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xmzhang86木虫 (著名写手)
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[求助]
CASTEP优化Rh surface结构出错
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用CASTEP优化Rh 表面结构，不加自旋的话没问题，考虑自选的话总是出错。 要考虑氧原子吸附问题，所以需要考虑自旋。 有做类似结构的朋友遇到过这种情况吗？ |
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xmzhang86
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Info: number of up-spin electrons is equal to the number of down-spins and spin_polarized=true - consider setting spin_polarized=false. Pseudo atomic calculation performed for Rh 4d8 5s1 Converged in 23 iterations to a total energy of -599.4436 eV Pseudo atomic calculation performed for Pt 5d9 6s1 Converged in 20 iterations to a total energy of -712.3363 eV Calculation parallelised over 10 processes. Data is distributed by G-vector(2-way) and k-point(5-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Rh.check type of calculation : geometry optimization stress calculation : off 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 (82001834) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : revised 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 : 200.0000 eV size of standard grid : 1.5000 size of fine gmax : 10.8679 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 184.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 92.00 number of down spins : 92.00 treating system as spin-polarized number of bands : 111 ********************* 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. : 0.1000E-04 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 250 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.1000E-06 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 spin density mixing amplitude : 2.000 cut-off energy for mixing : 200.0 eV charge density mixing g-vector : 1.500 1/A spin 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 : 250 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.5000E-04 eV/atom max ionic |force| tolerance : 0.1000 eV/A max ionic |displacement| tolerance : 0.5000E-02 A max |stress component| tolerance : 0.2000 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 4.7812658 -2.7604651 0.0000000 1.3141259 0.0000000 0.0000000 0.0000000 5.5209302 0.0000000 0.6570630 1.1380664 0.0000000 0.0000000 0.0000000 24.0156413 0.0000000 0.0000000 0.2616289 Lattice parameters(A) Cell Angles a = 5.520930 alpha = 90.000000 b = 5.520930 beta = 90.000000 c = 24.015641 gamma = 120.000000 Current cell volume = 633.941716 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 20 Total number of species in cell = 2 Max number of any one species = 16 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Rh 1 0.000000 0.000000 0.093852 x x Rh 2 0.333333 0.166667 0.000000 x x Rh 3 0.333333 0.166667 0.281555 x x Rh 4 0.166667 0.333333 0.187704 x x Rh 5 0.500000 0.000000 0.093852 x x Rh 6 0.833333 0.166667 0.000000 x x Rh 7 0.833333 0.166667 0.281555 x x Rh 8 0.666667 0.333333 0.187704 x x Rh 9 0.000000 0.500000 0.093852 x x Rh 10 0.333333 0.666667 0.000000 x x Rh 11 0.333333 0.666667 0.281555 x x Rh 12 0.166667 0.833333 0.187704 x x Rh 13 0.500000 0.500000 0.093852 x x Rh 14 0.833333 0.666667 0.000000 x x Rh 15 0.833333 0.666667 0.281555 x x Rh 16 0.666667 0.833333 0.187704 x x Pt 1 0.000000 0.000000 0.375407 x x Pt 2 0.500000 0.000000 0.375407 x x Pt 3 0.000000 0.500000 0.375407 x x Pt 4 0.500000 0.500000 0.375407 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Rh 102.9059982 Pt 195.0899963 Electric Quadrupole Moment (Barn) Rh 1.0000000 No Isotope Defined Pt 1.0000000 No Isotope Defined Files used for pseudopotentials: Rh Rh_00PBE.usp Pt Pt_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 3 3 1 Number of kpoints used = 5 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.333333 