I want to get *.ion file for Oxygen for a certain system by using siesta
2.0.2 , but I couldn't install it , so I need someone who has the same
version to run a simple calculation then send me back the needed file
Thank you
Could you:
0) Send the FORCE_STRESS file?
1) Use siesta-4.1 b4 (you are using b3)
2) Add MinSCFIterations 3 to the options
3) I would probably try and relax the system a bit first in a non-polarized
calculation (but this is unrelated to the failure)
Also, you are compiling with Intel -O3 which I
