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fighting文金虫 (正式写手)
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[求助]
声子计算
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声子计算时提示电子特征值(elc-eigenvalue-tol)偏大怎么解决? 发自小木虫Android客户端 |
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mhslee
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5楼2018-08-29 10:25:34
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Job started on host D at Tue Mar 8 10:49:51 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 8.0 | | 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 | | | | Copyright (c) 2000 - 2014 | | | | 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 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 = 0.390244E-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 V4AlC3_PhonDOS.check Pseudo atomic calculation performed for N 2s2 2p3 Converged in 40 iterations to a total energy of -261.2702 eV Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 26 iterations to a total energy of -53.6177 eV Pseudo atomic calculation performed for Hf 5d2 6s2 Converged in 28 iterations to a total energy of -76.5904 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: CALCULATE_STRESS modified from T to F Info: CALCULATE_HIRSHFELD modified from T to F Info: BACKUP_INTERVAL modified from 0 to 900 Info: ELEC_ENERGY_TOL modified from 0.2000000000000000E-10 eV to 0.1000000000000000E-09 eV Info: ELEC_EIGENVALUE_TOL modified from 0.7804878048780487E-11 eV to 0.1000000000000000E-08 eV Info: POPN_CALCULATE modified from T to F Info: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_ENERGY_TOL modified from 0.1000000000000000E-04 eV/A**2 to 100000.0000000000 eV/A**2 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.000000000000000 A to 4.375620000000000 A Info: PHONON_FINE_METHOD modified from NONE to supercell Info: PHONON_METHOD modified from LINEARRESPONSE to finitedisplacement Info: PHONON_CALC_LO_TO_SPLITTING modified from T to F Info: CALCULATE_BORN_CHARGES modified from T to F Calculation parallelised over 24 processes. Data is distributed by G-vector(12-way) and k-point(2-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : V4AlC3_PhonDOS.check write checkpoint data to : V4AlC3_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 : 102435459 data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) 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 : 550.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 36.0447 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 68.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 34.00 number of down spins : 34.00 treating system as non-spin-polarized number of bands : 41 ********************* 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-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 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 : 550.0 eV charge density mixing g-vector : 1.500 1/A ****************************** Phonon Parameters ****************************** phonon calculation method : finite displacement finite displacement amplitude : 0.5292E-02 A fine phonon calculation method : supercell non-periodic force constant method : Weighted cumulant sum force constant cutoff scale factor : 1.0000 LO/TO splitting term : not included acoustic phonon sum rule : correct D(q) in recip-space Born effective charges : not calculated 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) 2.6915689 -1.5539780 0.0000000 2.3343952 -0.0000000 -0.0000000 0.0000000 3.1079560 0.0000000 1.1671976 2.0216455 -0.0000000 0.0000000 0.0000000 24.2068736 -0.0000000 -0.0000000 0.2595620 Lattice parameters(A) Cell Angles a = 3.107956 alpha = 90.000000 b = 3.107956 beta = 90.000000 c = 24.206874 gamma = 120.000000 Current cell volume = 202.497218 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 16 Total number of species in cell = 3 Max number of any one species = 8 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 N 2 0.000000 0.000000 0.500000 x x N 3 0.666667 0.333333 0.105985 x x N 4 -0.666667 -0.333333 0.605985 x x N 5 0.333333 0.666667 -0.105985 x x N 6 -0.333333 -0.666667 0.394015 x x Al 1 0.333333 0.666667 0.250000 x x Al 2 -0.333333 -0.666667 