Dear Prof. Giannozzi, Thanks for your reply.
if you use the exact same input, it works. I really hope it works, but it does not. I only deleted the "pseudo_dir" and "outdir" lines, which I think should have no effect on the calculation. You may need to perform a zero-field calculation first, then do the > finite-field one with initial charge density and wavefunctions from the > zero-field case. I tried, still did not converge. To make things super clear, here (see the gist link below) I give my inputs and outputs of 2 tries. You can navigate by searching "-#" in there. A summary of what I did is also copied here. https://gist.github.com/boyoungzheng/c9e653b1b07766482ae46ca2826b5940 -# 1st try: Same input from "run_example" (i.e., restart_mode='from_scratch') -## INPUT: si.scf.efield2.in -## OUTPUT: si.scf.efield2.out (not converged) -# 2nd try: Restart from converged 0-field calculation (i.e., set restart_mode='restart' in si.scf.efield2.in after running si.scf.efield.in) -## INPUT1: si.scf.efield.in -## OUTPUT1: si.scf.efield.out (converged) -## INPUT2: si.scf.efield2.in -## OUTPUT2: si.scf.efield2.out (not converged) Thanks, Boyang On Fri, Aug 30, 2024 at 6:19 AM Paolo Giannozzi <[email protected]> wrote: > On 8/28/24 21:07, Boyang Zheng wrote: > > > I am running PW/examples/example10. I used the exact same input > > "si.scf.efield2.in" from "run_example" (...). But the > > calculation shows "convergence NOT achieved after 100 iterations". > > if you use the exact same input, it works. > > Finite-field calculations are tricky. You may need to perform a > zero-field calculation first, then do the finite-field one with initial > charge density and wavefunctions from the zero-field case. > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 >
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