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[求助]
求助：castep计算参数设置没有收敛 已有1人参与
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大侠们帮忙看一下，castep计算的时候计算终止，帮忙分析下原因，俺是新虫，金币不多，送红包，不胜感激。 Job started on host WIN-CUI12KR3JLT at Mon Mar 12 09:54:59 2012 +-------------------------------------------------+ | | | 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 x86_64-windows-msvc2008 on Sep 22 2010 License checkout of MS_castep successful Pseudo atomic calculation performed for C 2s2 2p2 Converged in 18 iterations to a total energy of -145.7148 eV Pseudo atomic calculation performed for Nb 4d4 5s1 Converged in 18 iterations to a total energy of -132.5682 eV Calculation parallelised over 8 nodes. K-points are distributed over 1 groups, each containing 8 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : NbC0.75-.check type of calculation : geometry optimization stress calculation : on 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 : all random number generator seed : randomised (95500629) data distribution : optimal for this architecture optimization strategy : minimize 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 : 680.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 36.00 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 18.00 number of down spins : 18.00 treating system as non-spin-polarized number of bands : 18 ********************* 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. : 0.1000E-05 eV eigen-energy convergence tolerance : 0.4444E-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 cut-off energy for mixing : 680.0 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 geom line minimiser : on with line minimiser tolerance : 0.4000 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) 1.8128798 0.0000000 10.0333333 2.3105724 0.0000000 0.2087437 -0.9064399 1.5700000 10.0333333 -1.1552862 2.0010144 0.2087437 -0.9064399 -1.5700000 10.0333333 -1.1552862 -2.0010144 0.2087437 Lattice parameters(A) Cell Angles a = 10.195799 alpha = 17.715868 b = 10.195799 beta = 17.715868 c = 10.195799 gamma = 17.715868 Current cell volume = 85.671263 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 8 Total number of species in cell = 2 Max number of any one species = 4 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.000000 0.000000 0.000000 x x C 2 0.500000 0.500000 0.500000 x x C 3 0.085000 0.085000 0.085000 x x C 4 -0.085000 -0.085000 -0.085000 x x Nb 1 0.375300 0.375300 0.375300 x x Nb 2 0.208200 0.208200 0.208200 x x Nb 3 -0.375300 -0.375300 -0.375300 x x Nb 4 -0.208200 -0.208200 -0.208200 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 Nb 92.9059982 Electric Quadrupole Moment (Barn) C 0.0332700 Isotope 11 Nb -0.3200000 Isotope 93 Files used for pseudopotentials: C C_00PBE_OP.recpot Nb Nb_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 5 5 1 Number of kpoints used = 9 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.400000 0.400000 0.000000 0.0800000 + + 2 0.400000 0.200000 0.000000 0.1600000 + + 3 0.400000 0.000000 0.000000 0.1600000 + + 4 0.400000 -0.200000 0.000000 0.1600000 + + 5 0.400000 -0.400000 0.000000 0.0800000 + + 6 0.200000 