[Wien] Convergence problem in the calculation of atoms

in advance. Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

[Wien] Derivatives of density

Dear Wien2k users, I want to know which subroutine calculates gradient and Laplacian of the density or from where an exchange-correlation functional gets 'grho' and 'g2rho'. A quick reply will be very helpful. Sincerely, Abhilash Patra Research Scholar School of Physical Sciences NISER,BBSR

[Wien] TM-oxide calculations

and nothing is creted in the case.dmatup or -dn files So I would like to request the experts to suggest me the steps so that I can fix this problem. Any reply will be greately appreciated, Sincerely, Abhilash Patra Research Scholar(Ph.D.) School of Physical sciences NISER,BBSR

[Wien] NiO calculation

and nothing is creted in the case.dmatup or -dn files So I would like to request the experts to suggest me the steps so that I can fix this problem. Any reply will be greately appreciated, Sincerely, Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR

Re: [Wien] Band gap calculation of C diamond structure

ers crossed > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > > Am 13.02.2017 09:18, schrieb Abhilash Patra: > >> Dear Wien2k users, >&g

Re: [Wien] Band gap calculation of C diamond structure

Thanks a lot. Now I am getting all the properties. On Mon, Feb 13, 2017 at 2:51 PM, <t...@theochem.tuwien.ac.at> wrote: > Hi, > > the position of the atom is not 0 0 0, but 0.125 0.125 0.125 > > FT > > On Monday 2017-02-13 09:18, Abhilash Patra wrote: > > Date:

[Wien] Band gap calculation of C diamond structure

is necessary for lapw0 ! > stop error Please suggest me about the struct file which will give the results for all like LDA, PBE and mGGAfunctionals Thanks -- Abhilash Patra Research Scholar(Ph.D.) School of Physical science NISER,BBSR ___ Wien mailing l