Re: [Wien] Error during NMR calculations

Dear Prof. Peter Blaha and Gavin Abo, Thanks for your response and suggestions! I will try to resolve it. By the way, I have tried NMR calculation on other material (containing 56 atoms) using same way and it works well for NMR calculations in parallel mode. Regards Sandeep On Tue, Sep 11, 20

Re: [Wien] Error during NMR calculations

There is almost no information. From the dayfile I can see that the 3rd lapw1 is much shorter than the others: exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w so I expect that this one crashes for what ever reasons (most likely, something like not enough memory, diskspace, c

Re: [Wien] Error during NMR calculations

The output below looks like it is from a *.error and case.dayfile.  While that is partially informative, it seems insufficient.  So I doubt anybody can help you with the given information.  I suggest you look further for additional error messages. Usually such an error is accompanied with a fo

[Wien] Error during NMR calculations

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 "x_nmr_lapw -mode in1 -focus O"), I got errors. Howver, nmr_q0 was created a

[Wien] Error During NMR Calculations

Dear Professor Peter Blaha, I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a compound. All part of calculations has completed and I also got case.outputnmt_integ file but there were not written the final NMR chemical shifts at the end of the file. I got this error: [1]E