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Oct 13, 2023 · NELMIN. 2. NELM. 30. ISMEAR. 0. SIGMA. 0.05. ISIF. 3. EDIFF. 1.0E-06. EDIFFG ... All DFT predictions were calculated with the VASP pa- rameters shown in Table II.
May 17, 2024 · NELMIN = 5 (Min SCF steps) EDIFF = 1E-05 (SCF energy convergence; eV) !!ISPIN = 1 (Closed shell DFT) ISPIN = 2 (Spin polarised DFT) GGA = PE (Perdew-Burke ...
Mar 24, 2024 · NELMIN = 6 (Min electronic SCF steps) EDIFF = 1E-03 (SCF energy convergence; in eV) GGA = PE (PBEsol exchange-correlation) Ionic Relaxation NSW = 500 (Max ...
Nov 12, 2023 · VASP the GUIDE: Hartree-Fock (HF) type and hybrid functional ... This can be done using e.g.. 1. 2. ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 ...
Jan 18, 2024 · LCHARG = .FALSE. Electronic Relaxation. EDIFF = 1E-04. NELM = 60. NELMIN = 4. MAGMON = 2*1. Ionic Relaxation. EDIFFG = -0.01. NSW = 20. IBRION = 2. POTIM = 0.3.
Jan 17, 2024 · LORBIT=9 EDIFF=1E-7 ISIF=4 NELM=1 NELMIN=3 NELM=2 NELMIN=3 NELM=3 NELMIN=3 NELM=4 NELMIN=3 NELM=5 NELMIN=3 NELM. 更多内容. 相关文章推荐. 文心一言API接入指南. 文 ...
Nov 19, 2023 · 210. NELMIN = 5. EDIFF = 1E-08. LREAL = .FALSE. IALGO = 38. GGA = PE. Ionic ... dftcode = vasp // only supported is vasp currently. vaspver = 4 // VASP ...
Oct 12, 2023 · NELMIN. 2. NELM. 30. ISMEAR. 0. SIGMA. 0.05. ISIF. 3. EDIFF. 1.0E-06. EDIFFG ... All DFT predictions were calculated with the VASP pa- rameters shown in Table II.
Feb 16, 2024 · NELMIN=8 一般用6到8, 最小的电子scf数.太少的话,收敛的不好. LREAL=A APACO=10 径向分布函数距离, 单位是埃. NPACO=200 径向分布函数插的点数. LCHARG=F 尽量不写电荷 ...