Hi,
I'm new in the VASP code. I'm doing the normal modes of vibration of the water molecule. I'm using Altix 350 Intel 8.1 fortran, vasp-4.6.28.
For 4 and 8nodes I have 3819, 3742 and 1636 cm-1, but for 16 nodes I have 4196, 3673 and 1753 cm-1. The known values are 3756, 3657 and 1595 cm-1. Any idea of why 16 nodes is giving so high values ? Something to do with the INCAR file ?
Thanks,
Victor.
water modes nodes
Moderators: Moderator, Global Moderator
-
ranea@hertz.rad.nd.edu
water modes nodes
Last edited by ranea@hertz.rad.nd.edu on Mon Apr 10, 2006 6:23 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
water modes nodes
please check if the calculations give the same results otherwise
there are some quantities which scale with the number of nodes
(like the number of bands,...) which may slightly influence the results
there are some quantities which scale with the number of nodes
(like the number of bands,...) which may slightly influence the results
Last edited by admin on Wed Apr 26, 2006 9:41 am, edited 1 time in total.