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 ------------------------------------
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