> The numbers with pw.x also change little change. Then I have a > significant > difference in the pressure of 29 kbar with pw vs -100 GPa with CP. ...
> nfi ekinc temph tempp etot enthal econs > econt > vnhh xnhh0 vnhp xnhp0 > 220 0.00490 0.0 0.0 -2097.04257 -2097.04257 -2097.04257 > -2097.03768 > 0.0000 0.0000 0.0000 0.0000 > This was with the default values of ecfixed, etc. The corresponding > pwscf > energy (occupation=fixed) is -2097.047 Ha. Well, the biggest problem here is that the CP wavefunction appears to be unconverged. Have you actually tried to converge it fully? There is an option now, electron_dynamics='cg', which should take the guesswork out of the CP convergence. Remember, that stress is the 1st derivative of the energy, and any noise in the density will be greatly multiplied when taking derivatives. Kostya __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com
