Good afternoon Wien2k experts, I am running wien version 17 (and I tried it on version 13) on an HP Workstation unit with Ubuntu MATE 14.04.6 LTS, Desktop Environment 1.8.2. The purpose of my calculation is to get the *Optical Properties of Palladium, *single atom, with plots (and later on will calculate the same with SrTiO3). I am running the case, *StructGen:* Palladium scf, FCC crystal, Lattice Parameters: a, b, c= 3.900000093495, alpha, beta, gamma= 90. Atom 1: Pd, Z=46.000, RMT: 2.5, Position: x, y, z=0.000. R-MT*K-MAX...: 8.00 10 4 ELAP..., K-VECTORS FROM UNIT: 4 -9.0 2.5 37 emin / de (emax=Ef+de) / nband, Size of k-mesh: 8x8x8 ( and later on 16x16x16 and 32x32x32), Initialize Calculation: I use the *Individual Mode (phase 16),* I select all individual options e.g. x nn, view outputnn, x sgroup, x symmetry, ..., instgen_lapw, x lstart, ..., In "prepare input file": I use Number of k-points: 0, Shift k-mesh: No, Number of k-points: 8x8x8 (as mentioned above). Spin polarized: No. Then I continue with scf run, then save it under Pd_RKM7_1000k_exp-vol. For Optic calculations, under Tasks: I run all Required Steps e.g.: x lapw2-fermi -p, ... The Error that I get: Once I hit *x optic -p*, I get an error as follows: [1] 7461 forrtl: severe (24) : end-of-file during read, unit 5, file /proc/7463/fd/0 Image ... libifcore.so.5 ... This gets repeated a few times, and at the very end I get: OPTIC crashed! error: command /home/z403/wien2k_17/opticpara optic.def failed The "edit pd.outputjoint" gives System Error, and is a blank page. Also, no plot is produced (for obvious reasons).
I have also tried running this from scratch on different desktops with Ubuntu 14.04.5 but got the same error in OPTIC calculation :( I'm a beginner at WIEN2K and I would love to know your input/advise on this. Please forgive any lack of information provided above. Please do not hesitate to let me know of your questions.
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