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,

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,

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

[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

[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]