Dear colleagues, I'm trying to study a effect electric field on electronic structure of B-doped silicene. My question is what is really value of efield_cart? Manual says efield_cart in Ry a.u.=36.3609*10^10 V/m. So, I applied 1V/m, 10 V/m, and 100 V/m, but I did not find out any changes in electronic structure and atomic forces of B-doped silicene, Can anyboby help me, please? By the way, does realisation work in 'noncolin+lelfield' case, or not? My input is:
&CONTROL calculation ='relax', restart_mode='from_scratch', !restart_mode='restart', verbosity='high', pseudo_dir='/home/achibisov/P_Si/PP_noncolin', outdir='/home/achibisov/P_Si/PP_noncolin/B_16Si/temp', lelfield=.true., nberrycyc=3, forc_conv_thr = 0.001 / &SYSTEM ibrav=14, celldm(1)=25.3109917124d0, celldm(2)=0.5774227266d0, celldm(3)=0.7466029565d0, celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0, nat=16, ntyp=2, ecutwfc = 35, ecutrho = 280, nosym=.true., occupations='fixed', smearing='gauss', degauss=0.005 lspinorb=.true., noncolin=.true., starting_magnetization(1) = 1.0, starting_magnetization(2) = 0.0, !constrained_magnetization = 'atomic', nbnd = 68,. / &ELECTRONS conv_thr=1d-06, mixing_beta=0.7d0, startingwfc = 'atomic+random', startingpot = 'atomic', efield_cart(1)=0, efield_cart(2)=0.d0, efield_cart(3)=0.001 / &IONS ion_dynamics = 'bfgs', / &CELL cell_dynamics = 'bfgs', cell_dofree = 'xy', / ATOMIC_SPECIES B 10.811000d0 B.UPF Si 28.085500d0 Si.UPF ATOMIC_POSITIONS {crystal} Si 0.249130900 0.997564772 0.530259941 Si 0.744472714 0.997290705 0.535225992 Si 0.335340913 0.744735785 0.554003233 Si 0.822716895 0.739110265 0.555173073 Si 0.078355294 0.497466994 0.559451259 B 0.577239215 0.497080413 0.544135610 Si 0.335198148 0.250366228 0.553985732 Si 0.822752526 0.255409147 0.555103131 Si 0.078386103 0.997442920 0.559268939 Si 0.575694501 0.997030506 0.549729090 Si 0.246308015 0.497581073 0.531427825 Si 0.724329891 0.497217044 0.539854410 Si 0.505945567 0.272467377 0.540685230 Si 0.992028708 0.249005866 0.528934462 Si 0.506014786 0.722253671 0.540527376 Si 0.991948924 0.745898235 0.528953697 K_POINTS {automatic} 3 6 1 0 0 0 -- Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Web page: https://www.researchgate.net/profile/A_Chibisov https://www.linkedin.com/in/andrey-chibisov-98625355/ _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users