[Wien] Error in OPTIC calculations

Victoria Maxwel weeblyeprofile at gmail.com
Mon Jan 13 23:34:15 CET 2020


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200113/58b1584b/attachment.html>


More information about the Wien mailing list