It's a rather large calculation: 200k plane waves, 20 k-points, 42 Gb total memory. If you have less than 42 Gb physical RAM in your machine, the calculation can take forever

Paolo

On 3/8/23 13:01, NAIMI SALMA wrote:
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)

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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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