[Wien] Result of chemical shift versus NMR intensities

Dear Wien2k users I have install wien2k_13 and successfully run the NMR option. As given in the user guide the chemical shift is in good agreement. But I want to plot the graph of Chemical shits versus NMR intensity. I want to know which file contain the data for Chemical shift and NMR intensiti

Re: [Wien] Unable to achieve required force convergence in structure optimization

There is a file called README in SRC_mixer, and a copy of this is also in the notes section of the WIEN2k web page. Beyond this nobody can help you as you have not provided any details, e.g. case.structure, k-points etc. ___ Professor Laurence Marks Department of Materials

[Wien] Unable to achieve required force convergence in structure optimization

Dear all: I met a problem when I use MSR1a method to determine equilibrium structure of my lattice. The convergence I want is 0.5mRy/au. But when I check the scfm file, the force on some specific atoms can be as large as 2 mRy/au. This problem remained even after I repeatedly ran my calculation

Re: [Wien] regarding elastic constants -cubic

What is the correct value for an optimization, one is experimental, the other is a calculation, both have problems; Experimental: impurities, defects Theory: it has approximations So which is the correct value? Will this difference influence the result? In the present case the bulk modulus wil