Dear QE Friends: Below is an excerpt of my recent PW simulation,
---------------------------------------- &control : : calculation = 'vc-relax' restart_mode = 'from_scratch' etot_conv_thr = 1.0D-4 forc_conv_thr = 1.0D-3 / &ions ion_dynamics = 'bfgs' / &cell press = 0.001D0 ! kbar press_conv_thr = 0.2D0 ! kbar / ---------------------------------------- The simulation converges. A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell. The last few lines containing "P=" are grep "P=" t.log total stress (Ry/bohr**3) (kbar) P= 0.13 total stress (Ry/bohr**3) (kbar) P= 0.19 total stress (Ry/bohr**3) (kbar) P= 0.08 total stress (Ry/bohr**3) (kbar) P= 3.17 The recalculation suggests a final pressure of 3.17 kbar, which is BEYOND the specified range of [0.001D0-0.2D0, 0.001D0+0.2D0] = [-0.19900, 0.20100]. Does this mean that the simulation does NOT converge to condition specified in &cell section? Or, do I make any mistake? Thank you in advance. Best Regards, Tsung-Lung Li _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
