+-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Academic Release CASTEP version 19.1 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | T. Green, I. J. Bush, C. J. Armstrong, | | E. J. Higgins, E. L. Brown, M. S. McFly, | | J. Wilkins, B-C. Shih, P. J. P. Byrne | | | | Copyright (c) 2000 - 2018 | | | | Distributed under the terms of an | | Agreement between the United Kingdom | | Car-Parrinello (UKCP) Consortium, | | Daresbury Laboratory and Accelrys, Inc. | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ | | | http://www.castep.org | | | +-------------------------------------------------+ Compiled for linux_x86_64_ifort17 on Tue, 06 Jul 2021 18:35:05 +0100 from code version 669252f55895+ Tue, 15 Jan 2019 17:23:14 +0000 Compiler: Intel Fortran 17.0.8.262; Optimisation: fast MATHLIBS: Intel MKL(2017.0.4) (LAPACK version 3.7.0) FFT Lib : mkl Fundamental constants values: CODATA 2014 Run started: Sat, 07 Aug 2021 09:00:47 +0100 Atomic calculation performed for H: 1s1 Converged in 41 iterations to an ae energy of -12.488 eV ============================================================ | Pseudopotential Report - Date of generation 7-08-2021 | ------------------------------------------------------------ | Element: H Ionic charge: 1.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 1s 1.000 -0.239 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.239 0.599 qc 0 | | 2 0 0.250 0.599 qc 0 | | loc 1 0.000 0.599 pn 0 | | | | Augmentation charge Rinner = 0.421 | | No partial core correction | ------------------------------------------------------------ | "1|0.6|13|15|17|10(qc=8)" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Atomic calculation performed for C: 1s2 2s2 2p2 Converged in 54 iterations to an ae energy of -1027.632 eV ============================================================ | Pseudopotential Report - Date of generation 7-08-2021 | ------------------------------------------------------------ | Element: C Ionic charge: 4.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.505 | | 2p 2.000 -0.194 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.505 1.395 qc 0 | | 2 0 0.250 1.395 qc 0 | | 3 1 -0.194 1.395 qc 0 | | 4 1 0.250 1.395 qc 0 | | loc 2 0.000 1.395 pn 0 | | | | Augmentation charge Rinner = 0.983 | | Partial core correction Rc = 0.983 | ------------------------------------------------------------ | "2|1.4|10|12|13|20:21(qc=7)" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Pseudo atomic calculation performed for H 1s1 Converged in 20 iterations to a total energy of -12.4659 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 27 iterations to a total energy of -148.5139 eV Calculation parallelised over 10 processes. Data is distributed by G-vector(10-way) ************************************ Title ************************************ ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : qge.