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297186690木蟲 (正式寫手)
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[求助]
NiPt合金一直不收斂
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各位大神們，求救啊，我在算NiPt合金的時候，不加自旋極化容易成功，加上自旋極化之后就再也不收斂了，不知道到底是因為什么，剛學(xué)的MS，有很多不懂的地方，下面是castep文件，大神幫忙看下吧! Job started on host wang-hpc.com at Wed Oct 30 19:18:51 2013 +-------------------------------------------------+ | | | 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 5.0 | | 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, | | E. McNellis, J. Meyer | | | | Copyright (c) 2000 - 2009 | | | | 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-rhel4-intel11 on Oct 22 2009 License checkout of MS_castep successful Info: number of up-spin electrons is equal to the number of down-spins and spin_polarized=true - consider setting spin_polarized=false. Pseudo atomic calculation performed for Ni 3d8 4s2 Converged in 36 iterations to a total energy of -1347.1620 eV Pseudo atomic calculation performed for Pt 5d9 6s1 Converged in 17 iterations to a total energy of -712.0122 eV Calculation parallelised over 12 nodes. K-points are distributed over 4 groups, each containing 3 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Ni-Pt-double.check type of calculation : geometry optimization 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 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 (191852890) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) 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 : 400.0000 eV size of standard grid : 2.0000 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 spin-polarized number of bands : 101 ********************* 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 : 0.3168E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 2000 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.2000 eV Fermi energy convergence tolerance : 0.3168E-07 eV ************************** 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 : 400.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 500 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5319907 -3.5319907 0.0000000 1.1859573 -0.5929787 -0.5929787 0.0000000 3.5319907 -3.5319907 0.5929787 0.5929787 -1.1859573 10.4601940 10.4601940 10.4601940 0.2002253 0.2002253 0.2002253 Lattice parameters(A) Cell Angles a = 4.994989 alpha = 90.000000 b = 4.994989 beta = 90.000000 c = 18.117587 gamma = 120.000000 Current cell volume = 391.471448 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 16 Total number of species in cell = 2 Max number of any one species = 12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Ni 1 -0.000164 0.000213 -0.007750 x x Ni 2 0.331404 0.168514 0.224267 x x Ni 3 0.166605 0.333336 0.102969 x x Ni 4 0.499124 0.000971 -0.007083 x x Ni 5 0.502956 -0.002886 0.351329 x x Ni 6 0.663991 0.336029 0.104884 x x Ni 7 -0.000906 0.500974 -0.007112 x x Ni 8 0.002911 0.497075 0.351316 x x Ni 9 0.163930 0.835942 0.104875 x x Ni 10 0.499868 0.500239 -0.007744 x x Ni 11 0.831415 0.668532 0.224296 x x Ni 12 0.666632 0.833314 0.103007 x x Pt 1 0.005105 -0.005124 0.356636 x x Pt 2 0.831018 0.169028 0.225273 x x Pt 3 0.330962 0.668875 0.225301 x x Pt 4 0.505148 0.494969 0.356817 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.uspcc Pt Pt_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 1 Number of kpoints used = 8 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.375000 0.375000 0.000000 0.1250000 + + 2 0.375000 0.125000 0.000000 0.1250000 + + 3 0.375000 -0.125000 0.000000 0.1250000 + + 4 0.375000 -0.375000 0.000000 0.1250000 + + 5 0.125000 0.375000 0.000000 0.1250000 + + 6 0.125000 0.125000 0.000000 0.1250000 + + 7 0.125000 -0.125000 0.000000 0.1250000 + + 8 0.125000 -0.375000 0.000000 0.1250000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell Number of ionic constraints = 24 Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 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 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 71.3 MB 94.6 MB | | Electronic energy minimisation requirements 30.8 MB 14.7 MB | | ----------------------------- | | Approx. total storage required per node 102.1 MB 109.3 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 -1.26093205E+004 5.21094030E+001 14.24 <-- SCF 1 -1.86134747E+004 -1.43385858E+000 3.75259637E+002 40.12 <-- SCF 2 -1.91443241E+004 -5.94649110E+000 3.31780857E+001 64.71 <-- SCF 3 -1.91825205E+004 -5.17089109E+000 2.38727439E+000 85.81 <-- SCF 4 -1.93017410E+004 5.16418471E-002 7.45128154E+000 117.54 <-- SCF 5 -1.93034505E+004 6.12894952E-002 1.06845148E-001 144.12 <-- SCF 6 -1.92165143E+004 -2.97515767E+000 -5.43351143E+000 175.40 <-- SCF 7 -1.92175445E+004 -2.96529935E+000 6.43865358E-002 199.83 <-- SCF 8 -1.97107268E+004 9.17968781E-001 3.08238938E+001 234.92 <-- SCF 9 -1.97214323E+004 7.73936351E-001 6.69094374E-001 264.54 <-- SCF 。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。 。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。 。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。 1998 -1.91515672E+004 -4.31935784E+000 4.15946569E-003 50640.41 <-- SCF 1999 -1.91515544E+004 -4.31912929E+000 -8.00113403E-004 50663.03 <-- SCF 2000 -1.91515701E+004 -4.31911062E+000 9.81277888E-004 50684.17 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -19151.02356612 eV Current free energy (E-TS) = -19151.57006935 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -19151.29681774 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to Ni-Pt-double.check Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep expr: syntax error expr: syntax error /home/msi/Accelrys/MaterialsStudio50/etc/Gateway/root_default/dsd/../../../../share/bin/create_appfile.sh: line 74: [: =: unary operator expected expr: syntax error expr: syntax error MPI Application rank 11 exited before MPI_Finalize() with status 1 |
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