Job started on host Harish at Thu Jan 28 04:51:41 2021 +-------------------------------------------------+ | | | 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 | | | +-------------------------------------------------+ | | | Materials Studio CASTEP version 2017 | | 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 | | | | Copyright (c) 2000 - 2016 | | | | 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 | | | +-------------------------------------------------+ This version was compiled for x86_64-windows-msvc2008 on May 05 2016 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV Identity difference: 4.10E-04 ============================================================ | Pseudopotential Report - Date of generation 28-01-2021 | ------------------------------------------------------------ | Element: O Ionic charge: 6.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.881 | | 2p 4.000 -0.332 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.881 1.100 qc 0 | | 2 0 0.250 1.100 qc 0 | | 3 1 -0.332 1.100 qc 0 | | 4 1 0.250 1.100 qc 0 | | loc 2 0.000 1.100 pn 0 | | | | Augmentation charge Rinner = 0.769 | | Partial core correction Rc = 0.769 | ------------------------------------------------------------ | "2|1.1|14|18|21|20UU:21UU(qc=7)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV --------------------------------------- AE eigenvalue nl 10 = -18.91475256 AE eigenvalue nl 20 = -0.88057101 AE eigenvalue nl 21 = -0.33186952 --------------------------------------- PS eigenvalue nl 20 = -0.88059206 PS eigenvalue nl 21 = -0.33182157 --------------------------------------- Maximum eigenvalue error: 4.80E-05 Derived cutoff energies: C= 14 M= 17 F= 20 E= 22 *************************************** Atomic calculation performed for Ti: 1s2 2s2 2p6 3s2 3p6 3d2 4s2 Converged in 79 iterations to an ae energy of -23226.658 eV Identity difference: 7.37E-03 ============================================================ | Pseudopotential Report - Date of generation 28-01-2021 | ------------------------------------------------------------ | Element: Ti Ionic charge: 12.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3s 2.000 -2.302 | | 3p 6.000 -1.428 | | 4s 2.000 -0.164 | | 3d 2.000 -0.157 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -2.302 1.793 qc 0 | | 2 0 -0.164 1.793 qc 0 | | 3 0 0.250 1.793 qc 0 | | 4 1 -1.428 1.793 qc 0 | | 5 1 0.250 1.793 qc 0 | | 6 2 -0.157 1.793 qc 0 | | 7 2 0.250 1.793 qc 0 | | loc 3 0.000 1.793 pn 0 | | | | Augmentation charge Rinner = 1.263 | | Partial core correction Rc = 1.263 | ------------------------------------------------------------ | "3|1.8|10|12|14|30U:40UU:31UU:32UU(qc=5.5)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for Ti: 1s2 2s2 2p6 3s2 3p6 3d2 4s2 Converged in 79 iterations to an ae energy of -23226.658 eV --------------------------------------- AE eigenvalue nl 10 = -178.92794418 AE eigenvalue nl 20 = -19.73204424 AE eigenvalue nl 21 = -16.32622453 AE eigenvalue nl 30 = -2.30173789 AE eigenvalue nl 31 = -1.42811001 AE eigenvalue nl 32 = -0.15651121 AE eigenvalue nl 40 = -0.16415844 --------------------------------------- PS eigenvalue nl 30 = -2.30160647 PS eigenvalue nl 31 = -1.42799454 PS eigenvalue nl 32 = -0.15643340 PS eigenvalue nl 40 = -0.16414548 --------------------------------------- Maximum eigenvalue error: 1.31E-04 Derived cutoff energies: C= 9 M= 12 F= 12 E= 14 *************************************** Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -432.2435 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 32 iterations to a total energy of -1586.9574 eV Calculation not parallelised. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : TiO2_anatase.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on unlimited duration calculation timing information : on memory usage estimate : 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 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 (45141449) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof 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 : 489.8000 eV size of standard grid : 1.5000 size of fine gmax : 17.0074 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 48.00 net charge of system : 0.000 treating system as non-spin-polarized number of bands : 29 ********************* Electronic Minimization Parameters ********************** Method: Treating system as metallic with density mixing treatment of electrons, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.4138E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.2721E-13 eV periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 489.8 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) -1.8880000 1.8880000 