下面是其中550ev，middle精度的文件：
Job started on host cn13858
at Mon Jul 8 23:11:41 2019
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| |
| 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 |
| |
+-------------------------------------------------+
| |
| Materials Studio CASTEP version 2017 |
| 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, I. J. Bush, C. J. Armstrong, |
| E. J. Higgins, E. L. Brown, M. S. McFly |
| |
| Copyright (c) 2000 - 2016 |
| |
| 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-rhel5-intel14.0 on May 05 2016
Intel(R) Math Kernel Library Version 11.1.2
Fundamental constants values: CODATA 2010
License checkout of MS_castep successful
Atomic calculation performed for H: 1s1
Converged in 41 iterations to an ae energy of -12.488 eV
Identity difference: 2.63E-05
============================================================
| Pseudopotential Report - Date of generation 8-07-2019 |
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| Element: H Ionic charge: 1.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 1s 1.000 -0.239 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.239 0.599 qc 0 |
| 2 0 0.250 0.599 qc 0 |
| loc 1 0.000 0.599 pn 0 |
| |
| Augmentation charge Rinner = 0.421 |
| No partial core correction |
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| "1|0.6|9|10|15|10UU(qc=8)[]" |
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| Author: Chris J. Pickard, Cambridge University |
============================================================
Doing a self consistent calculation for the test configuration
Atomic calculation performed for H: 1s1
Converged in 41 iterations to an ae energy of -12.488 eV
Converged in 13 iterations to a total energy of -12.4761 eV
Pseudo atomic calculation performed for O 2s2 2p4
Converged in 13 iterations to a total energy of -432.5571 eV
Pseudo atomic calculation performed for Mn 3d5 4s2
Converged in 26 iterations to a total energy of -615.7441 eV
Pseudo atomic calculation performed for As 3d10 4s2 4p3
Converged in 23 iterations to a total energy of -2957.6429 eV
Calculation parallelised over 96 processes.
Data is distributed by G-vector(12-way) and k-point(8-way)
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Mn_As_adsorption_550_midd.check
type of calculation : geometry optimization
stress calculation : off
density difference calculation : on
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
write OTFG pseudopotential files : 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 : randomised (231147238)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
plane wave basis set cut-off : 550.0000 eV
size of standard grid : 1.5000
size of fine gmax : 18.0223 1/A
largest prime factor in FFT : 5
finite basis set correction : none
number of electrons : 146.0
net charge of system : -1.000
net spin of system : +40.00
number of up spins : 93.00
number of down spins : 53.00
treating system as spin-polarized
number of bands : 93
Method: Treating system as non-metallic,
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 : 0.4946E-06 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 100
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 : 550.0 eV
charge density mixing g-vector : 1.500 1/A
spin density mixing g-vector : 1.500 1/A
*********************** Population Analysis Parameters ************************
optimization method : BFGS
variable cell method : fixed basis quality
max. number of steps : 100
estimated bulk modulus : 500.0 GPa
estimated <frequency> : 1668. cm-1
geom line minimiser : on
with line minimiser tolerance : 0.4000
with spin fully able to relax for all steps
total energy convergence tolerance : 0.2000E-04 eV/atom
max ionic |force| tolerance : 0.5000E-01 eV/A
max ionic |displacement| tolerance : 0.2000E-02 A
max |stress component| tolerance : 0.1000 GPa
convergence tolerance window : 2 steps
backup results every : 5 steps
Lattice parameters(A) Cell Angles
a = 4.130754 alpha = 90.000000
b = 4.130754 beta = 90.000000
c = 26.196130 gamma = 90.000000
Current cell volume = 446.987846 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 23
Total number of species in cell = 4
Max number of any one species = 12
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x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x H 1 -0.193203 0.915601 0.342808 x
