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xiaobo5412金虫 (小有名气)
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[求助]
castep问题求助 已有2人参与
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我用castep进行几何结构优化，出现以后问题，麻烦请各位高手教一下，我刚接触material stdiuo中castep这个模块，不怎么懂。请大家帮我分析下，在给出解决办法，我不甚感激。 因为这个有字数限制。我就删了一部分 Pseudo atomic calculation performed for Li 1s2 2s1 Converged in 18 iterations to a total energy of -188.0291 eV Pseudo atomic calculation performed for B 2s2 2p1 Converged in 16 iterations to a total energy of -70.4905 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5309 eV Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 21 iterations to a total energy of -644.3738 eV Calculation parallelised over 18 processes. Data is distributed by G-vector(2-way) and k-point(9-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : li7Mn_Bo3_3.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 write BibTeX reference list : on 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 (140212572) 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 <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 19.8380 1/A 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 : 370.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 185.0 number of down spins : 185.0 treating system as non-spin-polarized number of bands : 185 ********************* 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 : 0.4432E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 30 charge density mixing amplitude : 1.000 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 ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 600 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-05 eV/atom max ionic |force| tolerance : 0.1000E-01 eV/A max ionic |displacement| tolerance : 0.5000E-03 A max |stress component| tolerance : 0.2000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.8555344 2.2977483 1.5132481 0.7998419 0.0000000 0.0000000 0.0000000 8.7197710 2.9184407 -0.2107665 0.7205677 0.0000000 0.0000000 0.0000000 11.2480000 -0.0529205 -0.1869607 0.5586047 Lattice parameters(A) Cell Angles a = 8.323400 alpha = 71.495000 b = 9.195200 beta = 79.525000 c = 11.248000 gamma = 71.368000 Current cell volume = 770.470690 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 82 Total number of species in cell = 4 Max number of any one species = 36 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Li 1 0.014000 0.653000 0.387000 x x Li 2 0.036000 0.110000 0.032000 x x Li 3 0.055000 0.847000 0.513000 x x Li 4 0.112000 0.165000 0.808900 x x Li 5 0.144000 0.297000 0.085000 x x Li 6 0.172000 0.297000 0.128000 x x Li 7 0.199000 0.761000 0.100000 x x Li 8 0.206000 0.044000 0.592000 x x Li 9 0.211000 0.111000 0.345000 x x Li 10 0.323000 0.652000 0.306000 x x Li 11 0.353000 0.012000 0.040000 x x Li 12 0.422000 0.162000 0.759000 x x Li 13 0.506000 0.085000 0.375000 x x Li 14 0.830000 0.425000 0.040000 x x Li 15 0.845000 0.262000 0.275000 x x Li 16 -0.014000 -0.653000 -0.387000 x x Li 17 -0.036000 -0.110000 -0.032000 x x Li 18 -0.055000 -0.847000 -0.513000 x x Li 19 -0.112000 -0.165000 -0.808900 x x Li 20 -0.144000 -0.297000 -0.085000 x x Li 21 -0.172000 -0.297000 -0.128000 x x Li 22 -0.199000 -0.761000 -0.100000 x x Li 23 -0.206000 -0.044000 -0.592000 x x Li 24 -0.211000 -0.111000 -0.345000 x x Li 25 -0.323000 -0.652000 -0.306000 x x Li 26 -0.353000 -0.012000 -0.040000 x x Li 27 -0.422000 -0.162000 -0.759000 x x Li 28 -0.506000 -0.085000 -0.375000 x x Li 29 -0.830000 -0.425000 -0.040000 x x Li 30 -0.845000 -0.262000 -0.275000 x x B 1 0.056000 0.423000 0.826800 x x B 2 0.091800 0.972300 0.264500 x x B 3 0.222900 0.342200 0.398000 x x B 4 0.550100 0.699500 0.068300 x x B 5 0.621600 0.223000 0.518400 x x B 6 0.730700 0.097200 0.156100 x x B 7 -0.056000 -0.423000 -0.826800 x x B 8 -0.091800 -0.972300 -0.264500 x x B 9 -0.222900 -0.342200 -0.398000 x x B 10 -0.550100 -0.699500 -0.068300 x x B 11 -0.621600 -0.223000 -0.518400 x x B 12 -0.730700 -0.097200 -0.156100 x x O 1 0.143200 0.369200 0.725100 x x O 2 0.016300 0.681000 0.080100 x x O 3 0.044000 0.575400 0.832300 x x O 4 0.098300 0.827000 0.259900 x x O 5 0.004500 0.034300 0.364900 x x O 6 0.174500 0.072800 0.169700 x x O 7 0.115600 0.254900 0.478000 x x O 8 0.222300 0.483400 0.411100 x x O 9 0.330800 0.274100 0.308000 x x O 10 0.340700 0.380300 0.015800 x x O 11 0.424900 0.624900 0.144200 x x O 12 0.555300 0.834900 0.079800 x x O 13 0.522600 0.292200 0.607300 x x O 14 0.628300 0.066300 0.521500 x x O 15 0.724800 0.299400 0.429900 x x O 16 0.318800 0.005600 0.741300 x x O 17 0.708000 0.258800 0.153200 x x O 18 0.819600 0.047800 0.054100 x x O 19 -0.143200 -0.369200 -0.725100 x x O 20 -0.016300 -0.681000 -0.080100 x x O 21 -0.044000 -0.575400 -0.832300 x x O 22 -0.098300 -0.827000 -0.259900 x x O 23 -0.004500 -0.034300 -0.364900 x x O 24 -0.174500 -0.072800 -0.169700 x x O 25 -0.115600 -0.254900 -0.478000 x x O 26 -0.222300 -0.483400 -0.411100 x x O 27 -0.330800 -0.274100 -0.308000 x x O 28 -0.340700 -0.380300 -0.015800 x x O 29 -0.424900 -0.624900 -0.144200 x x O 30 -0.555300 -0.834900 -0.079800 x x O 31 -0.522600 -0.292200 -0.607300 x x O 32 -0.628300 -0.066300 -0.521500 x x O 33 -0.724800 -0.299400 -0.429900 x x O 34 -0.318800 -0.005600 -0.741300 x x O 35 -0.708000 -0.258800 -0.153200 x x O 36 -0.819600 -0.047800 -0.054100 x x Mn 1 0.296600 0.473200 0.580730 x x Mn 2 0.457600 0.393200 0.157650 x x Mn 3 -0.296600 -0.473200 -0.580730 x x Mn 4 -0.457600 -0.393200 -0.157650 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Li 6.9400001 B 10.8100004 O 15.9989996 Mn 54.9379997 Electric Quadrupole Moment (Barn) Li -0.0401000 Isotope 7 B 0.0405900 Isotope 11 O -0.0255800 Isotope 17 Mn 0.3300000 Isotope 55 Files used for pseudopotentials: Li Li_00PBE.usp B B_00PBE.usp O O_00PBE.usp Mn Mn_00PBE.uspcc ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 2 Number of kpoints used = 9 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.333333 0.333333 0.250000 0.1111111 + + 2 0.333333 0.333333 -0.250000 0.1111111 + + 3 0.333333 0.000000 0.250000 0.1111111 + + 4 0.333333 0.000000 -0.250000 0.1111111 + + 5 0.333333 -0.333333 0.250000 0.1111111 + + 6 0.333333 -0.333333 -0.250000 0.1111111 + + 7 0.000000 0.333333 0.250000 0.1111111 + + 8 0.000000 0.333333 -0.250000 0.1111111 + + 9 0.000000 0.000000 0.250000 0.1111111 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG Number of symmetry operations = 2 There are no ionic constraints specified or generated for this cell Point group of crystal = 2: Ci, -1, -1 Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 0 Cell constraints are: 1 2 3 4 5 6 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 430 -2.50466197E+004 7.40223236E-005 72198.27 <-- SCF 431 -2.50466358E+004 1.95558566E-004 72222.78 <-- SCF 432 -2.50466388E+004 3.68878444E-005 72246.06 <-- SCF 433 -2.50466464E+004 9.32835382E-005 72273.71 <-- SCF 434 -2.50466469E+004 5.30544255E-006 72296.80 <-- SCF 435 -2.50466478E+004 1.08714503E-005 72320.05 <-- SCF 436 -2.50466513E+004 4.30850161E-005 72344.04 <-- SCF 437 -2.50466520E+004 8.75333158E-006 72366.66 <-- SCF 438 -2.50466516E+004 -5.15665738E-006 72389.27 <-- SCF 439 -2.50466527E+004 1.41980712E-005 72412.43 <-- SCF 440 -2.50466387E+004 -1.71012689E-004 72438.99 <-- SCF 441 -2.50466387E+004 -3.88840957E-007 72461.60 <-- SCF 442 -2.50466357E+004 -3.60141835E-005 72484.12 <-- SCF 443 -2.50466348E+004 -1.11846176E-005 72506.41 <-- SCF 444 -2.50466340E+004 -1.04060428E-005 72528.59 <-- SCF 445 -2.50466339E+004 -4.17995801E-007 72550.70 <-- SCF 446 -2.50466344E+004 5.70003383E-006 72573.47 <-- SCF 447 -2.50466210E+004 -1.63791136E-004 72596.60 <-- SCF 448 -2.50466205E+004 -6.03398908E-006 72618.78 <-- SCF 449 -2.50466195E+004 -1.23896841E-005 72641.03 <-- SCF 450 -2.50466189E+004 -6.82201124E-006 72663.52 <-- SCF 451 -2.50466189E+004 4.91227542E-007 72686.70 <-- SCF 452 -2.50466228E+004 4.68335141E-005 72712.59 <-- SCF 453 -2.50466321E+004 1.13667154E-004 72739.40 <-- SCF 454 -2.50466390E+004 8.42122690E-005 72765.06 <-- SCF 455 -2.50466372E+004 -2.18044593E-005 72788.41 <-- SCF 456 -2.50466344E+004 -3.48850555E-005 72811.09 <-- SCF 457 -2.50466327E+004 -1.98004319E-005 72833.55 <-- SCF 458 -2.50466317E+004 -1.31229827E-005 72855.76 <-- SCF 459 -2.50466310E+004 -7.81661008E-006 72878.16 <-- SCF 460 -2.50466299E+004 -1.37608394E-005 72900.47 <-- SCF 461 -2.50466262E+004 -4.46947703E-005 72923.34 <-- SCF 462 -2.50466241E+004 -2.57022230E-005 72946.59 <-- SCF 463 -2.50466102E+004 -1.69932875E-004 72969.65 <-- SCF 464 -2.50466085E+004 -1.99216706E-005 72992.09 <-- SCF 465 -2.50466091E+004 7.32795632E-006 73015.46 <-- SCF 466 -2.50466051E+004 -4.94021100E-005 73039.34 <-- SCF 467 -2.50466245E+004 2.37182504E-004 73064.34 <-- SCF 468 -2.50466249E+004 4.00038330E-006 73087.37 <-- SCF 469 -2.50466332E+004 1.01411365E-004 73110.08 <-- SCF 470 -2.50466344E+004 1.42007885E-005 73132.83 <-- SCF 471 -2.50466393E+004 6.03409989E-005 73155.81 <-- SCF 472 -2.50466435E+004 5.11314373E-005 73178.52 <-- SCF 473 -2.50466456E+004 2.60396632E-005 73201.16 <-- SCF 474 -2.50466476E+004 2.36915047E-005 73224.34 <-- SCF 475 -2.50466491E+004 1.88266202E-005 73247.70 <-- SCF 476 -2.50466463E+004 -3.40649994E-005 73270.43 <-- SCF 477 -2.50466459E+004 -5.23668854E-006 73293.31 <-- SCF 478 -2.50466456E+004 -3.30589478E-006 73316.19 <-- SCF 479 -2.50466438E+004 -2.20677510E-005 73338.91 <-- SCF 480 -2.50466428E+004 -1.26507092E-005 73361.18 <-- SCF 481 -2.50466421E+004 -8.50999219E-006 73383.45 <-- SCF 482 -2.50466406E+004 -1.81496096E-005 73405.89 <-- SCF 483 -2.50466401E+004 -5.52354726E-006 73428.34 <-- SCF 484 -2.50466410E+004 1.10294148E-005 73450.62 <-- SCF 485 -2.50466411E+004 8.55181659E-007 73472.85 <-- SCF 486 -2.50466397E+004 -1.77808529E-005 73495.14 <-- SCF 487 -2.50466399E+004 3.42461315E-006 73517.66 <-- SCF 488 -2.50466384E+004 -1.86898044E-005 73540.31 <-- SCF 489 -2.50466374E+004 -1.16970409E-005 73562.98 <-- SCF 490 -2.50466364E+004 -1.32518775E-005 73585.54 <-- SCF 491 -2.50466346E+004 -2.10524608E-005 73608.40 <-- SCF 492 -2.50466330E+004 -1.96495115E-005 73630.65 <-- SCF 493 -2.50466331E+004 1.32600303E-006 73653.31 <-- SCF 494 -2.50466213E+004 -1.43800353E-004 73675.83 <-- SCF 495 -2.50466188E+004 -3.11405800E-005 73699.28 <-- SCF 496 -2.50466439E+004 3.06404070E-004 73726.93 <-- SCF 497 -2.50466355E+004 -1.02338391E-004 73750.54 <-- SCF 498 -2.50466407E+004 6.33280444E-005 73774.05 <-- SCF 499 -2.50466093E+004 -3.83102178E-004 73801.12 <-- SCF 500 -2.50466102E+004 1.13171097E-005 73823.98 <-- SCF 501 -2.50466146E+004 5.34267261E-005 73846.76 <-- SCF 502 -2.50466128E+004 -2.13998063E-005 73869.30 <-- SCF 503 -2.50466144E+004 1.91834872E-005 73891.74 <-- SCF 504 -2.50466161E+004 2.05640494E-005 73915.07 <-- SCF 505 -2.50465953E+004 -2.53872787E-004 73938.41 <-- SCF 506 -2.50465949E+004 -4.45832762E-006 73961.41 <-- SCF 507 -2.50465965E+004 1.95680068E-005 73984.62 <-- SCF 508 -2.50465983E+004 2.14755386E-005 74007.76 <-- SCF 509 -2.50466001E+004 2.24822734E-005 74030.71 <-- SCF 510 -2.50466040E+004 4.73503096E-005 74053.66 <-- SCF 511 -2.50466054E+004 1.63174591E-005 74076.41 <-- SCF 512 -2.50466074E+004 2.51539144E-005 74099.44 <-- SCF 513 -2.50466174E+004 1.21782572E-004 74122.74 <-- SCF 514 -2.50466134E+004 -4.86976249E-005 74145.84 <-- SCF 515 -2.50466325E+004 2.33394153E-004 74171.13 <-- SCF 516 -2.50466340E+004 1.74095587E-005 74194.28 <-- SCF 517 -2.50466315E+004 -3.05867664E-005 74217.34 <-- SCF 518 -2.50466266E+004 -5.91917177E-005 74239.85 <-- SCF 519 -2.50466207E+004 -7.19091901E-005 74263.19 <-- SCF 520 -2.50466305E+004 1.19859131E-004 74289.91 <-- SCF 521 -2.50466402E+004 1.17994230E-004 74314.48 <-- SCF 522 -2.50465932E+004 -5.73492539E-004 74343.27 <-- SCF 523 -2.50466123E+004 2.32485258E-004 74366.72 <-- SCF 524 -2.50464494E+004 -1.98546826E-003 74396.13 <-- SCF 525 -2.50465221E+004 8.85630718E-004 74423.16 <-- SCF 526 -2.50464738E+004 -5.88126978E-004 74448.51 <-- SCF 527 -2.50464697E+004 -5.03692057E-005 74471.98 <-- SCF 528 -2.50464842E+004 1.77068981E-004 74501.15 <-- SCF 529 -2.50465539E+004 8.49724320E-004 74530.33 <-- SCF 530 -2.50465660E+004 1.46983942E-004 74554.88 <-- SCF 531 -2.50465734E+004 9.06183288E-005 74582.08 <-- SCF 532 -2.50465697E+004 -4.44553298E-005 74605.66 <-- SCF 533 -2.50465771E+004 8.91584967E-005 74628.60 <-- SCF 534 -2.50465763E+004 -9.74505064E-006 74651.93 <-- SCF 535 -2.50465935E+004 2.10532820E-004 74677.62 <-- SCF 536 -2.50466158E+004 2.71272549E-004 74701.47 <-- SCF 537 -2.50466213E+004 6.73171456E-005 74724.48 <-- SCF 538 -2.50466316E+004 1.25434145E-004 74747.15 <-- SCF 539 -2.50466347E+004 3.85356488E-005 74769.86 <-- SCF 540 -2.50466419E+004 8.73176879E-005 74792.48 <-- SCF 541 -2.50466437E+004 2.21703694E-005 74815.36 <-- SCF 542 -2.50466471E+004 4.17333929E-005 74838.94 <-- SCF 543 -2.50466394E+004 -9.46053360E-005 74863.63 <-- SCF 544 -2.50466393E+004 -1.38769558E-006 74887.02 <-- SCF 545 -2.50466473E+004 9.76536735E-005 74913.23 <-- SCF 546 -2.50466481E+004 1.00427489E-005 74935.90 <-- SCF 547 -2.50466485E+004 4.96223226E-006 74958.41 <-- SCF 548 -2.50466489E+004 4.76625077E-006 74981.05 <-- SCF 549 -2.50466479E+004 -1.15665406E-005 75003.73 <-- SCF 550 -2.50466478E+004 -2.10334895E-006 75026.31 <-- SCF 551 -2.50466465E+004 -1.50988110E-005 75048.86 <-- SCF 552 -2.50466469E+004 3.87835315E-006 75071.60 <-- SCF 553 -2.50466470E+004 1.53808145E-006 75094.22 <-- SCF 554 -2.50466474E+004 4.73100871E-006 75118.05 <-- SCF 555 -2.50466523E+004 5.96749612E-005 75143.55 <-- SCF 556 -2.50466484E+004 -4.75631548E-005 75168.49 <-- SCF 557 -2.50466412E+004 -8.76678064E-005 75191.18 <-- SCF 558 -2.50466369E+004 -5.18387223E-005 75213.73 <-- SCF 559 -2.50466301E+004 -8.25530058E-005 75236.28 <-- SCF 560 -2.50466274E+004 -3.29539586E-005 75259.12 <-- SCF 561 -2.50466301E+004 3.20999483E-005 75281.59 <-- SCF 562 -2.50466293E+004 -1.01093485E-005 75303.94 <-- SCF 563 -2.50466295E+004 3.47847295E-006 75326.41 <-- SCF 564 -2.50466305E+004 