0.750000 x x Hf 1 0.333333 0.666667 0.054499 x x Hf 2 -0.333333 -0.666667 0.554499 x x Hf 3 0.666667 0.333333 -0.054499 x x Hf 4 -0.666667 -0.333333 0.445501 x x Hf 5 -0.000000 0.000000 0.156125 x x Hf 6 0.000000 0.000000 0.656125 x x Hf 7 0.000000 0.000000 -0.156125 x x Hf 8 -0.000000 0.000000 0.343875 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU N 14.0070000 Al 26.9820004 Hf 178.4900055 Electric Quadrupole Moment (Barn) N 0.0204400 Isotope 14 Al 0.1466000 Isotope 27 Hf 3.3650000 Isotope177 Files used for pseudopotentials: N N_00PBE_OP.recpot Al Al_00.recpot Hf Hf_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 10 10 2 with an offset of 0.050 0.050 0.000 Number of kpoints used = 14 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.569002E-14 ANG Number of symmetry operations = 24 There are no ionic constraints specified or generated for this cell Point group of crystal = 27: D6h, 6/mmm, 6/m 2/m 2/m Space group of crystal = 194: P6_3/mmc, -P 6c 2c 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 The requested supercell has been generated ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.0747066 -4.6619340 0.0000000 0.7781317 -0.0000000 -0.0000000 0.0000000 9.3238680 0.0000000 0.3890659 0.6738818 -0.0000000 0.0000000 0.0000000 24.2068736 -0.0000000 -0.0000000 0.2595620 Lattice parameters(A) Cell Angles a = 9.323868 alpha = 90.000000 b = 9.323868 beta = 90.000000 c = 24.206874 gamma = 120.000000 Current cell volume = 1822.474966 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 144 Total number of species in cell = 3 Max number of any one species = 72 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 N 2 0.000000 0.000000 0.500000 x x N 3 0.222222 0.111111 0.105985 x x N 4 0.111111 0.222222 0.605985 x x N 5 0.111111 0.222222 0.894015 x x N 6 0.222222 0.111111 0.394015 x x N 7 0.333333 0.000000 0.000000 x x N 8 0.333333 0.000000 0.500000 x x N 9 0.555556 0.111111 0.105985 x x N 10 0.444444 0.222222 0.605985 x x N 11 0.444444 0.222222 0.894015 x x N 12 0.555556 0.111111 0.394015 x x N 13 0.666667 0.000000 0.000000 x x N 14 0.666667 0.000000 0.500000 x x N 15 0.888889 0.111111 0.105985 x x N 16 0.777778 0.222222 0.605985 x x N 17 0.777778 0.222222 0.894015 x x N 18 0.888889 0.111111 0.394015 x x N 19 0.000000 0.333333 0.000000 x x N 20 0.000000 0.333333 0.500000 x x N 21 0.222222 0.444444 0.105985 x x N 22 0.111111 0.555556 0.605985 x x N 23 0.111111 0.555556 0.894015 x x N 24 0.222222 0.444444 0.394015 x x N 25 0.333333 0.333333 0.000000 x x N 26 0.333333 0.333333 0.500000 x x N 27 0.555556 0.444444 0.105985 x x N 28 0.444444 0.555556 0.605985 x x N 29 0.444444 0.555556 0.894015 x x N 30 0.555556 0.444444 0.394015 x x N 31 0.666667 0.333333 0.000000 x x N 32 0.666667 0.333333 0.500000 x x N 33 0.888889 0.444444 0.105985 x x N 34 0.777778 0.555556 0.605985 x x N 35 0.777778 0.555556 0.894015 x x N 36 0.888889 0.444444 0.394015 x x N 37 0.000000 0.666667 0.000000 x x N 38 0.000000 0.666667 0.500000 x x N 39 0.222222 0.777778 0.105985 x x N 40 0.111111 0.888889 0.605985 x x N 41 0.111111 0.888889 0.894015 x x N 42 0.222222 0.777778 0.394015 x x N 43 0.333333 0.666667 0.000000 x x N 44 0.333333 0.666667 0.500000 x x N 45 0.555556 0.777778 0.105985 x x N 46 0.444444 0.888889 0.605985 x x N 47 0.444444 0.888889 0.894015 x x N 48 0.555556 0.777778 0.394015 x x N 49 0.666667 0.666667 0.000000 x x N 50 0.666667 0.666667 0.500000 x x N 51 0.888889 0.777778 0.105985 x x N 52 0.777778 0.888889 0.605985 x x N 53 0.777778 0.888889 0.894015 x x N 54 0.888889 0.777778 0.394015 x x Al 1 0.111111 0.222222 0.250000 x x Al 2 0.222222 0.111111 0.750000 x x Al 3 0.444444 0.222222 0.250000 x x Al 4 0.555556 0.111111 0.750000 x x Al 5 0.777778 0.222222 0.250000 x x Al 6 0.888889 0.111111 0.750000 x x Al 7 0.111111 0.555556 0.250000 x x Al 8 0.222222 0.444444 0.750000 x x Al 9 0.444444 0.555556 0.250000 x x Al 10 0.555556 0.444444 0.750000 x x Al 11 0.777778 0.555556 0.250000 x x Al 12 0.888889 0.444444 0.750000 x x Al 13 0.111111 0.888889 0.250000 x x Al 14 0.222222 0.777778 0.750000 x x Al 15 0.444444 0.888889 0.250000 x x Al 16 0.555556 0.777778 0.750000 x x Al 17 0.777778 0.888889 0.250000 x x Al 18 0.888889 0.777778 