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hugoxia木虫 (正式写手)
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[求助]
CASTEP 优化AlOOH 结构问题
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如题，小弟在优化gamma-AlOOH是，始终遇到下面一个问题，请教各位大侠，给予指正，谢谢. 输入文件.param comment : CASTEP calculation from Materials Studio task : GeometryOptimization xc_functional : PBE spin_polarized : false opt_strategy : Default page_wvfns : 0 cut_off_energy : 300.000000000000000 grid_scale : 1.750000000000000 finite_basis_corr : 0 elec_energy_tol : 2.000000000000000e-006 max_scf_cycles : 100 fix_occupancy : false metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_charge_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 11 smearing_width : 0.100000000000000 geom_energy_tol : 2.000000000000000e-005 geom_force_tol : 0.050000000000000 geom_stress_tol : 0.100000000000000 geom_disp_tol : 0.002000000000000 geom_max_iter : 100 geom_method : BFGS fixed_npw : false calculate_ELF : false calculate_stress : false popn_calculate : false calculate_densdiff : false pdos_calculate_weights : false num_dump_cycles : 0 输出文件.castep This version was compiled for linux_x86_64 on Nov 13 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for H 1s1 Converged in 14 iterations to a total energy of -12.3315 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 22 iterations to a total energy of -417.5902 eV Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 15 iterations to a total energy of -53.6093 eV Calculation parallelised over 6 nodes. K-points are distributed over 3 groups, each containing 2 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : 100_3layer_opt.check type of calculation : geometry optimization stress calculation : off 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 : none random number generator seed : randomised (100600300) 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 ***************************** plane wave basis set cut-off : 300.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 102.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 51.00 number of down spins : 51.00 treating system as non-spin-polarized number of bands : 62 ********************* 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. : 0.2000E-05 eV eigen-energy convergence tolerance : 0.9677E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.9677E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 300.0 eV charge density mixing g-vector : 1.500 1/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 line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.2000E-04 eV/atom max ionic |force| tolerance : 0.5000E-01 eV/A max ionic |displacement| tolerance : 0.2000E-02 A max |stress component| tolerance : 0.1000 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 19.3640268 -0.0000001 0.0000002 0.3244772 0.0000000 0.0000000 0.0000001 12.3423175 -0.0000001 0.0000000 0.5090766 0.0000000 0.0000000 0.0000000 3.7423234 0.0000000 0.0000000 1.6789530 Lattice parameters(A) Cell Angles a = 19.364027 alpha = 90.000001 b = 12.342317 beta = 90.000000 c = 3.742323 gamma = 90.000000 Current cell volume = 894.403948 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 30 Total number of species in cell = 3 Max number of any one species = 12 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.075123 0.055444 0.021113 x x H 2 0.225368 0.055444 0.021113 x x H 3 0.150245 0.555444 0.021113 x x H 4 0.075123 1.009693 0.521113 x x H 5 