1.19470961E-005 75348.85 <-- SCF 565 -2.50466275E+004 -3.72054802E-005 75371.16 <-- SCF 566 -2.50466269E+004 -7.39241807E-006 75393.41 <-- SCF 567 -2.50466262E+004 -7.90271283E-006 75415.70 <-- SCF 568 -2.50466276E+004 1.64631182E-005 75438.87 <-- SCF 569 -2.50466513E+004 2.89752650E-004 75466.88 <-- SCF 570 -2.50466505E+004 -9.47199696E-006 75490.29 <-- SCF 571 -2.50466521E+004 1.85687801E-005 75512.67 <-- SCF 572 -2.50466528E+004 8.62774928E-006 75535.57 <-- SCF 573 -2.50466491E+004 -4.44518053E-005 75559.68 <-- SCF 574 -2.50466499E+004 9.13996591E-006 75582.62 <-- SCF 575 -2.50466512E+004 1.56724605E-005 75605.96 <-- SCF 576 -2.50466515E+004 4.49032693E-006 75628.75 <-- SCF 577 -2.50466523E+004 8.97715695E-006 75651.17 <-- SCF 578 -2.50466525E+004 2.63453735E-006 75673.48 <-- SCF 579 -2.50466584E+004 7.15860241E-005 75696.93 <-- SCF 580 -2.50466352E+004 -2.82233329E-004 75724.73 <-- SCF 581 -2.50466315E+004 -4.53506398E-005 75747.84 <-- SCF 582 -2.50466339E+004 2.88907237E-005 75770.36 <-- SCF 583 -2.50466337E+004 -1.83357092E-006 75792.55 <-- SCF 584 -2.50466314E+004 -2.84458020E-005 75814.77 <-- SCF 585 -2.50466277E+004 -4.52465312E-005 75839.47 <-- SCF 586 -2.50465969E+004 -3.75613275E-004 75868.59 <-- SCF 587 -2.50466075E+004 1.29112483E-004 75893.43 <-- SCF 588 -2.50466052E+004 -2.76366424E-005 75919.84 <-- SCF 589 -2.50466061E+004 1.13098026E-005 75943.04 <-- SCF 590 -2.50466047E+004 -1.72381823E-005 75965.62 <-- SCF 591 -2.50466058E+004 1.33513225E-005 75989.48 <-- SCF 592 -2.50466230E+004 2.10033823E-004 76016.39 <-- SCF 593 -2.50466208E+004 -2.64970778E-005 76041.89 <-- SCF 594 -2.50466212E+004 4.34856602E-006 76064.52 <-- SCF 595 -2.50466180E+004 -3.89450815E-005 76088.77 <-- SCF 596 -2.50466139E+004 -5.02452220E-005 76116.34 <-- SCF 597 -2.50466153E+004 1.76726205E-005 76139.02 <-- SCF 598 -2.50466139E+004 -1.73142700E-005 76161.73 <-- SCF 599 -2.50466173E+004 4.18159127E-005 76184.92 <-- SCF 600 -2.50465967E+004 -2.51371449E-004 76211.44 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -25046.59673552 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** |
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截断能的影响如何不能判断，因为从文件中可以看到自旋极化产生了影响，我们看文件最终结构给出的体系自旋密度，另外一份文件也就没必要看了。 2*Integrated Spin Density = 0.251472E-12 2*Integrated |Spin Density| = 18.4801 大致可以估计是反铁磁性的。 另外，你做了Mulliken population，很容易看到（我只把有自旋密度的部分列出来了） Species Ion Hirshfeld Charge (e) Spin (hbar) Mn 1 0.36 -2.08 Mn 2 0.36 2.06 Mn 3 0.36 -2.08 Mn 4 0.36 2.06 这四个Mn大致上自旋密度相等，两个反号，也可以分析出是反铁磁性的。 不过依旧难以完全判断你材料本身的磁性（我对自旋优化的方法不是很信任），建议将全部原子修改到高自旋态再进行优化，做个对比，看看是否能够优化得到其他的自旋态能量如何。 |
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我是在精度fine的情况运行的，那个降低计算精度对结构优化的结构会不会影响严重，导致结构优化的结果不正确呢？我在精度fine的情况下，把max，scf增加到了1000次，还是出现了*Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -25047.20598294 eV (energy not corrected for finite basis set) 我算的是锂离子电池正极材料Ll7Mn(BO3)3. 我分别算了四次：nax.scf分别为100,200，600，和1000，结果如下： 1000次的Current total energy = -25046.59673552 eV 600次的Current total energy = -25047.20598294 eV 200次的Current total energy = -200026.4064560 eV 100次的Current total energy = -25044.93256829 eV 这是一些参数设置： output verbosity : normal (1) write checkpoint data to : li7Mn_Bo3_3.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 write BibTeX reference list : on 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 (212807770) 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 <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 19.8380 1/A 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 : 370.