Dear All, I want to apply E field to the slab.
I have correctly obtained the band structure without E field same as they did (page - 3) http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.085423 . But The problem occur when I apply E field. For example, They obtained the band structure with nearly 0.5 eV band gap under 5.4 V/nm( eamp = 0.0105, I guess)(page-8). But I got the results in both band structure and band gap, differently. I think I made a mistake. what is the mistate I did? Actually, I really dont know how to apply e field correctly. Input parameter are given below. Thanks for advice *** &control calculation='scf' restart_mode='from_scratch', prefix='As', tstress = .true. tprnfor = .true. pseudo_dir ='/home/hakan/tubitak/espresso-5.2.0/pseudo/', outdir='/home/hakan/tubitak/As/efield/out/', ! etot_conv_thr = 1.0E-4, ! forc_conv_thr = 1.0D-3, wf_collect=.true., ! verbosity='high', tefield=.true., / &system nbnd=10, ibrav=0,celldm(1)=1.8897, nat= 2, ntyp=1, ecutwfc =30.0, ecutrho=120, emaxpos=0.50, eopreg=0.10, edir = 3, eamp = 0.0105, / &electrons conv_thr = 1.0d-10, mixing_beta = 0.3, electron_maxstep=1000, mixing_mode='local-TF', / !&ions !ion_dynamics='bfgs' !/ !&cell !cell_dofree='2Dxy' !/ CELL_PARAMETERS 3.598204297 0.000000000 0.000000000 1.799099198 3.116138270 0.000000000 0.000000000 0.000000000 18.0000 ATOMIC_SPECIES As 74.921595 As.pbe-n-van.UPF ATOMIC_POSITIONS {crystal} As 0.333333326 0.333333330 0.558616161 As 0.666666674 0.666666670 0.481383839 K_POINTS {automatic} 31 31 1 0 0 0 -- Bahadır SALMANKURT PhD student Sakarya University, TURKEY
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