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wife332020铁虫 (小有名气)
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[求助]
结合能 与形成能的计算所需的数据选择
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各位高手好，小弟请教一个问题：我算物相的结合能与形成能时，在输出的castep结果中应该选择哪一个能量数据？比如我要得到Mg 的结合能，我分别算了Mg的基态能量和Mg的单元结构能量，但是castep输出结果中有很多能量值 ，还请各位指教是哪个？谢谢！！ 这个算的是Mg的单元结构能量输出结果： Job started on host PC-201109231216 at Sat Jul 5 11:49:51 2008 +-------------------------------------------------+ | | | 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 5.5 | | 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, J. Gale, D. Jochym | | | | Copyright (c) 2000 - 2010 | | | | 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 Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 21 iterations to a total energy of -972.1949 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 : Mg.check type of calculation : single point energy 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 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 (114951546) 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 **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 16.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 8.000 number of down spins : 8.000 treating system as non-spin-polarized number of bands : 12 ********************* 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-05 eV eigen-energy convergence tolerance : 0.1667E-06 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 : 0.1667E-07 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 : 340.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 2.7958378 -1.6141777 0.0000000 2.2473354 0.0000000 0.0000000 0.0000000 3.2283554 0.0000000 1.1236677 1.9462496 0.0000000 0.0000000 0.0000000 5.1856585 0.0000000 0.0000000 1.2116466 Lattice parameters(A) Cell Angles a = 3.228355 alpha = 90.000000 b = 3.228355 beta = 90.000000 c = 5.185658 gamma = 120.000000 Current cell volume = 46.805535 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 Mg 1 0.333333 0.666667 0.250000 x x Mg 2 -0.333333 -0.666667 0.750000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Mg 24.3050003 Electric Quadrupole Moment (Barn) Mg 0.1994000 Isotope 25 Files used for pseudopotentials: Mg Mg_00PW91.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 9 9 6 Number of kpoints used = 36 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.444444 0.444444 0.416667 0.0246914 + + 2 0.444444 0.444444 0.250000 0.0246914 + + 3 0.444444 0.444444 0.083333 0.0246914 + + 4 0.444444 0.333333 0.416667 0.0493827 + + 5 0.444444 0.333333 0.250000 0.0493827 + + 6 0.444444 0.333333 0.083333 0.0493827 + + 7 0.444444 0.000000 0.416667 0.0246914 + + 8 0.444444 0.000000 0.250000 0.0246914 + + 9 0.444444 0.000000 0.083333 0.0246914 + + 10 0.444444 -0.111111 0.416667 0.0493827 + + 11 0.444444 -0.111111 0.250000 0.0493827 + + 12 0.444444 -0.111111 0.083333 0.0493827 + + 13 0.444444 -0.222222 0.416667 0.0246914 + + 14 0.444444 -0.222222 0.250000 0.0246914 + + 15 0.444444 -0.222222 0.083333 0.0246914 + + 16 0.333333 0.333333 0.416667 0.0082305 + + 17 0.333333 0.333333 0.250000 0.0082305 + + 18 0.333333 0.333333 0.083333 0.0082305 + + 19 0.333333 0.000000 0.416667 0.0246914 + + 20 0.333333 0.000000 0.250000 0.0246914 + + 21 0.333333 0.000000 0.083333 0.0246914 + + 22 0.333333 -0.111111 0.416667 0.0493827 + + 23 0.333333 -0.111111 0.250000 0.0493827 + + 24 0.333333 -0.111111 0.083333 0.0493827 + + 25 0.222222 0.000000 0.416667 0.0246914 + + 26 0.222222 0.000000 0.250000 0.0246914 + + 27 0.222222 0.000000 0.083333 0.0246914 + + 28 0.222222 -0.111111 0.416667 0.0246914 + + 29 0.222222 -0.111111 0.250000 0.0246914 + + 30 0.222222 -0.111111 0.083333 0.0246914 + + 31 0.111111 0.000000 0.416667 0.0246914 + + 32 0.111111 0.000000 0.250000 0.0246914 + + 33 0.111111 0.000000 0.083333 0.0246914 + + 34 0.000000 0.000000 0.416667 0.0041152 + + 35 0.000000 0.000000 0.250000 0.0041152 + + 36 0.000000 0.000000 0.083333 0.0041152 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 24 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.295696E-14 ANG Point group of crystal = 27: D6h, 6/mmm, 6/m 2/m 