at zeus.theochem.tuwien.ac.at
Subject: [Wien] Small agr bug in spag.f
Dear Prof. Blaha,
This is to report a small bug in Wien2k 12.1.
An error like the following might occur:
xmgrace TiC.bands.agr
Nonterminating string: TITLE TiC atom 1 #k ene
character
syntax error: TITLE TiC
] Small agr bug in spag.f
Dear Prof. Blaha,
This is to report a small bug in Wien2k 12.1.
An error like the following might occur:
xmgrace TiC.bands.agr
Nonterminating string: TITLE TiC atom 1 #k
ene character
syntax error: TITLE TiC
at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Small agr bug in spag.f
The issue is not with grace. The problem only happens in a certain case. To
reproduce, try the following.
1. In w2web, converge the scf cycle for the TiC example
- Create TiC.struct with StructGen using
at zeus.theochem.tuwien.ac.at
mailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Small agr bug in spag.f
The issue is not with grace. The problem only happens in a certain
case. To reproduce, try the following.
1. In w2web, converge the scf cycle for the TiC example
Dear Prof. Blaha,
This is to report a small bug in Wien2k 12.1.
An error like the following might occur:
xmgrace TiC.bands.agr
Nonterminating string: TITLE TiC atom 1 #k ene
character
syntax error: TITLE TiC atom 1 #k ene character
The xmlabel is set
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