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小木蟲論壇-學術科研互動平臺 » 計算模擬區(qū) » 第一性原理 » MS » 計算聲子譜問題
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hunter2010鐵桿木蟲 (著名寫手)
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計算聲子譜問題 已有2人參與
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計算的是系統(tǒng)自帶的SNO2結構，已經(jīng)計算幾何優(yōu)化，計算精度ultrafine。望大俠指出，該如何調整。 計算參數(shù)：task : Phonon continuation : default comment : CASTEP calculation from Materials Studio xc_functional : PBE spin_polarized : false opt_strategy : Default page_wvfns : 0 cut_off_energy : 380.000000000000000 grid_scale : 2.000000000000000 fine_grid_scale : 3.000000000000000 finite_basis_corr : 0 elec_energy_tol : 1.000000000000000e-010 elec_eigenvalue_tol : 1.000000000000000e-009 max_scf_cycles : 100 fix_occupancy : true metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_charge_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 0 num_dump_cycles : 0 calculate_stress : false calculate_ELF : false popn_calculate : false calculate_hirshfeld : false calculate_densdiff : false phonon_sum_rule_method : reciprocal phonon_calc_lo_to_splitting : true born_charge_sum_rule : true backup_interval : 900 phonon_energy_tol : 1.000000000000000e-005 phonon_fine_method : interpolate phonon_force_constant_cutoff : 9.790251553052968 ang phonon_max_cycles : 100 bs_max_iter : 250 bs_max_cg_steps : 25 bs_eigenvalue_tol : 1.0e-9 pdos_calculate_weights : false bs_write_eigenvalues : false 計算結果報錯： This version was compiled for x86_64-windows-msvc2008 on Dec 04 2014 Code version: 6546 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Warning in parameters_validate: current value of ELEC_EIGENVALUE_TOL = 0.100000E-08eV is too large to achieve desired level of convergence of response properties. This may cause convergence failures and/or inaccuracy of results of PHONON calculations - recommend you use a smaller value, e.g. ELEC_EIGENVALUE_TOL = 0.375000E-10eV +-------------------------------------------------+ | | | D D D D F F F F F P P P P T T T T T | | D D F P P T | | D D F F F F P P P P T | | D D F P T | | D D D D F P T | | | +-------------------------------------------------+ | | | Welcome to Castep Linear Response (DFPT) | | | | Copyright (c) 2006 - 2014 | | | | Please cite the following publications in all | | work arising from your use of CASTEP LR. | | | | K. Refson, S. J. Clark and P. R. Tulip | | Variational density functional perturbation | | theory for dielectrics and lattice dynamics | | Phys. Rev. B 73(15), 155114 (2006) | +-------------------------------------------------+ Reading continuation data from model file SnO2_PhonDOS.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 24 iterations to a total energy of -419.8094 eV Pseudo atomic calculation performed for Sn 5s2 5p2 Converged in 17 iterations to a total energy of -90.8534 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run with ground state wavefunction. Continuing from previous run with ground state density. Info: BACKUP_INTERVAL modified from 0 to 900 Info: ELEC_ENERGY_TOL modified from 0.5000000000000000E-06 eV to 0.1000000000000000E-09 eV Info: ELEC_EIGENVALUE_TOL modified from 0.1875000000000000E-06 eV to 0.1000000000000000E-08 eV Info: BS_MAX_ITER modified from 60 to 250 Info: BS_EIGENVALUE_TOL modified from 0.1000000000000000E-05 eV to 0.1000000000000000E-08 eV Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_MAX_CYCLES modified from 50 to 100 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.000000000000000 A to 9.790251553052968 A Info: PHONON_FINE_METHOD modified from NONE to interpolate WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation. Calculation not parallelised. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : SnO2_PhonDOS.check write checkpoint data to : SnO2_PhonDOS.check type of calculation : phonon calculation 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 final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : 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 : 92119818 data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off relativistic treatment : Koelling-Harmon DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 380.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 29.9607 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 32.