0.333333 0.000000 0.2222222 + + 2 0.333333 0.000000 0.000000 0.2222222 + + 3 0.333333 -0.333333 0.000000 0.2222222 + + 4 0.000000 0.333333 0.000000 0.2222222 + + 5 0.000000 0.000000 0.000000 0.1111111 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- There are no symmetry operations specified or generated for this cell Number of ionic constraints = 24 Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 Centre of mass is NOT constrained Set iprint > 1 for details of linear ionic constraints 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 59.4 MB 18.4 MB | | Electronic energy minimisation requirements 17.4 MB 6.9 MB | | ----------------------------- | | Approx. total storage required per node 76.9 MB 25.3 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 3.33946230E+003 0.00000000E+000 1.58 <-- SCF 1 -1.15517190E+004 -4.96804809E+000 7.44559067E+002 7.47 <-- SCF 2 -1.24724456E+004 -1.06781250E+001 4.60363261E+001 12.83 <-- SCF 3 -1.25601628E+004 -1.06438992E+001 4.38586221E+000 19.25 <-- SCF 4 -1.25680303E+004 -1.06109142E+001 3.93374838E-001 25.13 <-- SCF 5 -1.25769764E+004 -1.07984998E+001 4.47304375E-001 31.44 <-- SCF 6 -1.25647299E+004 -1.13749019E+001 -6.12322298E-001 37.62 <-- SCF 7 -1.26372116E+004 -1.04097042E+001 3.62408158E+000 43.68 <-- SCF 8 -1.26385059E+004 -1.04145520E+001 6.47184075E-002 49.03 <-- SCF 9 -1.25719830E+004 -1.13264484E+001 -3.32614545E+000 54.31 <-- SCF 10 -1.25724302E+004 -1.13375228E+001 2.23562822E-002 60.06 <-- SCF 11 -1.25617609E+004 -1.15324144E+001 -5.33464553E-001 65.17 <-- SCF 12 -1.25592451E+004 -1.14883670E+001 -1.25787896E-001 71.44 <-- SCF 13 -1.25580148E+004 -1.14740059E+001 -6.15163602E-002 77.18 <-- SCF 14 -1.25596388E+004 -1.14717850E+001 8.11992890E-002 82.59 <-- SCF 15 -1.25589970E+004 -1.14749233E+001 -3.20883521E-002 87.91 <-- SCF 16 -1.25579067E+004 -1.14154677E+001 -5.45141295E-002 93.06 <-- SCF 17 -1.25581323E+004 -1.14037137E+001 1.12782924E-002 99.24 <-- SCF 18 -1.25581499E+004 -1.13990748E+001 8.79298542E-004 104.68 <-- SCF 19 -1.25581524E+004 -1.13984909E+001 1.26614458E-004 109.87 <-- SCF 20 -1.25581572E+004 -1.13973534E+001 2.40965497E-004 115.13 <-- SCF 21 -1.25581540E+004 -1.13977720E+001 -1.61604213E-004 119.74 <-- SCF 22 -1.25581488E+004 -1.13926325E+001 -2.60878204E-004 124.58 <-- SCF 23 -1.25581484E+004 -1.13921466E+001 -1.93760924E-005 128.24 <-- SCF 24 -1.25581279E+004 -1.13908675E+001 -1.02652914E-003 132.62 <-- SCF 25 -1.25581169E+004 -1.13850057E+001 -5.45768794E-004 137.65 <-- SCF 26 -1.25581244E+004 -1.13798124E+001 3.72418500E-004 142.44 <-- SCF 27 -1.25581298E+004 -1.13718411E+001 2.69300504E-004 147.31 <-- SCF 28 -1.25581360E+004 -1.13662232E+001 3.13027370E-004 151.79 <-- SCF 29 -1.25581388E+004 -1.13676576E+001 1.38633666E-004 155.74 <-- SCF 30 -1.25581549E+004 -1.13631381E+001 8.05070431E-004 160.96 <-- SCF 31 -1.25581319E+004 -1.13457513E+001 -1.14910884E-003 165.26 <-- SCF 32 -1.25581193E+004 -1.13162531E+001 -6.30219523E-004 170.44 <-- SCF 33 -1.25581159E+004 -1.13018829E+001 -1.71635445E-004 175.60 <-- SCF 34 -1.25581121E+004 -1.12856297E+001 -1.91777515E-004 180.54 <-- SCF 35 -1.25580879E+004 -1.12554343E+001 -1.20694291E-003 185.95 <-- SCF 36 -1.25580612E+004 -1.12367278E+001 -1.33638250E-003 191.43 <-- SCF 37 -1.25580631E+004 -1.12342956E+001 9.51152571E-005 195.14 <-- SCF 38 -1.25580522E+004 -1.12261465E+001 -5.44405494E-004 199.94 <-- SCF 39 -1.25580527E+004 -1.12371970E+001 2.34560864E-005 204.06 <-- SCF 40 -1.25580521E+004 -1.12291699E+001 -2.71416535E-005 207.97 <-- SCF 41 -1.25580950E+004 -1.12303981E+001 2.14130881E-003 212.85 <-- SCF 42 -1.25581163E+004 -1.12404052E+001 1.06850204E-003 218.28 <-- SCF 43 -1.25581370E+004 -1.12408047E+001 1.03283134E-003 