Dear Reza,
the integrated density is computed in many places giving the right
result.
check your code with some of these places. for instance when Hartree
potential is computed in PW/src/v_of_rho.f90
stefano
On 26/05/2016 21:56, reza vatan wrote:
Dear Paolo and Stefano,
Thank you so much for your reply.
Both ways give me the same values but still incorrect value which is 8
electron per unit cell however I have only 2 electron per unit cell.
Is it possible that QE is giving me charge density in a unit different
than e/bhor^3 unit?
Paolo! I only have one hydrogen molecule per unit cell. Following is
my input file:
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
&control
prefix='h2-scf',
pseudo_dir='./'
outdir = './',
wf_collect=.true.,
verbosity ='high',
/
&system
ibrav = 6, celldm(1) =20.37, celldm(3) =1.0, nat =2, ntyp=1,
ecutwfc = 12.0,
ecutrho = 100,
nbnd=10,
degauss = 0.05D0,
occupations = "fixed",
smearing = "methfessel-paxton",
force_symmorphic= .true.
/
&electrons
/
ATOMIC_SPECIES
H 1.01 Si.blyp-hgh.UPF
ATOMIC_POSITIONS (angstrom)
H 0.099985299 0.099985299 0.077144425
H 0.100014701 0.100014701 0.862855575
K_POINTS {automatic}
4 4 4 0 0 0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Best,
Reza
On Wed, May 25, 2016 at 10:40 PM, Stefano de Gironcoli
<[email protected] <mailto:[email protected]>> wrote:
Dear Reza Vatan,
In order to canculate the total charge you should sum the
density on all point and multiply the result by the volume
element. That is multiply by 20.37^3 and divide by 45^3 or 72^3
depending on the grid used.
Which gives 8 in both cases
Di you place 4 molecules in the unit cell ?
stefano
(sent from my phone)
> On 26 May 2016, at 01:44, reza vatan <[email protected]
<mailto:[email protected]>> wrote:
>
> Dear all,
>
> I have one hydrogen molecule in a unit cell repeating in 3D
space in such a way non of the hydrogen molecules can't see each
other. I'm trying to calculate the "electron (pseudo-)charge
density" in the entire unit cell using pp.x. The problem is that
when I add the charge density of all meshes to get the total
charge density of the entire unit cell I get different values
depends on the used grid. For instance, when I use 45x45x45 grid I
get 86.25 for charge density, but when I use 72x72x72 I get 353.26.
>
> However, since my unit cell size is 20.37x20.37x20.37 bhor^3 and
I have 2 electrons in the unit cell, I think I should get
2/(20.37x20.37x20.37)=0.000236623. Does any one know why I'm not
getting this number?
>
> Thanks in advances,
>
> Best,
> Reza Vatan,
> Electrical Engineering Department,
> Arizona State University.
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