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萬惡的我新蟲 (初入文壇)
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[求助]
關(guān)于castep費(fèi)米能級(jí)和修正的問題，求前輩幫忙..
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各位大神，初學(xué)castep有幾個(gè)問題想問下。 1.缺陷形成能中的費(fèi)米能級(jí)，有些文章上面直接是相對(duì)于完美晶體的價(jià)帶頂，有些文章是有了個(gè)△V的修正。請問以哪個(gè)為主？ 2.我的captep計(jì)算單點(diǎn)能，為啥輸出文件里沒有費(fèi)米能級(jí)的真實(shí)數(shù)值。（bandStr，Dos等文件都沒有找到） 3.如果要算△V，是直接拿有缺陷的晶體的價(jià)帶頂和完美晶體的價(jià)帶頂對(duì)比修正差值嗎？ 4.有啥好的計(jì)算△V的文獻(xiàn)... 這是bandStr文件里的內(nèi)容，奉獻(xiàn)我所有金幣求解答，如果在北京地區(qū)我請你喝奶茶  。求幫助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
新蟲 (正式寫手)
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2樓2019-09-12 19:58:04
萬惡的我
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3樓2019-09-15 15:49:44
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