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- Auto ALGO = VeryFast PREC = Low ISYM = 0 TEBEG = 2000 NSW = 50 POTIM = 3.0 NCORE = 2 To select a molecular dynamics calculation set IBRION=0. By selecting...14 KB (2,278 words) - 09:43, 14 November 2019
- LWAVE = .FALSE. LCHARG = .FALSE. #Parallelization of ab initio calculations NCORE = 2 #MD IBRION = 0 MDALGO = 2 ISIF = 2 SMASS = 1.0 TEBEG = 2000 NSW = 10000...25 KB (3,603 words) - 15:13, 15 April 2022