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15216105346金虫 (著名写手)
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[求助]
castep 计算Mg-Li离子对势无法进行
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谁能帮我看看以下错误是咋回事！ 错误提示： Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Job started on host xuzhenming at Thu Feb 5 18:14:30 2015 +-------------------------------------------------+ | | | 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 7.0 | | 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 | | | | Copyright (c) 2000 - 2013 | | | | 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 Nov 12 2013 Code version: 6201 License checkout of MS_castep successful Pseudo atomic calculation performed for Li 1s2 2s1 Converged in 17 iterations to a total energy of -188.0291 eV Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 20 iterations to a total energy of -972.1949 eV Calculation parallelised over 4 processes. Data is distributed by k-point(4-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Li-Mg.check type of calculation : single point energy stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on 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 random number generator seed : randomised (181438027) 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 : 340.0000 eV size of standard grid : 2.0000 size of fine grid : 2.4000 size of fine gmax : 22.6720 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 8.000 net charge of system : +3.000 net spin of system : +0.000 number of up spins : 4.000 number of down spins : 4.000 treating system as non-spin-polarized number of bands : 8 ********************* 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-03 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 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 : 340.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5100400 0.0000000 0.0000000 1.7900609 0.0000000 0.0000000 0.0000000 3.5100400 0.0000000 0.0000000 1.7900609 0.0000000 0.0000000 0.0000000 7.0200800 0.0000000 0.0000000 0.8950304 Lattice parameters(A) Cell Angles a = 3.510040 alpha = 90.000000 b = 3.510040 beta = 90.000000 c = 7.020080 gamma = 90.000000 Current cell volume = 86.490059 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 2 Total number of species in cell = 2 Max number of any one species = 1 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Li 1 0.500000 0.500000 0.492351 x x Mg 1 0.500000 0.500000 0.378746 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Li 6.9400001 Mg 24.3050003 Electric Quadrupole Moment (Barn) Li -0.0401000 Isotope 7 Mg 0.1994000 Isotope 25 Files used for pseudopotentials: Li Li_00PBE.usp Mg Mg_00PW91.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 7 7 4 Number of kpoints used = 20 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.428571 0.428571 0.375000 0.0408163 + + 2 0.428571 0.428571 0.125000 0.0408163 + + 3 0.428571 0.285714 0.375000 0.0816327 + + 4 0.428571 0.285714 0.125000 0.0816327 + + 5 0.428571 0.142857 0.375000 0.0816327 + + 6 0.428571 0.142857 0.125000 0.0816327 + + 7 0.428571 0.000000 0.375000 0.0408163 + + 8 0.428571 0.000000 0.125000 0.0408163 + + 9 0.285714 0.285714 0.375000 0.0408163 + + 10 0.285714 0.285714 0.125000 0.0408163 + + 11 0.285714 0.142857 0.375000 0.0816327 + + 12 0.285714 0.142857 0.125000 0.0816327 + + 13 0.285714 0.000000 0.375000 0.0408163 + + 14 0.285714 0.000000 0.125000 0.0408163 + + 15 0.142857 0.142857 0.375000 0.0408163 + + 16 0.142857 0.142857 0.125000 0.0408163 + + 17 0.142857 0.000000 0.375000 0.0408163 + + 18 0.142857 0.000000 0.125000 0.0408163 + + 19 0.000000 0.000000 0.375000 0.0102041 + + 20 0.000000 0.000000 0.125000 0.0102041 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG Number of symmetry operations = 8 There are no ionic constraints specified or generated for this cell Point group of crystal = 12: C4v, 4mm, 4 mm 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 22.8 MB 11.9 MB | | Electronic energy minimisation requirements 4.3 MB 0.8 MB | | ----------------------------- | | Approx. total storage required per process 27.1 MB 12.7 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 -9.53903453E+002 0.00000000E+000 0.84 <-- SCF 1 -1.13959729E+003 -1.20575389E+000 9.28469176E+001 1.38 <-- SCF Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep Error, norm_sq is negative in wave_Snormalise_slice_b Current trace stack: wave_Snormalise_slice_b wave_Sorthonormalise_slice hamiltonian_diagonalise_ks electronic_minimisation check_elec_ground_state castep |
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