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[求助]
CASTEP 计算core -level 光谱，出错求助
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求助：Materials studio CASTEP 计算core -level 光谱，出错提示见下面。另外，看MS的ppt做超晶格后，find symmetry, 然后impose， 但我在寻找find时总说对称性不变，impose对称性的按钮总是灰的，迭代次数已经提到500。请问下面怎么办？非常感谢！ Doing a self consistent calculation for the test configuration Atomic calculation performed for C: 1s2 2s2 2p2 Converged in 54 iterations to an ae energy of -1027.632 eV --------------------------------------- AE eigenvalue nl 10 = -10.04653081 AE eigenvalue nl 20 = -0.50533429 AE eigenvalue nl 21 = -0.19423807 --------------------------------------- PS eigenvalue nl 20 = -0.50532186 PS eigenvalue nl 21 = -0.19421991 --------------------------------------- Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV Identity difference: 6.681124602110227E-004 ============================================================ | Pseudopotential Report - Date of generation 27-04-2015 | ------------------------------------------------------------ | Element: O Ionic charge: 6.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 2s 2.000 -0.881 | | 2p 4.000 -0.332 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.881 1.300 qc 0 | | 2 0 0.250 1.300 qc 0 | | 3 1 -0.332 1.300 qc 0 | | 4 1 0.250 1.300 qc 0 | | loc 2 0.000 1.300 pn 0 | | | | Augmentation charge Rinner = 0.908 | | Partial core correction Rc = 0.908 | ------------------------------------------------------------ | "2|1.3|16.537|18.375|20.212|20UU:21UU(qc=7.5)[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for O: 1s2 2s2 2p4 Converged in 61 iterations to an ae energy of -2040.902 eV --------------------------------------- AE eigenvalue nl 10 = -18.91475256 AE eigenvalue nl 20 = -0.88057101 AE eigenvalue nl 21 = -0.33186952 --------------------------------------- PS eigenvalue nl 20 = -0.88051978 PS eigenvalue nl 21 = -0.33181500 --------------------------------------- Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 Converged in 54 iterations to an ae energy of -7886.857 eV Identity difference: 2.981439863387657E-004 ============================================================ | Pseudopotential Report - Date of generation 27-04-2015 | ------------------------------------------------------------ | Element: Si Ionic charge: 4.00 Level of theory: PBE | | | | Reference Electronic Structure | | Orbital Occupation Energy | | 3s 2.000 -0.397 | | 3p 2.000 -0.150 | | | | Pseudopotential Definition | | Beta l e Rc scheme norm | | 1 0 -0.397 1.797 qc 0 | | 2 0 0.250 1.797 qc 0 | | 3 1 -0.150 1.797 qc 0 | | 4 1 0.250 1.797 qc 0 | | loc 2 0.000 1.797 pn 0 | | | | Augmentation charge Rinner = 1.255 | | Partial core correction Rc = 1.255 | ------------------------------------------------------------ | "2|1.8|3.675|5.512|7.35|30UU:31UU:32LGG[]" | ------------------------------------------------------------ | Author: Chris J. Pickard, Cambridge University | ============================================================ Doing a self consistent calculation for the test configuration Atomic calculation performed for Si: 1s2 2s2 2p6 3s2 3p2 Converged in 54 iterations to an ae energy of -7886.857 eV --------------------------------------- AE eigenvalue nl 10 = -65.63192903 AE eigenvalue nl 20 = -5.12654326 AE eigenvalue nl 21 = -3.51173659 AE eigenvalue nl 30 = -0.39736430 AE eigenvalue nl 31 = -0.14998156 --------------------------------------- PS eigenvalue nl 30 = -0.39734666 PS eigenvalue nl 31 = -0.14996563 --------------------------------------- Pseudo atomic calculation performed for H 1s1 Converged in 13 iterations to a total energy of -12.4854 eV Pseudo atomic calculation performed for C 2s2 2p2 Converged in 18 iterations to a total energy of -148.4496 eV Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -430.8692 eV Pseudo atomic calculation performed for Si 3s2 3p2 Converged in 11 iterations to a total energy of -166.7952 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run with ground state wavefunction. Continuing from previous run with ground state density. Info: CALCULATE_STRESS modified from T to F Info: ELNES_EIGENVALUE_TOL modified from 0.100000E-05 eV to 0.100000E-04 eV Calculation parallelised over 10 processes. Data is distributed by G-vector(10-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : 3D_Atomistic_EELS.check write checkpoint data to : 3D_Atomistic_EELS.check type of calculation : Core level spectra (ELNES, XANES, XES, etc.) stress calculation : off density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : 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 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 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 : on SEDC with : TS correction scheme ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 550.0000 eV finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 134.