[Wien] NMR isotropic shielding

Dear Wien2k users, I want to perform new calculations for NMR. First, I have tried to calculate NMR for LiF, NaF, KF, RbF and CsF compounds (Phys. Rev. b 85, 245117(2012 )). Please let me know, how to calculate isotropic shielding for F-s band, metal-p band and F-p band? (These values are

[Wien] thin film initialization

Dear users I am trying to calculate the electronic and magnetic properties of a cubic Heusler alloy thin film. I use a k-mesh of 20*20*20 for bulk state calculation. For constructing of its thin film the "number of cells in x,y and z direction" were selected as 1*1*2 respectively and 20 bohr f

Re: [Wien] Fwd: Error in dstart

Dear Sir, I tried the same but the case.in1 gets incompletely generated as given below WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.71 0.002 CONT