posts 280 Best regards, /Dan
Question 6:
Author againsmile Post Sat Apr 21 2007, 04:08AM Hi all, Registered Member #202 I'm a new user of VASP. Joined Tue Jun 14 These days, I try to calculate zero point energy of H2 molecule. 2005, 04:15PM posts 6 I made an INCAR file as followings, SYSTEM = H2 ISMEAR = 0 SIGMA = 0.01 ISIF = 1 ISPIN = 2 PREC = Accurate NSW = 5 IBRION = 5 ENCUT = 875 VOSKOWN =1 NFREE = 2 POTIM = 0.02 IALGO =48 GGA = PE EDIFF = 1E-5 Is there any problem in this? And where I can find the zero-point energy? Thanks, Back to top lcyin Mon Apr 23 2007, 01:48PM Registered Seemly, your INCAR settings are right, and you can find the ZPE in the OUTCAR file, which looks like this: Member #109 1 f = 130.237331 THz 818.305288 2PiTHz 4344.249631 cm-1 538.618501 Joined: Fri Mar meV 18 2005, 08:07AM posts 30 Back to top admin Wed May 02 2007, 02:07PM please note that H is treated as a classical particle by VASP, though it is so light that it should be treated as a quantum particle. [ Edited Wed May 02 2007, 02:08PM ] [ Edited Wed May 02 2007, 02:09PM ] posts 1833
Question 7: Author pavel Post Tue Sep 25 2007, 04:45PM Registered Member #923 Joined Tue Oct 17 2006, 04:08PM Location: Karlsruhe, Germany posts 16 I tried to calculate the dissociation energy of H2 using PAW_GGA potential for H (version 07Jul1998) using the following INCAR files: SYSTEM = isolated H2 molecule ISMEAR = 2 SIGMA = 0.2 ENCUT = 450 NPAR = 4 GGA = 91 ISPIN = 1 IALGO = 48 LREAL = .FALSE. NSIM = 4 NSW = 20 IBRION = 2 POTIM = 0.3 NELMIN = 4 EDIFF = 1E-2 EDIFFG = 1E-4 and SYSTEM = isolated H atom ISMEAR = 2 SIGMA = 0.001 ENCUT = 450 NPAR = 4 G