Job started on host NGZVDWXG9UJWYWE
at Fri Sep 6 21:25:53 2013
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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 |
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| Welcome to Materials Studio CASTEP version 6.0 |
| 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 |
| |
| Copyright (c) 2000 - 2011 |
| |
| 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 |
| |
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This version was compiled for i686-windows-msvc2008 on Dec 08 2011
License checkout of MS_castep successful
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| 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 |
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+-------------------------------------------------+
| |
| Welcome to Castep Linear Response (DFPT) |
| |
| Copyright (c) 2006 - 2011 |
| |
| 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) |
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Reading continuation data from model file Ni3Pt_PhonDOS.check
Pseudo atomic calculation performed for Ni 3s2 3p6 3d8 4s2
Converged in 39 iterations to a total energy of -4270.8633 eV
Pseudo atomic calculation performed for Pt 5d9 6s1
Converged in 28 iterations to a total energy of -716.8235 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: BS_WRITE_EIGENVALUES modified from T to F
Info: PHONON_ENERGY_TOL modified from 0.100000E-04 eV/A**2 to 100000. eV/A**2
Info: PHONON_FORCE_CONSTANT_CUTOFF modified from 0.00000 A to 5.07624 A
Info: PHONON_FINE_METHOD modified from NONE to supercell
Info: PHONON_METHOD modified from LINEARRESPONSE to finitedisplacement
Info: PHONON_CALC_LO_TO_SPLITTING modified from T to F
Info: CALCULATE_BORN_CHARGES modified from T to F
Calculation not parallelised.
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
continuing from : Ni3Pt_PhonDOS.check
write checkpoint data to : Ni3Pt_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
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
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
number of electrons : 64.00
net charge of system : 0.000
net spin of system : 0.000
number of up spins : 32.00
number of down spins : 32.00
treating system as non-spin-polarized
number of bands : 39
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. : 0.5000E-06 eV
eigen-energy convergence tolerance : 0.5128E-07 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 100
number of fixed-spin iterations : 10
smearing scheme : Gaussian
smearing width : 0.1000 eV
Fermi energy convergence tolerance : 0.5128E-08 eV
************************** Density Mixing Parameters **************************
density-mixing scheme : Pulay
max. length of mixing history : 20
charge density mixing amplitude : 0.5000
cut-off energy for mixing : 860.0 eV
phonon calculation method : finite displacement
finite displacement amplitude : 0.5292E-02 A
fine phonon calculation method : supercell
non-periodic force constant method : Weighted cumulant sum
LO/TO splitting term : not included
acoustic phonon sum rule : correct D(q) in recip-space
Born effective charges : not calculated
Raman intensities : not calculated
phonon k-points : use reduced set
phonon DOS : not calculated
backups results every : 900 seconds
band convergence tolerance : 0.1000E-05 eV
Lattice parameters(A) Cell Angles
a = 3.593039 alpha = 90.000000
b = 3.593039 beta = 90.000000
c = 3.593039 gamma = 90.000000
Current cell volume = 46.385888 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 4
Total number of species in cell = 2
Max number of any one species = 3
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x Ni 1 0.000000 0.500000 0.500000 x
x Ni 2 0.500000 0.000000 0.500000 x
x Ni 3 0.500000 0.500000 0.000000 x
x Pt 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
Ni 58.7099991
Pt 195.0899963
Electric Quadrupole Moment (Barn)
Ni 0.1620000 Isotope 61
Pt 1.0000000 No Isotope Defined
Files used for pseudopotentials:
Ni Ni_00PBE_OP.recpot
Pt Pt_00PBE_OP.recpot
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 6 6 6
Number of kpoints used = 10
-------------------------------
Symmetry and Constraints
-------------------------------
Number of symmetry operations = 48
There are no ionic constraints specified or generated for this cell
Maximum deviation from symmetry = 0.00000 ANG
Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
Set iprint > 1 for details on symmetry rotations/translations
Centre of mass is NOT constrained
Number of cell constraints= 5
Cell constraints are: 1 1 1 0 0 0
Lattice parameters(A) Cell Angles
a = 10.162650 alpha = 60.000000
