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castep声子计算求教 已有3人参与
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我在计算金属相声子谱时出现如下情况，虚心请教各位大佬怎么解决啊 Job started on host QAFPJGQANZCFRHQ at Tue Oct 10 14:58:36 2017 +-------------------------------------------------+ | | | 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 i686-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 = 0.352941E-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 3D_Atomistic_PhonDOS.check Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 14 iterations to a total energy of -53.6167 eV Pseudo atomic calculation performed for Cu 3d10 4s1 Converged in 28 iterations to a total energy of -1157.3384 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 0.1000000000000000E-04 eV to 0.1000000000000000E-09 eV Info: ELEC_EIGENVALUE_TOL modified from 0.1000000000000000E-05 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 12.22661338386415 A Info: PHONON_FINE_METHOD modified from NONE to interpolate Info: PHONON_CALC_LO_TO_SPLITTING modified from T to F WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation. Calculation parallelised over 2 processes. Data is distributed by 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 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 : 145551617 data distribution : optimal for this architecture optimization strategy : maximize speed(+++) *********************** 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 : 500.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 24.0571 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 34.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 17.00 number of down spins : 17.00 treating system as non-spin-polarized number of bands : 17 ********************* 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 : 200 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 5 charge density mixing amplitude : 0.4000 cut-off energy for mixing : 500.0 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 : not 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) -3.0331529 3.0331529 2.4477704 -0.0000000 1.0357515 1.2834507 3.0331529 -3.0331529 2.4477704 1.0357515 -0.0000000 1.2834507 3.0331529 3.0331529 -2.4477704 1.0357515 1.0357515 0.0000000 Lattice parameters(A) Cell Angles a = 4.938787 alpha = 104.219718 b = 4.938787 beta = 104.219718 c = 4.938787 gamma = 120.578474 Current cell volume = 90.078111 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 Al 1 0.660298 0.160298 0.820596 x x Al 2 -0.660298 -0.160298 -0.820596 x x Al 3 0.160298 -0.660298 -0.500000 x x Al 4 -0.160298 0.660298 0.500000 x x Cu 1 0.250000 0.250000 0.000000 x x Cu 2 -0.250000 -0.250000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Al 26.9820004 Cu 63.5460014 Electric Quadrupole Moment (Barn) Al 0.1466000 Isotope 27 Cu -0.2200000 Isotope 63 Files used for pseudopotentials: Al Al_00.recpot Cu Cu_00_OP.