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zw_tju木虫 (小有名气)
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[求助]
【求助】GW或HSE杂化泛函带结构计算的问题
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请教，我在使用HSE06或GW计算能带时出现问题：error in IBZKPT_HF: two k-points are equivalent 1 60 this will cause problems in the HF routine。请问这是什么问题，如何解决啊。。。。 使用的计算过程是网上给出的计算Si的模版： GW Band Structure Plots To obtain band structure plots from the GW method, first you have to perform a DFT calculation. The INCAR file I used for DFT on Si looks like this: ISTART = 0 ISYM = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.1 LORBIT = 11 NSW = 200 IBRION = 2 ISIF = 3 EDIFF = 0.0001 EDIFFG = -0.01 KPOINTS file for the run is: Monkhorst Pack 0 Gamma 4 4 4 0 0 0 POSCAR file is: Si 5.38936000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 POTCAR file is supplied with VASP 5.2, remember to use paw pseudopotentials so that in the band structure calculation the Wigner-Seitz radius for Si need not be directly specified in INCAR. After this run completes you are ready to perform the HF-type (HSE06) calculation. Change the INCAR file to: ISTART = 1 ICHARG = 2 EDIFF = 0.0001 EDIFFG = -0.01 ENCUT = 400 ENAUG = 800 LREAL = .FALSE. LWAVE = .TRUE. LCHARG = .TRUE. NELM = 200 NSW = 0 IBRION = -1 LMAXMIX = 4 ISMEAR = 0 SIGMA = 0.1 NSIM = 4 IALGO = 48 ISYM = 0 LHFCALC = .TRUE. HFSCREEN = 0.2 ALGO = Damped TIME = 0.4 ENCUTFOCK = 0 NKRED = 2 AEXX = 0.25 Keep the other files constant for this run (e.g. KPOINTS, POSCAR, POTCAR need not be changed). Once this run has completed, add to the bottom of the INCAR file from the HSE06 calculation: LOPTICS = .TRUE. This step calculates the dielectric matrix Once this run has completed, change ALGO = Damped to ALGO = GWo and ICHARG = 2 to ICHARG = 11 and add: NOMEGA = 50 ENCUTGW = 100 LORBIT = 11 and change the KPOINTS file to: k-points along high symmetry lines 20 ! 20 intersections Line-mode rec 0 0 0 ! gamma 0.5 0.0 0 ! X 0.5 0.0 0 ! X 0.5 0.5 0.0 ! M 0.5 0.5 0.0 ! M 0.0 0.0 0.0 ! gamma 0.0 0.0 0.0 ! gamma 0.5 0.5 0.0 ! M 0.5 0.5 0.0 ! M 0.5 0.5 0.5 ! R 0.5 0.5 0.5 ! R 0.0 0.0 0.0 ! gamma These values are the points of high symmetry along the lines of high symmetry within the first Brillouin Zone of the Si unit cell structure in reciprocal space. And that’s it! Once complete you can plot the PROCAR, EIGENVAL, and DOSCAR files from the output of this run as described in the previous posts. The band structure plot produced from the plotting utility is shown below. Quantum Quibbles » GW Band Structure Plots [ Last edited by zw_tju on 2011-5-1 at 09:02 ] |
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2楼2012-04-28 11:39:31
xueht987
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3楼2012-04-29 13:51:21
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