0.225368 1.009693 0.521113 x x H 6 0.150245 0.509693 0.521113 x x H 7 0.000000 0.821391 0.207116 x x H 8 0.000000 0.612645 0.211847 x x H 9 0.000000 0.214253 0.207817 x x H 10 0.000000 0.243746 0.707116 x x H 11 0.000000 0.452492 0.711847 x x H 12 0.000000 0.850884 0.707817 x x O 1 0.075123 0.321391 0.207116 x x O 2 0.225368 0.321391 0.207116 x x O 3 0.075123 0.112645 0.211847 x x O 4 0.225368 0.112645 0.211847 x x O 5 0.150245 0.821391 0.207116 x x O 6 0.150245 0.612645 0.211847 x x O 7 0.075123 0.743746 0.707116 x x O 8 0.225368 0.743746 0.707116 x x O 9 0.075123 0.952492 0.711847 x x O 10 0.225368 0.952492 0.711847 x x O 11 0.150245 0.243746 0.707116 x x O 12 0.150245 0.452492 0.711847 x x Al 1 0.075123 0.714253 0.207817 x x Al 2 0.225368 0.714253 0.207817 x x Al 3 0.150245 0.214253 0.207817 x x Al 4 0.075123 0.350884 0.707817 x x Al 5 0.225368 0.350884 0.707817 x x Al 6 0.150245 0.850884 0.707817 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU H 1.0080000 O 15.9989996 Al 26.9820004 Electric Quadrupole Moment (Barn) H 0.0028600 Isotope 2 O -0.0255800 Isotope 17 Al 0.1403000 Isotope 27 Files used for pseudopotentials: H H_00.recpot O O_00.recpot Al Al_00.recpot ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 2 3 Number of kpoints used = 3 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.250000 0.333333 0.3333333 + + 2 0.000000 0.250000 0.000000 0.3333333 + + 3 0.000000 0.250000 -0.333333 0.3333333 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Centre of mass is NOT constrained Number of cell constraints= 6 Cell constraints are: 0 0 0 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 38.8 MB 0.0 MB | | Electronic energy minimisation requirements 21.1 MB 5.0 MB | | ----------------------------- | | Approx. total storage required per node 59.9 MB 5.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -4.43837645E+003 5.61197356E+001 2.50 <-- SCF 1 -5.09946122E+003 2.63466544E+000 2.20361589E+001 8.70 <-- SCF 2 -5.64194932E+003 -6.10583242E+000 1.80829367E+001 14.98 <-- SCF 3 -5.67354347E+003 -4.91541854E+000 1.05313830E+000 20.99 <-- SCF 4 -5.64900044E+003 -4.79623395E+000 -8.18101262E-001 27.38 <-- SCF 5 -5.64919760E+003 -4.40693848E+000 6.57208092E-003 34.52 <-- SCF 6 -5.64890374E+003 -4.40608699E+000 -9.79518731E-003 41.07 <-- SCF 7 -5.64854941E+003 -4.14707528E+000 -1.18112160E-002 47.84 <-- SCF 8 -5.64839004E+003 -4.05957397E+000 -5.31205789E-003 54.78 <-- SCF 9 -5.64827218E+003 -4.03290178E+000 -3.92891123E-003 61.78 <-- SCF 10 -5.64822151E+003 -3.88725270E+000 -1.68879501E-003 68.76 <-- SCF 11 -5.64807798E+003 -3.79566005E+000 -4.78446540E-003 75.70 <-- SCF 12 -5.64812383E+003 -3.68734647E+000 1.52842853E-003 82.61 <-- SCF 13 -5.64809154E+003 -3.60941905E+000 -1.07641933E-003 89.18 <-- SCF 14 -5.64803080E+003 -3.55407308E+000 -2.02453852E-003 96.14 <-- SCF 15 -5.64807643E+003 -3.49845961E+000 1.52086390E-003 102.62 <-- SCF 16 -5.64806249E+003 -3.42532102E+000 -4.64628508E-004 109.26 <-- SCF 17 -5.64805355E+003 -3.33294081E+000 -2.98154766E-004 115.86 <-- SCF 18 -5.64803833E+003 -3.26007486E+000 -5.07123690E-004 122.56 <-- SCF 19 -5.64804675E+003 -3.19931601E+000 2.80545990E-004 129.16 <-- SCF 20 -5.64804761E+003 -3.15027345E+000 2.85866041E-005 135.61 <-- SCF 21 -5.64805068E+003 -3.09933297E+000 1.02516064E-004 142.24 <-- SCF 22 -5.64805566E+003 -3.04884175E+000 1.66009292E-004 148.66 <-- SCF 23 -5.64805833E+003 -3.01302799E+000 8.90288418E-005 154.46 <-- SCF 