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 3 with an offset of 0.000 0.000 0.000 Number of kpoints used = 16 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.149466E-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 = 140: I4/mcm, -I 4 2c Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 3 Cell constraints are: 1 1 1 4 4 6 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 29.1 MB 0.0 MB | | Electronic energy minimisation requirements 15.1 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 44.2 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 -2.55798163E+003 2.14 <-- SCF 1 -2.55797984E+003 -2.98882949E-004 5.97 <-- SCF 2 -2.55797987E+003 4.54309084E-006 8.66 <-- SCF 3 -2.55797989E+003 3.97404527E-006 12.25 <-- SCF 4 -2.55797991E+003 3.63804962E-006 14.38 <-- SCF 5 -2.55797993E+003 3.39520865E-006 18.00 <-- SCF 6 -2.55797995E+003 3.17725344E-006 19.87 <-- SCF 7 -2.55797997E+003 2.98673515E-006 23.13 <-- SCF 8 -2.55797999E+003 2.80102467E-006 25.24 <-- SCF 9 -2.55798000E+003 2.62686045E-006 29.09 <-- SCF 10 -2.55798002E+003 2.46518048E-006 30.78 <-- SCF 11 -2.55798003E+003 2.31599405E-006 34.51 <-- SCF 12 -2.55798004E+003 2.17501811E-006 36.38 <-- SCF 13 -2.55798006E+003 2.05974172E-006 39.94 <-- SCF 14 -2.55798007E+003 1.92419977E-006 41.51 <-- SCF 15 -2.55798008E+003 1.81647725E-006 43.59 <-- SCF 16 -2.55798009E+003 1.70531423E-006 46.36 <-- SCF 17 -2.55798010E+003 1.60975965E-006 47.92 <-- SCF 18 -2.55798011E+003 1.51180954E-006 51.67 <-- SCF 19 -2.55798012E+003 1.43339725E-006 53.26 <-- SCF 20 -2.55798012E+003 1.38477009E-006 57.99 <-- SCF 21 -2.55798013E+003 1.24031052E-006 62.15 <-- SCF 22 -2.55798014E+003 1.20085485E-006 64.04 <-- SCF 23 -2.55798015E+003 1.13077755E-006 67.69 <-- SCF 24 -2.55798015E+003 1.06920114E-006 69.47 <-- SCF 25 -2.55798016E+003 1.00488537E-006 72.57 <-- SCF 26 -2.55798016E+003 9.42150989E-007 74.77 <-- SCF 27 -2.55798017E+003 9.05216846E-007 78.41 <-- SCF 28 -2.55798017E+003 8.55363477E-007 80.43 <-- SCF 29 -2.55798018E+003 7.78403676E-007 82.81 <-- SCF 30 -2.55798018E+003 7.57537955E-007 85.91 <-- SCF 31 -2.55798019E+003 7.16296780E-007 87.59 <-- SCF 32 -2.55798019E+003 6.78149439E-007 91.17 <-- SCF 33 -2.55798020E+003 6.41335043E-007 92.77 <-- SCF 34 -2.55798020E+003 6.07466183E-007 96.46 <-- SCF 35 -2.55798020E+003 5.76207334E-007 98.08 <-- SCF 36 -2.55798021E+003 5.44637130E-007 100.87 <-- SCF 37 -2.55798021E+003 5.16396259E-007 103.16 <-- SCF 38 -2.55798021E+003 4.89972992E-007 106.19 <-- SCF 39 -2.55798021E+003 4.63633123E-007 108.78 <-- SCF 40 -2.55798022E+003 4.40572316E-007 110.70 <-- SCF 41 -2.55798022E+003 4.17671151E-007 114.22 <-- SCF 42 -2.55798022E+003 3.96120525E-007 115.72 <-- SCF 43 -2.55798022E+003 3.76717808E-007 119.54 <-- SCF 44 -2.55798023E+003 3.57394685E-007 121.12 <-- SCF 45 -2.55798023E+003 3.40440727E-007 124.41 <-- SCF 46 -2.55798023E+003 3.23066751E-007 126.06 <-- SCF 47 -2.55798023E+003 3.07842489E-007 129.50 <-- SCF 48 -2.55798023E+003 2.92243839E-007 131.20 <-- SCF 49 -2.55798024E+003 2.79246758E-007 133.15 <-- SCF 50 -2.55798024E+003 2.64243235E-007 136.30 <-- SCF 51 -2.55798024E+003 2.52951359E-007 137.86 <-- SCF 52 -2.55798024E+003 2.39520082E-007 141.51 <-- SCF 53 -2.55798024E+003 2.28933606E-007 143.02 <-- SCF 54 -2.55798024E+003 2.17524755E-007 145.10 <-- SCF 55 -2.55798024E+003 2.08821815E-007 148.01 <-- SCF 56 -2.55798025E+003 1.98526071E-007 149.57 <-- SCF 57 -2.55798025E+003 1.89459766E-007 153.08 <-- SCF 58 -2.55798025E+003 1.80535829E-007 154.61 <-- SCF 59 -2.55798025E+003 1.73042156E-007 156.59 <-- SCF 60 -2.55798025E+003 1.64675579E-007 159.57 <-- SCF 61 -2.55798025E+003 1.57690799E-007 161.09 <-- SCF 62 -2.55798025E+003 1.50346714E-007 164.66 <-- SCF 63 -2.55798025E+003 1.44291360E-007 166.22 <-- SCF 64 -2.55798025E+003 1.37280027E-007 168.11 <-- SCF 65 -2.55798025E+003 1.32145915E-007 171.15 <-- SCF 66 -2.55798025E+003 1.25502202E-007 172.69 <-- SCF 67 -2.55798026E+003 1.20462122E-007 176.28 <-- SCF 68 -2.55798026E+003 1.15318342E-007 177.70 <-- SCF 69 -2.55798026E+003 1.10528197E-007 179.00 <-- SCF 70 -2.55798026E+003 1.05210468E-007 182.38 <-- SCF 71 -2.55798026E+003 1.01686305E-007 183.82 <-- SCF 72 -2.55798026E+003 9.69155590E-008 186.59 <-- SCF 73 -2.55798026E+003 9.40247408E-008 188.71 <-- SCF 74 -2.55798026E+003 8.79555952E-008 190.27 <-- SCF 75 -2.55798026E+003 8.51992832E-008 193.69 <-- SCF 76 -2.55798026E+003 8.36356093E-008 195.17 <-- SCF 77 -2.55798026E+003 7.78118229E-008 197.39 <-- SCF 78 -2.55798026E+003 7.55397845E-008 200.07 <-- SCF 79 -2.55798026E+003 7.54099832E-008 201.46 <-- SCF 80 -2.55798026E+003 6.94307446E-008 204.05 <-- SCF 81 -2.55798026E+003 6.68620451E-008 206.08 <-- SCF 82 -2.55798026E+003 6.34769637E-008 207.43 <-- SCF 83 -2.55798026E+003 6.18949216E-008 210.69 <-- SCF 84 -2.55798026E+003 5.87353490E-008 212.11 <-- SCF 85 -2.55798026E+003 5.70272437E-008 213.44 <-- SCF 86 -2.55798026E+003 5.40628242E-008 216.42 <-- SCF 87 -2.55798027E+003 5.31383605E-008 218.06 <-- SCF 88 -2.55798027E+003 5.07417411E-008 220.63 <-- SCF 89 -2.55798027E+003 4.91453268E-008 222.97 <-- SCF 90 -2.55798027E+003 4.70387303E-008 224.31 <-- SCF 91 -2.55798027E+003 4.56374691E-008 227.34 <-- SCF 92 -2.55798027E+003 4.37377554E-008 229.04 <-- SCF 93 -2.55798027E+003 4.24664245E-008 230.37 <-- SCF 94 -2.55798027E+003 4.08877338E-008 233.88 <-- SCF 95 -2.55798027E+003 3.92147535E-008 235.33 <-- SCF 96 -2.55798027E+003 3.76797596E-008 236.72 <-- SCF 97 -2.55798027E+003 3.65649120E-008 240.09 <-- SCF 98 -2.55798027E+003 3.50176083E-008 241.38 <-- SCF 99 -2.55798027E+003 3.39709483E-008 243.22 <-- SCF 100 -2.55798027E+003 3.25635000E-008 246.08 <-- SCF 101 -2.55798027E+003 3.15125863E-008 247.32 <-- SCF 102 -2.55798027E+003 3.00240605E-008 249.48 <-- SCF 103 -2.55798027E+003 2.91220897E-008 252.14 <-- SCF 104 -2.55798027E+003 2.84862953E-008 253.42 <-- SCF 105 -2.55798027E+003 2.73857555E-008 255.94 <-- SCF 106 -2.55798027E+003 2.59603258E-008 258.09 <-- SCF 107 -2.55798027E+003 2.52563438E-008 259.41 <-- SCF 108 -2.55798027E+003 2.40315454E-008 262.30 <-- SCF 109 -2.55798027E+003 2.36193263E-008 264.06 <-- SCF 110 -2.55798027E+003 2.26371158E-008 265.36 <-- SCF 111 -2.55798027E+003 2.24254637E-008 268.70 <-- SCF 112 -2.55798027E+003 2.09095468E-008 270.01 <-- SCF 113 -2.55798027E+003 2.05835612E-008 271.32 <-- SCF 114 -2.55798027E+003 1.96058622E-008 274.69 <-- SCF 115 -2.55798027E+003 1.92671156E-008 276.04 <-- SCF 116 -2.55798027E+003 1.81400871E-008 277.42 <-- SCF 117 -2.55798027E+003 1.77887728E-008 280.76 <-- SCF 118 -2.55798027E+003 1.72653139E-008 282.00 <-- SCF 119 -2.55798027E+003 1.68923446E-008 283.55 <-- SCF 120 -2.55798027E+003 1.60238231E-008 286.73 <-- SCF 121 -2.55798027E+003 1.58111397E-008 288.01 <-- SCF 122 -2.55798027E+003 1.50028140E-008 290.33 <-- SCF 123 -2.55798027E+003 1.48431081E-008 292.77 <-- SCF 124 -2.55798027E+003 1.40054579E-008 294.17 <-- SCF 125 -2.55798027E+003 1.38170719E-008 296.92 <-- SCF 126 -2.55798027E+003 1.31084496E-008 298.94 <-- SCF 127 -2.55798027E+003 1.29684008E-008 300.29 <-- SCF 128 -2.55798027E+003 1.22805957E-008 303.55 <-- SCF 129 -2.55798027E+003 1.21533079E-008 304.83 <-- SCF 130 -2.55798027E+003 1.14968253E-008 306.17 <-- SCF 131 -2.55798027E+003 1.13951239E-008 309.52 <-- SCF 132 -2.55798027E+003 1.07727995E-008 310.75 <-- SCF 133 -2.55798027E+003 1.06724516E-008 312.10 <-- SCF 134 -2.55798027E+003 1.00902792E-008 315.50 <-- SCF 135 -2.55798027E+003 1.00229939E-008 316.71 <-- SCF 136 -2.55798027E+003 9.45551603E-009 317.96 <-- SCF 137 -2.55798027E+003 9.39970276E-009 321.28 <-- SCF 138 -2.55798027E+003 8.86644754E-009 322.50 <-- SCF 139 -2.55798027E+003 8.41626773E-009 323.80 <-- SCF 140 -2.55798027E+003 7.87940334E-009 327.21 <-- SCF 141 -2.55798027E+003 7.94707532E-009 328.49 <-- SCF 142 -2.55798027E+003 7.43205932E-009 329.75 <-- SCF 143 -2.55798027E+003 7.47240471E-009 333.16 <-- SCF 144 -2.55798027E+003 6.93496027E-009 334.40 <-- SCF 145 -2.55798027E+003 7.00952835E-009 336.29 <-- SCF 146 -2.55798027E+003 6.54510520E-009 338.90 <-- SCF 147 -2.55798027E+003 6.64474414E-009 340.22 <-- SCF 148 -2.55798027E+003 6.17194256E-009 342.39 <-- SCF 149 -2.55798027E+003 6.24464160E-009 344.82 <-- SCF 150 -2.55798027E+003 5.79955331E-009 346.21 <-- SCF 151 -2.55798027E+003 5.85678447E-009 348.72 <-- SCF 152 -2.55798027E+003 5.41453196E-009 350.89 <-- SCF 153 -2.55798027E+003 5.50669475E-009 352.14 <-- SCF 154 -2.55798027E+003 5.08268145E-009 355.12 <-- SCF 155 -2.55798027E+003 5.18799194E-009 356.93 <-- SCF 156 -2.55798027E+003 4.82887929E-009 358.27 <-- SCF 157 -2.55798027E+003 4.87805426E-009 361.70 <-- SCF 158 -2.55798027E+003 4.47956296E-009 362.98 <-- SCF 159 -2.55798027E+003 4.57475489E-009 364.34 <-- SCF 160 -2.55798027E+003 4.23858626E-009 367.63 <-- SCF 161 -2.55798027E+003 4.35014835E-009 