Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

Thank you Prof. Alay for a nice hint to solve the problem. Let me arrange computational facility if I can then I will get back here. Thank you very much all! On Tuesday, 7 November 2017 9:25 PM, M abbas wrote: Gavin and Professor Marks are right insaying that you

Re: [Wien] Fwd: Re: MPI stuck at lapw0

The different runtime fractions for small and large systems is due to the scaling of the time. lapw0 scales basically linear with the number of atoms, but lapw1 scales cubically with the basisset. And here is the second problem: for your nanowire you get a matix size of about 13x13,

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

Gavin and Professor Marks are right in saying that you will need more computing resources (MPI a must) if you finally decide to use a small RMT for O (in my experience only an RMT = 1.1 or smaller works well for O2 dimer's relaxation). That being said, one can use some workarounds for this

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2. 6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the oxide. You need more computing resources. On Nov 7, 2017 13:46, "chin Sabsu" wrote: Thank you Sir, runsp_lapw -it

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

Thank you Sir, runsp_lapw -it gave me an error:  foreach. So I am running with runsp_lapw   script.  If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning. If someone advises me that I

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

To make that calculation feasible, it looks like you need a better computing system like a small cluster and mpi. If ~8 GB is your total RAM, keep in mind that the Linux operating might use around 1 GB.  Using top [