b = 10.162650 beta = 60.000000
c = 10.162650 gamma = 60.000000
Current cell volume = 742.174206 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 64
Total number of species in cell = 2
Max number of any one species = 48
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x Ni 1 0.000000 0.000000 0.250000 x
x Ni 2 0.000000 0.250000 0.000000 x
x Ni 3 0.250000 0.000000 0.000000 x
x Ni 4 0.500000 0.000000 0.250000 x
x Ni 5 0.500000 0.250000 0.000000 x
x Ni 6 0.750000 0.000000 0.000000 x
x Ni 7 0.000000 0.500000 0.250000 x
x Ni 8 0.000000 0.750000 0.000000 x
x Ni 9 0.250000 0.500000 0.000000 x
x Ni 10 0.000000 0.000000 0.750000 x
x Ni 11 0.000000 0.250000 0.500000 x
x Ni 12 0.250000 0.000000 0.500000 x
x Ni 13 0.250000 0.250000 0.500000 x
x Ni 14 0.250000 0.500000 0.250000 x
x Ni 15 0.500000 0.250000 0.250000 x
x Ni 16 0.500000 0.500000 0.250000 x
x Ni 17 0.500000 0.750000 0.000000 x
x Ni 18 0.750000 0.500000 0.000000 x
x Ni 19 0.500000 0.000000 0.750000 x
x Ni 20 0.500000 0.250000 0.500000 x
x Ni 21 0.750000 0.000000 0.500000 x
x Ni 22 0.750000 0.250000 0.500000 x
x Ni 23 0.750000 0.500000 0.250000 x
x Ni 24 0.000000 0.250000 0.250000 x
x Ni 25 0.000000 0.500000 0.750000 x
x Ni 26 0.000000 0.750000 0.500000 x
x Ni 27 0.250000 0.500000 0.500000 x
x Ni 28 0.250000 0.750000 0.500000 x
x Ni 29 0.250000 0.000000 0.250000 x
x Ni 30 0.500000 0.750000 0.250000 x
x Ni 31 0.250000 0.250000 0.000000 x
x Ni 32 0.250000 0.500000 0.750000 x
x Ni 33 0.500000 0.250000 0.750000 x
x Ni 34 0.500000 0.500000 0.750000 x
x Ni 35 0.500000 0.750000 0.500000 x
x Ni 36 0.750000 0.500000 0.500000 x
x Ni 37 0.750000 0.750000 0.500000 x
x Ni 38 0.750000 0.000000 0.250000 x
x Ni 39 0.000000 0.750000 0.250000 x
x Ni 40 0.750000 0.250000 0.000000 x
x Ni 41 0.750000 0.500000 0.750000 x
x Ni 42 0.000000 0.250000 0.750000 x
x Ni 43 0.250000 0.750000 0.000000 x
x Ni 44 0.250000 0.000000 0.750000 x
x Ni 45 0.500000 0.750000 0.750000 x
x Ni 46 0.750000 0.750000 0.000000 x
x Ni 47 0.750000 0.000000 0.750000 x
x Ni 48 0.000000 0.750000 0.750000 x
x Pt 1 0.000000 0.000000 0.000000 x
x Pt 2 0.500000 0.000000 0.000000 x
x Pt 3 0.000000 0.500000 0.000000 x
x Pt 4 0.000000 0.000000 0.500000 x
x Pt 5 0.250000 0.250000 0.250000 x
x Pt 6 0.500000 0.500000 0.000000 x
x Pt 7 0.500000 0.000000 0.500000 x
x Pt 8 0.750000 0.250000 0.250000 x
x Pt 9 0.000000 0.500000 0.500000 x
x Pt 10 0.250000 0.750000 0.250000 x
x Pt 11 0.250000 0.250000 0.750000 x
x Pt 12 0.500000 0.500000 0.500000 x
x Pt 13 0.750000 0.750000 0.250000 x
x Pt 14 0.750000 0.250000 0.750000 x
x Pt 15 0.250000 0.750000 0.750000 x
x Pt 16 0.750000 0.750000 0.750000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
Ni 58.7099991
Pt 195.0899963
Electric Quadrupole Moment (Barn)
Ni 0.1620000 Isotope 61
Pt 1.0000000 No Isotope Defined
Files used for pseudopotentials:
Ni Ni_00PBE_OP.recpot
Pt Pt_00PBE_OP.recpot
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 2 2 2
Number of kpoints used = 2
-------------------------------
Symmetry and Constraints
-------------------------------
Number of symmetry operations = 768
There are no ionic constraints specified or generated for this cell
Maximum deviation from symmetry = 0.00000 ANG
Point group of crystal = 32: Oh, m-3m, 4/m -3 2/m
Set iprint > 1 for details on symmetry rotations/translations
Centre of mass is NOT constrained
Number of cell constraints= 5
Cell constraints are: 1 1 1 0 0 0
External pressure/stress (GPa)
0.00000 0.00000 0.00000
0.00000 0.00000
0.00000
************************************************************************
The memory required for this calculation exceeds machine capacity.
Unable to continue. Run will be ABORTED.
Suggestions:
Check the run setup is reasonable; in particular cell dimensions,
number of atoms, plane wave cutoff all affect memory consumption.
Investigate the parameters "opt_strategy"/"opt_strategy_bias" and
"page_wvfns" which may be used to reduce memory requirements.
If the calculation is being run on a distributed memory computer
consider increasing the number of processors.
It may be necessary to run this calculation on another computer
with more RAM or upgrade the physical RAM on the current system.
************************************************************************
Information for developers:
ALLOCATE request failed for array "temp_coeffs" in routine "wave_beta_phi_wv_ks"
Current trace stack:
wave_beta_phi_wv_ks
wave_calc_Soverlap_wv_ks
wave_Sorthonormalise_wv_ks
wave_Sorthonormalise_wv
wave_initialise_wv
phonon_force_constant_matrix
phonon_calculate
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
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