0.200000 0.000000 0.0800000 + + 7 0.200000 0.000000 0.000000 0.1600000 + + 8 0.200000 -0.200000 0.000000 0.0800000 + + 9 0.000000 0.000000 0.000000 0.0400000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 12 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.567835E-14 ANG Point group of crystal = 20: D3d, -3m, -3 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 1 4 4 4 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 24.6 MB 1.1 MB | | Electronic energy minimisation requirements 4.0 MB 2.2 MB | | ----------------------------- | | Approx. total storage required per node 28.6 MB 3.3 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 670.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 2.95789411E+002 13.33 <-- SCF 1 -1.05626659E+003 1.69007000E+002 51.58 <-- SCF 2 -1.17857802E+003 1.52889288E+001 95.66 <-- SCF 3 -1.19770378E+003 2.39071942E+000 146.28 <-- SCF 4 -1.18768454E+003 -1.25240464E+000 203.38 <-- SCF 5 -1.19002094E+003 2.92049752E-001 272.03 <-- SCF 6 -1.19003351E+003 1.57102991E-003 328.61 <-- SCF 7 -1.19030481E+003 3.39135263E-002 400.00 <-- SCF 8 -1.19041254E+003 1.34659379E-002 463.03 <-- SCF 9 -1.19050996E+003 1.21773839E-002 520.38 <-- SCF 10 -1.19056253E+003 6.57080285E-003 580.56 <-- SCF 11 -1.19058354E+003 2.62680624E-003 639.97 <-- SCF 12 -1.19061875E+003 4.40107038E-003 704.11 <-- SCF 13 -1.19063783E+003 2.38561795E-003 760.39 <-- SCF 14 -1.19065019E+003 1.54453070E-003 808.28 <-- SCF 15 -1.19065988E+003 1.21166166E-003 846.38 <-- SCF 16 -1.19066739E+003 9.38140699E-004 884.83 <-- SCF 17 -1.19067357E+003 7.72934095E-004 939.78 <-- SCF 18 -1.19068490E+003 1.41597533E-003 998.20 <-- SCF 19 -1.19069602E+003 1.39036285E-003 1065.27 <-- SCF 20 -1.19070623E+003 1.27582538E-003 1125.22 <-- SCF 21 -1.19071096E+003 5.91417553E-004 1178.59 <-- SCF 22 -1.19071445E+003 4.36306582E-004 1215.36 <-- SCF 23 -1.19071685E+003 3.00355300E-004 1251.39 <-- SCF 24 -1.19072043E+003 4.46927140E-004 1300.14 <-- SCF 25 -1.19073882E+003 2.29822646E-003 1370.19 <-- SCF 26 -1.19074741E+003 1.07457947E-003 1448.33 <-- SCF 27 -1.19074735E+003 -7.51146659E-006 1490.73 <-- SCF 28 -1.19076106E+003 1.71347865E-003 1556.17 <-- SCF 29 -1.19076960E+003 1.06728366E-003 1620.81 <-- SCF 30 -1.19074117E+003 -3.55327266E-003 1691.97 <-- SCF 31 -1.19072965E+003 -1.43972744E-003 1760.28 <-- SCF 32 -1.19073835E+003 1.08727234E-003 1844.50 <-- SCF 33 -1.19074255E+003 5.24346578E-004 1907.55 <-- SCF 34 -1.19074945E+003 8.63111341E-004 1968.62 <-- SCF 35 -1.19074729E+003 -2.70767721E-004 2033.09 <-- SCF 36 -1.19074914E+003 2.31256962E-004 2102.78 <-- SCF 37 -1.19075488E+003 7.17635315E-004 2167.55 <-- SCF 38 -1.19075710E+003 2.78049397E-004 2243.09 <-- SCF 39 -1.19075807E+003 1.21079794E-004 2292.66 <-- SCF 40 -1.19076065E+003 3.22858617E-004 2331.22 <-- SCF 41 -1.19076207E+003 1.76800281E-004 2371.69 <-- SCF 42 -1.19075652E+003 -6.93308090E-004 2429.02 <-- SCF 43 -1.19075587E+003 -8.13515471E-005 2490.98 <-- SCF 44 -1.19075628E+003 5.09991954E-005 2550.58 <-- SCF 45 -1.19075730E+003 1.27927149E-004 2612.64 <-- SCF 46 -1.19075846E+003 1.45410442E-004 2668.20 <-- SCF 47 -1.19075864E+003 2.23254809E-005 