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zhoudayan2木虫 (小有名气)
sherry
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[求助]
能带计算过程
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第一次算能带，过程如下，欢迎指正！！首先对体系构型优化，INCAR如下： SYSTEM = default # Selfconsistent calculation is firstly performed. Start parameter for this Run: ISTART = 0 ICHARG = 2 INIWAV = 1 Electronic Relaxation: ENCUT = 400 ENAUG = 650 PREC = Accurate IALGO = 38 NELM = 600 NELMIN = 8 # surface = 8, bulk = 4 # NELMDL = -12 # When IALGO = 38, 0 EDIFF = 1E-04 # If high accuracy is required, set 1E-06. # NBANDS = 7 GGA = PE # VOSKOWN = 1 LREAL = Auto WEIMIN = 0 Ionic Relaxation: EDIFFG = -0.03 NSW = 1000 IBRION = 3 ISIF = 2 POTIM = 0.1 # IOPT = 2 # ISYM = 0 DOS related values: SIGMA = 0.05 ISMEAR = 0 Spin polarized: ISPIN = 2 MAGMOM =13*4 File writing LWAVE = .FALSE. LCHARG = .FALSE. Calculation of frequency: # POTIM = 0.02 # NFREE = 2 NPAR=1 优化好后，将CONTCAR copy 成POSCAR进行静态计算，INCAR如下： SYSTEM = default # Selfconsistent calculation is firstly performed. Start parameter for this Run: ISTART = 0 ICHARG = 2 INIWAV = 1 Electronic Relaxation: ENCUT = 400 ENAUG = 650 PREC = Accurate IALGO = 38 NELM = 600 NELMIN = 8 # surface = 8, bulk = 4 # NELMDL = -12 # When IALGO = 38, 0 EDIFF = 1E-07 # If high accuracy is required, set 1E-06. # NBANDS = 7 GGA = PE # VOSKOWN = 1 LREAL = Auto WEIMIN = 0 Ionic Relaxation: # EDIFFG = -0.03 NSW = 1 IBRION = -1 # ISIF = 2 # POTIM = 0.1 # IOPT = 2 # ISYM = 0 DOS related values: SIGMA = 0.05 ISMEAR = 0 Spin polarized: ISPIN = 2 MAGMOM =13*4 File writing LWAVE = .FALSE. LCHARG = .TRUE. Calculation of frequency: # POTIM = 0.02 # NFREE = 2 NPAR=1 得到的CHG,与CHGCAR 在copy到算能带中，同时静态计算中的4个输入文件，INCAR 如下： SYSTEM = default # Selfconsistent calculation is firstly performed. Start parameter for this Run: ISTART = 1 ICHARG = 11 INIWAV = 1 Electronic Relaxation: ENCUT = 400 ENAUG = 650 PREC = Accurate IALGO = 38 NELM = 600 NELMIN = 8 # surface = 8, bulk = 4 # NELMDL = -12 # When IALGO = 38, 0 EDIFF = 1E-07 # If high accuracy is required, set 1E-06. NBANDS = 100 GGA = PE # VOSKOWN = 1 LREAL = Auto WEIMIN = 0 Ionic Relaxation: # EDIFFG = -0.03 NSW = 1 IBRION = -1 # ISIF = 2 # POTIM = 0.1 # IOPT = 2 # ISYM = 0 DOS related values: SIGMA = 0.05 ISMEAR = 0 Spin polarized: ISPIN = 2 MAGMOM =13*4 File writing LWAVE = .FALSE. LCHARG = .TRUE. Calculation of frequency: # POTIM = 0.02 # NFREE = 2 NPAR=1 LORBIT=11， 这样算对吗，步骤我是按照侯老师手册上的。 这三步，的KPOINTS 都没变，是： K-Points 0 Gamma 1 1 1 0 0 0. 欢迎指正，然后怎么画能带图啊？HOMO-LUMO gap 这些从哪个文件得到啊？ |
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zhoudayan2
木虫 (小有名气)
sherry
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