24 -5.64805981E+003 -3.00982697E+000 4.93687057E-005 159.88 <-- SCF 25 -5.64805989E+003 -2.99342251E+000 2.42352054E-006 165.29 <-- SCF 26 -5.64806118E+003 -2.98958448E+000 4.31786495E-005 170.40 <-- SCF 27 -5.64806104E+003 -2.98587925E+000 -4.66185259E-006 175.43 <-- SCF 28 -5.64806159E+003 -2.98200374E+000 1.82977816E-005 180.71 <-- SCF 29 -5.64806228E+003 -2.97707150E+000 2.30165009E-005 185.75 <-- SCF 30 -5.64806252E+003 -2.97663488E+000 8.03333924E-006 191.14 <-- SCF 31 -5.64806268E+003 -2.97557632E+000 5.43711682E-006 196.14 <-- SCF 32 -5.64806291E+003 -2.97506418E+000 7.41173861E-006 201.51 <-- SCF 33 -5.64806312E+003 -2.97461066E+000 7.07814106E-006 206.65 <-- SCF 34 -5.64806320E+003 -2.97423510E+000 2.68918181E-006 211.94 <-- SCF 35 -5.64806323E+003 -2.97422448E+000 8.94101906E-007 217.06 <-- SCF 36 -5.64806324E+003 -2.97415460E+000 4.99736929E-007 221.92 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -5648.014676277 eV Final free energy (E-TS) = -5648.063241915 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -5648.038959096 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 38.8 MB 0.0 MB | | Geometry minimisation requirements 26.9 MB 5.0 MB | | ----------------------------- | | Approx. total storage required per node 65.7 MB 5.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * H 1 -0.16450 -0.09449 -0.22639 * * H 2 0.02677 -0.02736 -0.21581 * * H 3 -0.17845 -0.00692 -0.11198 * * H 4 -0.16452 0.09506 -0.22638 * * H 5 0.02674 0.02799 -0.21576 * * H 6 -0.17845 0.00761 -0.11174 * * H 7 -0.22267 -0.18603 -0.05475 * * H 8 0.71746 0.44522 -0.04293 * * H 9 2.24557 -0.27306 -0.04277 * * H 10 -0.22269 0.18654 -0.05476 * * H 11 0.71747 -0.44467 -0.04292 * * H 12 2.24579 0.27366 -0.04280 * * O 1 0.91996 -0.10085 0.02187 * * O 2 0.85373 1.37834 -0.03482 * * O 3 0.46682 1.28247 0.38530 * * O 4 -2.04237 1.00888 0.30744 * * O 5 0.70769 -2.30182 -0.12962 * * O 6 1.09562 1.04092 0.20443 * * O 7 0.91999 0.09495 0.02210 * * O 8 0.85393 -1.38622 -0.03440 * * O 9 0.46581 -1.27931 0.38424 * * O 10 -2.04212 -1.00318 0.30688 * * O 11 0.70731 2.29466 -0.12973 * * O 12 1.09540 -1.03358 0.20370 * * Al 1 0.75155 0.59116 -0.00509 * * Al 2 -5.05008 2.03274 0.01332 * * Al 3 -0.12660 -1.82866 -0.06740 * * Al 4 0.75137 -0.59067 -0.00510 * * Al 5 -5.04978 -2.03234 0.01330 * * Al 6 -0.12676 1.82896 -0.06746 * * * ****************************************************************************** |
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hugoxia
木虫 (正式写手)
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- 虫号: 944992
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- 性别: GG
- 专业: 无机纳米化学
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BFGS: finished iteration 0 with enthalpy= -5.64806324E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 0.000000E+000 | 2.000000E-005 | eV | No | <-- BFGS | |F|max | 5.443851E+000 | 5.000000E-002 | eV/A | No | <-- BFGS | |dR|max | 0.000000E+000 | 2.000000E-003 | A | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 1 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.034698 | -5648.063242 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 1 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.075054 0.055383 0.020629 x x H 2 0.225379 0.055426 0.020651 x x H 3 0.150171 0.555440 0.020874 x x H 4 0.075054 1.009755 0.520629 x x H 5 0.225379 1.009711 0.520651 x x H 6 0.150171 0.509698 0.520874 x x H 7 -0.000092 0.821270 0.206998 x x H 8 