Volume optimization Energy vs Volume plot wien2k (TiC example)

we have generated 5 struct file hiving -8, -4 0 ,4, 8 % changes in volume finally select the struct file having lowest energy.

[@raheelhammad1558]

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

[@easyedu1]

will try to work on that

[@khurshidparray8177]

Nice one. May I know whether this optimization is run for FM or NM or AFM.

[@easyedu1]

Non magnetic

[@asmaasma697]

thanks

[@easyedu1]

You are most welcome

[@maryamsafder6163]

How to make this optimization by materials Studio

[@kirankaur4692]

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

[@moulayyoussefraia5600]

How Can you do optimisation with GGA+U or LDA+U ?

[@burhanahmed6742]

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.

[@easyedu1]

Have you installed xcrysden ?

[@easyedu1]

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

[@boudahicham6682]

here ou find how to link your Xcrysden with w2web interface www.researchgate.net/post/How_to_link_xcrysden_with_Wien2k_package

[@mariajosemedina3506]

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?

[@easyedu1]

Which version of wien2k are you using ?

[@mariajosemedina3506]

@@easyedu1 17.1

[@easyedu1]

@@mariajosemedina3506 have you find any solution to your optimisation problem.