x H 2 -0.553190 0.199606 0.422078 x
x O 1 0.500000 0.500000 0.000000 x
x O 2 0.500000 0.500000 0.157686 x
x O 3 0.500000 0.000000 0.078843 x
x O 4 0.500000 0.000000 0.236528 x
x O 5 0.000000 0.500000 0.078843 x
x O 6 0.000000 0.500000 0.236528 x
x O 7 0.000000 0.000000 0.000000 x
x O 8 0.000000 0.000000 0.157686 x
x O 9 -0.798312 0.858069 0.344182 x
x O 10 -0.147766 0.682806 0.345908 x
x O 11 -0.595238 0.163267 0.326537 x
x O 12 -0.565658 0.437075 0.423628 x
x Mn 1 -0.000000 -0.000000 0.078843 x
x Mn 2 0.000000 0.000000 0.236528 x
x Mn 3 -0.000000 0.500000 0.000000 x
x Mn 4 0.000000 0.500000 0.157686 x
x Mn 5 0.500000 -0.000000 0.000000 x
x Mn 6 0.500000 0.000000 0.157686 x
x Mn 7 0.500000 0.500000 0.078843 x
x Mn 8 0.500000 0.500000 0.236528 x
x As 1 -0.568780 0.529073 0.353992 x
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No user defined ionic velocities
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Details of Species
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Mass of species in AMU
H 1.0080000
O 15.9989996
Mn 54.9379997
As 74.9219971
Electric Quadrupole Moment (Barn)
H 0.0028600 Isotope 2
O -0.0255800 Isotope 17
Mn 0.3300000 Isotope 55
As 0.3140000 Isotope 75
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| Element Atom Initial Initial magnetic |
| Number spin polarization moment (uB) |
|--------------------------------------------------------------------|
| H 1 0.000000 0.000 |
| H 2 0.000000 0.000 |
| O 1 0.000000 0.000 |
| O 2 0.000000 0.000 |
| O 3 0.000000 0.000 |
| O 4 0.000000 0.000 |
| O 5 0.000000 0.000 |
| O 6 0.000000 0.000 |
| O 7 0.000000 0.000 |
| O 8 0.000000 0.000 |
| O 9 0.000000 0.000 |
| O 10 0.000000 0.000 |
| O 11 0.000000 0.000 |
| O 12 0.000000 0.000 |
| Mn 1 0.714286 5.000 |
| Mn 2 0.714286 5.000 |
| Mn 3 0.714286 5.000 |
| Mn 4 0.714286 5.000 |
| Mn 5 0.714286 5.000 |
| Mn 6 0.714286 5.000 |
| Mn 7 0.714286 5.000 |
| Mn 8 0.714286 5.000 |
| As 1 0.000000 0.000 |
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Files used for pseudopotentials:
H 1|0.6|9|10|15|10UU(qc=8)[]
O 2|1.1|14|18|21|20UU:21UU(qc=7)[]
Mn 3|2.2|2|0.7|9|10.7|12.1|40UU:32UU:41UU(qc=5.5)[]
As 3|2|11|13|15|40UU:41UU:32UU(qc=6)[]
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k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 4 4 1
with an offset of 0.000 0.000 0.000
Number of kpoints used = 8
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.00000 ANG
There are no symmetry operations specified or generated for this cell
Number of ionic constraints = 36
Point group of crystal = 1: C1, 1, 1
Space group of crystal = 1: P1, P 1
Centre of mass is NOT constrained
Set iprint > 1 for details of linear ionic constraints
Number of cell constraints= 6
Cell constraints are: 0 0 0 0 0 0
Current total energy = -13258.30144159 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 Mn_As_adsorption_550_midd.castep_bin
Data was distributed by:-
G-vector (12-way); efficiency rating: Good (72%)
k-point (8-way); efficiency rating: Good (76%)
Parallel notes:
1) Calculation only took 239.9 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
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 60
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 24
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 67
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 32
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 42
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 80
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 72
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 64
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 63
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 28
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 62
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 59
作者Author: Frank2468 时间: 2019-7-9 00:18
*Warning* max. SCF cycles performed but system has not reached the groundstate.
Current total energy = -13258.30144159 eV
(energy not corrected for finite basis set)
****************************************************************************
Warning: electronic minimisation did not converge when finding ground state.
****************************************************************************