0.000297 0.612934 0.211756 x x H 9 0.000929 0.214075 0.207726 x x H 10 -0.000092 0.243867 0.706998 x x H 11 0.000297 0.452203 0.711755 x x H 12 0.000929 0.851062 0.707725 x x O 1 0.075503 0.321326 0.207163 x x O 2 0.225721 0.322286 0.207041 x x O 3 0.075316 0.113478 0.212672 x x O 4 0.224522 0.113300 0.212506 x x O 5 0.150538 0.819897 0.206838 x x O 6 0.150699 0.613321 0.212285 x x O 7 0.075503 0.743807 0.707163 x x O 8 0.225721 0.742846 0.707042 x x O 9 0.075315 0.951661 0.712670 x x O 10 0.224523 0.951840 0.712505 x x O 11 0.150538 0.245236 0.706838 x x O 12 0.150698 0.451821 0.712284 x x Al 1 0.075434 0.714637 0.207806 x x Al 2 0.223278 0.715573 0.207846 x x Al 3 0.150193 0.213065 0.207673 x x Al 4 0.075434 0.350501 0.707806 x x Al 5 0.223278 0.349565 0.707846 x x Al 6 0.150193 0.852072 0.707673 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -5.65035649E+003 -2.95148523E+000 227.26 <-- SCF 1 -5.64898797E+003 -2.98153506E+000 -4.56170847E-002 231.62 <-- SCF 2 -5.64900454E+003 -2.98149881E+000 5.52185614E-004 239.88 <-- SCF 3 -5.64900033E+003 -2.95050170E+000 -1.40382698E-004 246.81 <-- SCF 4 -5.64893234E+003 -2.98818388E+000 -2.26635870E-003 253.86 <-- SCF 5 -5.64898054E+003 -2.98518585E+000 1.60661703E-003 260.66 <-- SCF 6 -5.64898694E+003 -2.98733011E+000 2.13468511E-004 267.52 <-- SCF 7 -5.64898702E+003 -2.99056352E+000 2.65404384E-006 273.08 <-- SCF 8 -5.64898695E+003 -2.99565129E+000 -2.37600021E-006 278.57 <-- SCF 9 -5.64898704E+003 -2.99901210E+000 3.20410047E-006 284.00 <-- SCF 10 -5.64898698E+003 -3.00147269E+000 -2.10067595E-006 289.33 <-- SCF 11 -5.64898715E+003 -3.00349183E+000 5.46292591E-006 294.54 <-- SCF 12 -5.64898726E+003 -3.00503235E+000 3.67369390E-006 299.86 <-- SCF 13 -5.64898749E+003 -3.00753886E+000 7.77425151E-006 305.06 <-- SCF 14 -5.64898759E+003 -3.01021396E+000 3.34845581E-006 310.59 <-- SCF 15 -5.64898764E+003 -3.01186298E+000 1.62145170E-006 316.08 <-- SCF 16 -5.64898774E+003 -3.01334569E+000 3.41646530E-006 321.39 <-- SCF 17 -5.64898790E+003 -3.01473490E+000 5.23476858E-006 326.81 <-- SCF 18 -5.64898808E+003 -3.01562440E+000 5.99368306E-006 332.18 <-- SCF 19 -5.64898828E+003 -3.01638581E+000 6.65421408E-006 337.43 <-- SCF 20 -5.64898838E+003 -3.01698637E+000 3.31926977E-006 342.71 <-- SCF 21 -5.64898840E+003 -3.01738947E+000 7.46975338E-007 347.80 <-- SCF 22 -5.64898841E+003 -3.01778748E+000 4.41648641E-007 352.84 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -5648.940129322 eV Final free energy (E-TS) = -5648.988412294 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -5648.964270808 eV *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * H 1 -0.14512 0.07283 -0.04271 * * H 2 -0.02321 0.11381 -0.06120 * * H 3 -0.11618 0.12245 0.01873 * * H 4 -0.14518 -0.07184 -0.04301 * * H 5 -0.02326 -0.11268 -0.06152 * * H 6 -0.11619 -0.12104 0.01843 * * H 7 -0.19894 -0.20900 -0.05145 * * H 8 0.71191 0.44321 -0.04193 * * H 9 2.25707 -0.25966 -0.04230 * * H 10 -0.19896 0.20952 -0.05146 * * H 11 0.71199 -0.44270 -0.04193 * * H 12 2.25719 0.26029 -0.04233 * * O 1 0.83946 -0.10673 0.01968 * * O 2 0.65906 1.27933 -0.04123 * * O 3 0.46059 1.06526 0.18746 * * O 4 -2.05560 0.86852 0.15189 * * O 5 0.79881 -2.23517 -0.11578 * * O 6 1.01865 0.90572 0.06448 * * O 7 0.83910 0.10095 0.01986 * * O 8 0.65838 -1.28656 -0.04061 * * O 9 0.45972 -1.06324 0.18664 * * O 10 -2.05568 -0.86490 0.15123 * * O 11 0.79835 2.23177 -0.11613 * * O 12 1.01874 -0.90080 0.06452 * * Al 1 0.72780 0.60263 -0.00225 * * Al 2 -4.85676 1.92160 0.00870 * * Al 3 -0.07636 -1.79356 -0.05107 * * Al 4 0.72724 -0.60231 -0.00226 * * Al 5 -4.85619 -1.92136 0.00871 * * Al 6 -0.07642 1.79367 -0.05116 * * * |
