Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

You may like to read http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained LDA for those parameters Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the

Re: [Wien] WARNING During SCF Calculations

Dear Dr. Gavin Abo and WIEN2k users, Thank you very much for your suggestions. I compile siteconfigure as you suggested and I found there was no error during SCF calculations. I used RKmax = 7.0 but I got it 6.99. Is it correct now? :RKM: MATRIX SIZE 16869LOs:1064 RKM= 6.99 WEIGHT= 1.00 PGR:

[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Dear Wien2k Users, I just wonder if anyone has ever used the Wien2k package to calculate the Slater parameters (or Slater integrals) for the electrostatic repulsion between open-shell electrons of either 3d or 4f ions in a crystal. There exists the famous Cowan code for those

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

Re: [Wien] WARNING During SCF Calculations

How did you recompile? Using sitconfig: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ ./siteconfig    *    *    W I E N    *    *  site configuration  

Re: [Wien] WARNING During SCF Calculations

Dear Professor Peter Blaha and WIEN2k users, According to your suggestion, I have changed NMATMAX value and recompile it but still, I am facing the same problem. These are the details which I have used during installations of WIEN2k_17.1 version: WIEN_2K COMPLIER: fortran:ifort c:icc

Re: [Wien] error in dstart

Seems a bit odd.  Usually, if you see that error, it first occurs earlier during initialization (i.e., dstart in init_lapw) or during a lapw step during the scf calculation [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html ]. It depends a bit on how you configure

Re: [Wien] open shell case [Si and Ge]

Dear Sir, I wanted to summerise the results but O2 is still running (F- cell now), [I am leaving O2 case pending for a while and will write you after having scf conversed. The below is the case of Si: Sir, my intention is to calculate atomic energy and Cohesive energy of Si and O2.and, Yes,

[Wien] error in dstart

Dear All While running a band structure calculation, I got the following error: *dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory* Could someone help me to resolve this issue? Thanks and Regards Muralikrishna M