Dear friends, i had one query.
i need to apply 1.4V saw like potential. for eamp description given as Amplitude of the electric field in ***hartree***a.u; 1 a.u=51.4220632*10^10 v/m; i need to apply 1.4 voltage means how to convert in to ***hartree***a.u; i applied eamp = 2.72256676e-12 ,for 1.4 voltage.*i used all my units in a.u *; with this i attached my input file also. Thanks in advance -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110325/672ac84f/attachment.htm -------------- next part -------------- &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/home/vino/work/' , wfcdir = '/home/vino/work/' , pseudo_dir = '/home/vino/espresso-4.2.1/pseudo/' , verbosity = 'high' , tefield = .true. , / &SYSTEM ibrav = 4, celldm(1) = 2.456, celldm(3) = 16, nat = 4, ntyp = 2, ecutwfc = 400 , edir = 3 , emaxpos = 0.5D , eopreg = 0.1D , eamp = 2.72256676e-12 , / &ELECTRONS diagonalization = 'david' , / &IONS / ATOMIC_SPECIES N 14.00000 N.pz-rrkjus.UPF B 10.00000 B.pz-vbc.UPF ATOMIC_POSITIONS angstrom N 0.000000000 0.000000000 4.560000000 B 1.230600000 0.710501000 4.560000000 B 0.000000000 0.000000000 8.000000000 N 1.230600000 0.710501000 8.000000000 K_POINTS automatic 36 36 1 0 0 0