368.96 <-- SCF 162 -2.55798027E+003 4.00740588E-009 370.53 <-- SCF 163 -2.55798027E+003 4.11961247E-009 373.62 <-- SCF 164 -2.55798027E+003 3.75585945E-009 374.90 <-- SCF 165 -2.55798027E+003 3.81657089E-009 377.15 <-- SCF 166 -2.55798027E+003 3.93219330E-009 379.58 <-- SCF 167 -2.55798027E+003 3.46719011E-009 380.89 <-- SCF 168 -2.55798027E+003 3.30780648E-009 383.08 <-- SCF 169 -2.55798027E+003 3.64429736E-009 385.49 <-- SCF 170 -2.55798027E+003 3.19740448E-009 386.80 <-- SCF 171 -2.55798027E+003 3.18116320E-009 389.72 <-- SCF 172 -2.55798027E+003 2.23433550E-009 391.48 <-- SCF 173 -2.55798027E+003 2.77468016E-009 392.75 <-- SCF 174 -2.55798027E+003 2.73704165E-009 395.46 <-- SCF 175 -2.55798027E+003 3.03705410E-009 397.30 <-- SCF 176 -2.55798027E+003 2.73414142E-009 398.75 <-- SCF 177 -2.55798027E+003 2.68167952E-009 402.22 <-- SCF 178 -2.55798027E+003 2.57926926E-009 403.56 <-- SCF 179 -2.55798027E+003 2.69057356E-009 405.40 <-- SCF 180 -2.55798027E+003 2.33655242E-009 408.44 <-- SCF 181 -2.55798027E+003 2.36413681E-009 409.71 <-- SCF 182 -2.55798027E+003 2.17111053E-009 411.45 <-- SCF 183 -2.55798027E+003 2.13965917E-009 414.28 <-- SCF 184 -2.55798027E+003 2.01527163E-009 415.57 <-- SCF 185 -2.55798027E+003 2.11168809E-009 417.82 <-- SCF 186 -2.55798027E+003 1.88321459E-009 420.27 <-- SCF 187 -2.55798027E+003 2.00089939E-009 421.58 <-- SCF 188 -2.55798027E+003 1.83855108E-009 424.39 <-- SCF 189 -2.55798027E+003 1.87986321E-009 426.37 <-- SCF 190 -2.55798027E+003 1.68709474E-009 427.69 <-- SCF 191 -2.55798027E+003 1.78344675E-009 431.09 <-- SCF 192 -2.55798027E+003 1.58636016E-009 432.56 <-- SCF 193 -2.55798027E+003 1.65770576E-009 433.89 <-- SCF 194 -2.55798027E+003 1.50715171E-009 437.27 <-- SCF 195 -2.55798027E+003 1.56728310E-009 438.69 <-- SCF 196 -2.55798027E+003 1.35550203E-009 441.30 <-- SCF 197 -2.55798027E+003 1.47254233E-009 443.67 <-- SCF 198 -2.55798027E+003 1.30832499E-009 445.01 <-- SCF 199 -2.55798027E+003 1.37664146E-009 448.30 <-- SCF 200 -2.55798027E+003 1.22415393E-009 449.53 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -2557.980273917 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing analysis data to 3D_Atomistic_PhonDOS.castep_bin Writing model to 3D_Atomistic_PhonDOS.check Overall parallel efficiency rating: Excellent (95%) Data was distributed by:- k-point (2-way); efficiency rating: Excellent (96%) Parallel notes: 1) Calculation only took 449.8 s, so efficiency estimates may be inaccurate. Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep '-max_procs' �����ڲ����ⲿ���Ҳ���ǿ����еij��� ���������ļ��� application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 |
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awmc2008
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谢谢您的回答，我是做了几何优化的，在计算声子的时候，把超软赝势换成了模守恒赝势，也就是说优化的时候用的超软，声子计算的时候又换成了模守恒，这样进行合金声子计算会出现这种情况吗，请您指教 发自小木虫IOS客户端 |
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