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关于castep费米能级和修正的问题，求前辈帮忙..
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各位大神，初学castep有几个问题想问下。 1.缺陷形成能中的费米能级，有些文章上面直接是相对于完美晶体的价带顶，有些文章是有了个△V的修正。请问以哪个为主？ 2.我的captep计算单点能，为啥输出文件里没有费米能级的真实数值。（bandStr，Dos等文件都没有找到） 3.如果要算△V，是直接拿有缺陷的晶体的价带顶和完美晶体的价带顶对比修正差值吗？ 4.有啥好的计算△V的文献... 这是bandStr文件里的内容，奉献我所有金币求解答，如果在北京地区我请你喝奶茶  。求帮助Job started on host node54 at Wed Sep 11 11:16:02 2019 +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Materials Studio CASTEP version 2017 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker, R. Gillen, D. Jones | | T. Green, I. J. Bush, C. J. Armstrong, | | E. J. Higgins, E. L. Brown, M. S. McFly | | | | Copyright (c) 2000 - 2016 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for x86_64-rhel5-intel14.0 on May 05 2016 Intel(R) Math Kernel Library Version 11.1.2 Fundamental constants values: CODATA 2010 License checkout of MS_castep successful Reading continuation data from model file ZnO_BandStr.check Pseudo atomic calculation performed for O 2s2 2p4 Converged in 27 iterations to a total energy of -428.7511 eV Pseudo atomic calculation performed for Zn 3d10 4s2 Converged in 42 iterations to a total energy of -1710.4649 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: SPECTRAL_NBANDS modified from 200 to 311 Info: SPECTRAL_EIGENVALUE_TOL modified from 0.1000000000000000E-05 eV to 0.1000000000000000E-04 eV Calculation parallelised over 20 processes. Data is distributed by G-vector(5-way) and k-point(4-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) continuing from : ZnO_BandStr.check write checkpoint data to : ZnO_BandStr.check type of calculation : Electronic Spectroscopy 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 write OTFG pseudopotential files : on checkpoint writing : both castep_bin and check files output length unit : A output mass unit : amu output time unit : ps output charge unit : e output spin unit : hbar/2 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 : 105027984 data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Local Density Approximation relativistic treatment : Koelling-Harmon DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space spin-orbit coupling : off **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 750.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 42.0911 1/A largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 280.0 net charge of system : +2.000 treating system as non-spin-polarized number of bands : 140 ********************* 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. : 0.5000E-06 eV eigen-energy convergence tolerance : 0.1107E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 periodic dipole correction : NONE ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 750.0 eV charge density mixing g-vector : 1.500 1/A ********************* Electronic Spectroscopy Parameters ********************** electronic spectroscopy with theory level : DFT spectroscopy calculation : band structure max. number of iterations : 60 max. steps per iteration : 5 number of bands / k-point : 311 band convergence tolerance : 0.1000E-04 eV write orbitals file : off ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 5.6279007 -3.2492700 0.0000000 1.1164350 0.0000000 0.0000000 0.0000000 6.4985400 0.0000000 0.5582175 0.9668611 0.0000000 0.0000000 0.0000000 10.4108800 0.0000000 0.0000000 0.6035211 Lattice parameters(A) Cell Angles a = 6.498540 alpha = 90.000000 b = 6.498540 beta = 90.000000 c = 10.410880 gamma = 120.000000 Current cell volume = 380.758551 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 31 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 O 1 0.166667 0.333333 0.191300 x x O 2 0.333333 0.166667 0.441300 x x O 3 0.666667 0.333333 0.191300 x x O 4 0.833333 0.166667 0.441300 x x O 5 0.166667 0.833333 0.191300 x x O 6 0.333333 0.666667 0.441300 x x O 7 0.666667 0.833333 0.191300 x x O 8 0.166667 0.333333 0.691300 x x O 9 0.333333 0.166667 0.941300 x x O 10 0.666667 0.333333 0.691300 x x O 11 0.833333 0.166667 0.941300 x x O 12 0.166667 0.833333 0.691300 x x O 13 0.333333 0.666667 0.941300 x x O 14 0.666667 0.833333 0.691300 x x O 15 0.833333 0.666667 0.941300 x x Zn 1 0.166667 0.333333 0.000000 x x Zn 2 0.333333 0.166667 0.250000 x x Zn 3 0.666667 0.333333 0.000000 x x Zn 4 0.833333 0.166667 0.250000 x x Zn 5 0.166667 0.833333 0.000000 x x Zn 6 0.333333 0.666667 0.250000 x x Zn 7 0.666667 0.833333 0.000000 x x Zn 8 0.833333 0.666667 0.250000 x x Zn 9 0.166667 0.333333 0.500000 x x Zn 10 0.333333 0.166667 0.750000 x x Zn 11 0.666667 0.333333 0.500000 x x Zn 12 0.833333 0.166667 0.750000 x x Zn 13 0.166667 0.833333 0.500000 x x Zn 14 0.333333 0.666667 0.750000 x x Zn 15 0.666667 0.833333 0.500000 x x Zn 16 0.833333 0.666667 0.750000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU O 15.9989996 Zn 65.3799973 Electric Quadrupole Moment (Barn) O -0.0255800 Isotope 17 Zn 0.1500000 Isotope 67 Files used for pseudopotentials: O O_00.usp Zn Zn_00.