MD run

Message

TAT · #1 Post by **TAT** » Sun Feb 22, 2009 2:59 am

I am trying to do a MD run to anneal I always get the this type of warning frequently. I don't understand what is this and why does it occur.

Information: wavefunction orthogonal band 152 0.7367

although the run does not stop in between.

reading through the previous posts I tried to play around with POTIM but at some point of time I get this warning. I changed POTIM from 10 to .5 but all in vain. please help.

I am attaching my INCAR file below
LREAL = .TRUE
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 500
NBLOCK = 5
POTIM = 10
TEEND = 310
!TEBEG = 300
ISYM = 0
SMASS = -1
LCHARG = .FALSE
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0 ! Gaussian Smearing
SIGMA = .1 ! Width of smearing
NPAR = 8

Also Is this the right way to anneal a geometry after obtaining it using CG using PSTRESS? beacuse I want to anneal the geometry under pressure to certain temperature.

#2 Post by **admin** » Tue Mar 10, 2009 1:19 pm

first of all please check if the ionic configurations during the relaxation run are reasonable. If they are, please try if it helps to set to set IWAVPR=11