2楼2011-07-01 10:37:48
hugoxia
木虫 (正式写手)
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- 专业: 无机纳米化学
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****************************************************************************** +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.034698 | -5648.063242 | <-- min BFGS | trial step | 1.000000 | 0.033150 | -5648.988412 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: improving iteration 1 with line minimization (lambda= 6.065054) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.074710 0.055072 0.018173 x x H 2 0.225435 0.055336 0.018311 x x H 3 0.149797 0.555417 0.019659 x x H 4 0.074710 1.010067 0.518173 x x H 5 0.225435 1.009803 0.518311 x x H 6 0.149797 0.509723 0.519662 x x H 7 -0.000559 0.820659 0.206405 x x H 8 0.001801 0.614398 0.211290 x x H 9 0.005636 0.213177 0.207262 x x H 10 -0.000559 0.244480 0.706405 x x H 11 0.001801 0.450741 0.711290 x x H 12 0.005637 0.851962 0.707261 x x O 1 0.077432 0.320994 0.207400 x x O 2 0.227511 0.326819 0.206663 x x O 3 0.076294 0.117696 0.216851 x x O 4 0.220241 0.116618 0.215840 x x O 5 0.152021 0.812327 0.205432 x x O 6 0.152995 0.616744 0.214502 x x O 7 0.077432 0.744120 0.707403 x x O 8 0.227511 0.738287 0.706669 x x O 9 0.076292 0.947454 0.716838 x x O 10 0.220242 0.948541 0.715833 x x O 11 0.152020 0.252782 0.705431 x x O 12 0.152995 0.448422 0.714493 x x Al 1 0.077009 0.716581 0.207751 x x Al 2 0.212692 0.722258 0.207990 x x Al 3 0.149927 0.207052 0.206942 x x Al 4 0.077008 0.348558 0.707751 x x Al 5 0.212693 0.342881 0.707990 x x Al 6 0.149927 0.858087 0.706941 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -5.63649306E+003 -1.79538757E+000 358.23 <-- SCF 1 -5.65068191E+003 -3.11460065E+000 4.72961608E-001 362.82 <-- SCF 2 -5.65176260E+003 -3.06531912E+000 3.60231240E-002 370.08 <-- SCF 3 -5.65137727E+003 -2.98694051E+000 -1.28443762E-002 377.42 <-- SCF 4 -5.65111078E+003 -3.06554241E+000 -8.88298265E-003 384.72 <-- SCF 5 -5.65122172E+003 -3.11092251E+000 3.69789465E-003 391.79 <-- SCF 6 -5.65119171E+003 -3.15481812E+000 -1.00023235E-003 399.22 <-- SCF 7 -5.65118554E+003 -3.17870753E+000 -2.05844640E-004 406.79 <-- SCF 8 -5.65119323E+003 -3.20511846E+000 2.56561961E-004 414.03 <-- SCF 9 -5.65118550E+003 -3.22805841E+000 -2.57915413E-004 421.25 <-- SCF 10 -5.65118802E+003 -3.25295159E+000 8.41792707E-005 428.34 <-- SCF 11 -5.65118536E+003 -3.28399755E+000 -8.86450042E-005 435.48 <-- SCF 12 -5.65118607E+003 -3.29640972E+000 2.35787949E-005 441.54 <-- SCF 13 -5.65118558E+003 -3.30903770E+000 -1.63631078E-005 447.06 <-- SCF 14 -5.65118455E+003 -3.32074914E+000 -3.44399720E-005 452.89 <-- SCF 15 -5.65118382E+003 -3.34075768E+000 -2.42525379E-005 459.07 <-- SCF 16 -5.65118388E+003 -3.34722080E+000 1.97310470E-006 464.61 <-- SCF 17 -5.65118318E+003 -3.35872528E+000 -2.33090861E-005 470.54 <-- SCF 18 -5.65118365E+003 -3.36902495E+000 1.56100151E-005 476.18 <-- SCF 19 -5.65118438E+003 -3.37483996E+000 2.43643796E-005 481.71 <-- SCF 20 -5.65118434E+003 -3.37971785E+000 -1.29698670E-006 487.29 <-- SCF 21 -5.65118449E+003 -3.38250299E+000 5.19722483E-006 492.83 <-- SCF 22 -5.65118477E+003 -3.38517704E+000 9.30431505E-006 498.04 <-- SCF 23 -5.65118501E+003 -3.38853932E+000 7.72935454E-006 