[Wien] Reg: AFM structure in 111, 110 and 100

2014-05-31 Thread Peram sreenivasa reddy
Dear Wien2k. I am working on the Heusler (X2YZ) compounds. I want to generate different AFM structure (111, 110 and 100) files such that the direction of the Y atom layers should be in along x, along Y and along Z directions. Is it possible? Please give suggestions. Thank you in

Re: [Wien] Reg: AFM structure in 111, 110 and 100

2014-05-31 Thread delamora
What are the Heusler compounds, what are their crystal structure, otherwise it is difficult to help you... De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Peram sreenivasa reddy peramsreeni...@gmail.com Enviado:

Re: [Wien] Reg: AFM structure in 111, 110 and 100

2014-05-31 Thread Víctor Luaña Cabal
On Sat, May 31, 2014 at 03:05:15PM +, delamora wrote: What are the Heusler compounds, what are their crystal structure, otherwise it is difficult to help you... https://en.wikipedia.org/wiki/Heusler_alloy wikipedia is not the most credible source but it can be used to start. I'm sure

[Wien] (no subject)

2014-05-31 Thread Karima Karim
Dear wien2k comunity  I have wien2k 11 installed I am doing the initialization but getting this problem Error in LAPW1  'INILPW' - can't open unit: 10     'INILPW' -    filename: y/CeO2.vector  'INILPW' -

Re: [Wien] (no subject)

2014-05-31 Thread Gavin Abo
Environmental variable SCRATCH is likely not set properly [https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01470.html]. It is recommend to use ./, but the error message indicates that it is likely set to y. On 5/31/2014 2:31 PM, Karima Karim wrote: Dear wien2k comunity I