Fortunately, the problem is resolved :-) M. P.
----- Original Message ----- From: Mpayami via users ([email protected]) Date: 04/02/1402 09:37 To: Quantum ESPRESSO users Forum ([email protected]) Subject: [QE-users] divergence of chi in HP code Dear QE users, Hi. I am trying to compute Hubbard parameters using HP code. However, for some q-point of some atom I get divergence for some components of chi. I have played with all alphamix, nmix, q_mesh, but did not succeed to manage convergence. The output is: =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 2 q point # 1 iter # 1 chi: 1 0.0155052037 chi: 2 -5.5123136053 chi: 3 0.0155052037 chi: 4 5.1960958877 chi: 5 0.0177200092 chi: 6 0.0177200092 chi: 7 0.0177200092 chi: 8 0.0177200092 chi: 9 0.0177200092 chi: 10 0.0177200092 chi: 11 0.0177200092 chi: 12 0.0177200092 Average number of iter. to solve lin. system: 36.2 Total CPU time : 31.0 s atom # 2 q point # 1 iter # 2 chi: 1 -0.0255548541 residue: 0.0410600578 chi: 2 ************** residue: ************** chi: 3 -0.0255548539 residue: 0.0410600576 chi: 4 ************** residue: ************** chi: 5 0.0155525281 residue: 0.0021674812 chi: 6 0.0155525281 residue: 0.0021674812 ---------------------------------------------------------------------------------------------- Could anybody please help and remind any other convergence switches which may be forgotten? Any comments is highly appreciated. Best regards, Mahmoud ------------------------------- Mahmoud Payami NSTRI, AEOI,Tehran, Iran Email: [email protected] Phone: +98(0)2182066504 ------------------------------------ _______________________________________________ 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
