[Wien] Question Regarding NMR Calculations and Nuclear quadrupole coupling Constant

me if I am wrong. Thanks Sandeep Kumar -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computational Quantum Chemistry & The Institute for Nanotechnology and Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Is

[Wien] Regarding Restart of NMR Calculations

. My question is " May it possible to restart NMR calculation where it stopped? Please suggest me what should I do? I would be thankful to both of you. Waiting eagerly for your reply! Thanks and regards Sandeep -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Mi

[Wien] Error During NMR Calculations

own Please suggest me what should I do? I would be thankful to you. Waiting eagerly for your reply! Thanks Sandeep -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computational Quantum Chemistry & The Institute for Nanotechnology and Advanced Ma

[Wien] Warning during NMR Calculations

and regards Sandeep Kumar -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computational Quantum Chemistry & The Institute for Nanotechnology and Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Is

Re: [Wien] WARNING During SCF Calculations

ect me if I am wrong in terms of parallel installation as well as NMATMAX. Please suggest me so that I could get rid of this problem. I would be thankful. Thanks Sandeep Kumar -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computation

Re: [Wien] WARNING During SCF Calculations

: Thanks Sandeep Kumar -- Dr. Sandeep Kumar, Post-doc Department of Chemistry, The Lise Meitner-Minerva Center for Computational Quantum Chemistry & The Institute for Nanotechnology and Advanced Materials, Bar-Ilan University, Ramat-Gan 52900, Is

Re: [Wien] Regarding qtl-B error during calculations

Thanks a lot dear Prof. Blaha! I will try and let you know. On Fri, Sep 7, 2018 at 3:12 PM sandeep Kumar wrote: > Dear Prof. Peter Blaha, > > Thank you very much for quick response. I have a doubt. Actually, I have 6 > P atom in case.struct and all P atom has -0.73 for the LO-ene

[Wien] Regarding qtl-B error during calculations

any advices that can help me to resolve this problem. Thanks in advance! Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Is

Re: [Wien] Regarding qtl-B error during calculations

sandeep Kumar wrote: > Dear Professor Peter Blaha and WIEN2k Users, > > I am working on the electronic structure of NaCaPO4 and I found an error > below during SCF calculations: > > Output of case.scf2: > > QTL-B VALUE .EQ. ** in Band of energy -2.10465 ATOM=

[Wien] Error during NMR calculations

or: command /home/qnt/sandeep/CODES/WIEN2k_18.1_libxc/lapw1cpara -c lapw1.def failed stop error Please suggest me what should I do in this case. I would be thankful to you. Thanks Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materia

Re: [Wien] Regarding structure convergence

Dear Professor Peter Blaha, Thank you very much for suggestions! I will follow your suggestion and let you know. Regards Sandeep On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar wrote: > Dear Professor Peter Blaha and WIEN2k Users, > > I am working on the electronic structure o

[Wien] Regarding structure convergence

0.5000 0 1 0 0. 0 0-1 0.5000 4 Please suggest! I would be thankful to all of you! Thanks Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemistry, Bar-Ilan University, Ramat-Gan 52900, Is

Re: [Wien] Error during NMR calculations

, 2018 at 6:10 PM sandeep Kumar wrote: > Dear Prof. Peter Blaha and WIEN2k Users, > > I got an error when I was trying to calculate the NMR chemical shift of > all atoms in NaCaPO4. The scf finished nicely (in parallel mode), > but when I did "x_nmr_lapw -p " (after "

[Wien] Regarding Local environments of individual atom in a structure

local environments from the structure itself using VESTA. Can we do in the WIEN2k code using case.outputnn file ? Could you please explain it to me? Thanks Sandeep -- Dr. Sandeep Kumar (Postdoctoral Research Fellow) Institute for Nanotechnology & Advanced Materials, Department of Chemi