Re: [Wien] Problem faced during elastic constant calculation using IReleat

change into: cd /home/Wien2k/Wien2k_19.1/SRC_IRelast/script-elastic/ and issue: chmod +x * (you need to be the "owner" of these files) Am 24.06.2020 um 18:41 schrieb AJAY SINGH VERMA: Dear Sir, I am working on the calculation of elastic constants by using IRelast and elast (for Cubic). I g

[Wien] Problem faced during elastic constant calculation using IReleat

Dear Sir, I am working on the calculation of elastic constants by using IRelast and elast (for Cubic). I get all elastic constants by elast package available in Wien2k but when i use IRelast for the calculation i got following msg. bash: /home/Wien2k/Wien2k_19.1/SRC_IRelast/script-elastic/C_set

Re: [Wien] Anti-ferromagnetism in FeO

Dear Prof. Gavin, Thank you for your suggestion. It's working fine now. with regards, On Wed, 24 Jun 2020 at 17:56, Gavin Abo wrote: > Probably you need to use special labels like that described on the webpage > at: > > http://susi.theochem.tuwien.ac.at/reg_user/faq/supercell

Re: [Wien] Anti-ferromagnetism in FeO

Probably you need to use special labels like that described on the webpage at: http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html On 6/24/2020 2:28 AM, shamik chakrabarti wrote: Dear Prof. Gavin,                              If I accept the new struct file created by nn I am not

Re: [Wien] Anti-ferromagnetism in FeO

Dear Prof. Gavin, If I accept the new struct file created by nn I am not able to model AFM order. what to do? Looking forward to hearing from you. with regards, On Wed, 24 Jun 2020 at 08:01, Gavin Abo wrote: > If a struct file fails during initialization (init_lap