223.33 <-- SCF 44 -1.25581449E+004 -1.12546255E+001 3.95965338E-004 228.56 <-- SCF 45 -1.25581442E+004 -1.12640164E+001 -3.40467443E-005 233.92 <-- SCF 46 -1.25581483E+004 -1.12600723E+001 2.05845138E-004 237.80 <-- SCF 47 -1.25581491E+004 -1.12595676E+001 3.78021983E-005 241.32 <-- SCF 48 -1.25581477E+004 -1.12618017E+001 -6.95109764E-005 245.66 <-- SCF 49 -1.25581501E+004 -1.12620787E+001 1.18995999E-004 249.13 <-- SCF 50 -1.25581497E+004 -1.12623474E+001 -1.73353524E-005 252.53 <-- SCF 51 -1.25581494E+004 -1.12645152E+001 -1.81245852E-005 255.80 <-- SCF 52 -1.25581468E+004 -1.12767473E+001 -1.27643118E-004 260.11 <-- SCF 53 -1.25581523E+004 -1.12698436E+001 2.71866199E-004 264.19 <-- SCF 54 -1.25581531E+004 -1.12631980E+001 3.99840859E-005 269.20 <-- SCF 55 -1.25581537E+004 -1.12604643E+001 2.99393805E-005 273.92 <-- SCF 56 -1.25581556E+004 -1.12599281E+001 9.64747059E-005 278.09 <-- SCF 57 -1.25581570E+004 -1.12625073E+001 7.22661325E-005 281.99 <-- SCF 58 -1.25581571E+004 -1.12578646E+001 1.13925958E-006 285.46 <-- SCF 59 -1.25581569E+004 -1.12603317E+001 -6.79236866E-006 290.72 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = -0.770842E-02 2*Integrated |Spin Density| = 1.45240 Final energy, E = -12557.92785360 eV Final free energy (E-TS) = -12558.15692413 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -12558.04238886 eV Writing model to Rh.check +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 59.4 MB 18.4 MB | | Geometry minimisation requirements 25.1 MB 6.9 MB | | ----------------------------- | | Approx. total storage required per node 84.6 MB 25.3 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Rh 1 -0.01843(cons'd) -0.00062(cons'd) -0.06348(cons'd) * * Rh 2 -0.06345(cons'd) 0.08605(cons'd) -1.06770(cons'd) * * Rh 3 0.00634 0.04291 0.00827 * * Rh 4 0.06229 -0.08294 0.08121 * * Rh 5 0.06103(cons'd) -0.02576(cons'd) -0.03222(cons'd) * * Rh 6 -0.02981(cons'd) 0.06302(cons'd) -0.95160(cons'd) * * Rh 7 -0.03235 0.03196 -0.03837 * * Rh 8 0.02924 -0.04787 0.09310 * * Rh 9 -0.02108(cons'd) -0.04835(cons'd) -0.05365(cons'd) * * Rh 10 -0.04870(cons'd) 0.07400(cons'd) -1.17131(cons'd) * * Rh 11 0.00572 0.02018 0.02185 * * Rh 12 0.03067 -0.06380 0.13777 * * Rh 13 0.03306(cons'd) -0.02583(cons'd) -0.00358(cons'd) * * Rh 14 -0.03959(cons'd) 0.09674(cons'd) -1.07686(cons'd) * * Rh 15 -0.04660 0.03001 -0.02442 * * Rh 16 0.04486 -0.09671 0.09564 * * Pt 1 0.01159 -0.02577 1.07772 * * Pt 2 -0.00850 -0.01553 1.01767 * * Pt 3 0.01540 0.00217 1.00794 * * Pt 4 0.00832 -0.01386 0.94203 * * * ****************************************************************************** BFGS: finished iteration 0 with enthalpy= -1.25581569E+004 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 0.000000E+000 | 5.000000E-005 | eV | No | <-- BFGS | |F|max | 1.078089E+000 | 1.000000E-001 | eV/A | No | <-- BFGS | |dR|max | 0.000000E+000 | 5.000000E-003 | A | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 1 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.000124 | -12558.156924 | <-- 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 Rh 1 0.000000 0.000000 0.093852 x x Rh 2 0.333333 0.166667 0.000000 x x Rh 3 0.333334 0.166673 0.281556 x x Rh 4 0.166677 0.333326 0.187706 x x Rh 5 0.500000 0.000000 0.093852 x x Rh 6 0.833333 0.166667 0.000000 x x Rh 7 0.833328 0.166669 0.281554 x x Rh 8 0.666672 0.333329 0.187707 x x Rh 9 0.000000 0.500000 0.093852 x x Rh 10 0.333333 0.666667 0.000000 x x Rh 11 0.333334 0.666670 0.281556 x x Rh 12 0.166672 0.833327 0.187708 x x Rh 13 0.500000 0.500000 0.093852 x x Rh 14 0.833333 0.666667 0.000000 x x Rh 15 0.833325 0.666667 0.281554 x x Rh 16 0.666674 0.833323 0.187707 x x Pt 1 0.000002 -0.000003 0.375443 x x Pt 2 0.499999 -0.000003 0.375441 x x Pt 3 0.000003 