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : off unlimited duration calculation timing information : on memory usage estimate : on write extra output files : on write final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : on write OTFG pseudopotential files : on write electrostatic potential file : on write bands file : on checkpoint writing : both castep_bin and check files output length unit : A output mass unit : amu output time unit : ps output charge unit : e output spin unit : hbar/2 output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (90047943) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) relativistic treatment : Koelling-Harmon DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space representation : reciprocal space spin-orbit coupling : off **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 490.0000 eV size of standard grid : 1.7500 size of fine gmax : 19.8461 1/A finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 50.00 net charge of system : 0.000 treating system as non-spin-polarized number of bands : 25 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.1000E-08 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 250 periodic dipole correction : NONE periodically dump wavefunctions to : qge.wvfn dump wavefunctions every : 5 SCF cycles *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A Population analysis output : summary and pdos components ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.5000000 0.0000000 0.0000000 0.837758041 0.000000000 0.000000000 0.0000000 7.5000000 0.0000000 0.000000000 0.837758041 0.000000000 0.0000000 0.0000000 7.5000000 0.000000000 0.000000000 0.837758041 Lattice parameters(A) Cell Angles a = 7.500000 alpha = 90.000000 b = 7.500000 beta = 90.000000 c = 7.500000 gamma = 90.000000 Current cell volume = 421.875000 A**3 density = 0.308590 AMU/A**3 = 0.512426 g/cm^3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 20 Total number of species in cell = 2 Max number of any one species = 10 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.173468 0.349741 0.989480 x x H 2 -0.230884 -0.040669 0.682890 x x H 3 0.230558 0.018517 1.013710 x x H 4 0.448663 0.058949 0.730154 x x H 5 0.211185 -0.179228 0.559619 x x H 6 0.097287 0.102547 0.354210 x x H 7 0.316390 0.335915 0.540459 x x H 8 -0.178914 0.262470 0.550578 x x H 9 0.038858 0.461540 0.703916 x x H 10 0.021871 -0.182434 0.852708 x x C 1 0.043631 -0.051749 0.790584 x x C 2 0.175285 -0.050013 0.617327 x x C 3 0.118313 0.105961 0.498782 x x C 4 -0.076810 0.198615 0.632470 x x C 5 -0.119147 0.041535 0.729080 x x C 6 0.103777 0.256767 0.901065 x x C 7 0.172281 0.073023 0.891115 x x C 8 0.304097 0.078165 0.715198 x x C 9 0.059220 0.317783 0.722491 x x C 10 0.231685 0.233638 0.600649 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU H 1.0079400 C 12.0107000 Electric Quadrupole Moment (Barn) H 0.0028600 Isotope 2 C 0.0332700 Isotope 11 Files used for pseudopotentials: H 1|0.6|13|15|17|10(qc=8) C 2|1.4|10|12|13|20:21(qc=7) ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 with an offset of 0.000 0.000 0.000 Number of kpoints used = 1 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG Number of symmetry operations = 1 There are no ionic constraints specified or generated for this cell Point group of crystal = 1: C1, 1, 1 Space group of crystal = 1: P1, P 1 Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Baseline code, static data and system overhead 244.