Re: [QE-users] a silly question to set the volume of the unit cell

Hi, please look the following link https://lists.quantum-espresso.org/pipermail/users/2010-March/016270.html I suppose you have the same problem, if I understood correctly. Thanks, Rita Rita Maji Research scholar School of Physical Sciences National Institute of Science Education and Research Bh

Re: [QE-users] a silly question to set the volume of the unit cell

Thank you Sir/Madam, It worked for me. I have changed all cell vectors by +/-1%. How I can estimate the %change in the volume? Or I should ask if I change all cell vectors by +/-1% then how the volume will change based on these new parameters for monoclinic structure? I see volume is changes by a

Re: [QE-users] a silly question to set the volume of the unit cell

Hi, Both way it should work, as you mentioned above. You can check the volume in your output files. Thanks, Rita Rita Maji Research scholar School of Physical Sciences National Institute of Science Education and Research Bhubaneswar, 752050 Odisha, India On Fri, Apr 3, 2020 at 4:38 PM rekha sha

[QE-users] a silly question to set the volume of the unit cell

Dear All, Hope you are healthy during this hard time of COVID-19. I want to do some scf calculations at a slightly larger volume and smaller volume than the equilibrium volume to compute gruneisen parameter. I tried with two different approaches to calculate the volume and for both the cases my