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

Regarding the "foreach" error in WIEN2k 17.1 when starting directly an iterative diagonalization, I believe you can safely ignore it if it occurs only in cycle 1.  It looks like this is because there is not yet a case.vector/up/dn that the vec2old_lapw script can copy to

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] :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 [

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

In addition to the last email. I see a strange warning: "WARNING: VX .gt. +1.0". I used PBE (As it is mentioned that for complex cases we can do initialization with GGA and the scf can be continued with PBESol).  Is this harmful? On Monday, 6 November 2017 9:54 PM, chin Sabsu

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

Thank you Sir, As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to run the case. But my system is having ~8 GB RAM: 7.6 GiB Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 Intel® Ivybridge Desktop Dear Lyudmila Dobysheva I increase NMATMAX  upto45000 and NUME at 1. At

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

> 6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu : > Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output > is: > :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    > Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the

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

Dear Lyudmila Dobysheva below are my outputs as required by you. Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output is: :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    Original RKMAX was 7.0 with NMATMAX (NUM) was 19000 (6000) and the output

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

With On Monday, 6 November 2017 12:22 AM, chin Sabsu wrote: Dear Sir, I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1. I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX After scratching the

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

Nov 2017, 22:52 +04:00 from chin Sabsu : > My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to > 25000 (8000) but still getting the same warning. Show RKM parameter before and after recompilation (for 19000 and for 25000). This line: RKM: MATRIX SIZE

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

Dear Sir, I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1. I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX After scratching the mailing list I supposed to overcome this issue if I increase NMATMAX and NUM value but it