-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Dear Lorenzo, Is there any major change or bug fix for PAW method between CVS2 and CVS3? I used exactly the same set of PP-generation input and PW input, but somehow got very different result in total energy and force (differs by several eV).
Also, if I do structural relaxation using PAW in 4.0cvs3, and use the relaxed structure to do another SCF, the total energy/stress/force from SCF calculation can be substantially different from the final step in structural relaxation calculation. For example, I used the PAW dataset provided in pseudo/ directory to calculate Cu2O bulk, and the last step of relaxation gives me a total energy of -592.22777692 Ry and P=-0.03 kbar; but if I start from the final structure and do one SCF, the result is -592.22732012 Ry and P=-0.42 kbar. Since I set conv_thr to be 1.0d-7, a 0.0004 Ry difference in total energy looks really big to me... - -- Chao Cao Quantum Theory Project and Department of Physics University of Florida, Gainesville, FL 32611 U.S.A. -----BEGIN PGP SIGNATURE----- Version: GnuPG v2.0.7 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org iD8DBQFIBqBzFfX+kymy7P4RArAhAJ9Lp9H8kQykEbHi5P4FodimdVHSFgCfVFyO Quu1E1XTCoWIKWhoPS9iBCA= =JTOk -----END PGP SIGNATURE-----