2/m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 3 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 23.4 MB 2.8 MB | | Electronic energy minimisation requirements 6.0 MB 4.5 MB | | ----------------------------- | | Approx. total storage required per node 29.4 MB 7.3 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 -1.58093648E+003 4.37286637E+001 0.52 <-- SCF 1 -1.94301840E+003 4.64806484E+000 1.81040959E+002 1.11 <-- SCF 2 -1.94788780E+003 3.12158646E+000 2.43470372E+000 1.73 <-- SCF 3 -1.94789800E+003 3.10203193E+000 5.09605314E-003 2.97 <-- SCF 4 -1.94789882E+003 3.08344086E+000 4.12686045E-004 4.27 <-- SCF 5 -1.94790032E+003 3.08340830E+000 7.46850313E-004 5.70 <-- SCF 6 -1.94790072E+003 3.08297252E+000 1.99970253E-004 6.92 <-- SCF 7 -1.94790085E+003 3.08290056E+000 6.51489515E-005 7.95 <-- SCF 8 -1.94790089E+003 3.08293382E+000 1.94715804E-005 8.86 <-- SCF 9 -1.94790090E+003 3.08293953E+000 6.19851408E-006 9.59 <-- SCF 10 -1.94790090E+003 3.08293284E+000 1.96863013E-006 10.22 <-- SCF 11 -1.94790090E+003 3.08292946E+000 5.24357310E-007 10.83 <-- SCF 12 -1.94790090E+003 3.08293125E+000 2.09713342E-007 11.41 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -1947.895107254 eV Final free energy (E-TS) = -1947.900902851 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -1947.898005053 eV Writing model to Mg.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Mg 1 0.00000 0.00000 0.00000 * * Mg 2 0.00000 0.00000 0.00000 * * * ****************************************************** Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 21 iterations to a total energy of -972.1949 eV Charge spilling parameter for spin component 1 = 0.14% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== Mg 1 0.88 7.12 0.00 0.00 8.00 0.00 Mg 2 0.88 7.12 0.00 0.00 8.00 0.00 ============================================================== Bond Population Length (A) ============================================================ ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) ====================================== Mg 1 0.00 Mg 2 0.00 ====================================== Writing model to Mg.check Writing analysis data to Mg.castep_bin Initialisation time = 0.14 s Calculation time = 11.70 s Finalisation time = 0.14 s Total time = 11.98 s 这个算的是Mg的基态能量输出结果： Job started on host PC-201109231216 at Sat Jul 5 11:50:51 2008 +-------------------------------------------------+ | | | 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 5.5 | | 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, J. Gale, D. Jochym | | | | Copyright (c) 2000 - 2010 | | | | 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 Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 21 iterations to a total energy of -972.1949 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 : Mg-gs.check type of calculation : single point energy 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 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 (115051750) 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 **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 8.000 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 4.000 number of down spins : 4.000 treating system as non-spin-polarized number of bands : 8 ********************* 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-05 eV eigen-energy convergence tolerance : 0.1250E-06 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 : 0.1250E-07 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 : 340.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 10.0000000 0.0000000 0.0000000 0.6283185 0.0000000 0.0000000 0.0000000 10.0000000 0.0000000 0.0000000 0.6283185 0.0000000 0.0000000 0.0000000 10.0000000 0.0000000 0.0000000 0.6283185 Lattice parameters(A) Cell Angles a = 10.000000 alpha = 90.000000 b = 10.000000 beta = 90.000000 c = 10.000000 gamma = 90.000000 Current cell volume = 1000.000000 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 1 Total number of species in cell = 1 Max number of any one species = 1 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Mg 1 0.500000 0.500000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Mg 24.3050003 Electric Quadrupole Moment (Barn) Mg 0.1994000 Isotope 25 Files used for pseudopotentials: Mg Mg_00PW91.