[Wien] Problem with electron density

Dear users I've been having trouble with the plot electron density. All other functions work perfectly, except the electron density. I'm sending a file that shows the problem. regards Antonio Vanderlei

[Wien] electron density

Dear users, I am trying to plot the electron density . There appears no error, the problem is that when I try to plot this figure appears: That in my opinion not correct. Could anyone help me? I'm not sending more information because I can not exceed the limit of 40 KB for the list of users.

[Wien] Electron density

Dear users, I am trying to plot the density of electricity. There appears no error, the problem is that when I try to plot this figure appears That in my opinion not correct. Could anyone help me? Dr Antonio

[Wien] band structure

Dear users, I'm having trouble calculating the band structure, is emerging the following error: number of k-points read in case.vector= 51 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp Image PCRo

[Wien] Problem with SuperCell

--- Mensagem Original Assunto: manda isso para os caras do wien De: "Tiago Mumbach" Data:Sex, Outubro 14, 2011 10:31 am Para:vandao at urisan.tche.br -- Proble

[Wien] Electron density plots

Dear Users I'm running the Electron density , the program perform all the calculations, the problem is I can not plot the results. On the screen showing the following:. We are in rhoplot mode Download hardcopy in PostScript format Select plot type: 3D-plot Contur-pl

[Wien] problemans with w2web and libmkl_intel_lp64.so

I`m having problemans with w2web and libmkl_intel_lp64.so I compiled wien2k without any errors, but they reported errors during the execution WIENROOT/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory /WIENROOT/w2web/hup: N

[Wien] Help with Operation System

Dear All! We are using a bi processed computer with two xeon processors 2.6ghz with 16gb of RAM , using SUSE 10.2 x86 as OS. Several problems with segmentation fault even changing the stack size to unlimited. We are goint to format the sistem and replace the os with Ubuntu server 11.04 x64, is this

[Wien] dstart

Dears Sorry to bother you but the error is this: Attached the structure be used: 'DSTART' - can't open unit: 15 'DSTART' -filename: 4feoafm.in2c 'DSTART' - status: old form: formatted >> When I try to run the following structure appears the erro

[Wien] dstart

Dear Users When I try to run the following structure appears the error: Could someone help me 'DSTART' - can't open unit: 15 'DSTART' -filename: teste.in2c 'DSTART' - status: old form: formatted Annex -- next part -- A non-text attachment

[Wien] lapw2

I spoke with the manager and he informed me: Wien is problem is a limitation on the size of the stack of the compiler of wien. He only accepts a certain number of electrons. How can I fix this?

[Wien] lapw2

Dear users I'm worried because I can not run the program more wien 2k. The error is always repeating itself. Problem may be the program Help Calculating 3irfe in /home/vandao/meus/3irfe on Fisica-Host-Wien2k with PID 3617 start (Fri Jun 3 17:58:53 BRT 2011) with lapw0 (40/99 to go)

[Wien] DOS

Dear Users I'm calculating the El Dens. but the error message appears. Commandline: x lapw2 -emin -1.0 -up Program input is: " " Segmentation fault 0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw2 uplapw2.def failed help

[Wien] DSTART

Dear Users This coming the error: STOP DSTART - Error 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Could someone help me

[Wien] EFG

Dear Users I'm in doubt with EFG, I have three different atoms in the calculations. But I only get the EFG of an atom. Even when I use the option or EFG001 EFG002 or EFG003. The result is 3irfe_vol__10.0.scf: EFG002: 3.86341 * 10 ** 21 V / m ** 2 Can someone help me.

[Wien] isomer shift

I know, the problem is that using analysi I'm not finding the ROTxxx. Where do I find the ROT? > >> I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? > > As this equation shows: > >>> IS=alpha(rho(Fe) - rho(Fe_reference). >>> rho(): stands for the density at the nucleus

[Wien] isomer shift

I'm in doubt, where I find the isomer shift WIEN2K? What is the exit? > DDear Antonio > The isomer shift can be determined by: > IS=alpha(rho(Fe) - rho(Fe_reference). > rho(): stands for the density at the nucleus > Additionally you need a good alpha coefficient, which converts from > e/(a.u)^3

[Wien] isomer shift

Dear users I am having trouble finding the Isomer Shift of Fe atom Could someone help me. Dr. Antonio V. of Santo

[Wien] error lapw2

Dear users After solving the problem in the following problem arose LAPW0 in LAPW2. Calculating test in /home/vandao/meus/test on Fisica-Host-Wien2k with PID 27321 start (Thu Jan 6 14:33:48 BRST 2011) with lapw0 (40/99 to go) cycle 1 (Thu Jan 6 14:33:48 BRST 2011)

[Wien] error lapw0

Dear Wien2k users, I'm having trouble calculating multilayer is happening beneath the error. help. Calculating fe4n in /home/vandao/meus/fe4n on Fisica-Host-Wien2k with PID 25611 start (Wed Jan 5 12:29:50 BRST 2011) with lapw0 (40/99 to go) cycle 1 (Wed Jan 5 12:29:50 BR

[Wien] Ti HCP

Dear Wien2k users, I'm having trouble calculating the hexagonal Ti, can anyone help me? Thanks

[Wien] calculation of optical properties

I am trying to calculate optical properties but I do not understand the results. Do not know siguinificado of the outputs. fe4n.eloss fe4n.epsilon fe4n.joint fe4n.jointdn fe4n.jointup fe4n.sigma_intradn fe4n.sigma_intraup fe4n.sigmak fe4n.sumrules Regards Dr Antonio V dos Santos

[Wien] multilayers

Dear users I'm starting my study of multilayer, I wonder if anyone has struct to help me. Phd Antonio Vanderlei dos Santos

[Wien] password

Hello Dear! I'm Dr. Antonio Vanderlei dos Santos, I have the Wien2k, and my login is "vando", but I lost my password, and I would like download again, So, I need another password, could you send me, please? thank you!

[Wien] Bulk module

I would like to know what equation is been used to calculate the bulk module (B0). Help, Please!

[Wien] Polymers and multilayer

I would like some help about calculations of Polymers and multilayer using wien2k. thank you

[Wien] multilayers

I?m studying multilayers and I need information about crystalline structure to make my calculations. There is someone who could help me?

[Wien] Password

I have the version of the package Wien2k and lost the password for download, please provide us with instructions on how to get a new password.

[Wien] case.ints

I am working with antiferromagnetic calculus and I would like to know how to modify case inst. Does anybody have an example? I thank you beforehand.