0.500002 0.375441 x x Pt 4 0.500001 0.499999 0.375439 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -1.25599339E+004 0.00000000E+000 295.17 <-- SCF 1 -1.25581483E+004 -1.12725076E+001 -8.92796433E-002 299.45 <-- SCF 2 -1.25581484E+004 -1.12725079E+001 3.06128428E-006 302.99 <-- SCF 3 -1.25581779E+004 -1.12565589E+001 1.47747794E-003 307.84 <-- SCF 4 -1.25581281E+004 -1.12534278E+001 -2.49201909E-003 313.18 <-- SCF 5 -1.25581578E+004 -1.12540220E+001 1.48466680E-003 318.28 <-- SCF 6 -1.25581199E+004 -1.12601879E+001 -1.89336801E-003 323.29 <-- SCF 7 -1.25581272E+004 -1.12632406E+001 3.64354727E-004 329.34 <-- SCF 8 -1.25581202E+004 -1.12607179E+001 -3.48536694E-004 334.37 <-- SCF 9 -1.25581152E+004 -1.12599282E+001 -2.47914554E-004 338.30 <-- SCF 10 -1.25580250E+004 -1.12633454E+001 -4.51076287E-003 342.90 <-- SCF 11 -1.25580178E+004 -1.12641994E+001 -3.64049966E-004 347.85 <-- SCF 12 -1.25580134E+004 -1.12644582E+001 -2.16344800E-004 352.16 <-- SCF 13 -1.25580203E+004 -1.12630757E+001 3.46148742E-004 357.16 <-- SCF 14 -1.25580331E+004 -1.12637651E+001 6.38500914E-004 361.13 <-- SCF 15 -1.25580723E+004 -1.12672317E+001 1.95726071E-003 365.85 <-- SCF 16 -1.25581023E+004 -1.12679067E+001 1.49928684E-003 371.26 <-- SCF 17 -1.25581167E+004 -1.12654436E+001 7.22513810E-004 375.59 <-- SCF 18 -1.25581207E+004 -1.12695005E+001 2.00561522E-004 379.98 <-- SCF 19 -1.25581209E+004 -1.12700717E+001 1.09992355E-005 383.30 <-- SCF 20 -1.25581205E+004 -1.12698924E+001 -2.30719425E-005 386.47 <-- SCF 21 -1.25581218E+004 -1.12669032E+001 6.75083585E-005 389.73 <-- SCF 22 -1.25581208E+004 -1.12675851E+001 -5.30028835E-005 392.94 <-- SCF 23 -1.25581111E+004 -1.12503001E+001 -4.82869044E-004 398.05 <-- SCF 24 -1.25581133E+004 -1.12306439E+001 1.08092999E-004 404.18 <-- SCF 25 -1.25581092E+004 -1.12381736E+001 -2.02497356E-004 408.83 <-- SCF 26 -1.25580358E+004 -1.12616810E+001 -3.66962338E-003 414.07 <-- SCF 27 -1.25580653E+004 -1.12662348E+001 1.47576352E-003 419.57 <-- SCF 28 -1.25581084E+004 -1.12628885E+001 2.15524690E-003 424.20 <-- SCF 29 -1.25581434E+004 -1.12185506E+001 1.74951007E-003 429.18 <-- SCF 30 -1.25581435E+004 -1.12259427E+001 3.96558859E-006 433.98 <-- SCF 31 -1.25581182E+004 -1.12420565E+001 -1.26704965E-003 439.35 <-- SCF 32 -1.25581426E+004 -1.12391891E+001 1.22353167E-003 444.11 <-- SCF 33 -1.25581374E+004 -1.12133800E+001 -2.63101512E-004 449.23 <-- SCF 34 -1.25581460E+004 -1.12044266E+001 4.28967838E-004 455.55 <-- SCF 35 -1.25581412E+004 -1.12001254E+001 -2.36271964E-004 460.38 <-- SCF 36 -1.25581126E+004 -1.12069561E+001 -1.43376623E-003 465.18 <-- SCF 37 -1.25581090E+004 -1.12210839E+001 -1.77343645E-004 470.58 <-- SCF 38 -1.25581336E+004 -1.12176646E+001 1.22843243E-003 475.29 <-- SCF 39 -1.25581212E+004 -1.12267358E+001 -6.20657457E-004 480.36 <-- SCF 40 -1.25581285E+004 -1.12313613E+001 3.64278957E-004 485.80 <-- SCF 41 -1.25581329E+004 -1.12341679E+001 2.21903607E-004 490.77 <-- SCF 42 -1.25581360E+004 -1.12361535E+001 1.53473687E-004 494.76 <-- SCF 43 -1.25581427E+004 -1.12355835E+001 3.35593419E-004 499.36 <-- SCF 44 -1.25581609E+004 -1.12236714E+001 9.09676033E-004 504.38 <-- SCF 45 -1.25581514E+004 -1.12297298E+001 -4.73675036E-004 509.31 <-- SCF 46 -1.25581525E+004 -1.12258967E+001 5.46688758E-005 515.07 <-- SCF 47 -1.25581657E+004 -1.12232838E+001 6.60020018E-004 519.55 <-- SCF 48 -1.25580834E+004 -1.12352633E+001 -4.11445468E-003 524.28 <-- SCF 49 -1.25580911E+004 -1.12441983E+001 3.85196756E-004 530.12 <-- SCF 50 -1.25581322E+004 -1.12438500E+001 2.05550621E-003 535.58 <-- SCF 51 -1.25581340E+004 -1.12457093E+001 8.72811461E-005 541.30 <-- SCF 52 -1.25581246E+004 -1.12595547E+001 -4.66608561E-004 546.38 <-- SCF 53 -1.25581492E+004 -1.12564997E+001 1.22882890E-003 