UT theoretical chemistry code forum

Dear Graeme: After taking your advice, I start frozen lowest layers to calculate the dimer method in my system. It still can’t converge after running 2000 step. My content of INCAR: System = dimer ISMEAR = -1 SIGMA = 0.1 NSW = 3000 ENCUT = 600 ALGO = Fast ISIF = 2 GGA = 91 LREAL = Auto NPAR = 16 NEL...

Dear Graeme: the Initial state have negative modes is my human error indeed, thank you for help. when i do this calculation, i find a very important problem, this is, how to decide which atom i should fix? for any kind of calculation(NEB、dimer、dynamical matrix), is it have the same standard? my mode...

Dear Graeme: thanks for your help, i have finished the dynamical matrix calculation and have produced the freq.dat of minimum and freq.dat of transition state by dymmatrix.pl.but The message appear "Initial state freq.dat has imaginary frequencies" when i use dymprefactor.pl. my content of...

Dear Graeme: thanks for your response. because i don't quiet understand the structure of DISPLACECAR. so I don't understand you say '"displacement of about 0.005 for each non-frozen degree of freedom '" is to edit which part of DISPLACECAR. the content of my DISPLACECAR is: 1 2 3 4 5 0.872...

I do dynamical matrix calculation and don’t sure my procedure is correct. Please help me check. 1. Initial data: I take initial and transition state got by previously NEB result to be my initial and finial state of dynamical matrix calculation. 2. Producing file: I make 4 image file between initial ...

Dear professor: I got the problem while using NEB calculation to find the energy barrier. My energy curve produces well at first. After seven ionic steps my eighth image energy rises highly. I observe my eighth image by VMD and find the dissociating N2 vibrates on the surface. Finally the N2 dissoci...