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duoduolingyu铁虫 (初入文坛)
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[求助]
castep计算声子谱尝试很多次还是错误，希望大家帮忙看下问题所在
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castep计算声子谱尝试很多次还是错误，只能求助大家，帮忙看下问题所在。 Warning - deprecated keyword PHONON_SUM_RULE found in input file - preferred usage is PHONON_SUM_RULE_METHOD Reading continuation data from model file 3D_Atomistic_PhonDOS.check Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4815 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: BS_WRITE_EIGENVALUES modified from T to F Info: PHONON_ENERGY_TOL modified from 0.100000E-04 eV/A**2 to 100000. eV/A**2 Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.00000 A to 5.15974 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: PHONON_SUM_RULE modified from F to T Warning - deprecated keyword PHONON_SUM_RULE modified in input file - preferred usage is PHONON_SUM_RULE_METHOD Info: CALCULATE_BORN_CHARGES modified from T to F Calculation parallelised over 8 processes. Data is distributed by G-vector(4-way) and k-point(2-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : 3D_Atomistic_PhonDOS.check write checkpoint data to : 3D_Atomistic_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 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 output entropy unit : J/mol/K wavefunctions paging : none data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off 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 : 2500.0000 eV finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 1.000 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 0.5000 number of down spins : 0.5000 treating system as spin-polarized number of bands : 5 ********************* 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 : 0.2000E-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 : 0.3000 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 spin density mixing amplitude : 2.000 cut-off energy for mixing : 2500. eV ****************************** 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 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-05 eV ******************************************************************************* |
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