I did the same few month back and tested for any changes in the results for different values maxa, and could not see any consequencesÂ
________________________________ From: CHRISTIAN VIALES MONTERO <[email protected]> To: [email protected] Sent: Wednesday, January 8, 2014 5:29 PM Subject: [SIESTA-L] Vibrator Dear SIESTA users, when using VIBRA 0.3's Vibrator with a unit cell of 14 atoms an error ocurrs (chkdim call on fcbuild subroutine) indicating maxa is too small. I went back to vibra.h and modified its value from 8 to 55 (for subsequent calculations). Now the utility runs ok, but are there any additional consequences of doing this that I'm not aware of?
