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[求助]
castrp计算出错，不知什么原因，求大神解答
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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 | | | +-------------------------------------------------+ | | | 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 i686-windows-msvc2008 on Oct 22 2009 License checkout of MS_castep successful Pseudo atomic calculation performed for Li 1s2 2s1 Converged in 17 iterations to a total energy of -188.0228 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 23 iterations to a total energy of -429.2136 eV Pseudo atomic calculation performed for P 3s2 3p3 Converged in 12 iterations to a total energy of -174.1997 eV Pseudo atomic calculation performed for V 3s2 3p6 3d3 4s2 Converged in 36 iterations to a total energy of -1967.6886 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 : LVP5.check type of calculation : single point energy 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 (101959799) 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 ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 300.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 488.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 244.0 number of down spins : 244.0 treating system as non-spin-polarized number of bands : 293 ********************* 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 : 0.5461E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 200 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.5461E-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) 8.6051139 0.0000000 -0.0914677 0.7301688 0.0000000 0.0000000 0.0000000 8.5917000 0.0000000 0.0000000 0.7313087 0.0000000 0.0000000 0.0000000 12.0370000 0.0055485 0.0000000 0.5219893 Lattice parameters(A) Cell Angles a = 8.605600 alpha = 90.000000 b = 8.591700 beta = 90.609000 c = 12.037000 gamma = 90.000000 Current cell volume = 889.926189 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 80 Total number of species in cell = 4 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 Li 1 0.202000 0.781000 0.182000 x x Li 2 0.934000 0.312000 0.226000 x x Li 3 0.576000 0.429000 0.207000 x x Li 4 -0.202000 1.281000 0.318000 x x Li 5 -0.934000 0.812000 0.274000 x x Li 6 -0.576000 0.929000 0.293000 x x Li 7 -0.202000 -0.781000 -0.182000 x x Li 8 -0.934000 -0.312000 -0.226000 x x Li 9 -0.576000 -0.429000 -0.207000 x x Li 10 0.202000 -0.281000 0.682000 x x Li 11 0.934000 0.188000 0.726000 x x Li 12 0.576000 0.071000 0.707000 x x O 1 0.927600 0.116300 0.146300 x x O 2 0.148200 0.976900 0.240400 x x O 3 0.172700 0.051600 0.034600 x x O 4 0.161800 0.260900 0.184500 x x O 5 0.422900 0.091200 0.326700 x x O 6 0.695900 0.004500 0.284100 x x O 7 0.641600 0.087600 0.477200 x x O 8 0.643700 0.293300 0.314300 x x O 9 0.950900 0.128400 0.569500 x x O 10 0.930700 0.319400 0.402800 x x O 11 0.172500 0.163000 0.431400 x x O 12 0.105900 0.366200 0.576100 x x O 13 -0.927600 0.616300 0.353700 x x O 14 -0.148200 1.476900 0.259600 x x O 15 -0.172700 0.551600 0.465400 x x O 16 -0.161800 0.760900 0.315500 x x O 17 -0.422900 0.591200 0.173300 x x O 18 -0.695900 0.504500 0.215900 x x O 19 -0.641600 0.587600 0.022800 x x O 20 -0.643700 0.793300 0.185700 x x O 21 -0.950900 0.628400 -0.069500 x x O 22 -0.930700 0.819400 0.097200 x x O 23 -0.172500 0.663000 0.068600 x x O 24 -0.105900 0.866200 -0.076100 x x O 25 -0.927600 -0.116300 -0.146300 x x O 26 -0.148200 -0.976900 -0.240400 x x O 27 -0.172700 -0.051600 -0.034600 x x O 28 -0.161800 -0.260900 -0.184500 x x O 29 -0.422900 -0.091200 -0.326700 x x O 30 -0.695900 -0.004500 -0.284100 x x O 31 -0.641600 -0.087600 -0.477200 x x O 32 -0.643700 -0.293300 -0.314300 x x O 33 -0.950900 -0.128400 -0.569500 x x O 34 -0.930700 -0.319400 -0.402800 x x O 35 -0.172500 -0.163000 -0.431400 x x O 36 -0.105900 -0.366200 -0.576100 x x O 37 0.927600 0.383700 0.646300 x x O 38 0.148200 -0.476900 0.740400 x x O 39 0.172700 0.448400 0.534600 x x O 40 0.161800 0.239100 0.684500 x x O 41 0.422900 0.408800 0.826700 x x O 42 0.695900 0.495500 0.784100 x x O 43 0.641600 0.412400 0.977200 x x O 44 0.643700 0.206700 0.814300 x x O 45 0.950900 0.371600 1.069500 x x O 46 0.930700 0.180600 0.902800 x x O 47 0.172500 0.337000 0.931400 x x O 48 0.105900 0.133800 1.076100 x x P 1 0.106900 0.099600 0.158600 x x P 2 0.607800 0.114900 0.355200 x x P 3 0.039500 0.250900 0.488500 x x P 4 -0.106900 0.599600 0.341400 x x P 5 -0.607800 0.614900 0.144800 x x P 6 -0.039500 0.750900 0.011500 x x P 7 -0.106900 -0.099600 -0.158600 x x P 8 -0.607800 -0.114900 -0.355200 x x P 9 -0.039500 -0.250900 -0.488500 x x P 10 0.106900 0.400400 0.658600 x x P 11 0.607800 0.385100 0.855200 x x P 12 0.039500 0.249100 0.988500 x x V 1 0.251030 0.459350 0.109360 x x V 2 0.753070 0.474510 0.390380 x x V 3 -0.251030 0.959350 0.390640 x x V 4 -0.753070 0.974510 0.109620 x x V 5 -0.251030 -0.459350 -0.109360 x x V 6 -0.753070 -0.474510 -0.390380 x x V 7 0.251030 0.040650 0.609360 x x V 8 0.753070 0.025490 0.890380 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Li 6.9400001 O 15.9989996 P 30.9740009 V 50.9410019 Electric Quadrupole Moment (Barn) Li -0.0401000 Isotope 7 O -0.0255800 Isotope 17 P 1.0000000 No Isotope Defined V -0.0520000 Isotope 51 Files used for pseudopotentials: Li Li_00PBE.usp O O_00PBE.usp P P_00PBE.usp V V_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 Number of kpoints used = 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.000000 1.0000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 4 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.267275E-14 ANG Point group of crystal = 5: C2h, 2/m, 2/m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 2 Cell constraints are: 1 2 3 0 5 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 182.5 MB 231.9 MB | | Electronic energy minimisation requirements 84.2 MB 23.3 MB | | ----------------------------- | | Approx. total storage required per node 266.7 MB 255.3 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 -3.52710641E+004 5.62727949E+001 24.54 <-- SCF 1 -4.01308596E+004 5.69339021E+000 6.07474435E+001 78.45 <-- SCF 2 -4.10503807E+004 4.25491473E+000 1.14940139E+001 130.76 <-- SCF 3 -4.10816661E+004 4.19410677E+000 3.91068425E-001 176.03 <-- SCF 4 -4.11798187E+004 3.40277493E+000 1.22690670E+000 228.03 <-- SCF 5 -4.09801166E+004 6.16487790E+000 -2.49627601E+000 284.28 <-- SCF 6 -4.09739773E+004 4.98393747E+000 -7.67413055E-002 336.17 <-- SCF 7 -4.09721382E+004 5.29478646E+000 -2.29888202E-002 386.54 <-- SCF 8 -4.09708929E+004 5.51801131E+000 -1.55665521E-002 436.24 <-- SCF 9 -4.09696598E+004 5.46655451E+000 -1.54128879E-002 484.02 <-- SCF 10 -4.09696643E+004 5.43260419E+000 5.60720150E-005 533.59 <-- SCF 11 -4.09699564E+004 5.44222658E+000 3.65053974E-003 581.07 <-- SCF 12 -4.09699167E+004 5.46585208E+000 -4.95974682E-004 630.95 <-- SCF 13 -4.09698936E+004 5.45348585E+000 -2.88291328E-004 680.29 <-- SCF 14 -4.09698653E+004 5.47399287E+000 -3.53903868E-004 728.31 <-- SCF 15 -4.09699239E+004 5.47566957E+000 7.32005781E-004 777.06 <-- SCF 16 -4.09699255E+004 5.47479411E+000 2.07364904E-005 814.96 <-- SCF 17 -4.09699260E+004 5.47562512E+000 6.00940593E-006 850.25 <-- SCF 18 -4.09699261E+004 5.47579614E+000 1.80021259E-006 884.42 <-- SCF 19 -4.09699261E+004 5.47594611E+000 4.36185746E-008 916.86 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -40969.64061122 eV Final free energy (E-TS) = -40969.92614674 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -40969.78337898 eV Writing model to LVP5.