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 185.0 number of down spins : 185.0 treating system as non-spin-polarized number of bands : 185 ********************* 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 : 0.4432E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 5 cycles max. number of SCF cycles : 1000 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 30 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 340.0 eV charge density mixing g-vector : 5.000 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 <frequency> : 1668. cm-1 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 |
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这是他的晶格参数： _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3234(15) _cell_length_b 9.1952(17) _cell_length_c 11.248(2) _cell_angle_alpha 71.495(4) _cell_angle_beta 79.525(4) _cell_angle_gamma 71.368(4) _cell_volume 770.5(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.08 _cell_measurement_theta_min 6.74 _exptl_absorpt_coefficient_mu 1.738 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.715464 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 至于有没有磁性我还真是不清楚，其他参数是否经过测试，包括截断能、kpoints我没有经过测试，主要我也不知道怎么测试，就选一些参数设置，然后进行几何结构优化，这是我设置的一些参数，麻烦你帮我看一下： Pseudo atomic calculation performed for Li 1s2 2s1 Converged in 18 iterations to a total energy of -188.0291 eV Pseudo atomic calculation performed for B 2s2 2p1 Converged in 16 iterations to a total energy of -70.4905 e Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5309 eV Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 21 iterations to a total energy of -644.3738 eV Calculation parallelised over 18 processes. Data is distributed by G-vector(2-way) and k-point(9-way) ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : li7Mn_Bo3_3.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 write BibTeX reference list : on 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 (140212572) 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 <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 size of fine grid : 2.1000 size of fine gmax : 19.8380 1/A 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 : 370.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 185.0 number of down spins : 185.0 treating system as non-spin-polarized number of bands : 185 ********************* 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 : 0.4432E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 600 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 30 charge density mixing amplitude : 1.000 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 ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 600 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-05 eV/atom max ionic |force| tolerance : 0.1000E-01 eV/A max ionic |displacement| tolerance : 0.5000E-03 A max |stress component| tolerance : 0.2000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.8555344 2.2977483 1.5132481 0.7998419 0.0000000 0.0000000 0.0000000 8.7197710 2.9184407 -0.2107665 0.7205677 0.0000000 0.0000000 0.0000000 11.2480000 -0.0529205 -0.1869607 0.5586047 Lattice parameters(A) Cell Angles a = 8.323400 alpha = 71.495000 b = 9.195200 beta = 79.525000 c = 11.248000 gamma = 71.368000 Current cell volume = 770.470690 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 82 Total number of species in cell = 4 Max number of any one species = 36 |
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100