Hi
Yeah i think you are right since i saw a warning in the output saying
the atoms are too close. Ok now for example if my input is one unit cell
of FCC i understand what must be my lattice vectors. I use here 2*2*2
cells. So can i not use the lattice vectors of the same unit cell?
Should I scale the lattice vectors by the same value? I'm really sorry
and this is first time I'm doing this stuff and so I'm confused
Regards
Ram
On 02/28/2011 04:08 AM, Henrik Löfås wrote:
Hi,
This has nothing to do with the K-point sampling, but your definition
of the unit cell/coordinates are completely off. Your unit cell is too
small, hence all the atoms are placed very close. Please, use a
program to visualize your input structure to check that it looks ok
before doing any calculation.
Best Regards
Henrik
2011/2/28 janakiraman balachandran <[email protected]
<mailto:[email protected]>>
Hi All
I'm trying to run a SCF calculation for a 2*2*2 Au cluster. I'm
having issues with K point sampling. I do not understand what
value of kgrid_Monkhorst_Pack and kgrid_cutoff i need to use. Is
there a simple thumb rule using reciprocal vectors that i can use
to specify these details. My scf is not converging even after 100
cycles. But these cycles also are very fast. the total calculation
happened in 30 mins. It would be great if someone can help. I have
attached a copy of my fdf file along with the email. It would be
of real great help if some one can help me in this issue
Regards
Ram
