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怒冲星河木虫 (正式写手)
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[求助]
castep声子计算未知原因失败
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用castep对Ni3Pt进行声子计算，不知什么原因失败了 文件如下： 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 Calculation not parallelised. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Ni3Pt.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 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 random number generator seed : randomised (212502906) 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 ***************************** plane wave basis set cut-off : 860.0000 eV size of standard grid : 1.5000 size of fine gmax : 22.5361 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** 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 ********************* 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. : 0.5000E-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 charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 3.5930392 0.0000000 0.0000000 1.7487105 0.0000000 0.0000000 0.0000000 3.5930392 0.0000000 0.0000000 1.7487105 0.0000000 0.0000000 0.0000000 3.5930392 0.0000000 0.0000000 1.7487105 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 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0370370 + + 2 0.416667 0.416667 0.250000 0.1111111 + + 3 0.416667 0.416667 0.083333 0.1111111 + + 4 0.416667 0.250000 0.250000 0.1111111 + + 5 0.416667 0.250000 0.083333 0.2222222 + + 6 0.416667 0.083333 0.083333 0.1111111 + + 7 0.250000 0.250000 0.250000 0.0370370 + + 8 0.250000 0.250000 0.083333 0.1111111 + + 9 0.250000 0.083333 0.083333 0.1111111 + + 10 0.083333 0.083333 0.083333 0.0370370 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 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 39.0 MB 0.0 MB | | Electronic energy minimisation requirements 21.5 MB 15.9 MB | | ----------------------------- | | Approx. total storage required per node 60.5 MB 15.9 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 -1.31061150E+004 0.00000000E+000 0.78 <-- SCF 1 -1.32402763E+004 1.14506873E+001 3.35403379E+001 6.39 <-- SCF 2 -1.35404367E+004 6.40275175E+000 7.50401079E+001 10.64 <-- SCF 3 -1.35541799E+004 5.90166761E+000 3.43577928E+000 13.70 <-- SCF 4 -1.35549192E+004 5.88483534E+000 1.84829656E-001 18.59 <-- SCF 5 -1.35572208E+004 7.21857059E+000 5.75405641E-001 22.23 <-- SCF 6 -1.35527108E+004 5.83193807E+000 -1.12751156E+000 25.86 <-- SCF 7 -1.35526964E+004 5.80084663E+000 -3.59850256E-003 30.64 <-- SCF 8 -1.35526994E+004 5.82002587E+000 7.72961361E-004 34.08 <-- SCF 9 -1.35526997E+004 5.80707011E+000 5.73070765E-005 38.94 <-- SCF 10 -1.35526996E+004 5.80906619E+000 -1.79040618E-005 42.38 <-- SCF 11 -1.35526996E+004 5.80850429E+000 -3.48392411E-006 45.08 <-- SCF 12 -1.35526996E+004 5.80832691E+000 -1.31979697E-009 47.19 <-- SCF 13 -1.35526996E+004 5.80804465E+000 2.44199177E-008 49.28 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -13552.64407174 eV Final free energy (E-TS) = -13552.69959320 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -13552.67183247 eV Writing model to Ni3Pt.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Ni 1 0.00000 0.00000 0.00000 * * Ni 2 0.00000 0.00000 0.00000 * * Ni 3 0.00000 0.00000 0.00000 * * Pt 1 0.00000 0.00000 0.00000 * * * ****************************************************** Writing model to Ni3Pt.check Writing analysis data to Ni3Pt.castep_bin A BibTeX formatted list of references used in this run has been written to Ni3Pt.bib Initialisation time = 0.59 s Calculation time = 49.19 s Finalisation time = 0.16 s Total time = 49.94 s  请各位高手指教 |
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怒冲星河
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