503.31 <-- SCF 24 -5.65118509E+003 -3.39172491E+000 2.79733747E-006 508.82 <-- SCF 25 -5.65118519E+003 -3.39380609E+000 3.31289422E-006 514.00 <-- SCF 26 -5.65118534E+003 -3.39598340E+000 5.02191651E-006 519.21 <-- SCF 27 -5.65118548E+003 -3.39833771E+000 4.70540632E-006 524.46 <-- SCF 28 -5.65118555E+003 -3.39974524E+000 2.34589776E-006 529.91 <-- SCF 29 -5.65118563E+003 -3.40079349E+000 2.52897364E-006 535.25 <-- SCF 30 -5.65118569E+003 -3.40157779E+000 2.10704552E-006 540.61 <-- SCF 31 -5.65118572E+003 -3.40182923E+000 1.03720177E-006 545.84 <-- SCF 32 -5.65118573E+003 -3.40190953E+000 4.15341281E-007 550.78 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy, E = -5651.138750852 eV Final free energy (E-TS) = -5651.185733764 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -5651.162242308 eV *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * H 1 -0.02125 0.80821 0.74430 * * H 2 -0.32565 0.81272 0.67657 * * H 3 0.26663 0.76056 0.63872 * * H 4 -0.02147 -0.80551 0.74278 * * H 5 -0.32545 -0.80960 0.67513 * * H 6 0.26639 -0.75594 0.63592 * * H 7 -0.05710 -0.32068 -0.03207 * * H 8 0.66192 0.41690 -0.03660 * * H 9 2.35877 -0.18950 -0.03338 * * H 10 -0.05728 0.32157 -0.03205 * * H 11 0.66223 -0.41620 -0.03662 * * H 12 2.35823 0.19044 -0.03342 * * O 1 0.33745 -0.16458 -0.00385 * * O 2 -0.54409 0.47208 -0.09009 * * O 3 -0.05114 -0.25690 -0.67431 * * O 4 -1.16298 -0.62895 -0.58734 * * O 5 -5.25959 4.22772 -0.08614 * * O 6 -0.85983 -0.98762 -0.58796 * * O 7 0.33619 0.16119 -0.00368 * * O 8 -0.54612 -0.46571 -0.08877 * * O 9 -0.04999 0.24611 -0.67281 * * O 10 -1.16756 0.62006 -0.58729 * * O 11 -5.24305 -4.19789 -0.08607 * * O 12 -0.85206 0.97017 -0.58474 * * Al 1 0.56875 0.49642 0.01320 * * Al 2 4.26708 -3.73219 0.01857 * * Al 3 -0.17705 -0.34118 0.04012 * * Al 4 0.56645 -0.49762 0.01318 * * Al 5 4.24621 3.72068 0.01870 * * Al 6 -0.17462 0.34521 0.04004 * * * ****************************************************************************** +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.034698 | -5648.063242 | <-- min BFGS | trial step | 1.000000 | 0.033150 | -5648.988412 | <-- min BFGS | line step | 6.065054 | -0.021286 | -5651.185734 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 1 with enthalpy= -5.65118573E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 1.040831E-001 | 2.000000E-005 | eV | No | <-- BFGS | |F|max | 6.748659E+000 | 5.000000E-002 | eV/A | No | <-- BFGS | |dR|max | 2.645886E-001 | 2.000000E-003 | A | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 2 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.065150 | -5651.185734 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 2 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.074804 0.055487 0.019870 x x H 2 0.225335 0.055689 0.019885 x x H 3 0.149974 0.555729 0.020858 x x H 4 0.074804 1.009653 0.519868 x x H 5 0.225335 1.009451 0.519883 x x H 6 0.149974 0.509411 0.520856 x x H 7 -0.000439 0.820706 0.206534 x x H 8 0.001536 0.614143 0.211376 x x H 9 0.004882 0.213361 0.207351 x x H 10 -0.000439 0.244432 0.706534 x x H 11 0.001536 0.450995 0.711376 x x H 12 0.004882 0.851779 0.707351 x x O 1 0.076961 0.321024 0.207326 x x O 2 0.226854 0.325700 0.206653 x x O 3 0.075999 0.116374 0.214750 x x O 4 0.221180 0.115407 0.214098 x x O 5 0.150244 0.816214 0.205724 x x O 6 0.152111 0.615358 0.213082 x x O 7 0.076961 0.744094 0.707329 x x O 8 0.226854 0.739416 0.706659 x x O 9 0.075997 0.948768 0.714741 