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Job started on host PC-201003171713
at Sat Oct 16 07:14:40 2010
+-------------------------------------------------+
| |
| 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 4.4 |
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, 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 |
| |
| Copyright (c) 2000 - 2008 |
| |
| 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 win32 on Nov 14 2008
License checkout of MS_castep successful
Pseudo atomic calculation performed for C 2s2 2p2
Converged in 17 iterations to a total energy of -145.6516 eV
Calculation parallelised over 1 nodes.
K-points are distributed over 1 groups, each containing 1 nodes.
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : gnr1.5.20.check
type of calculation : single point energy
stress calculation : off
density difference calculation : off
electron localisation func (ELF) calculation : 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
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
wavefunctions paging : none
random number generator seed : randomised (71441968)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
Divergence correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
representation : reciprocal space
**************************** Basis Set Parameters *****************************
basis set accuracy : MEDIUM
plane wave basis set cut-off : 240.0000 eV
size of standard grid : 1.7500
largest prime factor in FFT : 5
finite basis set correction : none
**************************** Electronic Parameters ****************************
number of electrons : 160.0
net charge of system : 0.000
net spin of system : 0.000
number of up spins : 80.00
number of down spins : 80.00
treating system as non-spin-polarized
number of bands : 97
********************* 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. : 0.2000E-05 eV
eigen-energy convergence tolerance : 0.8247E-06 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 1000
number of fixed-spin iterations : 10
smearing scheme : Gaussian
smearing width : 0.1000 eV
Fermi energy convergence tolerance : 0.8247E-07 eV
************************** Density Mixing Parameters **************************
density-mixing scheme : Pulay
max. length of mixing history : 20
charge density mixing amplitude : 0.5000
charge density mixing g-vector : 1.500 1/A
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
50.0000000 0.0000000 0.0000000 0.1256637 0.0000000 0.0000000
0.0000000 50.0000000 0.0000000 0.0000000 0.1256637 0.0000000
0.0000000 0.0000000 2.4600000 0.0000000 0.0000000 2.5541404
Lattice parameters(A) Cell Angles
a = 50.000000 alpha = 90.000000
b = 50.000000 beta = 90.000000
c = 2.460000 gamma = 90.000000
Current cell volume = 6150.000000 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 40
Total number of species in cell = 1
Max number of any one species = 40
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x C 1 0.202976 -0.015186 0.249943 x
x C 2 0.199307 0.041311 0.249943 x
x C 3 0.191625 0.068628 0.249943 x
x C 4 0.165308 0.118756 0.249943 x
x C 5 0.147186 0.140592 0.249943 x
x C 6 0.102766 0.175696 0.249943 x
x C 7 0.077332 0.188281 0.249943 x
x C 8 0.022479 0.202298 0.249943 x
x C 9 -0.005874 0.203458 0.249943 x
x C 10 -0.061689 0.193970 0.249943 x
x C 11 -0.088066 0.183505 0.249943 x
x C 12 -0.135206 0.152149 0.249943 x
x C 13 -0.155052 0.131866 0.249943 x
x C 14 -0.185376 0.084056 0.249943 x
x C 15 -0.195265 0.057458 0.249943 x
x C 16 -0.203538 0.001450 0.249943 x
x C 17 -0.201762 -0.026871 0.249943 x
x C 18 -0.186555 -0.081407 0.249943 x
x C 19 -0.173420 -0.106561 0.249943 x
x C 20 -0.137360 -0.150207 0.249943 x
x C 21 0.203543 0.000000 0.749829 x
x C 22 0.201565 0.028308 0.749829 x
x C 23 0.185970 0.082734 0.749829 x
x C 24 0.172657 0.107794 0.749829 x
x C 25 0.136286 0.151182 0.749829 x
x C 26 0.113936 0.168667 0.7498
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
C 12.0109997
Electric Quadrupole Moment (Barn)
C 1.0000000 No Isotope Defined
Files used for pseudopotentials:
C C_00PBE.usp
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 1 1 8
Number of kpoints used = 4
+++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Number Fractional coordinates Weight +
+-----------------------------------------------------+
+ 1 0.000000 0.000000 0.437500 0.2500000 +
+ 2 0.000000 0.000000 0.312500 0.2500000 +
+ 3 0.000000 0.000000 0.187500 0.2500000 +
+ 4 0.000000 0.000000 0.062500 0.2500000 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------------------------
Symmetry and Constraints
-------------------------------
There are no symmetry operations specified or generated for this cell
There are no ionic constraints specified or generated for this cell
Centre of mass is NOT constrained
Number of cell constraints= 0
Cell constraints are: 1 2 3 4 5 6
External pressure/stress (GPa)
0.00000 0.00000 0.00000
0.00000 0.00000
0.00000
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
| Memory Disk |
| Model and support data 716.3 MB 180.8 MB |
| Electronic energy minimisation requirements 518.7 MB 310.5 MB |
| ----------------------------- |
| Approx. total storage required per node 1235.1 MB 491.3 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 -1.44862251E+003 5.54511502E+001 129.28 <-- SCF
Error allocating memory to V_slice%realspace_coeffs in pot_nongamma_apply_slice
Current trace stack:
pot_nongamma_apply_slice
pot_apply_slice
electronic_apply_H_slice
electronic_find_eigenslice
electronic_iter_diag_H
electronic_minimisation
check_elec_ground_state
castep |
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