To whom it may concern, I am attempting to use the stress tensor to compute the gradient of my unit cell.
Looking in your source code I noticed in move_ions.f90 you have the following code around line 153: IF ( lmovecell ) THEN CALL cell_force( fcell, - transpose(bg)/alat, sigma, omega, press ) END IF At this point in your code you are in reciprocal space correct (since you are using bg which is your reciprocal lattice vectors)? If so I'm operating in direct space so I was wondering if you had any insight into how I would compute this same quantity in cartesian? Also when I turn on tstress = true is the stress tensor that is printed out in Cartesian space or in Crystal? Best, Jessica McKinley UC Riverside
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