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N掺杂SrTiO3超晶胞态密度计算
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最近在做N掺杂SrTiO3超晶胞计算，发现未掺杂N元素时，态密度计算能够顺利进行，但是掺杂N后，太密度计算总是出错，有如下错误提示，盼有高手指点一下，本人不胜感激。 Job started on host T4002 at Thu Mar 22 16:08:06 2012 +-------------------------------------------------+ | | | 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 linux_x86_64 on Nov 13 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for N 2s2 2p3 Converged in 20 iterations to a total energy of -262.7024 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 22 iterations to a total energy of -429.5652 eV Pseudo atomic calculation performed for Ti 3s2 3p6 3d2 4s2 Converged in 32 iterations to a total energy of -1596.1988 eV Pseudo atomic calculation performed for Sr 4s2 4p6 5s2 Converged in 20 iterations to a total energy of -834.6347 eV Calculation parallelised over 40 nodes. K-points are distributed over 1 groups, each containing 40 nodes. ************************************ Title ************************************ ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : SrtiO3spc211_DOS.check type of calculation : band structure 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 (160811463) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 390.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 79.00 net charge of system : 0.000 net spin of system : 1.000 number of up spins : 40.00 number of down spins : 39.00 treating system as spin-polarized number of bands : 48 ********************* 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. : 0.1000E-04 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 30 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.2000 eV Fermi energy convergence tolerance : 0.1000E-06 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 : 900.0 eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Partial DOS weights calculated ************************** Band Structure Parameters ************************** max. number of iterations : 60 max. CG steps in BS calc : 25 number of bands / k-point : 55 band convergence tolerance : 0.1000E-04 eV write orbitals file : on using band structure functional : Perdew Burke Ernzerhof ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.9674986 0.0000000 0.0000000 0.7886020 0.0000000 0.0000000 0.0000000 3.9479752 0.0000000 0.0000000 1.5914956 0.0000000 0.0000000 0.0000000 3.9479752 0.0000000 0.0000000 1.5914957 Lattice parameters(A) Cell Angles a = 7.967499 alpha = 90.000000 b = 3.947975 beta = 90.000000 c = 3.947975 gamma = 90.000000 Current cell volume = 124.185481 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 10 Total number of species in cell = 4 Max number of any one species = 5 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.500000 0.500000 0.500000 x x O 1 0.000000 0.500000 0.500000 x x O 2 0.249979 0.000000 0.500000 x x O 3 0.249979 0.500000 0.000000 x x O 4 0.750021 0.000000 0.500000 x x O 5 0.750021 0.500000 0.000000 x x Ti 1 0.250172 0.500000 0.500000 x x Ti 2 0.749828 0.500000 0.500000 x x Sr 1 0.000000 0.000000 0.000000 x x Sr 2 0.500000 0.000000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU N 14.0070000 O 15.9989996 Ti 47.9000015 Sr 87.6200027 Electric Quadrupole Moment (Barn) N 0.0201000 Isotope 14 O -0.0255800 Isotope 17 Ti 0.2900000 Isotope 47 Sr 0.3350000 Isotope 87 Files used for pseudopotentials: N N_00PBE.usp O O_00PBE.usp Ti Ti_00PBE.usp Sr Sr_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 3 3 Number of kpoints used = 9 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 -0.250000 0.333333 0.333333 0.1111111 + + 2 -0.250000 0.333333 0.000000 0.1111111 + + 3 0.250000 -0.333333 0.333333 0.1111111 + + 4 -0.250000 0.000000 0.333333 0.1111111 + + 5 0.250000 0.000000 0.000000 0.1111111 + + 6 0.250000 0.000000 0.333333 0.1111111 + + 7 -0.250000 -0.333333 0.333333 0.1111111 + + 8 0.250000 0.333333 0.000000 0.1111111 + + 9 0.250000 0.333333 0.333333 0.1111111 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 37.0 MB 2.3 MB | | Electronic energy minimisation requirements 11.9 MB 1.1 MB | | ----------------------------- | | Approx. total storage required per node 48.9 MB 3.4 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 -6.33674872E+003 5.54410459E+001 6.11 <-- SCF 1 -7.23541164E+003 9.40719994E+000 8.98662919E+001 11.38 <-- SCF 2 -7.36455256E+003 6.60459838E+000 1.29140927E+001 16.30 <-- SCF 3 -7.36651599E+003 6.59433113E+000 1.96342344E-001 20.76 <-- SCF 4 -7.35859318E+003 7.06770313E+000 -7.92280529E-001 30.79 <-- SCF 5 -7.35581728E+003 7.43198431E+000 -2.77590451E-001 40.57 <-- SCF 6 -7.35534657E+003 7.29782505E+000 -4.70707536E-002 50.34 <-- SCF 7 -7.35532241E+003 7.22262658E+000 -2.41564409E-003 60.57 <-- SCF 8 -7.35531593E+003 7.26260885E+000 -6.48569887E-004 70.40 <-- SCF 9 -7.35530932E+003 7.30878063E+000 -6.61279636E-004 79.99 <-- SCF 10 -7.35530943E+003 6.86409850E+000 1.12835336E-005 90.01 <-- SCF 11 -7.35530950E+003 6.86762938E+000 6.80923406E-006 98.33 <-- SCF 12 -7.35530953E+003 6.86693679E+000 3.51262793E-006 106.30 <-- SCF 13 -7.35530956E+003 6.86769133E+000 2.42312095E-006 114.60 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 0.999945 2*Integrated |Spin Density| = 1.30234 Final energy, E = -7355.265873507 eV Final free energy (E-TS) = -7355.309556058 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -7355.287714782 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 69.7 MB 42.9 