[Pw_forum] How to apply e field for slab?

[Bahadır salmankurt]

also * tefield = .true.* in control.


Best wishes
Bahadir



2015-07-23 17:37 GMT+03:00 Bahadır salmankurt <bsalmankurt at gmail.com>:

> Dear all,
>
> I want to apply e-field this structure. grap + mol.  graphene stands at
> 0.48  and molecule stands at 0.70 at z direction. in this case, what must
>  the values of emaxpos and eopreg be? or Is it correct way to apply e
> field? I have read the input file descriptions but it didnt give me a clear
> explanation.
>
>
> &control
>     calculation='relax'
>     restart_mode='from_scratch',
>     prefix='g_a',
>     tstress = .true.
>     tprnfor = .true.
>     pseudo_dir ='****************,
>     outdir='*********************,
>            etot_conv_thr = 1.0E-4,
>            forc_conv_thr = 1.0D-3,
>      nstep = 1000 ,
>      dt = 150,
>      wf_collect=.true.,
>      verbosity='high',
>  /
>  &system
>     ibrav=0,celldm(1)=1.8897,
>     nat= 65, ntyp=3,
>     ecutwfc =35.0,
>     ecutrho=380,
>     occupations='smearing',
>     smearing='mp',
>     degauss=0.001,
>
> vdw_corr=’Grimme-D2’
>
> charge= -1.0
>
>   edir=3
>
> eamp=0.001945
>
> * emaxpos =?*
>
> * eopreg =?*
>
>     /
>  &electrons
>     conv_thr =  1.0d-10,
>     mixing_beta = 0.7,
>     electron_maxstep=1000,
>     mixing_mode='local-TF',
>  /
> &ions
> ion_dynamics='bfgs'
> /
> &cell
> /
> CELL_PARAMETERS
> 12.345814234   0.000000000   0.00000
>   -6.172907117  10.691788754   0.00000
>    0.000000000   0.00000  19.051143164
>  ATOMIC_SPECIES
> C 12.011 C.pbe-van_ak.UPF
> N 14.007  N.pbe-van_ak.UPF
> H 1.008  H.pbe-van_ak.UPF
> ATOMIC_POSITIONS {crystal}
> C        0.066760676   0.133749415   0.488303216 0 0 0
> C        0.266720611   0.133765082   0.488239472
> *
>
> *
>
> *
>
> H        0.821181349   0.579809532   0.700930844
> H        0.669410768   0.342566606   0.704718087
> K_POINTS {automatic}
> 3 3 1 1 1 1
>
>
>
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