dear Mohnish
projwfc.x performs Lowdin analysis
Giuseppe
On Tuesday 11 May 2010 07:35:00 mohnish pandey wrote:
> Dear QE users,
> I want to do Bader and Lowdin analysis for thin
> films of some materials. I was searching for some module in QE for the same
> but I did'n
On May 11, 2010, at 7:35 , mohnish pandey wrote:
> I want to do Bader and Lowdin analysis
for Lowdin, see prevous answer. For Bader, see this remark
in the user guide (new version):
Note about Bader's analysis: on
\texttt{http://theory.cm.utexas.edu/bader/} one can find a software
that perfor
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CELL 14.1600 14.1600 14.160090.00090.00090.000
C60.0.04900.2450
C6
4.6966380876 * 8.314 = 39.048
(where, Gas constant, R = 8.314 J/(mol K) ) and for Silicon N = 2, so 3N=6 modes
So, Specific heat, C_v= 38.761 / 3N = 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 ??C (~298) is found equal to
9.789 J??mol???1??K???1.
Can anybody could expl
4.6966380876 * 8.314 =3D 39.048
(where, Gas constant, R =3D 8.314 J/(mol K) ) and for Silicon N =3D 2, so 3=
N=3D6 modes
So, Specific heat, C_v=3D 38.761 / 3N =3D 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 =C2=B0C (~298) is found e=
qual to 9.789 J=C2=B7mol=E2=88=921=C2
4.6966380876 * 8.314 = 39.048
(where, Gas constant, R = 8.314 J/(mol K) ) and for Silicon N = 2, so 3N=6 modes
So, Specific heat, C_v= 38.761 / 3N = 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 ??C (~298) is found equal to
9.789 J??mol???1??K???1.
Can anybody could explain
>
>
4.6966380876 * 8.314 = 39.048
>
(where, Gas constant, R = 8.314 J/(mol K) ) and for Silicon N = 2, so 3N=6 modes
>
>
So, Specific heat, C_v= 38.761 / 3N = 6.5080 J/(mol K)
>
>
Experimentally the Specific heat, C_v of Si at 25 ??C (~298) is found equal to
9.789 J??mol???1??K???1.
>
>
Can
4.6966380876 * 8.314 =3D 39.048
(where, Gas constant, R =3D 8.314 J/(mol K) ) and for Silicon N =3D 2, so 3=
N=3D6 modes
So, Specific heat, C_v=3D 38.761 / 3N =3D 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 =C2=B0C (~298) is found e=
qual to 9.789 J=C2=B7mol=E2=88=921=C2=B
>
>
4.6966380876 * 8.314 =3D 39.048
>
(where, Gas constant, R =3D 8.314 J/(mol K) ) and for Silicon N =3D 2, so 3=
N=3D6 modes
>
>
So, Specific heat, C_v=3D 38.761 / 3N =3D 6.5080 J/(mol K)
>
>
Experimentally the Specific heat, C_v of Si at 25 =C2=B0C (~298) is found e=
qual to 9.789 J=C2=B7mo
Doing this, one gets (from calculated):
C_v(300K)=2.7491*8.314=22.856 J/mol/K, C_v(500K)=24.164 J/mol/K
By the way, you have mistaken. 3N in F_QHA.f90 refers to the total number of
phonon modes and has no commons with "mol" unit.
Bests,
Eyvaz.
P.S. In Kittel's textbook provided C_p i
4.6966380876 * 8.314 = 39.048
(where, Gas constant, R = 8.314 J/(mol K) ) and for Silicon N = 2, so 3N=6 modes
So, Specific heat, C_v= 38.761 / 3N = 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 ??C (~298) is found equal to
9.789 J??mol???1??K???1.
>
>
4.6966380876??? * 8.314 = 39.048
>
(where, Gas constant, R = 8.314 J/(mol K) ) and for Silicon N = 2, so 3N=6 modes
>
>
So, Specific heat, C_v= 38.761 / 3N = 6.5080??? J/(mol K)
>
>
Experimentally the Specific heat, C_v of Si at 25 ??C (~298) is found
9065 (R)
Doing this, one gets (from calculated):
C_v(300K)=3D2.7491*8.314=3D22.856 J/mol/K, C_v(500K)=3D24.164 J/mol/K
By the way, you have mistaken. 3N in F_QHA.f90 refers to the total number o=
f phonon modes and has no commons with "mol" unit.
Bests,
Eyvaz.