0.750000 x x Hf 1 0.111111 0.222222 0.054499 x x Hf 2 0.222222 0.111111 0.554499 x x Hf 3 0.222222 0.111111 0.945501 x x Hf 4 0.111111 0.222222 0.445501 x x Hf 5 0.000000 0.000000 0.156125 x x Hf 6 0.000000 0.000000 0.656125 x x Hf 7 0.000000 0.000000 0.843875 x x Hf 8 0.000000 0.000000 0.343875 x x Hf 9 0.444444 0.222222 0.054499 x x Hf 10 0.555556 0.111111 0.554499 x x Hf 11 0.555556 0.111111 0.945501 x x Hf 12 0.444444 0.222222 0.445501 x x Hf 13 0.333333 0.000000 0.156125 x x Hf 14 0.333333 0.000000 0.656125 x x Hf 15 0.333333 0.000000 0.843875 x x Hf 16 0.333333 0.000000 0.343875 x x Hf 17 0.777778 0.222222 0.054499 x x Hf 18 0.888889 0.111111 0.554499 x x Hf 19 0.888889 0.111111 0.945501 x x Hf 20 0.777778 0.222222 0.445501 x x Hf 21 0.666667 0.000000 0.156125 x x Hf 22 0.666667 0.000000 0.656125 x x Hf 23 0.666667 0.000000 0.843875 x x Hf 24 0.666667 0.000000 0.343875 x x Hf 25 0.111111 0.555556 0.054499 x x Hf 26 0.222222 0.444444 0.554499 x x Hf 27 0.222222 0.444444 0.945501 x x Hf 28 0.111111 0.555556 0.445501 x x Hf 29 0.000000 0.333333 0.156125 x x Hf 30 0.000000 0.333333 0.656125 x x Hf 31 0.000000 0.333333 0.843875 x x Hf 32 0.000000 0.333333 0.343875 x x Hf 33 0.444444 0.555556 0.054499 x x Hf 34 0.555556 0.444444 0.554499 x x Hf 35 0.555556 0.444444 0.945501 x x Hf 36 0.444444 0.555556 0.445501 x x Hf 37 0.333333 0.333333 0.156125 x x Hf 38 0.333333 0.333333 0.656125 x x Hf 39 0.333333 0.333333 0.843875 x x Hf 40 0.333333 0.333333 0.343875 x x Hf 41 0.777778 0.555556 0.054499 x x Hf 42 0.888889 0.444444 0.554499 x x Hf 43 0.888889 0.444444 0.945501 x x Hf 44 0.777778 0.555556 0.445501 x x Hf 45 0.666667 0.333333 0.156125 x x Hf 46 0.666667 0.333333 0.656125 x x Hf 47 0.666667 0.333333 0.843875 x x Hf 48 0.666667 0.333333 0.343875 x x Hf 49 0.111111 0.888889 0.054499 x x Hf 50 0.222222 0.777778 0.554499 x x Hf 51 0.222222 0.777778 0.945501 x x Hf 52 0.111111 0.888889 0.445501 x x Hf 53 0.000000 0.666667 0.156125 x x Hf 54 0.000000 0.666667 0.656125 x x Hf 55 0.000000 0.666667 0.843875 x x Hf 56 0.000000 0.666667 0.343875 x x Hf 57 0.444444 0.888889 0.054499 x x Hf 58 0.555556 0.777778 0.554499 x x Hf 59 0.555556 0.777778 0.945501 x x Hf 60 0.444444 0.888889 0.445501 x x Hf 61 0.333333 0.666667 0.156125 x x Hf 62 0.333333 0.666667 0.656125 x x Hf 63 0.333333 0.666667 0.843875 x x Hf 64 0.333333 0.666667 0.343875 x x Hf 65 0.777778 0.888889 0.054499 x x Hf 66 0.888889 0.777778 0.554499 x x Hf 67 0.888889 0.777778 0.945501 x x Hf 68 0.777778 0.888889 0.445501 x x Hf 69 0.666667 0.666667 0.156125 x x Hf 70 0.666667 0.666667 0.656125 x x Hf 71 0.666667 0.666667 0.843875 x x Hf 72 0.666667 0.666667 0.343875 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU N 14.0070000 Al 26.9820004 Hf 178.4900055 Electric Quadrupole Moment (Barn) N 0.0204400 Isotope 14 Al 0.1466000 Isotope 27 Hf 3.3650000 Isotope177 Files used for pseudopotentials: N N_00PBE_OP.recpot Al Al_00.recpot Hf Hf_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 1 with an offset of 0.000 0.000 0.000 Number of kpoints used = 6 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.569002E-14 ANG Number of symmetry operations = 216 There are no ionic constraints specified or generated for this cell Point group of crystal = 27: D6h, 6/mmm, 6/m 2/m 2/m Space group of crystal = 194: P6_3/mmc, -P 6c 2c 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 Parallel strategy changed for perturbation using 6 k-points Data is distributed by G-vector(4-way) and k-point(6-way) and band(1-way) +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 21.6 MB 0.0 MB | | Finite displacement phonon requirements 370.8 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 392.3 MB 0.0 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 -2.35566661E+003 0.00000000E+000 36.34 <-- SCF 1 -1.89712456E+004 2.24010974E+000 1.15385965E+002 276.45 <-- SCF 是这个样子的 希望得到帮助谢谢。 |
8楼2018-09-04 09:30:12
mhslee
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9楼2018-11-04 18:08:03
fighting文
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上面给出了这个提示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 = 0.390244E-10eV 谢谢您的回复希望再次得到您的指导！ 发自小木虫Android客户端 |
10楼2018-11-04 19:52:14