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Li 1 -7.63220 -4.34809 2.45975 * * Li 2 3.09459 -0.80674 -3.07788 * * Li 3 0.57025 -5.56415 0.63759 * * Li 4 7.63220 -4.34809 -2.45975 * * Li 5 -3.09459 -0.80674 3.07788 * * Li 6 -0.57025 -5.56415 -0.63759 * * Li 7 7.63220 4.34809 -2.45975 * * Li 8 -3.09459 0.80674 3.07788 * * Li 9 -0.57025 5.56415 -0.63759 * * Li 10 -7.63220 4.34809 2.45975 * * Li 11 3.09459 0.80674 -3.07788 * * Li 12 0.57025 5.56415 0.63759 * * O 1 -4.51247 -2.07459 5.73171 * * O 2 1.14181 -0.80051 6.80933 * * O 3 5.46777 -4.74818 -63.81797 * * O 4 3.48669 5.49940 6.90284 * * O 5 5.21051 5.21966 1.57020 * * O 6 -7.01965 4.61799 -25.86182 * * O 7 -0.70397 1.49375 1.56363 * * O 8 -9.83514 -3.42122 0.36916 * * O 9 2.06510 1.89081 -3.20301 * * O 10 1.99384 0.76501 2.19787 * * O 11 -0.90459 2.92160 2.41027 * * O 12 -23.88591 -51.33326 -79.99507 * * O 13 4.51247 -2.07459 -5.73171 * * O 14 -1.14181 -0.80051 -6.80933 * * O 15 -5.46777 -4.74818 63.81797 * * O 16 -3.48669 5.49940 -6.90284 * * O 17 -5.21051 5.21966 -1.57020 * * O 18 7.01965 4.61799 25.86182 * * O 19 0.70397 1.49375 -1.56363 * * O 20 9.83514 -3.42122 -0.36916 * * O 21 -2.06510 1.89081 3.20301 * * O 22 -1.99384 0.76501 -2.19787 * * O 23 0.90459 2.92160 -2.41027 * * O 24 23.88591 -51.33326 79.99507 * * O 25 4.51247 2.07459 -5.73171 * * O 26 -1.14181 0.80051 -6.80933 * * O 27 -5.46777 4.74818 63.81797 * * O 28 -3.48669 -5.49940 -6.90284 * * O 29 -5.21051 -5.21966 -1.57020 * * O 30 7.01965 -4.61799 25.86182 * * O 31 0.70397 -1.49375 -1.56363 * * O 32 9.83514 3.42122 -0.36916 * * O 33 -2.06510 -1.89081 3.20301 * * O 34 -1.99384 -0.76501 -2.19787 * * O 35 0.90459 -2.92160 -2.41027 * * O 36 23.88591 51.33326 79.99507 * * O 37 -4.51247 2.07459 5.73171 * * O 38 1.14181 0.80051 6.80933 * * O 39 5.46777 4.74818 -63.81797 * * O 40 3.48669 -5.49940 6.90284 * * O 41 5.21051 -5.21966 1.57020 * * O 42 -7.01965 -4.61799 -25.86182 * * O 43 -0.70397 -1.49375 1.56363 * * O 44 -9.83514 3.42122 0.36916 * * O 45 2.06510 -1.89081 -3.20301 * * O 46 1.99384 -0.76501 2.19787 * * O 47 -0.90459 -2.92160 2.41027 * * O 48 -23.88591 51.33326 -79.99507 * * P 1 -15.18440 -12.28534 100.61612 * * P 2 -16.77969 14.39766 -2.88950 * * P 3 -5.14216 -15.60627 -3.64102 * * P 4 15.18440 -12.28534 -100.61612 * * P 5 16.77969 14.39766 2.88950 * * P 6 5.14216 -15.60627 3.64102 * * P 7 15.18440 12.28534 -100.61612 * * P 8 16.77969 -14.39766 2.88950 * * P 9 5.14216 15.60627 3.64102 * * P 10 -15.18440 12.28534 100.61612 * * P 11 -16.77969 -14.39766 -2.88950 * * P 12 -5.14216 15.60627 -3.64102 * * V 1 -19.99392 -18.90235 -26.04345 * * V 2 -41.04174 -37.64317 -26.31113 * * V 3 19.99392 -18.90235 26.04345 * * V 4 41.04174 -37.64317 26.31113 * * V 5 19.99392 18.90235 26.04345 * * V 6 41.04174 37.64317 26.31113 * * V 7 -19.99392 18.90235 -26.04345 * * V 8 -41.04174 37.64317 -26.31113 * * * ****************************************************** Writing model to LVP5.check Writing analysis data to LVP5.castep_bin Initialisation time = 3.76 s Calculation time = 964.15 s Finalisation time = 0.66 s Total time = 968.56 s 我的出错文件是这样，不知道是什么愿意，求帮助。 |
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souledge
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