x x O 10 0.221179 0.949744 0.714092 x x O 11 0.150247 0.248913 0.705723 x x O 12 0.152113 0.449794 0.713079 x x Al 1 0.076700 0.716219 0.207784 x x Al 2 0.216844 0.718825 0.207973 x x Al 3 0.149959 0.208651 0.207206 x x Al 4 0.076699 0.348919 0.707784 x x Al 5 0.216839 0.346309 0.707973 x x Al 6 0.149959 0.856488 0.707205 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -5.64127011E+003 -3.33518098E+000 556.14 <-- SCF 1 -5.65144502E+003 -3.39597290E+000 3.39163455E-001 560.52 <-- SCF 2 -5.65157632E+003 -3.39474009E+000 4.37666999E-003 568.12 <-- SCF 3 -5.65146069E+003 -3.38246214E+000 -3.85423077E-003 575.42 <-- SCF 4 -5.65148480E+003 -3.32678792E+000 8.03509681E-004 582.73 <-- SCF 5 -5.65138145E+003 -3.35797349E+000 -3.44481297E-003 589.83 <-- SCF 6 -5.65145262E+003 -3.33617009E+000 2.37236679E-003 597.02 <-- SCF 7 -5.65144823E+003 -3.31998132E+000 -1.46529420E-004 604.10 <-- SCF 8 -5.65144517E+003 -3.30829074E+000 -1.01934552E-004 610.68 <-- SCF 9 -5.65144309E+003 -3.29696307E+000 -6.93015917E-005 617.02 <-- SCF 10 -5.65144272E+003 -3.28647017E+000 -1.24534186E-005 623.01 <-- SCF 11 -5.65144260E+003 -3.27508251E+000 -3.87199079E-006 628.57 <-- SCF 12 -5.65144288E+003 -3.27137225E+000 9.38925517E-006 633.94 <-- SCF 13 -5.65144334E+003 -3.26511293E+000 1.54338768E-005 639.39 <-- SCF Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... Trapped SIGINT or SIGTERM. Exiting... MPI_CPU_AFFINITY set to RANK, setting affinity of rank 5 pid 7459 on host ChenDR to cpu 5 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 4 pid 7458 on host ChenDR to cpu 4 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 0 pid 7454 on host ChenDR to cpu 0 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 2 pid 7456 on host ChenDR to cpu 2 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 1 pid 7455 on host ChenDR to cpu 1 MPI_CPU_AFFINITY set to RANK, setting affinity of rank 3 pid 7457 on host ChenDR to cpu 3 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source castepexe_mpi.exe 000000000041D738 Unknown Unknown Unknown castepexe_mpi.exe 000000000041D387 Unknown Unknown Unknown castepexe_mpi.exe 0000000000419B8C Unknown Unknown Unknown castepexe_mpi.exe 00000000004785FE Unknown Unknown Unknown castepexe_mpi.exe 00000000007124C2 Unknown Unknown Unknown castepexe_mpi.exe 000000000083E7FF Unknown Unknown Unknown castepexe_mpi.exe 0000000000A52537 Unknown Unknown Unknown castepexe_mpi.exe 0000000000CA7031 Unknown Unknown Unknown castepexe_mpi.exe 0000000000C9B3E7 Unknown Unknown Unknown castepexe_mpi.exe 0000000000CDF1AD Unknown Unknown Unknown castepexe_mpi.exe 0000000000CD3B75 Unknown Unknown Unknown castepexe_mpi.exe 00000000012662F0 Unknown Unknown Unknown castepexe_mpi.exe 000000000123790B Unknown Unknown Unknown castepexe_mpi.exe 000000000122E2D9 Unknown Unknown Unknown castepexe_mpi.exe 0000000001285B41 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A3E2 Unknown Unknown Unknown libc.so.6 00000038B921D974 Unknown Unknown Unknown castepexe_mpi.exe 000000000040A32A Unknown Unknown Unknown MPI Application rank 2 exited before MPI_Finalize() with status 174 最后这一段是什么意思啊，求助。。 |
3楼2011-07-01 10:38:07
hugoxia
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4楼2011-07-07 15:05:52
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5楼2015-12-22 15:46:07
hugoxia
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8楼2022-02-16 17:50:12
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