[Wien] Small agr bug in spag.f

2012-09-13 Thread Zhu, Jianxin
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

[Wien] Small agr bug in spag.f

2012-09-13 Thread Gavin Abo
] 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

[Wien] Small agr bug in spag.f

2012-09-13 Thread Zhu, Jianxin
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

[Wien] Small agr bug in spag.f

2012-09-13 Thread Gavin Abo
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

[Wien] Small agr bug in spag.f

2012-09-12 Thread Gavin Abo
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