>> However, even the the last result of pressure is still away from the target >> pressure.
You can control the tolerance by "press_conv_thr" which by default is 0.5 kbar. If it differs more than that then you should increase basis cutoffs. >> Neverthless, when running the same calculation for different compound, I >> see that the target and calculated pressures are almost identical !!!!. That is OK. For any compund you use say press=800, then finally you will get it. Bests, Mahmoud On ٢١/١/٢٠٢٤ ١٢:٠٥, Mpayami via users wrote: Dear Dr. Tarek Hammad Hi. According to your report, the result is correct. The early pressures are different from the target one because the lattice constants are not appropriate to the target pressure. So they vary until the last step to match the target pressure. Bests, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------ ----- Original Message ----- From: Tarek Hammad ([email protected]) Date: 01/11/1402 11:19 To: Quantum ESPRESSO users Forum ([email protected]) Subject: [QE-users] Target and calculated pressures Dear team and users of QE please, would you clarify the following situation for me: I am running qe+thermo_pw to calculate elastic_constants for simple orthorhombic compound under some target pressure. The problem is when checking the output file I can see the pressure in each cycle is fairly different than than the target pressure until the last cycle!!!!!. I so much need your opinion. Thanks a lot in advance Kind regards Dr. Tarek Hammad. _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