551.07 <-- SCF 54 -1.25581315E+004 -1.12507079E+001 -8.82831545E-004 556.16 <-- SCF 55 -1.25581480E+004 -1.12546765E+001 8.24364182E-004 561.05 <-- SCF 56 -1.25581496E+004 -1.12534178E+001 7.65006784E-005 566.04 <-- SCF 57 -1.25581445E+004 -1.12513389E+001 -2.54615822E-004 570.42 <-- SCF 58 -1.25581447E+004 -1.12563330E+001 9.06536763E-006 575.40 <-- SCF 59 -1.25581440E+004 -1.12613325E+001 -3.38092121E-005 581.01 <-- SCF 60 -1.25581369E+004 -1.12523065E+001 -3.53463227E-004 586.08 <-- SCF 61 -1.25581350E+004 -1.12502762E+001 -9.28581479E-005 592.09 <-- SCF 62 -1.25581250E+004 -1.12490435E+001 -5.00762607E-004 597.05 <-- SCF 63 -1.25581212E+004 -1.12451634E+001 -1.92261772E-004 602.31 <-- SCF 64 -1.25581418E+004 -1.12458013E+001 1.02904490E-003 607.20 <-- SCF 65 -1.25581324E+004 -1.12433694E+001 -4.68006342E-004 611.87 <-- SCF 66 -1.25581364E+004 -1.12399995E+001 1.98973801E-004 616.95 <-- SCF 67 -1.25581397E+004 -1.12474816E+001 1.66068206E-004 621.98 <-- SCF 68 -1.25581400E+004 -1.12544378E+001 1.23770927E-005 627.37 <-- SCF 69 -1.25581509E+004 -1.12537628E+001 5.45397700E-004 632.10 <-- SCF 70 -1.25581466E+004 -1.12476632E+001 -2.14552076E-004 636.99 <-- SCF 71 -1.25581366E+004 -1.12508537E+001 -5.00750160E-004 641.68 <-- SCF 72 -1.25581304E+004 -1.12518829E+001 -3.05538537E-004 645.85 <-- SCF 73 -1.25581386E+004 -1.12536170E+001 4.05181419E-004 649.34 <-- SCF 74 -1.25581191E+004 -1.12415176E+001 -9.73033704E-004 654.20 <-- SCF 75 -1.25581387E+004 -1.12332594E+001 9.79047410E-004 659.77 <-- SCF 76 -1.25581366E+004 -1.12174015E+001 -1.03366600E-004 664.73 <-- SCF 77 -1.25581318E+004 -1.12175618E+001 -2.41785287E-004 670.02 <-- SCF 78 -1.25581063E+004 -1.12181103E+001 -1.27285370E-003 674.88 <-- SCF 79 -1.25581222E+004 -1.12259620E+001 7.96051319E-004 679.79 <-- SCF 80 -1.25581337E+004 -1.12313312E+001 5.74587399E-004 685.15 <-- SCF 81 -1.25581313E+004 -1.12359154E+001 -1.18956297E-004 690.43 <-- SCF 82 -1.25581391E+004 -1.12383962E+001 3.88946026E-004 696.27 <-- SCF 83 -1.25581453E+004 -1.12383638E+001 3.10723366E-004 700.89 <-- SCF 84 -1.25581537E+004 -1.12381100E+001 4.19506468E-004 706.32 <-- SCF 85 -1.25581491E+004 -1.12374140E+001 -2.30784971E-004 710.57 <-- SCF 86 -1.25581368E+004 -1.12356331E+001 -6.13956473E-004 715.34 <-- SCF 87 -1.25581511E+004 -1.12356070E+001 7.13501054E-004 719.95 <-- SCF 88 -1.25581410E+004 -1.12380688E+001 -5.07578015E-004 725.10 <-- SCF 89 -1.25581257E+004 -1.12405434E+001 -7.60231950E-004 730.40 <-- SCF 90 -1.25581225E+004 -1.12411837E+001 -1.63267786E-004 735.53 <-- SCF 91 -1.25581247E+004 -1.12419698E+001 1.12394370E-004 740.16 <-- SCF 92 -1.25581357E+004 -1.12416055E+001 5.48996669E-004 745.07 <-- SCF 93 -1.25581369E+004 -1.12416031E+001 6.07841775E-005 749.78 <-- SCF 94 -1.25581100E+004 -1.12435833E+001 -1.34742395E-003 754.91 <-- SCF 95 -1.25581153E+004 -1.12351292E+001 2.68158781E-004 760.18 <-- SCF 96 -1.25581025E+004 -1.12279696E+001 -6.43675229E-004 765.62 <-- SCF 97 -1.25580827E+004 -1.12194569E+001 -9.87291189E-004 770.63 <-- SCF 98 -1.25580630E+004 -1.12199899E+001 -9.87148341E-004 775.85 <-- SCF 99 -1.25580729E+004 -1.12249603E+001 4.96706277E-004 780.50 <-- SCF 100 -1.25580829E+004 -1.12237664E+001 4.98721174E-004 785.79 <-- SCF 101 -1.25580633E+004 -1.12216281E+001 -9.78659149E-004 790.63 <-- SCF 102 -1.25580632E+004 -1.12244299E+001 -7.07874905E-006 795.27 <-- SCF 103 -1.25580710E+004 -1.12304232E+001 3.91573474E-004 800.18 <-- SCF 104 -1.25580648E+004 -1.12342847E+001 -3.10667479E-004 805.56 <-- SCF 105 -1.25580625E+004 -1.12355543E+001 -1.16692878E-004 810.19 <-- SCF 106 -1.25580625E+004 -1.12139653E+001 4.53115714E-006 815.04 <-- SCF 107 -1.25580825E+004 -1.12092710E+001 9.99796607E-004 820.30 <-- SCF 108 -1.25580897E+004 -1.11970580E+001 