Dear QE Developers,
Hi. Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the results of forces on atoms are more or less similar but with a small difference. However, the calculated pressures are SIGNIFICANTLY_DIFFERENT. Secondly, when the number of atoms is of order say 50, the calculation of forces on atoms using QE-7.1 is VERY VERY time consuming. In the release note of QE7.1 one feature mentioned is an "automatic" optimizations for accelerating the calculations. Could it happen that in some cases instead of optimizations one encounters with deceleration? How can one disable this automatic optimization? Thank you in advance. With Best Regards, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 --------------------------------------------------------
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