[Pw_forum] saw like potential

vinoth r vinothrece at gmail.com
Fri Mar 25 12:47:40 CET 2011


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
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 &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 




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