[Wien] case.inop output issue [solved] just to inform Dr. Pavel

2016-11-25 Thread Dr. K. C. Bhamu
[Wien] case.inop output issue <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=subject:%22Re%5C%3A+%5C%5BWien%5C%5D+case.inop+output+issue%22&o=newest> Thank you Gavin and Pavel It was issue in case.injoint Kind

Re: [Wien] case.inop output issue

2016-11-21 Thread Pavel Ondračka
Dr. K. C. Bhamu píše v Po 21. 11. 2016 v 01:07 +0530: > Dear Users, > > I am running an orthorhombic case (a, b and c are different) > > I used the following case.inop  > 9 1       number of k-points, first k-point > -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX > 3             numbe

[Wien] case.inop output issue

2016-11-20 Thread Dr. K. C. Bhamu
Dear Users, I am running an orthorhombic case (a, b and c are different) I used the following case.inop 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX 3 number of choices (columns in *outmat): 2: hex or tetrag. case 1