Hello dear users and developers,
I'm trying to calculate the equation of state of Europium oxide, but I have some doubts regarding my procedure. I have the xyz coordinates of the unit cell in angstroms which I put into atom_positions and also define the needed celldm's(). I'm interested to compress the material to different values (say, 0%, 10% and 20% volumetric compression) and calculate the total energy each time. Do I have to change the given initial xyz coordinates in atom_positions AND the celldm() , or just change the celldm() accordingly to the compression and pw.x will do the proper changes to the positions of the atoms ? I have done some calculations with uncompressed unit cell and with 20% compressed unit cell (by changing to the proper compressed celldm() values) but the difference in energy was about 0.5 Ry which i believe to be quite small. (Of course I checked previously for convergence). Am I doing it wrong ? Any help will be greatly appreciated David Furman, Graduate Student | Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120608/7943b676/attachment.htm
