Re: [Wien] L2main - QTL-B Error

My notes on that error are below.  Feel free to correct or improve above them. Kind Regards, Gavin WIEN2k user QTL-B Error Notes - Not always but a lot (99% ??) of the time QTL-B errors a

[Wien] L2main - QTL-B Error

Dear Users, Greetings! I am using WIEN2k_19.1. I am running perovskite material of space group 225(Fm-3m) with 1 k-point and cutoff energy -7.0 Ry. I used RMT reduction 5% but I am getting the following error during running scf calculations. __ hup: Command not

Re: [Wien] MMINT

A third option: the other atom has magnetic moment outside the RMT. Since all we know is that A is perhaps Gd, and B is unknown, of course we cannot do more than speculate. I do not understand why people feel it is "right" to hide details when they ask for help. Do they really think we will steal

Re: [Wien] MMINT

Besides the things Peter and Laurence mentioned, you should check that all critical points were found by the AIM analysis. Note: the Morse sum needs to be Zero, otherwise not all critical points were found and your basins may be wrong (see the manual of Critic 2 about such problems). There is a

Re: [Wien] MMINT

This puzzle can be explained only in 2 ways: a) You have an pen, cage-like structure. In such cases it is possible to have a non-nuclear maximum in the density and in spin-polarized situation, it could host a magnetic moment. However, I only know one of such cases, namely a Na-electro-sodalite