3.60121831E-004 825.79 <-- SCF 109 -1.25581241E+004 -1.12043781E+001 1.71551277E-003 830.70 <-- SCF 110 -1.25579810E+004 -1.12049876E+001 -7.15119786E-003 835.25 <-- SCF 111 -1.25580165E+004 -1.12067880E+001 1.77440249E-003 840.50 <-- SCF 112 -1.25580393E+004 -1.12125443E+001 1.14117599E-003 845.41 <-- SCF 113 -1.25580520E+004 -1.12062761E+001 6.31157661E-004 851.24 <-- SCF 114 -1.25580800E+004 -1.12090082E+001 1.40060447E-003 855.88 <-- SCF 115 -1.25580798E+004 -1.12097073E+001 -9.87238330E-006 860.80 <-- SCF 116 -1.25580689E+004 -1.12039394E+001 -5.43595644E-004 865.77 <-- SCF 117 -1.25580825E+004 -1.11987154E+001 6.80411168E-004 871.07 <-- SCF 118 -1.25580830E+004 -1.12115417E+001 2.19616184E-005 876.15 <-- SCF 119 -1.25581059E+004 -1.12189352E+001 1.14966515E-003 881.80 <-- SCF 120 -1.25580541E+004 -1.12151491E+001 -2.59276939E-003 886.57 <-- SCF 121 -1.25580547E+004 -1.12100414E+001 3.25895038E-005 891.91 <-- SCF 122 -1.25579675E+004 -1.11673293E+001 -4.36113257E-003 896.92 <-- SCF 123 -1.25581144E+004 -1.11648276E+001 7.34141565E-003 902.21 <-- SCF 124 -1.25581580E+004 -1.11719498E+001 2.18058200E-003 907.67 <-- SCF 125 -1.25581765E+004 -1.11570618E+001 9.28557265E-004 913.29 <-- SCF 126 -1.25581566E+004 -1.11659206E+001 -9.97077416E-004 917.96 <-- SCF 127 -1.25581701E+004 -1.11614059E+001 6.77282089E-004 923.35 <-- SCF 128 -1.25582690E+004 -1.11306680E+001 4.94200327E-003 928.39 <-- SCF 129 -1.25582628E+004 -1.11432103E+001 -3.08036694E-004 933.25 <-- SCF 130 -1.25582669E+004 -1.11524947E+001 2.01681371E-004 939.50 <-- SCF 131 -1.25583442E+004 -1.11383330E+001 3.86658871E-003 944.26 <-- SCF 132 -1.25583255E+004 -1.11304693E+001 -9.34625505E-004 949.11 <-- SCF 133 -1.25583125E+004 -1.11232638E+001 -6.48155842E-004 954.29 <-- SCF 134 -1.25583717E+004 -1.11058796E+001 2.95919122E-003 959.92 <-- SCF 135 -1.25582774E+004 -1.11297327E+001 -4.71347246E-003 964.83 <-- SCF 136 -1.25583107E+004 -1.11429397E+001 1.66317712E-003 970.80 <-- SCF 137 -1.25584254E+004 -1.11059896E+001 5.73236449E-003 975.45 <-- SCF 138 -1.25583898E+004 -1.11126382E+001 -1.77874396E-003 980.96 <-- SCF 139 -1.25584054E+004 -1.11093972E+001 7.81879880E-004 986.70 <-- SCF 140 -1.25583793E+004 -1.11091131E+001 -1.30534884E-003 991.30 <-- SCF 141 -1.25584061E+004 -1.11049280E+001 1.33989578E-003 996.32 <-- SCF 142 -1.25584326E+004 -1.10964901E+001 1.32242059E-003 1001.28 <-- SCF 143 -1.25584572E+004 -1.10830009E+001 1.23128875E-003 1007.46 <-- SCF 144 -1.25584663E+004 -1.10785631E+001 4.56539498E-004 1012.70 <-- SCF 145 -1.25584388E+004 -1.10698322E+001 -1.37409189E-003 1017.58 <-- SCF 146 -1.25584388E+004 -1.10687121E+001 -1.03386948E-006 1022.97 <-- SCF 147 -1.25584392E+004 -1.10659024E+001 1.83752673E-005 1027.84 <-- SCF 148 -1.25583867E+004 -1.10655347E+001 -2.62283817E-003 1032.57 <-- SCF 149 -1.25583933E+004 -1.10666966E+001 3.30045225E-004 1037.95 <-- SCF 150 -1.25583613E+004 -1.10641809E+001 -1.59917875E-003 1042.93 <-- SCF 151 -1.25583900E+004 -1.10609254E+001 1.43334365E-003 1048.35 <-- SCF 152 -1.25583722E+004 -1.10662384E+001 -8.87928964E-004 1053.38 <-- SCF 153 -1.25583677E+004 -1.10657816E+001 -2.27217577E-004 1058.58 <-- SCF 154 -1.25583757E+004 -1.10658217E+001 3.98767518E-004 1062.29 <-- SCF 155 -1.25583786E+004 -1.10663681E+001 1.44845039E-004 1066.66 <-- SCF 156 -1.25584256E+004 -1.10630848E+001 2.35210814E-003 1071.51 <-- SCF 157 -1.25584062E+004 -1.10616611E+001 -9.70636539E-004 1076.76 <-- SCF 158 -1.25584023E+004 -1.10604444E+001 -1.95727322E-004 1081.25 <-- SCF 159 -1.25583420E+004 -1.10639781E+001 -3.01286670E-003 1086.14 <-- SCF 160 -1.25583771E+004 -1.10671480E+001 1.75246811E-003 1091.08 <-- SCF 161 -1.25584265E+004 -1.10711229E+001 2.47033186E-003 1095.99 <-- SCF 162 -1.25584208E+004 -1.10717556E+001 -2.86796279E-004 1101.01 <-- SCF 163 -1.25583989E+004 -1.10701195E+001 -1.09174594E-003 1105.71 <-- SCF 164 -1.25583517E+004 -1.10546053E+001 -2.35839184E-003 1111.11 <-- SCF 165 -1.25584027E+004 -1.10528575E+001 2.54952831E-003 1117.04 <-- SCF 166 -1.25584231E+004 -1.10400375E+001 1.01998616E-003 1122.11 <-- SCF 167 -1.25584098E+004 -1.10277405E+001 -6.67464846E-004 1127.24 <-- SCF 168 -1.25584258E+004 -1.10193174E+001 7.98676542E-004 1132.55 <-- SCF 169 -1.25583980E+004 -1.10079169E+001 -1.39006248E-003 1137.61 <-- SCF 170 -1.25583934E+004 -1.10100421E+001 -2.28312698E-004 1143.06 <-- SCF 171 -1.25583820E+004 -1.10098759E+001 -5.68413616E-004 1148.54 <-- SCF 172 -1.25583775E+004 -1.10043158E+001 -2.27127091E-004 1153.71 <-- SCF 173 -1.25583843E+004 -1.09977118E+001 3.38385328E-004 1158.82 <-- SCF 174 -1.25583633E+004 -1.10051809E+001 -1.04707190E-003 1163.56 <-- SCF 175 -1.25584048E+004 -1.10010123E+001 2.07260922E-003 1169.09 <-- SCF 176 -1.25584129E+004 -1.09915547E+001 4.08629086E-004 1174.05 <-- SCF 177 -1.25583999E+004 -1.09890799E+001 -6.53088358E-004 1179.33 <-- SCF 178 -1.25584029E+004 -1.09854672E+001 1.48954194E-004 1185.48 <-- SCF 179 -1.25584134E+004 -1.09835981E+001 5.29401089E-004 1190.06 <-- SCF 180 -1.25584108E+004 -1.09836124E+001 -1.30046444E-004 1195.31 <-- SCF 181 -1.25584118E+004 -1.09871757E+001 4.70740439E-005 1200.55 <-- SCF 182 -1.25584453E+004 -1.09807691E+001 1.67496463E-003 1205.76 <-- SCF 183 -1.25584400E+004 -1.10030715E+001 -2.63102738E-004 1210.60 <-- SCF 184 -1.25584692E+004 -1.09939863E+001 1.45968855E-003 1215.67 <-- SCF 185 -1.25584864E+004 -1.09996058E+001 8.58224232E-004 1220.86 <-- SCF 186 -1.25584882E+004 -1.10035841E+001 8.94875351E-005 1226.50 <-- SCF 187 -1.25584706E+004 -1.09950891E+001 -8.80079572E-004 1231.14 <-- SCF 188 -1.25584526E+004 -1.09878719E+001 -9.00195604E-004 1236.30 <-- SCF 189 -1.25584149E+004 -1.09836960E+001 -1.88454144E-003 1241.21 <-- SCF 190 -1.25584178E+004 -1.09842188E+001 1.48185893E-004 1246.69 <-- SCF 191 -1.25583963E+004 -1.09806316E+001 -1.07848736E-003 1251.41 <-- SCF 192 -1.25583752E+004 -1.09799931E+001 -1.05563247E-003 1256.47 <-- SCF 193 -1.25584151E+004 -1.09777448E+001 1.99680140E-003 1261.07 <-- SCF 194 -1.25584196E+004 -1.09697896E+001 2.26814411E-004 1266.78 <-- SCF 195 -1.25584244E+004 -1.09674510E+001 2.39833613E-004 1271.62 <-- SCF 196 -1.25584243E+004 -1.09646472E+001 -8.21829417E-006 1275.93 <-- SCF 197 -1.25584309E+004 -1.09612491E+001 3.31096220E-004 1280.12 <-- SCF 198 -1.25584421E+004 -1.09605632E+001 5.62634096E-004 1285.36 <-- SCF 199 -1.25584356E+004 -1.09583651E+001 -3.25556082E-004 1289.78 <-- SCF 200 -1.25584410E+004 -1.09555558E+001 2.70530130E-004 1295.13 <-- SCF 201 -1.25584500E+004 -1.09571203E+001 4.46111036E-004 1300.70 <-- SCF 202 -1.25585007E+004 -1.09521474E+001 2.53740191E-003 1305.83 <-- SCF 203 -1.25585318E+004 -1.09494038E+001 1.55428829E-003 1312.02 <-- SCF 204 -1.25585286E+004 -1.09442505E+001 -1.58246073E-004 1317.27 <-- SCF 205 -1.25585485E+004 -1.09413055E+001 9.94293711E-004 1323.59 <-- SCF 206 -1.25585522E+004 -1.09393075E+001 1.84055232E-004 1328.61 <-- SCF 207 -1.25585490E+004 -1.09369498E+001 -1.60404677E-004 1333.60 <-- SCF 208 -1.25585534E+004 -1.09379975E+001 2.21306376E-004 1337.79 <-- SCF 209 -1.25585602E+004 -1.09392251E+001 3.39386746E-004 1341.55 <-- SCF 210 -1.25585509E+004 -1.09357689E+001 -4.63917502E-004 1346.15 <-- SCF 211 -1.25585586E+004 -1.09352243E+001 3.81783758E-004 1350.08 <-- SCF 212 -1.25585492E+004 -1.09341776E+001 -4.66787142E-004 1354.74 <-- SCF 213 -1.25585431E+004 -1.09307712E+001 -3.06211415E-004 1359.98 <-- SCF 214 -1.25585322E+004 -1.09305715E+001 -5.45830892E-004 1364.75 <-- SCF 215 -1.25585325E+004 -1.09280655E+001 1.62998739E-005 