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: http://email@example.com/msg15348.html 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. Sincerely Bhamu On Thu, Jan 12, 2017 at 1:29 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > 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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