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[求助]
石墨结构优化失败，大家看这是什么原因?急~~
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在对5X5的石墨进行结构优化的过程中，刚计算了几分钟，就因为下列原因失败了~~最近经常出现这样原因的失败~~到底是哪出错了~~~~ 下面是outmol文件 =============================================================== Materials Studio DMol^3 version 5.5 compiled on Sep 22 2010 09:34:15 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2010, Accelrys Inc. All rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: May 27 14:07:41 2012 Message: License checkout of MS_dmol successful Message: License checkout of MS_dsolid successful Basis set is read from file: C:\PROGRA~1\Accelrys\MATERI~1.5\share\Resources\Quantum\DMol3\BASFILE_v3.5 INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $cell vectors 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 $coordinates C -0.00295804966365 0.01073985810945 10.14284231809821 C -0.00296252974176 2.70307494299080 10.14284219849694 C 4.66103358356346 0.01073935166985 10.14284333034629 C 4.66103130797152 2.70307489406367 10.14284247694750 C 9.32502928226696 0.01073773628329 10.14284241660056 C 9.32502811824219 2.70307391510299 10.14284237055534 C 13.98902544386422 0.01073687099499 10.14284188587392 C 13.98902445216956 2.70307333907488 10.14284185940277 C 18.65302135130919 0.01073785531952 10.14284174181842 C 18.65301585195795 2.70307304829468 10.14284209003769 C -2.33495541887668 4.05058184245581 10.14284169859669 C -2.33495947144302 6.74291162421434 10.14284329132655 C 2.32903583743761 4.05058220805970 10.14284300394829 C 2.32903522310887 6.74291169901869 10.14284687887085 C 6.99303254185096 4.05058191806562 10.14284674568549 C 6.99303254538009 6.74291112294626 10.14284393826154 C 11.65702738962881 4.05057972003706 10.14284186537525 C 11.65702754711610 6.74290986895788 10.14283923825861 C 16.32102124361379 4.05057871948452 10.14283727125494 C 16.32101813797347 6.74290982202438 10.14283751220949 C -4.66695363704756 8.09041838158272 10.14284096484501 C -4.66695700874592 10.78274729908100 10.14284325631673 C -0.00296061583610 8.09041830781900 10.14284617171499 C -0.00296146545430 10.78274942146337 10.14284773556688 C 4.66103548309051 8.09041815760468 10.14284465702844 C 4.66103441859288 10.78274746207077 10.14284289616627 C 9.32502998628601 8.09041610338515 10.14284160035061 C 9.32502971565800 10.78274584850041 10.14283676152782 C 13.98902439000535 8.09041578228567 10.14283784478272 C 13.98902162371909 10.78274673414061 10.14284096319473 C -6.99895054461988 12.13025437689587 10.14284186662834 C -6.99895351322816 14.82258471226446 10.14284856645336 C -2.33495752596812 12.13025494711833 10.14285018090920 C -2.33495778370450 14.82258596609080 10.14284829593499 C 2.32903748823863 12.13025321602564 10.14284451830970 C 2.32903719753290 14.82258388877931 10.14284169865632 C 6.99303321531714 12.13025171370392 10.14283902279185 C 6.99303242470180 14.82258256406325 10.14283857373079 C 11.65702794044600 12.13025280854539 10.14284142399294 C 11.65702539170469 14.82258392367341 10.14284116314760 C -9.33094742121601 16.17009184050250 10.14284311261204 C -9.33095050724131 18.86242752912382 10.14284596954098 C -4.66695501416691 16.17009245919029 10.14284725754458 C -4.66695630450696 18.86242770379489 10.14284440949439 C -0.00296050118424 16.17009000314439 10.14284251425070 C -0.00296203943074 18.86242621801500 10.14284143035122 C 4.66103535585306 16.17008861762124 10.14283836108883 C 4.66103272721223 18.86242434693637 10.14283744591110 C 9.32503056736014 16.17008997159839 10.14283953630906 C 9.32502543344830 18.86242529413993 10.14284156965722 $end ______________________________________________________________________>8 N_atoms = 50 N_atom_types = 1 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 #Warning: no global confinement specs in BASFILE <-- # Task parameters <-- Calculate optimize <-- Opt_energy_convergence 2.0000e-005 <-- Opt_gradient_convergence 4.0000e-003 A <-- Opt_displacement_convergence 5.0000e-003 A <-- Opt_iterations 50 <-- Opt_max_displacement 0.3000 A <-- Symmetry off <-- Max_memory 2048 <-- <-- # Electronic parameters <-- Spin_polarization unrestricted <-- Charge 0 <-- Basis dnp <-- Dftd ts <-- Pseudopotential none <-- Functional pbe <-- Aux_density octupole <-- Integration_grid medium <-- Occupation thermal 0.0050 <-- Cutoff_Global 3.3000 angstrom <-- Scf_density_convergence 1.0000e-005 <-- Scf_charge_mixing 0.2000 <-- Scf_spin_mixing 0.5000 <-- Scf_iterations 50 <-- Scf_diis 6 pulay <-- Kpoints off <-- <-- # Print options <-- Print eigval_last_it <-- <-- # Calculated properties <-- Frequency_analysis on <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) +---------------------------------------------------+ | | | Using DFT-SEDC - the DFT Semi-Empirical | | Dispersion interaction Correction module | | Copyright (c) 2008 Erik McNellis and Joerg Meyer | | Fritz-Haber-Institut der MPG. Distributed under | | the GNU Lesser General Public License (LGPL). | | | +---------------------------------------------------+ Spin unrestricted calculation The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001) Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992) Fractional occupations, iterative stability: Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995), Elsevier, Seminario Politzer eds. Fast Calculation of Electrostatics in Crystals and Large Molecules; Delley: J. Phys. Chem. 100, 6107 (1996) Warning: SYMDEC file generation reset to off Warning: Hessian file is not present for requested vibrational restart. Calculation is Spin_unrestricted Lattice: translation vector [a0] 1 0.000000000 0.000000000 0.000000000 translation vector [a0] 2 0.000000000 0.000000000 0.000000000 translation vector [a0] 3 0.000000000 0.000000000 0.000000000 Cell volume 0.000 a0^3 Warning: at least C1 SYM file should be there for optgeom Carbon nbas= 1, z= 6, nrfn= 7, rcut= 6.24, e_ref= -0.057115 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -10.005038Ha -272.2511eV n=2 L=0 occ= 2.00 e= -0.481323Ha -13.0975eV n=2 L=1 occ= 2.00 e= -0.166893Ha -4.5414eV n=2 L=0 occ= 0.00 e= -1.482892Ha -40.3516eV n=2 L=1 occ= 0.00 e= -1.166937Ha -31.7540eV n=3 L=2 occ= 0.00 e= -2.722144Ha -74.0733eV n=3 L=2 occ= 0.00 e= -1.385417Ha -37.6991eV eliminated Symmetry orbitals C1 n norb representation 1 700 a total number of valence orbitals: 700 cell charge= 0.000000 active electron number 300.0 (without charge= 300.0 ) electron temperature= 0.005_Ha 0.14_eV 1579._K Cell specified has vanishing volume cutrc3, rlaca= 6.23600 fa,ra 1 -Infinity 2.08E+00 2.08E-01 0.00E+00 2.08E+00 -Infinity -1.01E+01< fa,ra 2 -Infinity 2.08E-01 2.08E-02 0.00E+00 2.08E-01 -Infinity -8.67E+03< fa,ra 3 -Infinity 2.08E-02 2.08E-03 0.00E+00 2.08E-02 -Infinity -8.66E+06< fa,ra 4 -Infinity 2.08E-03 2.08E-04 0.00E+00 2.08E-03 -Infinity -8.66E+09< fa,ra 5 -Infinity 2.08E-04 2.08E-05 0.00E+00 2.08E-04 -Infinity -8.66E+12< fa,ra 6 -Infinity 2.08E-05 2.08E-06 0.00E+00 2.08E-05 -Infinity -8.66E+15< fa,ra 7 -Infinity 2.08E-06 2.08E-07 0.00E+00 2.08E-06 -Infinity -8.66E+18< fa,ra 8 -Infinity 2.08E-07 2.08E-08 0.00E+00 2.08E-07 -Infinity -8.66E+21< fa,ra 9 -Infinity 2.08E-08 2.08E-09 0.00E+00 2.08E-08 -Infinity -8.66E+24< fa,ra10 -Infinity 2.08E-09 2.08E-10 0.00E+00 2.08E-09 -Infinity -8.66E+27< fa,ra11 -Infinity 2.08E-10 2.08E-11 0.00E+00 2.08E-10 -Infinity -8.66E+30< fa,ra12 -Infinity 2.08E-11 2.08E-12 0.00E+00 2.08E-11 -Infinity -8.66E+33< fa,ra13 -Infinity 2.08E-12 2.08E-13 0.00E+00 2.08E-12 -Infinity -8.66E+36< fa,ra14 -Infinity 2.08E-13 2.08E-14 0.00E+00 2.08E-13 -Infinity -8.66E+39< fa,ra15 -Infinity 2.08E-14 2.08E-15 0.00E+00 2.08E-14 -Infinity -8.66E+42< fa,ra16 -Infinity 2.08E-15 2.08E-16 0.00E+00 2.08E-15 -Infinity -8.66E+45< Message: DMol3 job failed Error: DMol3 exiting ***error in subroutine cutrc3 error fa, going back to debugging mode: cutrc3 ***error in subroutine cutrc3 error fa, going back to debugging mode: cutrc3 |
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