4.7430000 0.0000000 1.6639792 0.6623640 1.8880000 -1.8880000 4.7430000 1.6639792 0.0000000 0.6623640 1.8880000 1.8880000 -4.7430000 1.6639792 1.6639792 -0.0000000 Lattice parameters(A) Cell Angles a = 5.442898 alpha = 139.407527 b = 5.442898 beta = 139.407527 c = 5.442898 gamma = 58.753999 Current cell volume = 67.626529 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 6 Total number of species in cell = 2 Max number of any one species = 4 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.208000 0.208000 0.000000 x x O 2 0.958000 0.458000 0.500000 x x O 3 0.542000 1.042000 0.500000 x x O 4 0.792000 0.792000 1.000000 x x Ti 1 0.000000 0.000000 0.000000 x x Ti 2 0.750000 0.250000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Ti 47.9000015 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Ti 0.3020000 Isotope 47 Files used for pseudopotentials: O 2|1.1|14|18|21|20UU:21UU(qc=7)[] Ti 3|1.8|10|12|14|30U:40UU:31UU:32UU(qc=5.5)[] ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 7 with an offset of 0.000 0.000 0.000 Number of kpoints used = 75 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.368605E-14 ANG Number of symmetry operations = 16 There are no ionic constraints specified or generated for this cell Point group of crystal = 15: D4h, 4/mmm, 4/m 2/m 2/m Space group of crystal = 141: I4_1/amd, I 4bw 2bw -1bw Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 3 Cell constraints are: 1 1 1 4 4 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 0.0 MB 0.0 MB | | BLAS internal memory storage 0.0 MB 0.0 MB | | Model and support data 110.3 MB 48.2 MB | | Electronic energy minimisation requirements 122.6 MB 0.0 MB | | Force calculation requirements 3.5 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 232.9 MB 48.2 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.46549604E+003 0.00000000E+000 17.08 <-- SCF 1 -4.81010527E+003 7.20164625E+000 5.74348715E+001 35.84 <-- SCF 2 -4.96155960E+003 1.72598214E+000 2.52423874E+001 51.77 <-- SCF 3 -4.96527047E+003 1.91875970E+000 6.18479341E-001 70.48 <-- SCF 4 -4.95824266E+003 5.22182134E+000 -1.17130261E+000 88.02 <-- SCF 5 -4.95582051E+003 4.29296013E+000 -4.03691786E-001 105.81 <-- SCF 6 -4.95559077E+003 4.66985342E+000 -3.82887547E-002 126.59 <-- SCF 7 -4.95561915E+003 4.73357069E+000 4.72928342E-003 146.95 <-- SCF 8 -4.95561156E+003 4.75094939E+000 -1.26567874E-003 165.83 <-- SCF 9 -4.95561173E+003 4.72190839E+000 2.85137997E-005 185.47 <-- SCF 10 -4.95561194E+003 4.73587679E+000 3.51371397E-005 202.98 <-- SCF 11 -4.95561198E+003 4.73426020E+000 7.00258172E-006 215.77 <-- SCF 12 -4.95561198E+003 4.73399674E+000 7.55922593E-007 227.86 <-- SCF 13 -4.95561198E+003 4.73434877E+000 -3.13542468E-007 237.64 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4955.611982133 eV Final free energy (E-TS) = -4955.611982133 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4955.611982133 eV Writing analysis data to TiO2_anatase.castep_bin Writing model to TiO2_anatase.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 0.00000 -0.00000 0.19168 * * O 2 0.00000 0.00000 0.19168 * * O 3 0.00000 0.00000 -0.19168 * * O 4 0.00000 -0.00000 -0.19168 * * Ti 1 0.00000 -0.00000 0.00000 * * Ti 2 0.00000 0.00000 0.00000 * * * ****************************************************** Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -432.2435 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 32 iterations to a total energy of -1586.9574 eV Charge spilling parameter for spin component 1 = 0.14% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== O 1 1.85 4.82 0.00 0.00 6.66 -0.66 O 2 1.85 4.82 0.00 0.00 6.66 -0.66 O 3 1.85 4.82 0.00 0.00 6.66 -0.66 O 4 1.85 4.82 0.00 0.00 6.66 -0.66 Ti 1 2.26 6.29 2.13 0.00 10.68 1.32 Ti 2 2.26 6.29 2.13 0.00 10.68 1.32 ============================================================== Bond Population Length (A) ============================================================ O 4 -- Ti 2 0.71 1.92958 O 1 -- Ti 2 0.71 1.92958 O 2 -- Ti 1 0.71 1.92958 O 3 -- Ti 1 0.71 1.92958 O 3 -- Ti 2 0.23 1.97309 O 2 -- Ti 2 0.23 1.97309 O 4 -- Ti 1 0.23 1.97309 O 1 -- Ti 1 0.23 1.97309 O 1 -- O 3 -0.12 2.45849 O 2 -- O 4 -0.12 2.45849 ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) Spin (hbar/2) =================================================== O 1 -0.29 0.00 O 2 -0.29 0.00 O 3 -0.29 0.00 O 4 -0.29 0.00 Ti 1 0.58 0.00 Ti 2 0.58 0.00 =================================================== Writing analysis data to TiO2_anatase.castep_bin Writing model to TiO2_anatase.check A BibTeX formatted list of references used in this run has been written to TiO2_anatase.bib Initialisation time = 14.56 s Calculation time = 227.97 s Finalisation time = 0.34 s Total time = 242.88 s