Re: [Wien] LSDA+U+SO orbital moment and spin moment

My first guess would be that the local coordinate systems at the sites in question do not coincide with the crystalografic coordinate system. The orbitals and moments are handled in local coordinates while you orient the magnetization along some direction in the crystalografic basis. Your

[Wien] Problem with NMR chemical shift calculation

Hello everyone, I use wien2k 13 to calculate nmr chemical shifts of various solids. I use a fully converged SCF system with Rmt*Kmax = 8 and 5000 k-points. First, i execute x_nmr_lapw -mode in1 which writes case.in1_nmr as planned. Next i execute x_nmr_lapw and i get the following output:

Re: [Wien] Problem with NMR chemical shift calculation

Does it happen all the time or only once in the specific example ? Could it be that you ran another nmr calculation at the same time and also using -scratch /home/tmp/ ?? This would overwrite the vector-files and is the reason why we added an extra -scratch switch so that you can specify

[Wien] berryphase

Dear Prof. Rubel and Prof. Sheikh, 1) Take the structure files enclosed (I assume they are not different from yours). I used your stature file and found that it is identical to my structure. Please, make sure that you have the latest version of WIEN2WANNIER (see the post 

Re: [Wien] berryphase

Hello Shahrbano, If check the refereed post you find the following about the compatibility issue of WIEN2k v12 or later with WIEN2WANNIER v0.96 or older We came across a minor compatibility issue between WIEN2WANNIER and a newer version

[Wien] [SPAM?] Re: Problem with NMR chemical shift calculation

Hi Peter, You are right, I submitted two NMR jobs almost at the same time, I guess that caused the problem, many thanks! And yes, it happened only for specific examples. I have another question about NMR calculations: I recalled that the NMR CSA calculated by initial WIEN2k/13 was not correct,

[Wien] (no subject)

Hi Peter, what does this error mean :  DSTART - Error Have a nice day!! ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] (no subject)

It means there is an error when running the program dstart. Most likely you are in the initialization ?? And most likely you made some error and there was actually a previous error which you overlooked. PS: You have to learn how to post questions, such that you can get meaningful answers.