2703.95 <-- SCF 48 -1.19075884E+003 2.40050728E-005 2736.91 <-- SCF 49 -1.19075943E+003 7.42082537E-005 2780.12 <-- SCF 50 -1.19076284E+003 4.26343155E-004 2838.33 <-- SCF 51 -1.19076114E+003 -2.12822523E-004 2896.66 <-- SCF 52 -1.19076387E+003 3.42091672E-004 2960.97 <-- SCF 53 -1.19076307E+003 -1.00866789E-004 3013.42 <-- SCF 54 -1.19076105E+003 -2.52379285E-004 3070.77 <-- SCF 55 -1.19076143E+003 4.77462733E-005 3133.86 <-- SCF 56 -1.19076243E+003 1.25240189E-004 3194.70 <-- SCF 57 -1.19076591E+003 4.35059462E-004 3254.66 <-- SCF 58 -1.19076823E+003 2.90287816E-004 3313.03 <-- SCF 59 -1.19077036E+003 2.66266170E-004 3372.36 <-- SCF 60 -1.19076080E+003 -1.19517878E-003 3428.66 <-- SCF 61 -1.19077560E+003 1.84963332E-003 3489.69 <-- SCF 62 -1.19077795E+003 2.93652924E-004 3560.41 <-- SCF 63 -1.19077382E+003 -5.16324967E-004 3607.77 <-- SCF 64 -1.19076072E+003 -1.63784145E-003 3664.77 <-- SCF 65 -1.19076175E+003 1.28802522E-004 3731.28 <-- SCF 66 -1.19076138E+003 -4.59109066E-005 3790.11 <-- SCF 67 -1.19076983E+003 1.05646636E-003 3847.80 <-- SCF 68 -1.19077844E+003 1.07602582E-003 3909.66 <-- SCF 69 -1.19075918E+003 -2.40748530E-003 3967.55 <-- SCF 70 -1.19077302E+003 1.73010234E-003 4029.62 <-- SCF 71 -1.19076575E+003 -9.08829944E-004 4083.39 <-- SCF 72 -1.19076292E+003 -3.53161368E-004 4140.27 <-- SCF 73 -1.19076334E+003 5.22117949E-005 4200.53 <-- SCF 74 -1.19076726E+003 4.89424344E-004 4266.55 <-- SCF 75 -1.19076539E+003 -2.33192976E-004 4312.48 <-- SCF 76 -1.19076374E+003 -2.06511802E-004 4360.77 <-- SCF 77 -1.19076191E+003 -2.28398821E-004 4419.05 <-- SCF 78 -1.19076672E+003 6.01474530E-004 4474.70 <-- SCF 79 -1.19076262E+003 -5.13639728E-004 4532.12 <-- SCF 80 -1.19076304E+003 5.34236333E-005 4595.72 <-- SCF 81 -1.19076328E+003 2.97674100E-005 4637.91 <-- SCF 82 -1.19076286E+003 -5.23097169E-005 4679.80 <-- SCF 83 -1.19076310E+003 2.92610232E-005 4710.77 <-- SCF 84 -1.19076318E+003 1.03282928E-005 4752.89 <-- SCF 85 -1.19076314E+003 -5.09952527E-006 4786.88 <-- SCF 86 -1.19076343E+003 3.58223519E-005 4824.72 <-- SCF 87 -1.19076430E+003 1.09500832E-004 4874.27 <-- SCF 88 -1.19076434E+003 5.10766886E-006 4911.02 <-- SCF 89 -1.19076407E+003 -3.38188541E-005 4942.16 <-- SCF 90 -1.19076277E+003 -1.63019286E-004 4992.80 <-- SCF 91 -1.19076300E+003 2.90907569E-005 5029.89 <-- SCF 92 -1.19076274E+003 -3.23710848E-005 5075.89 <-- SCF 93 -1.19076337E+003 7.80335120E-005 5119.02 <-- SCF 94 -1.19076390E+003 6.66506807E-005 5166.16 <-- SCF 95 -1.19076398E+003 1.01680094E-005 5201.00 <-- SCF 96 -1.19076323E+003 -9.31424459E-005 5239.58 <-- SCF 97 -1.19076274E+003 -6.20175931E-005 5295.06 <-- SCF 98 -1.19076304E+003 3.77185338E-005 5343.91 <-- SCF 99 -1.19076301E+003 -3.76249879E-006 5380.92 <-- SCF 100 -1.19076313E+003 1.55290590E-005 5416.25 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -1190.763134391 eV (energy not corrected for finite basis set) ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll": OMP: System error #126: 找不到指定的模块。 OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be used. OMP: Info #3: Default messages will be us       |
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