Dear Boyang, Something that I noticed in the past is that for some QE versions the electric field calculations did not converge when compiling with “-O3” flag. Using “-O2” solved the problem for me. I don’t know if this might apply here as well, but maybe it’s worth trying.
HTH, Lorenzo ******************************** Lorenzo Bastonero PhD Student U Bremen Excellence Chair, Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes University of Bremen Faculty of Production Engineering TAB-Building, Room 3.32 Am Fallturm 1 28359 Bremen, DE http://www.hmi.uni-bremen.de/ > Il giorno 30 ago 2024, alle ore 17:31, Boyang Zheng <[email protected]> ha > scritto: > > 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 <http://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 <http://si.scf.efield2.in/> after > running si.scf.efield.in <http://si.scf.efield.in/>) > -## INPUT1: si.scf.efield.in <http://si.scf.efield.in/> > -## OUTPUT1: si.scf.efield.out (converged) > -## INPUT2: si.scf.efield2.in <http://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] > <mailto:[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 <http://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 > _______________________________________________ > 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
