Re: [Wien] analyse_phonon--"pos case not found" error

2015-10-12 Thread Peter Blaha
When you initialized the case_3, did you obey the rule, that changes from sgroup MUST NOT be taken into account. When sgroup changes the lattice tape (eg. introduces some centering, ...) the analysis will not work. On 10/09/2015 01:42 PM, Battal Gazi Yalçın wrote: Dear Prof. Blaha and wien2k

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

2015-10-12 Thread Laurence Marks
Rather than giving the answer to the original question, I think it is better to try and encourage people to solve problems themselves -- perhaps I am being too much of an teacher, but that is my approach. So, let me pose a question in response to the original question. What is the relationship

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

2015-10-12 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/08/2015 07:34 PM, prasenjit roy wrote: > I want to obtain the total number of electron in the unit cell, by > summing over the total charge density within that unitcell and then > match that number to the "atomic numbers times the respective >

Re: [Wien] CHARGE DENSITY --> TOTAL CHARGE

2015-10-12 Thread Víctor Luaña Cabal
On Mon, Oct 12, 2015 at 04:43:24AM -0500, Laurence Marks wrote: > Rather than giving the answer to the original question, I think it is > better to try and encourage people to solve problems themselves -- perhaps > I am being too much of an teacher, but that is my approach. > > So, let me pose a

[Wien] analyse_phonon--"pos case not found" error

2015-10-12 Thread Battal Gazi Yalçın
Dear Prof. Blaha, It is solved by means of your advice. Thanks Battal Gazi Yalcin Sakarya University Department of Physics Sakarya TURKEY ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien