[Wien] Error in OPTIC calculations

[Gavin Abo]

First, using a version other than the latest version (WIEN2k 19.1) might 
not be safe.  You mentioned you did the scf (lapw0, lapw1, lapw2) 
followed by a parallel optic calculation.  If you look at the WIEN2k 
updates page [1], you can see many improvements and fixes have been made 
to those packages (SRC_lapw0, SRC_lapw1, SRC_lapw2, opticpara_lapw, 
SRC_optic, etc.).

In addition, it may be necessary to patch bugs in WIEN2k 19.1 [2,3].

Second, I assume "Number of k-points: 0" is a typographical error.

If "forrtl: severe (24) : end-of-file during read, unit 5" really is 
from optic and not something else, unit 5 should be case.inop.  You 
likely should be able check if 5 is case.inop in the optic.def file.  If 
that is so, we might be able to provide further advice if the case.inop 
file is provided.

Also, it can sometimes help to have the full traceback.  For example in 
[4], you should see that there is usually 5 trackback columns (Image, 
PC, Routine, Line, and Source). However, I'm only seeing the Image 
column and rows may be missing as well in your post below.

[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19445.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19229.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14158.html

On 1/13/2020 3:34 PM, Victoria Maxwel wrote:
> 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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