[QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?
NAIMI SALMA
salma_naimi at um5.ac.ma
Wed Mar 8 13:01:46 CET 2023
I want to dope my material. So I created a 2*2*2 supercell then I used a vc-relax to optimize the supercell. It`s been more than one day and the calculations still didn't complete. Is that normal?
I attached my input and output file (The calculations are still running so I coppied what's in the output file till now)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230308/b74ebf49/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vc-relax.in
Type: application/octet-stream
Size: 5766 bytes
Desc: vc-relax.in
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230308/b74ebf49/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vc-relax.out
Type: chemical/x-gulp
Size: 49996 bytes
Desc: vc-relax.out
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230308/b74ebf49/attachment.bin>
More information about the users
mailing list