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duoduolingyu

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 162.6
帖子: 26
在线: 9.3小时
虫号: 2769794
注册: 2013-11-01
性别: MM
专业: 凝聚态物性I:结构、力学和

[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

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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