Re: [Wien] Spaghetti_ene

2015-12-18 Thread Elias Assmann
On 12/18/2015 08:27 AM, Adam Bakheet wrote: > I am running a bandstructure calculations on doped Cax(PO4)y compound. > After x spaghetti I got a distorted bandstructure plot. I checked the > case.spaghetti_ene, and the last two columns of some bands appeared > merged together. > Please how can fix

[Wien] RE : Spaghetti_ene

2015-12-18 Thread kadda AMARA
Hi, try to recompile Wien2k with this additional option: -fp-model precise ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Density matrix and DOS plot

2015-12-18 Thread SOHAN LAL
Dear Wien2k users, I am using Wien2k code. I want to plot the density matrix and the DOS (density of states) of all equivalent atoms (which are four in the case.struct file) in the case.scf file simultaneously. Is there any way to plot these. Please shed a light on this. I shall be

Re: [Wien] MBJ, case.in0_grr

2015-12-18 Thread shima pourrad
Dear Tran I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to different results! I ran it again (with MSR1) and it gave me the same results of the first calculation (with PRATT). Now, there are not any ambiguities for me. I

Re: [Wien] MBJ, case.in0_grr

2015-12-18 Thread tran
I don' fully understand you explanantions. Finally, are the results with the two different case.in0_grr the same? On Sat, 19 Dec 2015, shima pourrad wrote: Dear Tran I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to