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 4 Number of kpoints used = 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.375000 0.375000 0.375000 0.1250000 + + 2 0.375000 0.375000 0.125000 0.3750000 + + 3 0.375000 0.125000 0.125000 0.3750000 + + 4 0.125000 0.125000 0.125000 0.1250000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.111022E-14 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 54.1 MB 44.1 MB | | Electronic energy minimisation requirements 23.0 MB 7.0 MB | | ----------------------------- | | Approx. total storage required per node 77.1 MB 51.0 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 -6.89024963E+002 5.21589827E+001 1.00 <-- SCF 1 -9.70051660E+002 -8.33360606E-001 2.81026698E+002 2.39 <-- SCF 2 -9.72044841E+002 -1.89079426E+000 1.99318060E+000 3.81 <-- SCF 3 -9.72506066E+002 -1.78302435E+000 4.61225427E-001 6.05 <-- SCF 4 -9.72510714E+002 -1.78373102E+000 4.64839068E-003 8.47 <-- SCF 5 -9.72511157E+002 -1.78177805E+000 4.43005851E-004 10.95 <-- SCF 6 -9.72511203E+002 -1.77819295E+000 4.58768097E-005 13.19 <-- SCF 7 -9.72511245E+002 -1.77785023E+000 4.19722188E-005 15.17 <-- SCF 8 -9.72511249E+002 -1.77642833E+000 3.79101124E-006 16.98 <-- SCF 9 -9.72511269E+002 -1.77611285E+000 1.97535599E-005 18.86 <-- SCF 10 -9.72511281E+002 -1.77540398E+000 1.24596617E-005 20.66 <-- SCF 11 -9.72511295E+002 -1.77442153E+000 1.32494335E-005 22.41 <-- SCF 12 -9.72511308E+002 -1.77290747E+000 1.36645514E-005 24.17 <-- SCF 13 -9.72511318E+002 -1.77194364E+000 9.90927041E-006 25.88 <-- SCF 14 -9.72511329E+002 -1.77115535E+000 1.07613981E-005 27.62 <-- SCF 15 -9.72511338E+002 -1.77045187E+000 8.87880538E-006 29.39 <-- SCF 16 -9.72511350E+002 -1.76913461E+000 1.21852468E-005 31.17 <-- SCF 17 -9.72511358E+002 -1.76695826E+000 8.47897805E-006 32.97 <-- SCF 18 -9.72511363E+002 -1.76683406E+000 4.45342133E-006 34.53 <-- SCF 19 -9.72511370E+002 -1.76673328E+000 6.67341226E-006 36.11 <-- SCF 20 -9.72511372E+002 -1.76697128E+000 2.17348733E-006 37.66 <-- SCF 21 -9.72511379E+002 -1.76694179E+000 7.24748817E-006 39.23 <-- SCF 22 -9.72511382E+002 -1.76691759E+000 2.91540677E-006 40.81 <-- SCF 23 -9.72511385E+002 -1.76685162E+000 2.83663349E-006 42.36 <-- SCF 24 -9.72511387E+002 -1.76644079E+000 1.85063958E-006 43.95 <-- SCF 25 -9.72511389E+002 -1.76638607E+000 2.30463466E-006 45.41 <-- SCF 26 -9.72511391E+002 -1.76637436E+000 2.23468697E-006 46.80 <-- SCF 27 -9.72511392E+002 -1.76638479E+000 8.66418485E-007 48.14 <-- SCF 28 -9.72511392E+002 -1.76639673E+000 2.27381723E-007 49.45 <-- SCF 29 -9.72511392E+002 -1.76638741E+000 1.69289967E-007 50.83 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -972.5113924131 eV Final free energy (E-TS) = -972.5113924131 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -972.5113924131 eV Writing model to Mg-gs.check ***************** Symmetrised Forces ***************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * Mg 1 0.00000 0.00000 0.00000 * * * ****************************************************** Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 21 iterations to a total energy of -972.1949 eV Charge spilling parameter for spin component 1 = 0.00% Atomic Populations (Mulliken) ----------------------------- Species Ion s p d f Total Charge (e) ============================================================== Mg 1 2.00 6.00 0.00 0.00 8.00 0.00 ============================================================== Bond Population Length (A) ============================================================ ============================================================ Hirshfeld Analysis ------------------ Species Ion Hirshfeld Charge (e) ====================================== Mg 1 0.00 ====================================== Writing model to Mg-gs.check Writing analysis data to Mg-gs.castep_bin Initialisation time = 0.19 s Calculation time = 52.05 s Finalisation time = 0.67 s Total time = 52.91 s |
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wife332020
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