[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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