[Wien] AFM NiO wrong magnetic moment

you please check if you see anything weird? Best regards, Marcus Ekholm Linköping University Sweden NiO.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] DIPAN input file

Dear Wien2k experts, I am trying to calculate the lattice hyperfine field using DIPAN for NiO. I have done LSDA+U+SO calculations for layered 1k AFM-order in [1 1 1] direction (with respect to a cubic NaCl lattice) My struct file is as follows: NiO_AFII

[Wien] DIPAN input file

Luiz, I think your post was misplaced. It should be a separate thread. Does anyone have any advice on the DIPAN input file? Best regards, Marc ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] possible lapw2 -almd bug in Wien2k 19.1

Hi! I believe there may be a bug connected to the new version of lapw2 when running in lapw2 -almd mode. The variable lmax_to_dmft (hard coded to =3) is not passed from l2main to the new subroutine ALMDPrint. In ALMDPrint, lmax_to_dmft is declared implicitly as an integer. However, since this

Re: [Wien] fourier coefficients in lapw2

Ah, I see! Thank you both! Från: Marcus Ekholm Skickat: den 30 oktober 2019 14:15 Till: Wien@zeus.theochem.tuwien.ac.at Ämne: fourier coefficients in lapw2 Hi! I have a question on how lapw2 calculates the charge density in the interstitial region. Inside

[Wien] fourier coefficients in lapw2

Hi! I have a question on how lapw2 calculates the charge density in the interstitial region. Inside fourir.F (line 294 in version 19.1) we call setfft1 as: CALL setfft1(n,iff1,iff2,iff3,a(1,je1),fft,keigen) where a(1,je1) is a single number. But the subroutine setfft1 expects A to be an array

[Wien] wien2wannier and local coordinate systems

Dear all, I am trying to calculate Wannier functions for NiO with wien2wannier and wannier90. I use the attached struct file, which uses hexagonal coordinates. I think this choice of coordinates will make the interpretation of dxy, dxz, a bit confusing, since the lattice vectors A, B, C

[Wien] format of case.klist_band

Dear all, I cannot find any info on the format of the case.klist_band file. For example, the first line of the template simple_cubic.klist: R20 20 20 40 8.0 -0.5 1.5 simple cubic template What is the meaning of 8.0 -0.5 1.5? With best regards

[Wien] Merging WIENncm with main Wien2k

Dear all, Are there any plans of merging WIENncm with the main version of Wien2k? Are there any technical reasons why this has never been done? Best regards, Marcus ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] join_vectorfiles and fold2bloch mismatch

Dear all, I have an issue with fold2bloch and join_vectorfiles (Wien2k 21.1) I have 4 vectorfiles after lapw1 -band. I can run fold2bloch on each file individually: fold2Bloch -c case.vectorup_X 2:2:2 where X=1..4, and the sum of the processed k-points equals the number of k-points in the

[Wien] Clarification on Magnetic Anisotropy Energy calculations

Dear all, I would like to ask for a clarification on the various strategies to calculate magnetic anisotropy energy (MAE) using the force theorem with DFT+U. We get values for the MAE in the order of 10^-7 eV with Wien2k, while with FLEUR and Quantum Espresso we get 10^-4 eV (for a slab), so