[QE-users] External Pressure, How to see the change in lattice parameters, How to apply External magnetic field, Apply external Electric Field

[Mostafa Marzouk]

Dear All, I hope if u all have good time,

I am an Experimentalis, So please forgive me being a somehow new user of QE,

I have Four question indeed, 1) How can i apply certain pressure on the
sample (what should i write in the input file to apply such pressure)

2) In usual cases i fix the value of lattice parameters, BUT IF i want to
change th epressure and see what are the effects of it on the lattice
parameters, what should i add to make it affected by the applied pressure?

3) If i want to apply an external magnetic field on my sample , what should
i write in the input file?

4) How can i apply external Electric field on the lattic eto see its
effects on my sample, (Please i will be so pleased if u write down what
lines should i add to the input file to do that, BECAUSE I tried the given
example in Qe examples but i failed to do it myself, sometimes said in the
output that electric field is not allowed with smearing, i make it fixed
occupations, and then it tells me that smearing is needed, i do smearing
and then i found another error which says total charge problem .......)

Here is my ususla used scf input: (Please if u will answer me try to tell
me what should i do to update my old scf input in order to make it do the
three jobs mentioned abobe)

But the job of  Pressure will be alone alone

Magnetic field  job alone

Electric field job alone

Here is below i put the usual old input that i used to use, What should i
add in the input to achieve each one of the three above wanted points??


  &CONTROL
 calculation = 'scf',
 restart_mode = 'from_scratch',
 prefix='C',
 pseudo_dir = './',
 outdir='t/',
 verbosity='high',
 tstress=.true.
/
&SYSTEM
 ibrav=4,
 a=5.510,
 b=5.510,
 c=11.869,
 nat=30,
 ntyp=3,
 ecutwfc=71,
 ecutrho=496
 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
 nbnd= 180
 nspin = 2
 starting_magnetization(1) = 0.5
 starting_magnetization(2) = 0.5
/
&ELECTRONS
 electron_maxstep = 500,
  mixing_beta = 0.2
    conv_thr=1.0e-8

...............

...........................................

Thank you in advance,

Mostafa Marzouk,

PhD Student in Experimental Solid-State Physics,

Teaching Assistant at, The Department of Physics,

Cairo-Egypt

Thanks in advance,

-- 
*Kind Regards;Sincerely;Mostafa *
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200701/bbbb7e73/attachment.html>