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cdmc木虫 (正式写手)
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【求助】为什么我按照教程操作都会计算失败？
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刚装了MS4.2, 初学。按照李明宪老师的教程操作计算NaCl的能带，结果如下 难道是license的问题吗？ task : BandStructure continuation : default spin_polarized : false bs_nextra_bands : 12 opt_strategy : Memory page_wvfns : -1 bs_eigenvalue_tol : 1.000000000000000e-005 calculate_stress : false popn_calculate : false calculate_densdiff : false pdos_calculate_weights : true num_dump_cycles : 0 [ Last edited by freshgirl on 2009-6-25 at 17:19 ] |
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cdmc
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2楼2008-11-29 10:18:57
zdhlover
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3楼2008-11-29 10:59:17
cdmc
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4楼2008-11-29 20:35:08
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5楼2008-11-29 22:37:14
cdmc
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激动啊，终于有大侠出现了。 其实也不能说完全失败，因为计算过程并没有跳出失败什么的对话框。最后也有castep band structure的能级图，但是对应的castep partial density of states没有结果，和教程的不一样啊。 在计算的时候可是选了DOS这一项的啊。 文件：3D Atomistic_BandStr.param 内容：task : BandStructure continuation : default spin_polarized : false bs_nextra_bands : 12 opt_strategy : Memory page_wvfns : -1 bs_eigenvalue_tol : 1.000000000000000e-005 calculate_stress : false popn_calculate : false calculate_densdiff : false pdos_calculate_weights : false num_dump_cycles : 0 文件：3D Atomistic_DOS.param 内容：task : BandStructure continuation : default spin_polarized : false bs_nextra_bands : 12 opt_strategy : Memory page_wvfns : -1 bs_eigenvalue_tol : 1.000000000000000e-005 calculate_stress : false popn_calculate : false calculate_densdiff : false pdos_calculate_weights : true num_dump_cycles : 0 |
6楼2008-11-30 22:07:53
zdhlover
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7楼2008-11-30 22:22:14
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8楼2008-12-01 14:45:04
cdmc
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正是因为选了没有结果才奇怪。非常感谢两位的帮助。 这是我的3D Atomistic.castp文件的内容，不知道能不能分析出什么原因啊？ +-------------------------------------------------+ | | | 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 4.2 | | 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 - 2007 | | | | 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 MS Windows on Jul 24 2007 License checkout of MS_castep successful Pseudo atomic calculation performed for Na 2s2 2p6 3s1 Converged in 20 iterations to a total energy of -1302.0545 eV Pseudo atomic calculation performed for Cl 3s2 3p5 Converged in 19 iterations to a total energy of -406.0278 eV Calculation parallelised over 2 nodes. K-points are distributed over 2 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 3D_Atomistic.check type of calculation : single point energy stress calculation : off density difference 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 (220524000) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 330.0000 eV size of standard grid : 1.7500 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 : 8 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.5000E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 charge density mixing g-vector : 1.500 1/A ******************************************************************************* |
9楼2008-12-01 19:41:33
cdmc
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这是下面一半的内容。 ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 0.0000000 2.8200000 2.8200000 -1.1140399 1.1140399 1.1140399 2.8200000 0.0000000 2.8200000 1.1140399 -1.1140399 1.1140399 2.8200000 2.8200000 0.0000000 1.1140399 1.1140399 -1.1140399 Lattice parameters(A) Cell Angles a = 3.988082 alpha = 60.000000 b = 3.988082 beta = 60.000000 c = 3.988082 gamma = 60.000000 Current cell volume = 44.851536 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 2 Total number of species in cell = 2 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 Na 1 0.000000 0.000000 0.000000 x x Cl 1 0.500000 0.500000 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Na 22.9899998 Cl 35.4529991 Electric Quadrupole Moment (Barn) Na 0.1006000 Isotope 23 Cl -0.0811000 Isotope 35 Files used for pseudopotentials: Na Na_00PBE.usp Cl Cl_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 28 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0092593 + + 2 0.416667 0.416667 0.250000 0.0277778 + + 3 0.416667 0.416667 0.083333 0.0277778 + + 4 0.416667 0.416667 -0.083333 0.0277778 + + 5 0.416667 0.416667 -0.250000 0.0277778 + + 6 0.416667 0.416667 -0.416667 0.0277778 + + 7 0.416667 0.250000 0.250000 0.0277778 + + 8 0.416667 0.250000 0.083333 0.0555556 + + 9 0.416667 0.250000 -0.083333 0.0555556 + + 10 0.416667 0.250000 -0.250000 0.0555556 + + 11 0.416667 0.250000 -0.416667 0.0555556 + + 12 0.416667 0.083333 0.083333 0.0277778 + + 13 0.416667 0.083333 -0.083333 0.0555556 + + 14 0.416667 0.083333 -0.250000 0.0555556 + + 15 0.416667 0.083333 -0.416667 0.0555556 + + 16 0.416667 -0.083333 -0.083333 0.0277778 + + 17 0.416667 -0.083333 -0.250000 0.0555556 + + 18 0.416667 -0.250000 -0.250000 0.0277778 + + 19 0.250000 0.250000 0.250000 0.0092593 + + 20 0.250000 0.250000 0.083333 0.0277778 + + 21 0.250000 0.250000 -0.083333 0.0277778 + + 22 0.250000 0.250000 -0.250000 0.0277778 + + 23 0.250000 0.083333 0.083333 0.0277778 + + 24 0.250000 0.083333 -0.083333 0.0555556 + + 25 0.250000 0.083333 -0.250000 0.0555556 + + 26 0.250000 -0.083333 -0.083333 0.0277778 + + 27 0.083333 0.083333 0.083333 0.0092593 + + 28 0.083333 0.083333 -0.083333 0.0277778 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 48 There are no ionic constraints specified or generated for this cell 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 18.4 MB 7.9 MB | | Electronic energy minimisation requirements 2.4 MB 1.1 MB | | ----------------------------- | | Approx. total storage required per node 20.7 MB 9.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.57417434E+003 1.47 <-- SCF 1 -1.67946960E+003 5.26476252E+001 2.77 <-- SCF 2 -1.71514401E+003 1.78372092E+001 3.55 <-- SCF 3 -1.71569333E+003 2.74658700E-001 4.38 <-- SCF 4 -1.71551383E+003 -8.97491053E-002 5.56 <-- SCF 5 -1.71550475E+003 -4.53929694E-003 6.69 <-- SCF 6 -1.71551146E+003 3.35516968E-003 7.78 <-- SCF 7 -1.71551175E+003 1.40758105E-004 8.92 <-- SCF 8 -1.71551177E+003 1.12850660E-005 9.70 <-- SCF 9 -1.71551177E+003 2.44628217E-007 10.48 <-- SCF 10 -1.71551177E+003 1.19909046E-007 11.27 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -1715.511769321 eV (energy not corrected for finite basis set) ************** Symmetrised Forces *************** * * * Cartesian components (eV/A) * * --------------------------------------------- * * x y z * * * * Na 1 0.00000 0.00000 0.00000 * * Cl 1 0.00000 0.00000 0.00000 * * * ************************************************* Writing model to 3D_Atomistic.check Writing analysis data to 3D_Atomistic.castep_bin Initialisation time = 0.53 s Calculation time = 11.20 s Finalisation time = 0.05 s Total time = 11.78 s |
10楼2008-12-01 19:41:55