[Wien] Problem faced during elastic constant calculation using IReleat
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Jun 24 19:10:44 CEST 2020
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 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_elast_lapw:
> Permission denied*
>
> i read the user guide of IRelast but in this noting is written about
> this error. Kindly suggest me which files are required for this calculation.
>
> Thanks
> Dr. Ajay Singh Verma
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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