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 10.4 MB 3.4 MB | | Electronic energy minimisation requirements 1.8 MB 0.0 MB | | Force calculation requirements 1.5 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 256.2 MB 3.4 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating total energy with cut-off of 490.000 eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.73332096E+003 1.96 <-- SCF 1 -1.73335142E+003 1.52297548E-003 2.21 <-- SCF 2 -1.73335163E+003 1.02425847E-005 2.44 <-- SCF 3 -1.73335163E+003 2.04114772E-007 2.68 <-- SCF 4 -1.73335163E+003 6.01573005E-009 2.93 <-- SCF 5 -1.73335163E+003 2.37238642E-010 3.18 <-- SCF 6 -1.73335163E+003 1.01314628E-011 3.44 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -1733.351631762 eV (energy not corrected for finite basis set) Writing analysis data to qge.castep_bin Writing model to qge.check ************************** Forces ************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------- * * x y z * * * * H 1 -0.00031 0.00014 -0.00015 * * H 2 -0.00003 0.00030 0.00006 * * H 3 -0.00000 -0.00014 0.00047 * * H 4 -0.00054 0.00001 0.00016 * * H 5 -0.00000 -0.00014 0.00007 * * H 6 0.00056 -0.00024 -0.00010 * * H 7 0.00033 0.00008 0.00002 * * H 8 0.00030 -0.00016 -0.00019 * * H 9 0.00008 0.00018 -0.00046 * * H 10 -0.00024 0.00010 0.00006 * * C 1 0.00003 -0.00009 -0.00007 * * C 2 -0.00001 -0.00006 -0.00006 * * C 3 0.00019 0.00006 -0.00005 * * C 4 0.00008 0.00016 -0.00017 * * C 5 0.00006 -0.00014 0.00003 * * C 6 -0.00009 -0.00004 -0.00012 * * C 7 -0.00003 -0.00015 0.00031 * * C 8 -0.00028 0.00007 0.00018 * * C 9 -0.00015 0.00010 0.00006 * * C 10 0.00006 -0.00004 -0.00003 * * * ************************************************************ Pseudo atomic calculation performed for H 1s1 Converged in 20 iterations to a total energy of -12.4659 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 27 iterations to a total energy of -148.5139 eV Charge spilling parameter for spin component 1 = 1.30% Orbital Populations Ion Atom Orbital Charge ------------------------------------------- H 1 S 0.722 H 2 S 0.732 H 3 S 0.728 H 4 S 0.744 H 5 S 0.735 H 6 S 0.729 H 7 S 0.722 H 8 S 0.710 H 9 S 0.738 H 10 S 0.733 C 1 S 1.233 C 1 Px 0.928 C 1 Py 1.114 C 1 Pz 0.989 C 2 S 1.239 C 2 Px 0.984 C 2 Py 1.092 C 2 Pz 0.946 C 3 S 1.258 C 3 Px 0.951 C 3 Py 0.925 C 3 Pz 1.137 C 4 S 1.230 C 4 Px 1.025 C 4 Py 0.996 C 4 Pz 1.024 C 5 S 1.232 C 5 Px 1.044 C 5 Py 1.021 C 5 Pz 0.987 C 6 S 1.247 C 6 Px 1.055 C 6 Py 1.012 C 6 Pz 0.986 C 7 S 1.230 C 7 Px 0.984 C 7 Py 0.976 C 7 Pz 1.079 C 8 S 1.251 C 8 Px 1.134 C 8 Py 0.949 C 8 Pz 0.922 C 9 S 1.229 C 9 Px 0.964 C 9 Py 1.137 C 9 Pz 0.940 C 10 S 1.241 C 10 Px 0.979 C 10 Py 1.032 C 10 Pz 1.004 ------------------------------------------- Total: 50.000 ------------------------------------------- Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ===================================================================== H 1 0.72 0.00 0.00 0.00 0.72 0.28 H 2 0.73 0.00 0.00 0.00 0.73 0.27 H 3 0.73 0.00 0.00 0.00 0.73 0.27 H 4 0.74 0.00 0.00 0.00 0.74 0.26 H 5 0.74 0.00 0.00 0.00 0.74 0.26 H 6 0.73 0.00 0.00 0.00 0.73 0.27 H 7 0.72 0.00 0.00 0.00 0.72 0.28 H 8 0.71 0.00 0.00 0.00 0.71 0.29 H 9 0.74 0.00 0.00 0.00 0.74 0.26 H 10 0.73 0.00 0.00 0.00 0.73 0.27 C 1 1.23 3.03 0.00 0.00 4.26 -0.26 C 2 1.24 3.02 0.00 0.00 4.26 -0.26 C 3 1.26 3.01 0.00 0.00 4.27 -0.27 C 4 1.23 3.05 0.00 0.00 4.27 -0.27 C 5 1.23 3.05 0.00 0.00 4.28 -0.28 