OSZICAR documetation misunderstanding
Posted: Tue Mar 29, 2022 11:55 am
Hello
In the OSZICAR output documentation page at wiki/index.php/OSZICAR there is a line about d eps column, which says "... and d eps the change in the bandstructure energy".
Would you, please, give a detail on what does bandstructure energy mean compared to, lets say, free energy, and how it is calculated?
And one more question, short one. Where can I find the force matrix after ionic steps per atom, or per kpoint?
In the OSZICAR output documentation page at wiki/index.php/OSZICAR there is a line about d eps column, which says "... and d eps the change in the bandstructure energy".
Would you, please, give a detail on what does bandstructure energy mean compared to, lets say, free energy, and how it is calculated?
And one more question, short one. Where can I find the force matrix after ionic steps per atom, or per kpoint?