[Wien] Right Track

[mkhsabra at aec.org.sy]

Dear Prof. Blaha;

I have killed the job. I started from the beginning :
RMT for C 1.1 for H 0.55 nn-dist=2.059
the outputst file has the warning !!!!
in file in1_st, I changed Rmt*K-max from 7.0 to 3.0
in in2_st , I changed Gamx from 14.0 20.0
No. K point (Kgen) 500
in file outputd Gmin=10.9 Gmax=20 and 17469 plane wave generated. 

Is this Ok. would I start ?

Also I have got in the top right corner STATUS (skipping find), What is this.


Thank you very much for your help.

M. K. Sabra


> Kill your job.
> 
> Restart from scratch with the default NPT,...
> 
> > RMT of H is 0.5
> 
> Sphere sizes are VERY crucial for organic molecules. Choose H about 1/2 of
> the C sphere (e.g. 1. and 0.5, when nn is 1.5-1.55; when the distance is
> larger adapt the spheres. 10% larger spheres (1.1 and 0.55 if nn-distance
> is
> 1.65) will give a LARGE reduction in cpu-time. Make them almost as large as
> possible!!!!
> 
> 
> How did you change Gmin to 2  ??? It works only indirectly via RKMAX in
> case.in1. What is your RKMAX ? For Your H-atoms RKMAX=3-4 is enough.
> 
> GMAX should be larger! use GMAX=20 for H-containing systems.
> 
> 
> Think about the physics behind: If you have a metal (and small unit cell)
> you will have a large k-dispersion in your bandstructure (i.e. the
> eigenvalues will differ a lot at the different k-points) and you need many
> k-points. For an insulator with LARGE unit cell, the k-dispersion will be
> VERY SMALL (maybe even completely negligible). Thus you need only very few
> k-points (maybe just one, but if you have 3 PCs, try to get a final mesh
> of about 3 k-points). If you use just 1 k-point per processor and not 85
> you will gain a speedup of 85!!!!
> 


-------------------------------------------------
This mail sent through AECS mail server.