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 67.00 number of down spins : 67.00 treating system as spin-polarized number of bands : 67 ********************* 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 : 0.8209E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 spin density mixing amplitude : 2.000 cut-off energy for mixing : 550.0 eV ************************ Core Level Spectra Parameters ************************ number of bands : 11432 band convergence tolerance : 0.1000E-04 eV ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 9.3356680 0.0232523 -0.3026448 0.6737344 -0.0014714 0.0216125 0.0249620 10.6260486 -0.0547037 -0.0013791 0.5913184 0.0028890 -0.3158550 -0.0488265 9.8429188 0.0207080 0.0032411 0.6390263 Lattice parameters(A) Cell Angles a = 9.340601 alpha = 90.583195 b = 10.626219 beta = 93.695389 c = 9.848106 gamma = 89.713291 Current cell volume = 975.384322 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 55 Total number of species in cell = 4 Max number of any one species = 32 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x H 1 0.120496 -0.059782 -0.199468 x x H 2 0.296824 -0.053255 -0.124578 x x H 3 -0.352537 -0.109685 -0.074305 x x H 4 -0.193958 -0.069441 -0.151998 x x H 5 0.393738 -0.315440 -0.145800 x x H 6 0.244636 -0.327968 -0.266416 x x H 7 0.271118 -0.442002 -0.137040 x x H 8 -0.303564 -0.332902 0.160394 x x H 9 -0.126145 -0.281883 0.206667 x x H 10 -0.156678 -0.437713 0.143533 x x H 11 0.340171 -0.233627 0.158549 x x H 12 0.215336 -0.358492 0.169943 x x H 13 0.161980 -0.199974 0.201364 x x H 14 -0.383336 -0.383485 -0.163070 x x H 15 -0.228043 -0.478320 -0.175454 x x H 16 -0.253454 -0.343664 -0.279547 x x H 17 0.218303 0.403535 0.056533 x x H 18 0.061735 0.403610 0.145488 x x H 19 0.053638 0.217100 0.298983 x x H 20 0.079648 0.066541 0.229652 x x H 21 -0.153932 0.130083 0.394846 x x H 22 -0.125720 -0.016543 0.311103 x x H 23 -0.294891 0.060487 0.290230 x x H 24 0.286432 0.285840 0.276459 x x H 25 0.377433 0.250614 0.126870 x x H 26 0.320836 0.126254 0.231565 x x H 27 0.005393 0.480346 -0.083971 x x H 28 -0.073577 0.327867 -0.082686 x x H 29 0.089955 0.350405 -0.159371 x x H 30 -0.170075 0.332897 0.268939 x x H 31 -0.320392 0.265995 0.175271 x x H 32 -0.181466 0.333551 0.087122 x x C 1 0.185225 -0.074945 -0.103221 x x C 2 -0.234376 -0.114702 -0.062032 x x C 3 0.279816 -0.341218 -0.158757 x x C 4 -0.191493 -0.339153 0.132923 x x C 5 0.227148 -0.260393 0.137939 x x C 6 -0.267770 -0.380835 -0.177534 x x C 7 0.176488 0.134721 -0.016554 x x C 8 -0.169552 0.082387 0.043606 x x C 9 0.145359 0.217994 0.106161 x x C 10 -0.127213 0.149792 0.178707 x x C 11 0.114057 0.356345 0.061486 x x C 12 0.038962 0.161162 0.204068 x x C 13 -0.178353 0.075706 0.300568 x x C 14 0.292284 0.219570 0.190497 x x C 15 0.028022 0.379467 -0.073414 x x C 16 -0.203606 0.278744 0.176666 x x O 1 0.001649 -0.287175 -0.072482 x x O 2 0.138513 0.012471 -0.000382 x x O 3 -0.187798 -0.043098 0.059388 x x O 4 0.239837 0.170317 -0.113270 x x O 5 -0.187728 0.134574 -0.065860 x x Si 1 0.168867 -0.243572 -0.046261 x x Si 2 -0.169039 -0.283109 -0.043747 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU H 1.0080000 C 12.0109997 O 15.9989996 Si 28.0849991 Electric Quadrupole Moment (Barn) H 0.0028600 Isotope 2 C 0.0332700 Isotope 11 O -0.0255800 Isotope 17 Si 1.0000000 No Isotope Defined Files used for pseudopotentials: H 1|0.8|3.675|7.35|11.025|10UU(qc=6.4)[] C 2|1.4|9.187|11.025|12.862|20UU:21UU(qc=6)[] O 2|1.3|16.537|18.375|20.212|20UU:21UU(qc=7.5)[] Si 2|1.8|3.675|5.512|7.35|30UU:31UU:32LGG[] ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 1 Number of kpoints used = 1 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.000000 1.0000000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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 Maximum deviation from symmetry = 0.00000 ANG Point group of crystal = 1: C1, 1, 1 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 Last known process information: =============================== Name: castepexe.exe State: R (running) SleepAVG: 97% Tgid: 29706 Pid: 29706 PPid: 29691 TracerPid: 0 Uid: 604 604 604 604 Gid: 562 562 562 562 FDSize: 64 Groups: 562 577 VmPeak: 1273020 kB VmSize: 1273020 kB VmLck: 0 kB VmHWM: 641648 kB VmRSS: 496620 kB VmData: 1116708 kB VmStk: 356 kB VmExe: 47148 kB VmLib: 8360 kB VmPTE: 1808 kB StaBrk: 1ea83000 kB Brk: 21eab000 kB StaStk: 7fff0fbf58a0 kB Threads: 2 SigQ: 0/31566 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: 00000000,00000001 |
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