1369.40 <-- SCF 216 -1.25585308E+004 -1.09271610E+001 -8.29609053E-005 1372.64 <-- SCF 217 -1.25585344E+004 -1.09269437E+001 1.79832892E-004 1376.87 <-- SCF 218 -1.25585347E+004 -1.09315195E+001 1.29357338E-005 1381.82 <-- SCF 219 -1.25585334E+004 -1.09310712E+001 -6.66317695E-005 1386.21 <-- SCF 220 -1.25585386E+004 -1.09347121E+001 2.63121035E-004 1391.41 <-- SCF 221 -1.25585368E+004 -1.09332930E+001 -9.20913868E-005 1394.95 <-- SCF 222 -1.25585386E+004 -1.09332996E+001 9.12826811E-005 1398.01 <-- SCF 223 -1.25585381E+004 -1.09326985E+001 -2.45008852E-005 1401.00 <-- SCF 224 -1.25585386E+004 -1.09309963E+001 2.47058315E-005 1404.19 <-- SCF 225 -1.25585433E+004 -1.09325461E+001 2.33330593E-004 1407.62 <-- SCF 226 -1.25585488E+004 -1.09204654E+001 2.77613349E-004 1413.22 <-- SCF 227 -1.25585540E+004 -1.09152498E+001 2.56343522E-004 1417.40 <-- SCF 228 -1.25585550E+004 -1.09010344E+001 5.28948440E-005 1422.94 <-- SCF 229 -1.25585592E+004 -1.08985933E+001 2.07738668E-004 1427.96 <-- SCF 230 -1.25585627E+004 -1.08899526E+001 1.75906333E-004 1432.59 <-- SCF 231 -1.25585644E+004 -1.08796437E+001 8.61314528E-005 1438.15 <-- SCF 232 -1.25585678E+004 -1.08666254E+001 1.71408193E-004 1443.91 <-- SCF 233 -1.25585815E+004 -1.08622744E+001 6.81416307E-004 1448.82 <-- SCF 234 -1.25585796E+004 -1.08347367E+001 -9.53765538E-005 1454.19 <-- SCF 235 -1.25585912E+004 -1.08279209E+001 5.82903584E-004 1459.34 <-- SCF 236 -1.25585888E+004 -1.08188278E+001 -1.23322877E-004 1464.49 <-- SCF 237 -1.25585861E+004 -1.08059737E+001 -1.32483875E-004 1469.36 <-- SCF 238 -1.25585856E+004 -1.07992410E+001 -2.62546293E-005 1473.24 <-- SCF 239 -1.25585877E+004 -1.08007151E+001 1.07742708E-004 1476.65 <-- SCF 240 -1.25585868E+004 -1.07949910E+001 -4.80582290E-005 1479.85 <-- SCF 241 -1.25585858E+004 -1.07998832E+001 -4.85529058E-005 1485.22 <-- SCF 242 -1.25585879E+004 -1.07949543E+001 1.05188868E-004 1489.11 <-- SCF 243 -1.25585871E+004 -1.08011316E+001 -3.98529022E-005 1492.40 <-- SCF 244 -1.25585823E+004 -1.08061002E+001 -2.39424153E-004 1496.51 <-- SCF 245 -1.25585844E+004 -1.08113573E+001 1.04732704E-004 1500.00 <-- SCF 246 -1.25585850E+004 -1.08119939E+001 3.02621151E-005 1503.13 <-- SCF 247 -1.25585861E+004 -1.08104322E+001 5.46242964E-005 1506.12 <-- SCF 248 -1.25585830E+004 -1.08187805E+001 -1.54369278E-004 1510.09 <-- SCF 249 -1.25585842E+004 -1.08194276E+001 5.65495734E-005 1513.36 <-- SCF 250 -1.25585845E+004 -1.08173247E+001 1.86242789E-005 1516.44 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -12558.44706189 eV Current free energy (E-TS) = -12558.58452917 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -12558.51579553 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing model to Rh.check Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Error in geom_get_forces - electronic_minimisation of current_cell failed Current trace stack: geom_get_forces geom_BFGS geometry_optimise castep Last known process information: =============================== Name: castepexe.exe State: R (running) SleepAVG: 0% Tgid: 6609 Pid: 6609 PPid: 6591 TracerPid: 0 Uid: 550 550 550 550 Gid: 550 550 550 550 FDSize: 64 Groups: 550 586 VmPeak: 312320 kB VmSize: 312320 kB VmLck: 0 kB VmHWM: 189288 kB VmRSS: 189288 kB VmData: 147304 kB VmStk: 228 kB VmExe: 47148 kB VmLib: 8132 kB VmPTE: 596 kB StaBrk: 0b084000 kB Brk: 12d08000 kB StaStk: 7fff7c8c9590 kB Threads: 2 SigQ: 0/172032 SigPnd: 0000000000000000 ShdPnd: 0000000000000000 SigBlk: 0000000000000000 SigIgn: 0000000001000000 SigCgt: 00000001c00054ef CapInh: 0000000000000000 CapPrm: 0000000000000000 CapEff: 0000000000000000 Cpus_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001 Mems_allowed: 00000000,00000003  MKQGE%U}CI$@9(KUAFTAXIY.jpg |
5楼2014-05-22 20:24:25