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 ...

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 ...

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 initial ...

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
0.87283 0 ...

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 ...