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Job started on host PC-200805140958 at Wed Mar 16 16:48:47 2011 +-------------------------------------------------+ | | | 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 Materials Studio CASTEP version 4.4 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, 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 | | | | Copyright (c) 2000 - 2008 | | | | 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 win32 on Nov 13 2008 License checkout of MS_castep successful Info: number of up-spin electrons is equal to the number of down-spins and spin_polarized=true - consider setting spin_polarized=false. Pseudo atomic calculation performed for C 2s2 2p2 Converged in 18 iterations to a total energy of -145.8269 eV Calculation parallelised over 2 nodes. K-points are distributed over 2 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : graphene_optimize_0_0_-1_.check type of calculation : geometry optimization stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off output length unit : A output mass unit : amu output time unit : ps output charge unit : e 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 wavefunctions paging : none random number generator seed : randomised (164850375) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 400.0000 eV size of standard grid : 2.0000 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 128.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 64.00 number of down spins : 64.00 treating system as spin-polarized number of bands : 77 ********************* 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. : 0.1000E-05 eV eigen-energy convergence tolerance : 0.4156E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.4156E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 spin density mixing amplitude : 2.000 cut-off energy for mixing : 400.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 100 estimated bulk modulus : 500.0 GPa estimated line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.5291692 4.9243181 0.0000000 0.7366703 0.0000000 0.0000000 0.0000000 9.8486362 0.0000000 -0.3683351 0.6379752 0.0000000 0.0000000 0.0000000 15.0000000 0.0000000 0.0000000 0.4188790 Lattice parameters(A) Cell Angles a = 9.848636 alpha = 90.000000 b = 9.848636 beta = 90.000000 c = 15.000000 gamma = 60.000000 Current cell volume = 1260.010268 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 32 Total number of species in cell = 1 Max number of any one species = 32 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.000000 0.000000 0.000000 x x C 2 0.083333 0.083333 0.000000 x x C 3 0.250000 0.000000 0.000000 x x C 4 0.333333 0.083333 0.000000 x x C 5 0.500000 0.000000 0.000000 x x C 6 0.583333 0.083333 0.000000 x x C 7 0.750000 0.000000 0.000000 x x C 8 0.833333 0.083333 0.000000 x x C 9 0.000000 0.250000 0.000000 x x C 10 0.083333 0.333333 0.000000 x x C 11 0.250000 0.250000 0.000000 x x C 12 0.333333 0.333333 0.000000 x x C 13 0.500000 0.250000 0.000000 x x C 14 0.583333 0.333333 0.000000 x x C 15 0.750000 0.250000 0.000000 x x C 16 0.833333 0.333333 0.000000 x x C 17 0.000000 0.500000 0.000000 x x C 18 0.083333 0.583333 0.000000 x x C 19 0.250000 0.500000 0.000000 x x C 20 0.333333 0.583333 0.000000 x x C 21 0.500000 0.500000 0.000000 x x C 22 0.583333 0.583333 0.000000 x x C 23 0.750000 0.500000 0.000000 x x C 24 0.833333 0.583333 0.000000 x x C 25 0.000000 0.750000 0.000000 x x C 26 0.083333 0.833333 0.000000 x x C 27 0.250000 0.750000 0.000000 x x C 28 0.333333 0.833333 0.000000 x x C 29 0.500000 0.750000 0.000000 x x C 30 0.583333 0.833333 0.000000 x x C 31 0.750000 0.750000 0.000000 x x C 32 0.833333 0.833333 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 Electric Quadrupole Moment (Barn) C 1.0000000 No Isotope Defined Files used for pseudopotentials: C C_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 7 7 1 Number of kpoints used = 25 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.428571 0.428571 0.000000 0.0408163 + + 2 0.428571 0.285714 0.000000 0.0408163 + + 3 0.428571 0.142857 0.000000 0.0408163 + + 4 0.428571 0.000000 0.000000 0.0408163 + + 5 0.428571 -0.142857 0.000000 0.0408163 + + 6 0.428571 -0.285714 0.000000 0.0408163 + + 7 0.428571 -0.428571 0.000000 0.0408163 + + 8 0.285714 0.428571 0.000000 0.0408163 + + 9 0.285714 0.285714 0.000000 0.0408163 + + 10 0.285714 0.142857 0.000000 0.0408163 + + 11 0.285714 0.000000 0.000000 0.0408163 + + 12 0.285714 -0.142857 0.000000 0.0408163 + + 13 0.285714 -0.285714 0.000000 0.0408163 + + 14 0.285714 -0.428571 0.000000 0.0408163 + + 15 0.142857 0.428571 0.000000 0.0408163 + + 16 0.142857 0.285714 0.000000 0.0408163 + + 17 0.142857 0.142857 0.000000 0.0408163 + + 18 0.142857 0.000000 0.000000 0.0408163 + + 19 0.142857 -0.142857 0.000000 0.0408163 + + 20 0.142857 -0.285714 0.000000 0.0408163 + + 21 0.142857 -0.428571 0.000000 0.0408163 + + 22 0.000000 0.428571 0.000000 0.0408163 + + 23 0.000000 0.285714 0.000000 0.0408163 + + 24 0.000000 0.142857 0.000000 0.0408163 + + 25 0.000000 0.000000 0.000000 0.0204082 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Centre of mass is NOT constrained Number of cell constraints= 6 Cell constraints are: 0 0 0 0 0 0 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 936.0 MB 143.8 MB | | Electronic energy minimisation requirements 831.8 MB 699.8 MB | | ----------------------------- | | Approx. total storage required per node 1767.7 MB 843.6 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv electronic_initialise electronic_minimisation check_elec_ground_state castep Out of RAM for coeffs in wave_allocate_wv Current trace stack: wave_allocate_wv electronic_initialise electronic_minimisation check_elec_ground_state castep forrtl: severe (47): write to READONLY file, unit 60, file C:\DOCUME~1\ALLUSE~1\APPLIC~1\Accelrys\MATERI~1\4.4\Gateway\root_default\dsd\jobs\FFI17\killfile Image PC Routine Line Source castepexe_mpi.exe 010704B6 Unknown Unknown Unknown castepexe_mpi.exe 0106DB85 Unknown Unknown Unknown castepexe_mpi.exe 0101E3DC Unknown Unknown Unknown castepexe_mpi.exe 0101DF15 Unknown Unknown Unknown castepexe_mpi.exe 00FECA36 Unknown Unknown Unknown castepexe_mpi.exe 00441DE0 Unknown Unknown Unknown castepexe_mpi.exe 0045D31C Unknown Unknown Unknown castepexe_mpi.exe 0071C977 Unknown Unknown Unknown castepexe_mpi.exe 0086A307 Unknown Unknown Unknown castepexe_mpi.exe 0083500F Unknown Unknown Unknown castepexe_mpi.exe 00B2A0A0 Unknown Unknown Unknown castepexe_mpi.exe 00B15353 Unknown Unknown Unknown castepexe_mpi.exe 0101D4BD Unknown Unknown Unknown castepexe_mpi.exe 00FC92D6 Unknown Unknown Unknown kernel32.dll 7C817077 Unknown Unknown Unknown MPI Application rank 0 exited before MPI_Finalize() with status 1 |
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