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 4 4 4 with an offset of 0.000 0.000 0.000 Number of kpoints used = 32 ------------------------------- Symmetry and Constraints ------------------------------- Maximum deviation from symmetry = 0.00000 ANG There are no symmetry operations specified or generated for this cell There are no ionic constraints specified or generated for this cell Point group of crystal = 1: C1, 1, 1 Space group of crystal = 156: P3m1, P 3 -2" 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 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | ----------------------------- | | Approx. total storage required per process 93.7 MB 185.6 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ===================================================================== + + + Calculation of Spectral Properties + + + + Calculation re-parallelised over 20 processes. + + Data distributed by G-vector(10-way), k-point(2-way), band(1-way) + + Data distributed by G-vector(10-way), k-point(2-way) + + + ===================================================================== Starting k-point: 1 of 9 on this process |<-- SPEC Starting k-point: 2 of 9 on this process |<-- SPEC Starting k-point: 3 of 9 on this process |<-- SPEC Starting k-point: 4 of 9 on this process |<-- SPEC Starting k-point: 5 of 9 on this process |<-- SPEC Starting k-point: 6 of 9 on this process |<-- SPEC Starting k-point: 7 of 9 on this process |<-- SPEC Starting k-point: 8 of 9 on this process |<-- SPEC Starting k-point: 9 of 9 on this process |<-- SPEC Total time to compute matrix elements 303.63 sec |<-- SPEC + Calculation re-parallelised over 20 processes. + + Data distributed by G-vector(5-way), k-point(4-way) + *********************** Forces *********************** * * * Cartesian components (eV/A) * * -------------------------------------------------- * * x y z * * * * O 1 0.00547 0.00003 0.14726 * * O 2 0.04845 -0.08226 -0.00555 * * O 3 0.22787 0.37235 0.64805 * * O 4 -0.11336 0.01304 -0.01515 * * O 5 -0.45400 -0.01849 0.64694 * * O 6 0.04320 0.10329 -0.01380 * * O 7 0.23090 -0.40531 0.62319 * * O 8 -0.00142 -0.02151 -0.26726 * * O 9 0.07645 -0.10890 -0.05661 * * O 10 0.10511 0.20239 -0.83386 * * O 11 -0.06278 -0.01721 -0.06170 * * O 12 -0.23632 0.01410 -0.83220 * * O 13 0.07053 0.06718 -0.05094 * * O 14 0.10146 -0.18209 -0.82959 * * O 15 0.02783 -0.02676 -0.00151 * * Zn 1 -0.00366 0.00354 0.01753 * * Zn 2 -0.11680 0.20074 -0.33649 * * Zn 3 0.01840 0.04629 -0.24497 * * Zn 4 0.21276 0.01285 -0.33363 * * Zn 5 -0.05038 0.00606 -0.24534 * * Zn 6 -0.11816 -0.17790 -0.33278 * * Zn 7 0.02143 -0.03784 -0.24512 * * Zn 8 -0.00522 0.00698 -1.55662 * * Zn 9 -0.00669 0.01052 0.42853 * * Zn 10 -0.12584 0.21590 0.29338 * * Zn 11 -0.68082 -1.15846 0.79232 * * Zn 12 0.25315 -0.00114 0.29563 * * Zn 13 1.34330 0.00842 0.79240 * * Zn 14 -0.12816 -0.22138 0.29485 * * Zn 15 -0.68594 1.18445 0.80000 * * Zn 16 0.00322 -0.00889 0.48304 * * * ****************************************************** Writing analysis data to ZnO_BandStr.castep_bin Writing model to ZnO_BandStr.check A BibTeX formatted list of references used in this run has been written to ZnO_BandStr.bib Initialisation time = 3.30 s Calculation time = 305.87 s Finalisation time = 25.23 s Total time = 334.40 s Peak Memory Use = 677852 kB Overall parallel efficiency rating: Very good (81%) Data was distributed by:- G-vector (5-way); efficiency rating: Very good (81%) k-point (4-way); efficiency rating: Excellent (99%) Parallel notes: 1) Calculation only took 309.3 s, so efficiency estimates may be inaccurate. |
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愚公不移山
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