Dear Prof. Gerhard
I could solve the nn problem and for the same I send a detailed email which
is pending with admin for approval as it is more than 40kb.

In brief, what I did is

just shifted the principal O(Z) position to 0.011 towards x-y plane (from
0.089*** to 0.078****) and then there was no nn distance error.
I used the following environment:

Now the job is running  but I observed few warnings in scf:

 :WARNING: Step size reduced due to overlapping spheres -- check RMT
  >>> in initialisation it was not occurred.
[bhamu@gu CuGaO2]$ grep :WARN *.scf
CuGaO2_1.scf: :WARNING: Density Matrix or Orbital Potential has changed
CuGaO2_1.scf: :WARNING: K-list has changed
[bhamu@gu CuGaO2]$

After 5% rmt reduction I shifted O(Z) position.

Kindly comment on the queries of this email and on the link mentioned above.


On Thu, Jan 12, 2017 at 1:29 PM, Fecher, Gerhard <>

> It seems you still do not know what the nn error is telling you.
> How much is the nearest neighbour distance reduced when you reduce from
> the initial structure the volume by 15 % and afterwards c/a by 9%
> (My guess would be more than 10%)
> (in addition what happens if you shift the atom with the free parameter)
> Try to initialize the calculation for the structure that causes the nn
> error and see what happens.
> (also try to initialize the structure with the largest volume and c/a
> reduction.)
> Which atom is affected when you use min ?
> How does this influence the nearest neighbour distances (which ones) ?
> What do you finally conclude for your RMT settings ?
> Ciao
> Gerhard
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
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