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夜幕沉夢(mèng)新蟲 (初入文壇)
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[求助]
HSE06雜化泛函計(jì)算能帶
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大家好，想跟大家請(qǐng)教一個(gè)問(wèn)題。我用VASP進(jìn)行HSE06雜化泛函能帶計(jì)算時(shí)，先進(jìn)行了晶胞結(jié)構(gòu)優(yōu)化，然后做了SCF自洽計(jì)算，之后用HSE06雜化泛函進(jìn)行了能帶計(jì)算。可是當(dāng)我把BANDS文件導(dǎo)入Origin畫圖后，出來(lái)的圖確實(shí)鋸齒狀的，請(qǐng)問(wèn)我哪里出錯(cuò)了嗎？ 計(jì)算用的INCAR文件如下，做能帶計(jì)算的KPOINTS文件我是把自洽計(jì)算后的IBZKPT復(fù)制成為Kpoints文件，之后又加上了四個(gè)高對(duì)稱點(diǎn)，同時(shí)修改了k點(diǎn)數(shù)目。 晶格優(yōu)化INCAR CsSnCl3 ENCUT= 350 eV ISTART =0 ; ICHARG = 2 ISMEAR = 0 ISIF = 7 PREC = Accurate LREAL = .F. IBRION = 2 NSW = 100 POTIM = 0.5 EDIFFG = -0.05 NELM = 60 EDIFF = 0.1E-04 LCHARG = .F. LWAVE = .F. ISMEAR = 0 SIGMA = 0.2 ALGO = Fast 原子位置優(yōu)化INCAR CsSnCl3 ENCUT= 350 eV ISTART =0 ; ICHARG = 2 ISMEAR = 0 ISIF = 2 PREC = Accurate LREAL = .F. IBRION = 2 NSW = 100 POTIM = 0.5 EDIFFG = -0.05 NELM = 60 EDIFF = 0.1E-04 LCHARG = .F. LWAVE = .F. ISMEAR = 0 SIGMA = 0.2 ALGO = Fast SCF計(jì)算INCAR CsSnCl3 ENCUT= 350 eV ISTART =0 ; ICHARG = 2 ISMEAR = 0 ISIF = 2 PREC = Accurate LREAL = .F. IBRION = -1 NSW = 0 POTIM = 0.5 EDIFFG = -0.05 NELM = 60 EDIFF = 0.1E-04 LCHARG = .T. LWAVE = .T. ISMEAR = -5 SIGMA = 0.2 ALGO = Fast 能帶計(jì)算INCAR CsSnCl3 ISTART = 1 ICHARG = 11 EDIFF = 0.00001 EDIFFG = -0.001 ENCUT = 350 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 = N TIME = 0.4 ENCUTFOCK = 0 AEXX = 0.25 NELMIN = 5 NBANDS=21 K[POINTS文件 Automatically generated mesh 24 Reciprocal lattice 0.00000000000000 0.00000000000000 0.00000000000000 1 0.14285714285714 0.00000000000000 0.00000000000000 6 0.28571428571429 0.00000000000000 0.00000000000000 6 0.42857142857143 0.00000000000000 0.00000000000000 6 0.14285714285714 0.14285714285714 0.00000000000000 12 0.28571428571429 0.14285714285714 0.00000000000000 24 0.42857142857143 0.14285714285714 0.00000000000000 24 0.28571428571429 0.28571428571429 0.00000000000000 12 0.42857142857143 0.28571428571429 0.00000000000000 24 0.42857142857143 0.42857142857143 0.00000000000000 12 0.14285714285714 0.14285714285714 0.14285714285714 8 0.28571428571429 0.14285714285714 0.14285714285714 24 0.42857142857143 0.14285714285714 0.14285714285714 24 0.28571428571429 0.28571428571429 0.14285714285714 24 0.42857142857143 0.28571428571429 0.14285714285714 48 0.42857142857143 0.42857142857143 0.14285714285714 24 0.28571428571429 0.28571428571429 0.28571428571429 8 0.42857142857143 0.28571428571429 0.28571428571429 24 0.42857142857143 0.42857142857143 0.28571428571429 24 0.42857142857143 0.42857142857143 0.42857142857143 8 0.500 0.000 0.000 0 0.500 0.500 0.500 0 0.500 0.500 0.000 0 0.000 0.000 0.000 0 |
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hailong147
新蟲 (小有名氣)
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