[CP2K-user] The calculation speed of SCAN
zh...@gmail.com
zhouk... at gmail.com
Thu Apr 1 02:58:41 UTC 2021
Dear all,
Now I am calculation bulk water using SCAN (BOMD). According to the
literature, the energy cutoff of SCAN is 1200 Ry, which is much higher than
PBE+D3 (500 Ry).
My system is 64 water molecules in a cubic box.
Using 24 CPUs, the speed of SCAN is ~ 50 s/step that is much slower than
PBE+D3 (~ 9 s/step). I have experience on SCAN using VASP that won’t cost
much more time than PBE.
Can anyone share the experience on SCAN, especially for the calculation
speed and acceleration of calculation?
The attachment is my input file.
Best,
Ke
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210331/76299645/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water.inp
Type: chemical/x-gamess-input
Size: 4303 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210331/76299645/attachment.inp>
More information about the CP2K-user
mailing list