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yizhimantou木虫 (正式写手)
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[求助]
CASTEP建模计算求助：关于氮化铜计算
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跪求大家帮忙： 下面是氮化铜晶格结构和我自己创建的模型 但是计算Energy的时候总是fail，出来的文件是这样的。求求大家帮帮我，我是外行，只想算一下氮化铜的晶格热容和极化率。 +-------------------------------------------------+ | | | 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 4.3 | | 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 Mar 27 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for N 2s2 2p3 Converged in 21 iterations to a total energy of -261.7138 eV Pseudo atomic calculation performed for Cu 3d10 4s1 Converged in 22 iterations to a total energy of -1024.5917 eV Calculation parallelised over 1 nodes. K-points are distributed over 1 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : copper_nitride_cell.check type of calculation : single point energy 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 (160054171) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 550.0000 eV size of standard grid : 1.5000 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 38.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 19.00 number of down spins : 19.00 treating system as non-spin-polarized number of bands : 23 ********************* 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 : 0.3478E-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 : 0.3478E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.9101625 0.0000000 0.0000000 1.6068860 0.0000000 0.0000000 0.0000000 3.9101625 0.0000000 0.0000000 1.6068860 0.0000000 0.0000000 0.0000000 3.9101625 0.0000000 0.0000000 1.6068860 Lattice parameters(A) Cell Angles a = 3.910163 alpha = 90.000000 b = 3.910163 beta = 90.000000 c = 3.910163 gamma = 90.000000 Current cell volume = 59.783925 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 4 Total number of species in cell = 2 Max number of any one species = 3 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.000000 0.000000 0.000000 x x Cu 1 0.500000 0.000000 0.000000 x x Cu 2 0.000000 0.500000 0.000000 x x Cu 3 0.000000 0.000000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU N 14.0070000 Cu 63.5460014 Electric Quadrupole Moment (Barn) N 0.0201000 Isotope 14 Cu -0.2110000 Isotope 63 Files used for pseudopotentials: N N_00.recpot Cu Cu_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 4 Number of kpoints used = 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.375000 0.375000 0.375000 0.1250000 + + 2 0.375000 0.375000 0.125000 0.3750000 + + 3 0.375000 0.125000 0.125000 0.3750000 + + 4 0.125000 0.125000 0.125000 0.1250000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 5 Cell constraints are: 1 1 1 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 18.2 MB 0.0 MB | | Electronic energy minimisation requirements 5.0 MB 2.5 MB | | ----------------------------- | | Approx. total storage required per node 23.2 MB 2.5 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 -1.50620735E+003 5.21375836E+001 1.53 <-- SCF 1 -3.16751168E+003 5.19660561E+000 4.15326082E+002 3.20 <-- SCF 2 -3.34214349E+003 -2.18938576E+000 4.36579535E+001 5.36 <-- SCF 3 -3.35742851E+003 -3.07065621E+000 3.82125433E+000 7.38 <-- SCF 4 -3.35818972E+003 -3.05616622E+000 1.90302685E-001 9.16 <-- SCF 5 -3.35516693E+003 -2.75535122E+000 -7.55697550E-001 11.12 <-- SCF 6 -3.35496997E+003 -3.09791120E+000 -4.92394851E-002 13.31 <-- SCF 7 -3.35495173E+003 -3.09269956E+000 -4.56021887E-003 15.39 <-- SCF 8 -3.35494823E+003 -3.06693437E+000 -8.74975711E-004 17.62 <-- SCF 9 -3.35494808E+003 -3.06596429E+000 -3.90918949E-005 19.50 <-- SCF 10 -3.35494807E+003 -3.06342688E+000 -1.41627112E-006 20.92 <-- SCF 11 -3.35494807E+003 -3.06296057E+000 2.16867624E-007 22.30 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -3354.948071284 eV Final free energy (E-TS) = -3354.948071284 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -3354.948071284 eV ************** Symmetrised Forces *************** * * * Cartesian components (eV/A) * * --------------------------------------------- * * x y z * * * * N 1 0.00000 0.00000 0.00000 * * Cu 1 0.00000 0.00000 0.00000 * * Cu 2 0.00000 0.00000 0.00000 * * Cu 3 0.00000 0.00000 0.00000 * * * ************************************************* Writing model to copper_nitride_cell.check Writing analysis data to copper_nitride_cell.castep_bin Initialisation time = 0.81 s Calculation time = 22.14 s Finalisation time = 0.08 s Total time = 23.03 s  氮化铜晶格结构  castep建模 |
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