Re: [Wien] runing error: forrtl: severe (71): integer divide by zero

Hi Jia, did you read this? http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09120.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Quantum dot

Dear Wien2k Community, I want to know if it is possible to do simulation study of quantum dots using Wien2k. Actually, I am about to start a research on quantum dots based materials for intermediate band solar cells. Therefore, I really need to know the potential of Wien2k package. and how to

[Wien] mbj error

Dear Wien2k Users, I am using Wien2k 13 version and i am performing mBj calculations. In the firt step when I give the command run_lapw -i 1 -NI The following error appeared. oujnah@boujnah:~/WIEN2k/Boujnah/TM-ZrO2/Ferro-dos/ZrO2-Fe$ run_lapw -i 1 -NI hup: Command not found. LAPW0 END LAPW1 -

Re: [Wien] runing error: forrtl: severe (71): integer divide by zero

Hi, sorry that was the wrong link, of course. A similar question is discussed here: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05162.html maybe this can solve your problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] three-dimensional charge density

Dear Wang Yuanxu, you may try the XCrysDen code  http://www.xcrysden.org/  There, you can either visualize pre-calculated density or  compute charge density (it has plug-in into wien2k).  When computing charge density, you can choose if you want  2D charge density (Menu File / Open Wien2k /

Re: [Wien] mbj error

Dear Mourad Boujnah,  Just a guess: Do you perform a non-magnetic or a spin polarized calculation?   (in your directory you have Ferro-dos) If you initialized your structure as spin-polarized, you should use runsp_ lapw instead of run_lapw  If this is really the cause of your problem, I would

Re: [Wien] mbj error

Dear Gavin and Tomas, this is the error in lapw1.error Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: ZrO2-Fe.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. and this calculation with spin polarized

Re: [Wien] mbj error

Then the problem is exactly as Tomas has described it. If lapw1 is searching for a .vsp file (and not .vspup/.vspdn) then you are running 'run_lapw' when you have initialized for a spin-polarized case. I agree that you should re-start your calculation from a clean directory with only the