Job started on host Harish at Sun Jan 24 23:55:27 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 24-01-2021 | ------------------------------------------------------------ | 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 Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 Converged in 144 iterations to an ae energy of -45030.710 eV Identity difference: 5.23E-04 ============================================================ | Pseudopotential Report - Date of generation 24-01-2021 | ------------------------------------------------------------ | Element: Cu Ionic charge: 11.00 Level of theory: PBE | | Atomic Solver: Koelling-Harmon | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3d 10.000 -0.185 | | 4s 1.000 -0.169 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.169 1.996 qc 0 | | 2 0 0.250 1.996 qc 0 | | 3 1 0.000 1.996 qc 0 | | 4 1 0.250 1.996 qc 0 | | 5 2 -0.185 1.996 qc 0 | | 6 2 0.250 1.996 qc 0 | | loc 3 0.000 2.206 pn 0 | | | | Augmentation charge Rinner = 0.999 | | Partial core correction Rc = 0.999 | ------------------------------------------------------------ | "3|2.2|2|1|10|13|15|40UU:41UU:32UU(qc=6)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for Cu: 1s2 2s2 2p6 3s2 3p6 3d10 4s1 Converged in 144 iterations to an ae energy of -45030.710 eV --------------------------------------- AE eigenvalue nl 10 = -325.27407816 AE eigenvalue nl 20 = -39.04519067 AE eigenvalue nl 21 = -33.69829316 AE eigenvalue nl 30 = -4.21529652 AE eigenvalue nl 31 = -2.65124927 AE eigenvalue nl 32 = -0.18517456 AE eigenvalue nl 40 = -0.16941650 --------------------------------------- PS eigenvalue nl 32 = -0.18511619 PS eigenvalue nl 40 = -0.16944107 --------------------------------------- Maximum eigenvalue error: 5.84E-05 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 Cu 3d10 4s1 Converged in 50 iterations to a total energy of -1676.8547 eV Calculation not parallelised. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : CuO.check type of calculation : single point energy stress calculation : off density difference calculation : on 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 (235527640) 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 : 34.00 net charge of system : 0.000 treating system as non-spin-polarized number of bands : 21 ********************* 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 : 0.3810E-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) 2.2945935 -1.7050000 -0.3839833 1.3691282 -1.8425763 0.0000000 2.2945935 1.7050000 -0.3839833 1.3691282 1.8425763 0.0000000 0.0000000 0.0000000 5.1080000 0.2058427 0.0000000 1.2300676 Lattice parameters(A) Cell Angles a = 2.884376 alpha = 97.650225 b = 2.884376 beta = 97.650225 c = 5.108000 gamma = 72.472435 Current cell volume = 39.967871 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 4 Total number of species in cell = 2 Max number of any one species = 2 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.584000 -0.584000 0.250000 x x O 2 -0.584000 0.584000 -0.250000 x x Cu 1 -0.000000 0.500000 0.000000 x x Cu 2 -0.500000 0.000000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Cu 63.5460014 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Cu -0.2200000 Isotope 63 Files used for pseudopotentials: O 2|1.1|14|18|21|20UU:21UU(qc=7)[] Cu 3|2.2|2|1|10|13|15|40UU:41UU:32UU(qc=6)[] ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 7 7 4 with an offset of 0.000 0.000 0.000 Number of kpoints used = 56 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.458919E-15 ANG Number of symmetry operations = 4 There are no ionic constraints specified or generated for this cell Point group of crystal = 5: C2h, 2/m, 2/m Space group of crystal = 15: C2/c, -C 2yc Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 2 Cell constraints are: 1 1 3 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 56.5 MB 12.6 MB | | Electronic energy minimisation requirements 40.2 MB 0.0 MB | | Force calculation requirements 1.0 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 96.7 MB 12.6 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 -3.79337934E+003 0.00000000E+000 13.08 <-- SCF 1 -4.14910224E+003 9.36763025E+000 8.89307245E+001 16.03 <-- SCF 2 -4.23993614E+003 6.39154378E+000 2.27084746E+001 18.84 <-- SCF 3 -4.24482503E+003 6.27656870E+000 1.22222369E+000 21.14 <-- SCF 4 -4.24380675E+003 3.98131073E+000 -2.54570511E-001 23.52 <-- SCF 5 -4.23872322E+003 4.59656546E+000 -1.27088194E+000 25.97 <-- SCF 6 -4.23885382E+003 4.70183159E+000 3.26478314E-002 28.52 <-- SCF 7 -4.23885423E+003 4.69337433E+000 1.03989349E-004 31.00 <-- SCF 8 -4.23885424E+003 4.71296202E+000 2.82212583E-006 33.45 <-- SCF 9 -4.23885426E+003 4.71551858E+000 3.70021620E-006 35.83 <-- SCF 10 -4.23885431E+003 4.72004539E+000 1.36132246E-005 38.00 <-- SCF 11 -4.23885430E+003 4.71580399E+000 -3.56215356E-006 39.56 <-- SCF 12 -4.23885430E+003 4.71560020E+000 3.48939941E-007 41.09 <-- SCF 13 -4.23885430E+003 4.71590330E+000 -9.68679953E-008 42.59 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -4238.844906224 eV Final free energy (E-TS) = -4238.854298262 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -4238.849602243 eV Writing analysis data to CuO.castep_bin Writing model to CuO.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 0.00000 0.20935 0.00000 * * O 2 0.00000 -0.20935 0.00000 * * Cu 1 0.00000 0.00000 0.00000 * * Cu 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 Cu 3d10 4s1 Converged in 50 iterations to a total energy of -1676.8547 eV Charge spilling parameter for spin component 1 = 0.14% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== O 1 1.88 4.77 0.00 0.00 6.65 -0.65 O 2 1.88 4.77 0.00 0.00 6.65 -0.65 Cu 1 0.52 0.37 9.45 0.00 10.35 0.65 Cu 2 0.52 0.37 9.45 0.00 10.35 0.65 ============================================================== Bond Population Length (A) ============================================================ O 2 -- Cu 1 0.52 1.94698 O 1 -- Cu 2 0.52 1.94698 O 2 -- Cu 2 0.52 1.94698 O 1 -- Cu 1 0.52 1.94698 O 1 -- O 2 -0.13 2.61746 ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) Spin (hbar/2) =================================================== O 1 -0.31 0.00 O 2 -0.31 0.00 Cu 1 0.31 0.00 Cu 2 0.31 0.00 =================================================== Writing analysis data to CuO.castep_bin Writing model to CuO.check A BibTeX formatted list of references used in this run has been written to CuO.bib Initialisation time = 11.97 s Calculation time = 31.69 s Finalisation time = 0.11 s Total time = 43.77 s