C 6 1.25 3.05 0.00 0.00 4.30 -0.30 C 7 1.23 3.04 0.00 0.00 4.27 -0.27 C 8 1.25 3.01 0.00 0.00 4.26 -0.26 C 9 1.23 3.04 0.00 0.00 4.27 -0.27 C 10 1.24 3.01 0.00 0.00 4.26 -0.26 ===================================================================== Bond Population Length (A) ====================================================================== H 8 -- C 4 0.84 1.09225 H 7 -- C 10 0.83 1.09352 H 5 -- C 2 0.82 1.09499 H 1 -- C 6 0.84 1.09506 H 6 -- C 3 0.82 1.09600 H 2 -- C 5 0.85 1.09655 H 3 -- C 7 0.84 1.09707 H 10 -- C 1 0.84 1.09745 H 9 -- C 9 0.84 1.09781 H 4 -- C 8 0.82 1.09951 C 4 -- C 5 1.05 1.41907 C 6 -- C 9 0.95 1.45425 C 6 -- C 7 0.88 1.47263 C 1 -- C 5 0.86 1.48078 C 3 -- C 10 0.80 1.49119 C 4 -- C 9 0.76 1.51509 C 2 -- C 3 0.77 1.53019 C 1 -- C 7 0.72 1.54116 C 8 -- C 10 0.74 1.54684 C 2 -- C 8 0.68 1.54800 C 1 -- C 2 0.54 1.63207 C 7 -- C 8 0.53 1.64913 C 9 -- C 10 0.43 1.70482 C 3 -- C 4 0.26 1.90521 C 3 -- C 8 -0.33 2.14929 H 2 -- C 4 -0.14 2.16772 C 2 -- C 10 -0.34 2.17263 H 8 -- C 5 -0.13 2.17690 H 9 -- C 6 -0.12 2.18678 H 10 -- C 5 -0.12 2.19087 H 1 -- C 9 -0.13 2.19120 H 3 -- C 6 -0.12 2.19335 H 1 -- C 7 -0.13 2.20263 H 2 -- C 1 -0.14 2.21319 H 9 -- C 4 -0.13 2.21996 H 8 -- C 9 -0.13 2.24150 H 10 -- C 7 -0.12 2.24194 H 3 -- C 1 -0.12 2.24580 C 2 -- C 7 -0.33 2.25133 C 1 -- C 8 -0.34 2.25503 H 5 -- C 3 -0.10 2.29528 H 7 -- C 3 -0.10 2.29762 H 4 -- C 10 -0.10 2.30394 H 6 -- C 10 -0.10 2.32355 H 10 -- C 2 -0.08 2.32953 H 7 -- C 8 -0.09 2.33731 C 4 -- C 10 -0.27 2.34077 H 5 -- C 1 -0.11 2.34392 H 3 -- C 8 -0.08 2.34877 C 3 -- C 9 -0.26 2.35273 H 6 -- C 2 -0.09 2.35492 H 5 -- C 8 -0.08 2.36088 H 4 -- C 2 -0.09 2.36384 H 7 -- C 9 -0.10 2.36697 H 9 -- C 10 -0.08 2.36916 C 7 -- C 9 -0.23 2.38500 C 1 -- C 4 -0.23 2.39751 H 4 -- C 7 -0.09 2.40110 C 6 -- C 8 -0.21 2.44842 C 6 -- C 10 -0.21 2.45498 C 2 -- C 5 -0.21 2.45973 C 4 -- C 6 -0.19 2.46631 C 5 -- C 9 -0.19 2.46670 H 3 -- H 10 -0.05 2.48581 H 8 -- H 9 -0.05 2.49386 C 1 -- C 6 -0.17 2.49882 H 2 -- H 8 -0.05 2.51110 H 1 -- H 9 -0.04 2.51183 C 5 -- C 7 -0.16 2.51196 H 2 -- H 10 -0.04 2.51916 H 1 -- H 3 -0.04 2.52735 C 3 -- C 5 -0.16 2.52757 C 7 -- C 10 -0.19 2.52892 H 2 -- H 4 -0.02 2.54169 H 8 -- C 3 -0.04 2.54914 C 1 -- C 3 -0.19 2.54998 H 6 -- C 4 -0.07 2.56504 C 8 -- C 9 -0.18 2.57016 H 7 -- H 9 -0.03 2.59291 H 5 -- H 10 -0.03 2.61697 C 2 -- C 4 -0.16 2.65797 C 5 -- C 6 0.01 2.65799 H 3 -- H 4 -0.02 2.70009 H 4 -- H 7 -0.03 2.70614 H 5 -- H 6 -0.03 2.75121 H 6 -- H 7 -0.02 2.77759 H 6 -- H 8 -0.01 2.81048 H 3 -- H 6 -0.00 2.81388 C 1 -- C 9 -0.05 2.82057 H 4 -- H 5 -0.02 2.82827 C 4 -- C 7 -0.03 2.85312 H 9 -- H 10 0.00 2.89681 C 1 -- C 10 0.00 2.93254 C 3 -- C 7 0.00 2.98046 C 2 -- C 9 0.01 2.99816 ====================================================================== Writing analysis data to qge.castep_bin Writing model to qge.check A BibTeX formatted list of references used in this run has been written to qge.bib Initialisation time = 1.74 s Calculation time = 2.01 s Finalisation time = 0.07 s Total time = 3.82 s Peak Memory Use = 377340 kB Overall parallel efficiency rating: Poor (39%) Data was distributed by:- G-vector (10-way); efficiency rating: Poor (39%) Parallel notes: 1) Calculation only took 3.8 s, so efficiency estimates may be inaccurate.