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冰凌sunshine金虫 (小有名气)
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[求助]
使用CASTEP进行结构优化的问题已有3人参与
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使用CASTEP进行结构优化时晶格常数变化很大， 角度变化也很大： 优化前 Lattice parameters(A) Cell Angles a = 4.781883 alpha = 66.678640 b = 7.036924 beta = 76.993240 c = 8.357365 gamma = 72.064240 Current cell volume = 243.978270 A**3 优化后Lattice parameters(A) Cell Angles a = 5.207659 alpha = 92.046954 b = 7.338148 beta = 61.546498 c = 10.794881 gamma = 90.795210 Current cell volume = 362.457074 A**3 进而结果和文献上的值相差很大。但是优化前晶格的一些性质比如原子间的距离键角和文献上的是很接近的，这是为什么？求解答  |
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冰凌sunshine
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谢谢你们！！优化前： ************************************ 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 : on 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 : all random number generator seed : randomised (165706886) data distribution : optimal for this architecture optimization strategy : minimize memory(---) *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Wang (1991) Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : FINE plane wave basis set cut-off : 340.0000 eV size of standard grid : 2.0000 finite basis set correction : automatic number of sample energies : 5 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 139.0 net charge of system : 0.000 net spin of system : 1.000 number of up spins : 70.00 number of down spins : 69.00 treating system as spin-polarized number of bands : 85 ********************* 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 : 0.2706E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.2706E-07 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 charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 500 estimated bulk modulus : 200.0 GPa estimated <frequency> : 1668. cm-1 line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.1000E-04 eV/atom max ionic |force| tolerance : 0.3000E-01 eV/A max ionic |displacement| tolerance : 0.1000E-02 A max |stress component| tolerance : 0.5000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.5176738 1.1396214 1.0762393 1.3908010 0.0000000 0.0000000 0.0000000 6.4619993 2.7858329 -0.2452781 0.9723284 0.0000000 0.0000000 0.0000000 8.3573650 -0.0973430 -0.3241146 0.7518142 Lattice parameters(A) Cell Angles a = 4.781883 alpha = 66.678640 b = 7.036924 beta = 76.993240 c = 8.357365 gamma = 72.064240 Current cell volume = 243.978270 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ioins in cell = 23 Total number of species in cell = 4 Max number of any one species = 14 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.124995 0.654135 0.678406 x x H 2 -0.124995 -0.654135 -0.678406 x x O 1 0.678114 0.666810 0.519290 x x O 2 0.818015 0.940711 0.638980 x x O 3 0.290215 0.512311 0.749980 x x O 4 0.698915 0.590711 0.840290 x x O 5 0.778314 0.824010 0.967490 x x O 6 0.171815 0.722911 0.252290 x x O 7 0.314716 0.946611 0.809780 x x O 8 -0.678114 -0.666810 -0.519290 x x O 9 -0.818015 -0.940711 -0.638980 x x O 10 -0.290215 -0.512311 -0.749980 x x O 11 -0.698915 -0.590711 -0.840290 x x O 12 -0.778314 -0.824010 -0.967490 x x O 13 -0.171815 -0.722911 -0.252290 x x O 14 -0.314716 -0.946611 -0.809780 x x P 1 0.629670 0.509160 0.701550 x x P 2 0.644980 0.845860 0.812050 x x P 3 -0.629670 -0.509160 -0.701550 x x P 4 -0.644980 -0.845860 -0.812050 x x Cu 1 0.942940 0.847630 0.428820 x x Cu 2 -0.942940 -0.847630 -0.428820 x x Cu 3 0.000000 0.000000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 优化后： BFGS: Geometry optimization completed successfully. ================================================================================ BFGS: Final Configuration: ================================================================================ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.8628672 0.1091174 1.8601961 1.3485515 0.1981479 -0.1592644 -0.8627821 7.1199124 1.5526988 -0.0992991 0.8243837 0.2112270 1.5897076 -2.4700554 10.3875458 -0.2266550 -0.1587106 0.6018242 Lattice parameters(A) Cell Angles a = 5.207659 alpha = 92.046954 b = 7.338148 beta = 61.546498 c = 10.794881 gamma = 90.795210 Current cell volume = 362.457074 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.178099 0.601230 0.790481 x x H 2 -0.178099 -0.601230 -0.790481 x x O 1 0.703735 0.616176 0.562024 x x O 2 0.876053 0.961725 0.632215 x x O 3 0.309489 0.510337 0.795276 x x O 4 0.750925 0.686516 0.779310 x x O 5 0.822567 0.984350 0.876562 x x O 6 0.214207 0.637897 0.301461 x x O 7 0.375657 0.934179 0.838802 x x O 8 -0.703735 -0.616176 -0.562024 x x O 9 -0.876053 -0.961725 -0.632215 x x O 10 -0.309489 -0.510337 -0.795276 x x O 11 -0.750925 -0.686516 -0.779310 x x O 12 -0.822567 -0.984350 -0.876562 x x O 13 -0.214207 -0.637897 -0.301461 x x O 14 -0.375657 -0.934179 -0.838802 x x P 1 0.644422 0.538462 0.700399 x x P 2 0.694542 0.906620 0.790080 x x P 3 -0.644422 -0.538462 -0.700399 x x P 4 -0.694542 -0.906620 -0.790080 x x Cu 1 0.981062 0.800779 0.459353 x x Cu 2 -0.981062 -0.800779 -0.459353 x x Cu 3 0.000000 0.000000 0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx BFGS: Final Enthalpy = -1.09255616E+004 eV BFGS: Final <frequency> = 2900.44535 cm-1 BFGS: Final bulk modulus = 56.21119 GPa ********************************************************** *** There were at least 1 warnings during this run *** *** => please check the whole of this file carefully! *** ********************************************************** ************************** Symmetrised Forces *************************** * * * Cartesian components (eV/A) * * --------------------------------------------------------------------- * * x y z * * * * H 1 -0.00050 -0.01148 0.00180 * * H 2 0.00050 0.01148 -0.00180 * * O 1 0.00012 0.01839 0.00870 * * O 2 -0.01725 0.00910 -0.00484 * * O 3 -0.01501 -0.00795 -0.00614 * * O 4 -0.01787 0.01807 -0.01037 * * O 5 0.00146 0.00413 -0.01255 * * O 6 -0.00102 0.01756 0.00348 * * O 7 0.01823 0.01379 -0.01883 * * O 8 -0.00012 -0.01839 -0.00870 * * O 9 0.01725 -0.00910 0.00484 * * O 10 0.01501 0.00795 0.00614 * * O 11 0.01787 -0.01807 0.01037 * * O 12 -0.00146 -0.00413 0.01255 * * O 13 0.00102 -0.01756 -0.00348 * * O 14 -0.01823 -0.01379 0.01883 * * P 1 0.00062 0.00289 0.01325 * * P 2 0.00147 -0.01078 -0.00455 * * P 3 -0.00062 -0.00289 -0.01325 * * P 4 -0.00147 0.01078 0.00455 * * Cu 1 -0.00140 -0.00114 -0.00020 * * Cu 2 0.00140 0.00114 0.00020 * * Cu 3 0.00000 0.00000 0.00000 * * * ************************************************************************* *********** Symmetrised Stress Tensor *********** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -0.005825 0.000274 -0.011420 * * y 0.000274 -0.008051 -0.003654 * * z -0.011420 -0.003654 -0.013136 * * * * Pressure: 0.0090 * * * ************************************************* |
18楼2014-06-04 16:59:54
purplesdd
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2楼2014-06-03 11:47:23
冰凌sunshine
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3楼2014-06-03 15:17:59
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