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专业: 固体无机化学

[求助] castep 计算Mg-Li离子对势无法进行

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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