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.castep文件如下： Calculation parallelised over 8 processes. Data is distributed by G-vector(8-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 3D_Atomistic.check type of calculation : geometry optimization stress calculation : off density difference calculation : off 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 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 (211216585) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off relativistic treatment : Koelling-Harmon 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 : 300.0000 eV size of standard grid : 1.5000 size of fine gmax : 13.3104 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 12.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 6.000 number of down spins : 6.000 treating system as non-spin-polarized number of bands : 10 ********************* 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 : 100 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.2721E-13 eV periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 300.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ********************** Geometry Optimization 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 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 ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 15.0000000 0.0000000 0.0000000 0.4188790 0.0000000 0.0000000 0.0000000 15.0000000 0.0000000 -0.0000000 0.4188790 0.0000000 0.0000000 0.0000000 15.0000000 -0.0000000 -0.0000000 0.4188790 Lattice parameters(A) Cell Angles a = 15.000000 alpha = 90.000000 b = 15.000000 beta = 90.000000 c = 15.000000 gamma = 90.000000 Current cell volume = 3375.000000 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 2 Total number of species in cell = 1 Max number of any one species = 2 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x O 1 0.481902 0.500000 0.454106 x x O 2 -0.481902 0.500000 -0.454106 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Files used for pseudopotentials: O O_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 with an offset of 0.000 0.000 0.000 Number of kpoints used = 1 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.200000E-14 ANG Number of symmetry operations = 4 There are no ionic constraints specified or generated for this cell Point group of crystal = 5: C2h, 2/m, 2/m Space group of crystal = 10: P2/m, -P 2y Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained 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 PROCESS --------------+ | Memory Disk | | Model and support data 20.7 MB 9.2 MB | | Electronic energy minimisation requirements 3.5 MB 0.0 MB | | ----------------------------- | | Approx. total storage required per process 24.1 MB 9.2 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 -8.03164298E+002 0.00000000E+000 0.58 <-- SCF 1 -7.40877120E+002 5.85044176E+000 -3.11435891E+001 1.14 <-- SCF 2 -8.63340269E+002 -7.65719828E+000 6.12315747E+001 1.53 <-- SCF 3 -8.66794928E+002 -7.65158459E+000 1.72732914E+000 1.94 <-- SCF 4 -8.66276974E+002 -7.59366312E+000 -2.58976751E-001 2.83 <-- SCF 5 -8.66588250E+002 -7.53834446E+000 1.55638080E-001 3.53 <-- SCF 6 -8.66691054E+002 -7.51291346E+000 5.14020795E-002 4.22 <-- SCF 7 -8.66631206E+002 -7.50676227E+000 -2.99242626E-002 4.91 <-- SCF 8 -8.66437566E+002 -7.50285680E+000 -9.68199995E-002 5.62 <-- SCF 9 -8.65634869E+002 -7.46301496E+000 -4.01348547E-001 6.31 <-- SCF 10 -8.65335464E+002 -7.44863206E+000 -1.49702165E-001 7.09 <-- SCF 11 -8.65142752E+002 -7.43605574E+000 -9.63562596E-002 7.77 <-- SCF 12 -8.65086952E+002 -7.43640579E+000 -2.79002145E-002 8.45 <-- SCF 13 -8.64991348E+002 -7.41448388E+000 -4.78016890E-002 9.20 <-- SCF 14 -8.64917377E+002 -7.39443454E+000 -3.69856969E-002 9.92 <-- SCF 15 -8.64701944E+002 -7.32500935E+000 -1.07716423E-001 10.69 <-- SCF 16 -8.64497360E+002 -7.27774943E+000 -1.02291824E-001 11.38 <-- SCF 17 -8.64379285E+002 -7.26417548E+000 -5.90377321E-002 12.27 <-- SCF 18 -8.64410999E+002 -7.26662114E+000 1.58571023E-002 13.02 <-- SCF 19 -8.64655689E+002 -7.29145156E+000 1.22345035E-001 13.64 <-- SCF 20 -8.64688317E+002 -7.29290559E+000 1.63138760E-002 14.33 <-- SCF 21 -8.64663075E+002 -7.29075107E+000 -1.26209505E-002 14.91 <-- SCF 22 -8.64798604E+002 -7.30080675E+000 6.77644964E-002 15.62 <-- SCF 23 -8.64894161E+002 -7.31026699E+000 4.77787749E-002 16.39 <-- SCF 24 -8.65297124E+002 -7.34896652E+000 2.01481141E-001 17.05 <-- SCF 25 -8.65693107E+002 -7.37919165E+000 1.97991547E-001 17.73 <-- SCF 26 -8.66612931E+002 -7.41586138E+000 4.59912023E-001 18.45 <-- SCF 27 -8.65376810E+002 -7.36448657E+000 -6.18060241E-001 19.08 <-- SCF 28 -8.64473724E+002 -7.32161712E+000 -4.51543281E-001 19.73 <-- SCF 29 -8.64389703E+002 -7.31761549E+000 -4.20102076E-002 20.44 <-- SCF 30 -8.64313809E+002 -7.32895283E+000 -3.79472986E-002 21.28 <-- SCF 31 -8.63726143E+002 -7.34433207E+000 -2.93833029E-001 22.09 <-- SCF 32 -8.63538486E+002 -7.33835282E+000 -9.38283249E-002 22.88 <-- SCF 33 -8.63509595E+002 -7.33824600E+000 -1.44457359E-002 23.44 <-- SCF 34 -8.63506778E+002 -7.33847068E+000 -1.40838056E-003 24.69 <-- SCF 35 -8.63565392E+002 -7.33295593E+000 2.93070694E-002 26.22 <-- SCF 36 -8.63590181E+002 -7.32780585E+000 1.23945036E-002 27.44 <-- SCF 37 -8.63668572E+002 -7.34475407E+000 3.91956554E-002 28.62 <-- SCF 38 -8.63666597E+002 -7.34107090E+000 -9.87910944E-004 29.95 <-- SCF 39 -8.63612076E+002 -7.32549305E+000 -2.72601624E-002 31.12 <-- SCF 40 -8.63632546E+002 -7.32253515E+000 1.02346639E-002 31.86 <-- SCF 41 -8.63670520E+002 -7.31938467E+000 1.89870087E-002 32.58 <-- SCF 42 -8.63681917E+002 -7.32558811E+000 5.69858271E-003 33.66 <-- SCF 43 -8.63756445E+002 -7.33341166E+000 3.72639736E-002 34.56 <-- SCF 44 -8.63809836E+002 -7.33423897E+000 2.66957692E-002 35.42 <-- SCF 45 -8.63792742E+002 -7.33379286E+000 -8.54720739E-003 36.14 <-- SCF 46 -8.63803682E+002 -7.33066271E+000 5.47024755E-003 36.75 <-- SCF 47 -8.66354153E+002 -7.26238732E+000 1.27523553E+000 37.86 <-- SCF 48 -8.65079805E+002 -7.36582324E+000 -6.37174329E-001 38.58 <-- SCF 49 -8.64545473E+002 -7.31178777E+000 -2.67166039E-001 39.88 <-- SCF 50 -8.64999425E+002 -7.33630030E+000 2.26976089E-001 40.95 <-- SCF 51 -8.65673064E+002 -7.36055914E+000 3.36819770E-001 41.88 <-- SCF 52 -8.66800865E+002 -7.42858155E+000 5.63900369E-001 42.91 <-- SCF 53 -8.64926588E+002 -7.37387794E+000 -9.37138369E-001 43.62 <-- SCF 54 -8.64391767E+002 -7.33990628E+000 -2.67410585E-001 44.69 <-- SCF 55 -8.64144469E+002 -7.34252927E+000 -1.23649120E-001 45.64 <-- SCF 56 -8.64128391E+002 -7.33873388E+000 -8.03913944E-003 46.39 <-- SCF 57 -8.64137525E+002 -7.33146032E+000 4.56696736E-003 47.08 <-- SCF 58 -8.64161631E+002 -7.33877199E+000 1.20533647E-002 47.78 <-- SCF 59 -8.64358612E+002 -7.34112193E+000 9.84902891E-002 48.44 <-- SCF 