Dear K C Bhamu,
> The best overall accuracy which was reached : > diff = 0.0000114935 iter = 273 Just adjust a bit the threshold from conv_thr_chi = 1.0d-5 to conv_thr_chi = 2.0d-5 > Is it okay, if I simply use alpha_mix(1)=0.2 (or some smalled value) ? Yes. The value of 0.2 will be used for all iterations. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com> Sent: Monday, November 29, 2021 7:26:08 AM To: Quantum Espresso users Forum Subject: [QE-users] Convergence issue in HP code with nbnd Dear Iurii, As per our previous conversation, I am running my Fe3O4 case with nbnd and without nbnd. It seems that calculations without nbnd is running file (second self-consistent calculations has finished based on U+V from 1st SCF) but with nbnd, I see HP calculations are not converging for 2nd q-point of 5th atom. I am perturbing three atoms in my Fe3O4 system as below: List of 3 atoms which will be perturbed (one at a time): 1 Fe1 55.8450 tau( 1) = ( 0.00000 0.00000 -0.00000 ) 5 Fe2 55.8450 tau( 5) = ( 0.75736 0.43726 0.30920 ) 7 O 15.9994 tau( 7) = ( 0.49572 0.28620 0.20238 ) I am getting below message: atom # 5 q point # 2 iter # 300 "NOT MENTIONING SOME LINES HERE TO KEEP THE EMAIL SHORT" Average number of iter. to solve lin. system: 10.6 Total CPU time : 60285.4 s Convergence has not been reached after 300 iterations! The best overall accuracy which was reached : diff = 0.0000114935 iter = 273 Here is my HP input file: &inputhp prefix = 'pwscf', niter_max=300 outdir = './temp/', nq1 = 2, nq2 = 2, nq3 = 2, conv_thr_chi = 1.0d-5, find_atpert = 1 docc_thr=1.d-3 !disable_type_analysis=.true., / I understand that I may need to reduce the mixing factor of alpha_mix(i). But could you please elaborate some more, how how can I take/understand this i-th iteration? Because in the description, it is mentioned that alpa_mix is applied in some for the i-th iteration. Is it okay, if I simply use alpha_mix(1)=0.2 (or some smalled value) ? Or do I need to take care of something else? Thanks and Regards K C Bhamu Postdoctoral Fellow University of Ulsan ROK
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