Re: [Wien] information for some energy and potential values

In the paper titled "Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces" [ https://arxiv.org/abs/cond-mat/0606033v1 ]: l_max^wf = 12 l_max^pot = 6 E_wf^max = 20 Ry E_pot^max = 196 Ry R_MT_Pd = 2.1 bohr R_MT_O = 1.1 bohr To me, it looks like the

[Wien] information for some energy and potential values

Dear Wien2k Users, Sorry to disturb you on this beautiful holiday! I encounters a difficulty to understand meaning of below parameters or I should say I could not figured it out in which file I should set them: (1) Wave function and potential expansion inside the muffin-tins are denoted by

Re: [Wien] Problem in NMR Calculation

I'm not too familiar with NMR calculations.  I suspect that a non-zero nmr_q0.vector should be written by the "x_nmr -mode lapw1".  Does nmr_q0.vector have a zero or non-zero file size (file size should be given in the output for example of the terminal command: ls -l

Re: [Wien] ELF calculation

One comment about the "discontinuities" at the RMT. There is one standard contributor, which is from the APW gradient change. You can check with the RMTCheck (unsupported addition), and improve upon it with RKMAX etc. There is one additional contributor which is (I think) not so widely known. In