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hanzhou7830金蟲 (正式寫手)
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[求助]
求助采用DFT+U計(jì)算NaNbO3加U后帶隙變小
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| 用CASTEP中GGA+U方法計(jì)算NaNbO3的能帶,發(fā)現(xiàn)隨著U值的增大帶隙反而變小,不加U時(shí)得到的帶隙2.46 eV, Nb 4d 的U=2.5時(shí)帶隙變?yōu)?.6左右,一般+U不是使帶隙增大嗎?帶隙變小是+U不適合該體系嗎,有+U帶隙變小的可能嗎,求有經(jīng)驗(yàn)者指教,非常感謝! |
至尊木蟲 (文壇精英)

金蟲 (正式寫手)
至尊木蟲 (文壇精英)

木蟲 (正式寫手)
| 你提供的信息不足以判斷哪里出了問題。懷疑你的K點(diǎn)采樣不充分,而導(dǎo)致Fermi面附近的Kohn-Sham軌道計(jì)算結(jié)果的不穩(wěn)定。建議你增大K點(diǎn)采樣試試,注意K點(diǎn)要大到band gap值收斂為止。 |
金蟲 (正式寫手)
金蟲 (正式寫手)
木蟲 (正式寫手)
金蟲 (正式寫手)
|
能量收斂標(biāo)準(zhǔn)1e-6 輸入文件.param如下: comment : CASTEP calculation from Materials Studio task : SinglePoint xc_functional : PBE spin_polarized : true spin : 0 opt_strategy : Default page_wvfns : 0 cut_off_energy : 450.000000000000000 grid_scale : 2.000000000000000 finite_basis_corr : 0 elec_energy_tol : 1.000000000000000e-006 max_scf_cycles : 500 fix_occupancy : false metals_method : dm mixing_scheme : Pulay mix_charge_amp : 0.500000000000000 mix_spin_amp : 2.000000000000000 mix_charge_gmax : 1.500000000000000 mix_spin_gmax : 1.500000000000000 mix_history_length : 20 nextra_bands : 52 smearing_width : 0.100000000000000 spin_fix : 6 calculate_ELF : false calculate_stress : false popn_calculate : true 輸入文件.cell如下: %BLOCK LATTICE_CART 7.785699844360352 0.000000000000000 0.000000000000000 0.000000000000000 5.585949897766113 0.000000000000003 0.000000000000000 -0.000000000000003 5.655119895935059 %ENDBLOCK LATTICE_CART %BLOCK POSITIONS_FRAC O -0.2806900143623352 0.5370600223541258 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-0.4285714285714286 0.008163265306122 0.0000000000000000 0.0000000000000000 0.4285714285714286 0.004081632653061 0.0000000000000000 0.0000000000000000 0.2857142857142858 0.004081632653061 0.0000000000000000 0.0000000000000000 0.1428571428571429 0.004081632653061 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.004081632653061 0.0000000000000000 0.0000000000000000 -0.1428571428571428 0.004081632653061 0.0000000000000000 0.0000000000000000 -0.2857142857142857 0.004081632653061 0.0000000000000000 0.0000000000000000 -0.4285714285714286 0.004081632653061 %ENDBLOCK KPOINTS_LIST %BLOCK SYMMETRY_OPS 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -1.000000000000000 -0.000000000000001 0.000000000000000 -0.000000000000001 1.000000000000000 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