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g_xq96银虫 (小有名气)
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[交流]
【求助】请帮忙分析能带和态密度图！（红包赠送）
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 图1  图2 这是石墨烯条带和碳纳米管的能带和态密度图。 用CASTEP计算的，请帮忙分析看看金属性，半导体呀，什么的，一维材料？ e图  请问各位：e图是一根CNT（10，10）扶手椅型碳纳米管。按说是金属性Eg=0. 而我们算出来的却是半导体Eg=0.164ev。不懂呀？请高手指点。 [ Last edited by g_xq96 on 2010-10-14 at 15:44 ] |
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 [ Last edited by g_xq96 on 2010-9-29 at 14:15 ] |
19楼2010-09-29 13:57:09
顶一个!
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24楼2010-10-10 22:30:52
g_xq96
银虫 (小有名气)
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25楼2010-10-13 11:23:13
g_xq96
银虫 (小有名气)
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29楼2010-10-14 15:57:38
g_xq96
银虫 (小有名气)
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请帮忙分析分析!
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运算不成功,请帮忙分析! Job started on host PC-201003171713 at Sat Oct 16 07:14:40 2010 +-------------------------------------------------+ | | | 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 | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 4.4 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, 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 | | | | Copyright (c) 2000 - 2008 | | | | 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 win32 on Nov 14 2008 License checkout of MS_castep successful Pseudo atomic calculation performed for C 2s2 2p2 Converged in 17 iterations to a total energy of -145.6516 eV Calculation parallelised over 1 nodes. K-points are distributed over 1 groups, each containing 1 nodes. ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : gnr1.5.20.check type of calculation : single point energy 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 (71441968) 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 ***************************** basis set accuracy : MEDIUM plane wave basis set cut-off : 240.0000 eV size of standard grid : 1.7500 largest prime factor in FFT : 5 finite basis set correction : none **************************** Electronic Parameters **************************** number of electrons : 160.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 80.00 number of down spins : 80.00 treating system as non-spin-polarized number of bands : 97 ********************* 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 : 0.8247E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 1000 number of fixed-spin iterations : 10 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.8247E-07 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 charge density mixing g-vector : 1.500 1/A ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 50.0000000 0.0000000 0.0000000 0.1256637 0.0000000 0.0000000 0.0000000 50.0000000 0.0000000 0.0000000 0.1256637 0.0000000 0.0000000 0.0000000 2.4600000 0.0000000 0.0000000 2.5541404 Lattice parameters(A) Cell Angles a = 50.000000 alpha = 90.000000 b = 50.000000 beta = 90.000000 c = 2.460000 gamma = 90.000000 Current cell volume = 6150.000000 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 40 Total number of species in cell = 1 Max number of any one species = 40 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x C 1 0.202976 -0.015186 0.249943 x x C 2 0.199307 0.041311 0.249943 x x C 3 0.191625 0.068628 0.249943 x x C 4 0.165308 0.118756 0.249943 x x C 5 0.147186 0.140592 0.249943 x x C 6 0.102766 0.175696 0.249943 x x C 7 0.077332 0.188281 0.249943 x x C 8 0.022479 0.202298 0.249943 x x C 9 -0.005874 0.203458 0.249943 x x C 10 -0.061689 0.193970 0.249943 x x C 11 -0.088066 0.183505 0.249943 x x C 12 -0.135206 0.152149 0.249943 x x C 13 -0.155052 0.131866 0.249943 x x C 14 -0.185376 0.084056 0.249943 x x C 15 -0.195265 0.057458 0.249943 x x C 16 -0.203538 0.001450 0.249943 x x C 17 -0.201762 -0.026871 0.249943 x x C 18 -0.186555 -0.081407 0.249943 x x C 19 -0.173420 -0.106561 0.249943 x x C 20 -0.137360 -0.150207 0.249943 x x C 21 0.203543 0.000000 0.749829 x x C 22 0.201565 0.028308 0.749829 x x C 23 0.185970 0.082734 0.749829 x x C 24 0.172657 0.107794 0.749829 x x C 25 0.136286 0.151182 0.749829 x x C 26 0.113936 0.168667 0.7498 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU C 12.0109997 Electric Quadrupole Moment (Barn) C 1.0000000 No Isotope Defined Files used for pseudopotentials: C C_00PBE.usp ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 1 1 8 Number of kpoints used = 4 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.000000 0.000000 0.437500 0.2500000 + + 2 0.000000 0.000000 0.312500 0.2500000 + + 3 0.000000 0.000000 0.187500 0.2500000 + + 4 0.000000 0.000000 0.062500 0.2500000 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- 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= 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 NODE -----------------+ | Memory Disk | | Model and support data 716.3 MB 180.8 MB | | Electronic energy minimisation requirements 518.7 MB 310.5 MB | | ----------------------------- | | Approx. total storage required per node 1235.1 MB 491.3 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 -1.44862251E+003 5.54511502E+001 129.28 <-- SCF Error allocating memory to V_slice%realspace_coeffs in pot_nongamma_apply_slice Current trace stack: pot_nongamma_apply_slice pot_apply_slice electronic_apply_H_slice electronic_find_eigenslice electronic_iter_diag_H electronic_minimisation check_elec_ground_state castep |
33楼2010-10-16 07:26:20