output_v8.1.out") as fobj: + lines = fobj.readlines() + for i_line, line in enumerate(lines): + if "KPOINTS| Band Structure Calculation" in line: + kpoints, labels, bands = _parse_bands(lines, i_line, 8.1) + assert (kpoints[4] == [0.2, 0., 0.2]).all() + assert labels == [(0, 'GAMMA'), (10, 'X'), (11, 'X'), (21, 'U'), (22, 'K'), (32, 'GAMMA'), (33, 'GAMMA'), + (43, 'L'), (44, 'L'), (54, 'W'), (55, 'W'), (65, 'X')] + assert (bands[0] == [-6.84282475, 5.23143741, 5.23143741, 5.23143741, 7.89232311]).all() diff --git a/test/test_xyz.py b/test/test_xyz.py index ccb9c1b2..b4c68f1a 100644 --- a/test/test_xyz.py +++ b/test/test_xyz.py @@ -2,7 +2,7 @@ ############################################################################### # Copyright (c), The AiiDA-CP2K authors. # # SPDX-License-Identifier: MIT # -# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # +# AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # # For further information on the license, see the LICENSE.txt file. # ############################################################################### """Test writing structures to xyz format"""