we have generated 5 struct file hiving -8, -4 0 ,4, 8 % changes in volume finally select the struct file having lowest energy.
Пікірлер: 17
@raheelhammad15583 жыл бұрын
These are helpfull but at some steps would be great if you added comments as to what is happening ... that would be great for beginners like me
@easyedu13 жыл бұрын
will try to work on that
@khurshidparray81776 жыл бұрын
Nice one. May I know whether this optimization is run for FM or NM or AFM.
@easyedu16 жыл бұрын
Non magnetic
@asmaasma6973 жыл бұрын
thanks
@easyedu13 жыл бұрын
You are most welcome
@maryamsafder6163 Жыл бұрын
How to make this optimization by materials Studio
@kirankaur46924 жыл бұрын
ERROR status in TiC2_vol___-8.00 > stop error grep: lapw2*.error: No such file or directory STOP NN - Error STOP LAPW0 END hup: Command not found. Kindly solve this problem, when i do optimization above error appears. Thanks in advance
@moulayyoussefraia56003 жыл бұрын
How Can you do optimisation with GGA+U or LDA+U ?
@burhanahmed67425 жыл бұрын
dear easyedu I want to know how you've connected xcrysden in your wien2k where I see you easily see the structure ny just clicking the view structure. In my wien2k there is no option for view structure.
@easyedu15 жыл бұрын
Have you installed xcrysden ?
@easyedu15 жыл бұрын
Their is a video in this channel about xcrysden installation watch that video using that procedure xcrysden will be automatically added to w2web, every version of xcrysden doesn't work directly with wien2k
@boudahicham66824 жыл бұрын
here ou find how to link your Xcrysden with w2web interface www.researchgate.net/post/How_to_link_xcrysden_with_Wien2k_package
@mariajosemedina35065 жыл бұрын
I'm trying to get this plot with volume variations of -10, -5, 0, 5, 10 and it comes out this error when i run optimize.job: ERROR status in NiVSb_vol__-10.00 > stop error NiVSb.scf1_1: No existe el archivo o el directorio. STOP LAPW1 - Error STOP LAPW1 - Error STOP LAPW0 END I also try with -8, -4, 0, 4, 8 and got the same error. Any advice?
@easyedu15 жыл бұрын
Which version of wien2k are you using ?
@mariajosemedina35065 жыл бұрын
@@easyedu1 17.1
@easyedu15 жыл бұрын
@@mariajosemedina3506 have you find any solution to your optimisation problem.