MB | | Band structure calculation requirements 84.9 MB 28.0 MB | | ----------------------------- | | Approx. total storage required per node 154.6 MB 70.9 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ===================================================================== + Fermi energy for spin up electrons is: 6.86832 eV + + Fermi energy for spin down electrons is: 6.86832 eV + + + + B A N D S T R U C T U R E C A L C U L A T I O N + + (General k-point calculation - complex wavefunctions) + + + + Calculation re-parallelised over 40 nodes. + + K-points distributed over 20 groups, each with 2 nodes. + + + Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI_CPU_AFFINITY set to RANK, setting affinity of rank 39 pid 694 on host T4002 to cpu 39 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 658 on host T4002 to cpu 3 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 17 pid 672 on host T4002 to cpu 17 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 34 pid 689 on host T4002 to cpu 34 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 31 pid 686 on host T4002 to cpu 31 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 655 on host T4002 to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 10 pid 665 on host T4002 to cpu 10 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 37 pid 692 on host T4002 to cpu 37 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 29 pid 684 on host T4002 to cpu 29 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 15 pid 670 on host T4002 to cpu 15 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 38 pid 693 on host T4002 to cpu 38 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 30 pid 685 on host T4002 to cpu 30 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 24 pid 679 on host T4002 to cpu 24 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 13 pid 668 on host T4002 to cpu 13 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 9 pid 664 on host T4002 to cpu 9 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 36 pid 691 on host T4002 to cpu 36 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 25 pid 680 on host T4002 to cpu 25 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 28 pid 683 on host T4002 to cpu 28 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 16 pid 671 on host T4002 to cpu 16 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 23 pid 678 on host T4002 to cpu 23 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 14 pid 669 on host T4002 to cpu 14 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 27 pid 682 on host T4002 to cpu 27 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 19 pid 674 on host T4002 to cpu 19 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 8 pid 663 on host T4002 to cpu 8 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 11 pid 666 on host T4002 to cpu 11 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 18 pid 673 on host T4002 to cpu 18 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 6 pid 661 on host T4002 to cpu 6 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 656 on host T4002 to cpu 1 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 7 pid 662 on host T4002 to cpu 7 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 32 pid 687 on host T4002 to cpu 32 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 21 pid 676 on host T4002 to cpu 21 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 657 on host T4002 to cpu 2 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 26 pid 681 on host T4002 to cpu 26 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 659 on host T4002 to cpu 4 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 22 pid 677 on host T4002 to cpu 22 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 660 on host T4002 to cpu 5 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 35 pid 690 on host T4002 to cpu 35 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 12 pid 667 on host T4002 to cpu 12 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 20 pid 675 on host T4002 to cpu 20 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 33 pid 688 on host T4002 to cpu 33 forrtl: severe (38): error during write, unit 10, file /home_soft/home/yaoying/zhangchao/geometrypro/SrTiO3spc211/SrtiO3spc211_DOS.0006.err Image PC Routine Line Source castepexe_mpi.exe 0000000001879852 Unknown Unknown Unknown castepexe_mpi.exe 0000000001878A52 Unknown Unknown Unknown castepexe_mpi.exe 0000000001811B32 Unknown Unknown Unknown castepexe_mpi.exe 00000000017C57F7 Unknown Unknown Unknown castepexe_mpi.exe 00000000017C50D4 Unknown Unknown Unknown castepexe_mpi.exe 0000000001805ECD Unknown Unknown Unknown castepexe_mpi.exe 00000000018036F0 Unknown Unknown Unknown castepexe_mpi.exe 000000000047222F Unknown Unknown Unknown castepexe_mpi.exe 0000000000758AA5 Unknown Unknown Unknown castepexe_mpi.exe 00000000007A7BCE Unknown Unknown Unknown castepexe_mpi.exe 0000000000B471F4 Unknown Unknown Unknown castepexe_mpi.exe 0000000000D41961 Unknown Unknown Unknown castepexe_mpi.exe 000000000129694B Unknown Unknown Unknown castepexe_mpi.exe 0000000001285B5F Unknown Unknown Unknown castepexe_mpi.exe 000000000040A3E2 Unknown Unknown Unknown libc.so.6 00000034A7A1D8A4 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A32A Unknown Unknown Unknown MPI Application rank 35 exited before MPI_Finalize() with status 38 |
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