60 -8.64299157E+002 -7.34614943E+000 -2.97275406E-002 49.58 <-- SCF 61 -8.64406024E+002 -7.34049372E+000 5.34335538E-002 50.38 <-- SCF 62 -8.64424809E+002 -7.33836908E+000 9.39258500E-003 51.02 <-- SCF 63 -8.64578275E+002 -7.33370752E+000 7.67327872E-002 51.67 <-- SCF 64 -8.64462163E+002 -7.33723240E+000 -5.80556604E-002 52.38 <-- SCF 65 -8.64542703E+002 -7.33383465E+000 4.02698092E-002 53.22 <-- SCF 66 -8.64478044E+002 -7.33460076E+000 -3.23294091E-002 54.17 <-- SCF 67 -8.64472460E+002 -7.33533238E+000 -2.79199800E-003 54.94 <-- SCF 68 -8.64461656E+002 -7.33738991E+000 -5.40205128E-003 55.59 <-- SCF 69 -8.64492689E+002 -7.34791985E+000 1.55165700E-002 56.20 <-- SCF 70 -8.64653118E+002 -7.35064801E+000 8.02145051E-002 56.91 <-- SCF 71 -8.64818475E+002 -7.34949784E+000 8.26784138E-002 57.81 <-- SCF 72 -8.64899454E+002 -7.33389486E+000 4.04893445E-002 58.67 <-- SCF 73 -8.67483971E+002 -7.16055711E+000 1.29225875E+000 59.23 <-- SCF 74 -8.64285596E+002 -7.35100720E+000 -1.59918744E+000 60.34 <-- SCF 75 -8.64482141E+002 -7.33426215E+000 9.82721380E-002 61.05 <-- SCF 76 -8.64779592E+002 -7.34712906E+000 1.48725882E-001 61.77 <-- SCF 77 -8.64919323E+002 -7.35839155E+000 6.98653978E-002 62.59 <-- SCF 78 -8.64984593E+002 -7.36278235E+000 3.26348663E-002 63.31 <-- SCF 79 -8.65012521E+002 -7.36339975E+000 1.39641157E-002 63.94 <-- SCF 80 -8.65129308E+002 -7.36892209E+000 5.83932907E-002 64.73 <-- SCF 81 -8.65149436E+002 -7.37284770E+000 1.00641176E-002 65.41 <-- SCF 82 -8.65200698E+002 -7.37496667E+000 2.56308353E-002 66.08 <-- SCF 83 -8.65261456E+002 -7.37905419E+000 3.03794428E-002 66.77 <-- SCF 84 -8.65341123E+002 -7.37937718E+000 3.98334691E-002 67.56 <-- SCF 85 -8.65367507E+002 -7.37653168E+000 1.31918641E-002 68.39 <-- SCF 86 -8.65377554E+002 -7.37950787E+000 5.02326625E-003 69.12 <-- SCF 87 -8.65410969E+002 -7.38078651E+000 1.67076154E-002 69.75 <-- SCF 88 -8.65453904E+002 -7.38566509E+000 2.14674960E-002 70.47 <-- SCF 89 -8.65454181E+002 -7.38685530E+000 1.38578657E-004 71.36 <-- SCF 90 -8.65544482E+002 -7.38418496E+000 4.51506169E-002 72.17 <-- SCF 91 -8.65825625E+002 -7.40487400E+000 1.40571389E-001 72.94 <-- SCF 92 -8.66124196E+002 -7.42339100E+000 1.49285437E-001 73.70 <-- SCF 93 -8.66784689E+002 -7.44217051E+000 3.30246446E-001 74.39 <-- SCF 94 -8.64817826E+002 -7.38257045E+000 -9.83431643E-001 75.16 <-- SCF 95 -8.64272488E+002 -7.34416817E+000 -2.72668569E-001 75.92 <-- SCF 96 -8.64354468E+002 -7.34832478E+000 4.09898257E-002 76.61 <-- SCF 97 -8.64440019E+002 -7.34910011E+000 4.27753610E-002 77.38 <-- SCF 98 -8.64551205E+002 -7.35160679E+000 5.55931487E-002 78.41 <-- SCF 99 -8.64520357E+002 -7.34757138E+000 -1.54239249E-002 78.98 <-- SCF 100 -8.64477775E+002 -7.34381685E+000 -2.12910921E-002 79.64 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -864.4776619127 eV Current free energy (E-TS) = -864.4777750671 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -864.4777184899 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing analysis data to 3D_Atomistic.castep_bin Writing model to 3D_Atomistic.check Overall parallel efficiency rating: Poor (41%) Data was distributed by:- G-vector (8-way); efficiency rating: Poor (41%) Parallel notes: 1) Calculation only took 80.0 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 2 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 |
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