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 16.00 number of down spins : 16.00 treating system as non-spin-polarized number of bands : 16 ********************* 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-09 eV eigen-energy convergence tolerance : 0.1000E-08 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 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 : 380.0 eV charge density mixing g-vector : 1.500 1/A ****************************** Phonon Parameters ****************************** phonon calculation method : linear response phonon convergence tolerance : 0.1000E-04 eV/A**2 max. number of phonon cycles : 100 max. number of phonon CG steps : 0 convergence tolerance window : 2 cycles DFPT solver method : AllBands (Gonze variational method) preconditioning scheme : TPA fine phonon calculation method : interpolation non-periodic force constant method : Weighted cumulant sum force constant cutoff scale factor : 1.0000 LO/TO splitting term : included acoustic phonon sum rule : correct D(q) in recip-space Born effective charges : calculated Born charge sum rule : explicitly enforced Raman intensities : not calculated phonon k-points : use reduced set phonon DOS : not calculated backups results every : 900 seconds band convergence tolerance : 0.1000E-08 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.9000258 0.0000000 0.0000000 1.2822760 0.0000000 0.0000000 0.0000000 4.9000258 0.0000000 0.0000000 1.2822760 0.0000000 0.0000000 0.0000000 3.2846703 0.0000000 0.0000000 1.9128816 Lattice parameters(A) Cell Angles a = 4.900026 alpha = 90.000000 b = 4.900026 beta = 90.000000 c = 3.284670 gamma = 90.000000 Current cell volume = 78.865764 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 0.306711 0.306711 0.000000 x x O 2 -0.306711 -0.306711 0.000000 x x O 3 0.193289 0.806711 0.500000 x x O 4 0.806711 0.193289 0.500000 x x Sn 1 0.000000 0.000000 0.000000 x x Sn 2 0.500000 0.500000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Sn 118.6900024 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Sn 1.0000000 No Isotope Defined Files used for pseudopotentials: O O_00PBE_OP.recpot Sn Sn_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 4 with an offset of 0.000 0.000 0.000 Number of kpoints used = 6 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.188002E-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 = 136: P4_2/mnm, -P 4n 2n Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 3 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 PROCESS --------------+ | Memory Disk | | Model and support data 26.6 MB 0.0 MB | | Electronic energy minimisation requirements 8.9 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 35.5 MB 0.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.90464667E+003 1.06 <-- SCF 1 -1.90464656E+003 -1.82172475E-005 1.89 <-- SCF 2 -1.90464656E+003 1.87741413E-010 2.70 <-- SCF 3 -1.90464656E+003 -5.83616063E-009 3.54 <-- SCF 4 -1.90464656E+003 6.15299441E-010 4.34 <-- SCF 5 -1.90464656E+003 1.19876082E-010 5.15 <-- SCF 6 -1.90464656E+003 4.70481399E-012 5.91 <-- SCF 7 -1.90464656E+003 1.30188004E-011 6.77 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -1904.646563048 eV (energy not corrected for finite basis set) Writing analysis data to SnO2_PhonDOS.castep_bin Writing model to SnO2_PhonDOS.check *********************** Forces *********************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 0.16107 0.16107 0.00000 * * O 2 -0.16107 -0.16107 0.00000 * * O 3 -0.16107 0.16107 -0.00000 * * O 4 0.16107 -0.16107 -0.00000 * * Sn 1 0.00000 0.00000 0.00000 * * Sn 2 0.00000 0.00000 0.00000 * * * ****************************************************** ???????????????????????????????????????????????????????????????????????????????? ? ? ? *ERROR* in PHONON calculation: Prerequisite GEOMETRY OPTIMISATION ? ? has not been performed or is not converged to sufficient accuracy. ? ? ? ? Maximum force |F|max = 0.2278 eV/A ? ? Parameter GEOM_FORCE_TOL = 0.5000E-01 eV/A ? ? ? ? This could be because of any of the following ? ? (a) No geometry optimisation was performed ? ? (b) A geometry optimisation failed to converge ? ? (c) An error was made copying the optimised geometry to this .cell file ? ? (d) Cutoff, k-point sampling or other convergence parameter differ ? ? from the geometry optimisation run to this one. ? ? Please check your input parameters and if necessary run or re-run a ? ? geometry optimisation calculation. ? ? ? ? Alternatively increase value of GEOM_FORCE_TOL to 0.2278 or greater ? ? to allow this run to proceed at risk of inaccurate phonon frequencies. ? ? ? ? Typically a force tolerance convergence of 0.025 eV/A is necessary to ? ? obtain well converged phonon frequencies althout a smaller value can be ? ? required in the presence of weak forces, e.g. in molecular crystals ? ? ? ???????????????????????????????????????????????????????????????????????????????? ERROR: Phonon run aborted because of unoptimised geometry. See SnO2_PhonDOS.castep for more details Current trace stack: phonon_check_geometry phonon_calculate castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 |
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