P.S. In Kittel's textbook provid
4.6966380876 * 8.314 =3D 39.048
(where, Gas constant, R =3D 8.314 J/(mol K) ) and for Silicon N =3D 2, so 3=
N=3D6 modes
So, Specific heat, C_v=3D 38.761 / 3N =3D 6.5080 J/(mol K)
Experimentally the Specific heat, C_v of Si at 25 =C2=B0C (~298) is found e=
qual to 9.789 J=C2
>
>
4.6966380876=EF=BF=BD * 8.314 =3D 39.048
>
(where, Gas constant, R =3D 8.314 J/(mol K) ) and for Silicon N =3D 2, so 3=
N=3D6 modes
>
>
So, Specific heat, C_v=3D 38.761 / 3N =3D 6.5080=EF=BF=BD J/(mol K)
>
>
Experimentally the Specific heat, C_v of S
reading namelist cell
=20
I have checked that the input is missing and that &ions precedes &cell in t=
he input. Part of the input is below..Thanks
=20
/
&system =20
ibrav=3D 0=2C celldm(1) =3D1.88972=2C nat=3D60=2C ntyp=3D 1=2C ecutwfc=
=3D 110D0 =2Coccupations=3D'smearing'=2C sm
reading namelist cell
=20
I have checked that the input is missing and that &ions precedes &cell in t=
he input. Part of the input is below..Thanks
=20
/
&system =20
ibrav=3D 0=2C celldm(1) =3D1.88972=2C nat=3D60=2C ntyp=3D 1=2C ecutwfc=
=3D 110D0 =2Coccupations=3D'smearing'=2C smeari
and your Al slab extends from z=0 to z=82 bohr. Based on this data, a
good choice of emaxpos & eopreg would be:
emaxpos=0.77
eopreg=0.05
An important thing when applying strong electric fields (which is your
case) is to check against the electron field emission (i.e. that a
fraction of electrons
> and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a
> good choice of emaxpos & eopreg would be:
>
> Sorry, I have now a slab put in the middle of the cell in the Z axis, fr=
om
z=3D32 to z=3D50 (maximum).
An important thing when applying strong electric fields (which is yo
and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a
good choice of emaxpos & eopreg would be:
Sorry, I have now a slab put in the middle of the cel=
l in the Z axis,=A0 from z=3D32 to z=3D50 (maximum).
An important thing when applying strong electric fields (which is your
c
> and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a
> good choice of emaxpos & eopreg would be:
>
> Sorry, I have now a slab put in the middle of the cell in the Z axis, fr=
om
z=3D32 to z=3D50 (maximum).
An important thing when applying strong electric fields (which is yo
and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a
good choice of emaxpos & eopreg would be:
Sorry, I have now a slab put in the middle of the cel=
l in the Z axis,=A0 from z=3D32 to z=3D50 (maximum).
An important thing when applying strong electric fields (which is your
c
K-point is included also in the 9x9x1 and 12x12x1 meshes (without
shift, at least that's what your have written in the picture and in the
input files), so this may explain why you get strange results for those
meshes without smearing.
As a result, problem should be related with K-special-point.
http://www.democritos.it/pipermail/pw_forum/2008-September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt
I understand that the third derivatives were never implemented and
that only the LDA part was calculated, for the Perdew Zunger
parameterization. Is this third deriv
http://www.democritos.it/pipermail/pw_forum/2008-September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt
I understand that the third derivatives were never implemented and
that only the LDA part was calculated, for the Perdew Zunger
parameterization. Is this third deriv
http://www.democritos.it/pipermail/pw_forum/2008-September/01012=
3.html" target=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2008-=
September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt"; t=
arget=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2010-
http://www.democritos.it/pipermail/pw_forum/2008-September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt
I understand that the third derivatives were never implemented and
that only the LDA part was calculated, for the Perdew Zunger
parameterization. Is this third deriv
http://www.democritos.it/pipermail/pw_forum/2008-September/01012=
3.html" target=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2008-=
September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt"; t=
arget=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2010-
www.democritos.it/pipermail/pw_forum/2008-September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.t=
xt" target=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2010-Febr=
uary.txtI understand that the third derivativ=
es were never implemented and
that only the LD
http://www.democritos.it/pipermail/pw_forum/2008-September/01012=
3.html" target=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2008-=
September/010123.html
http://www.democritos.it/pipermail/pw_forum/2010-February.txt"; t=
arget=3D"_blank">http://www.democritos.it/pipermail/pw_forum/2010-
running pwcond.x to calculate transmission of a perfect Al wire ...STOP 2
Error condition encountered during test: exit status = 2
Aborting
...
E-Ef(ev), T(x2 spins) =1.550 6.000
%%
from gep_x : error #38
error on zggev
%%
stopp
'Iam using xcrysden both on Linux and on Mac and that feature works for me.
I understood that one can generate k-pont path in linux version of xcrysden too.
I will see to that once again.
Thanku once again for your reply.
Priyanka
Ph.D student
IICT
India.
This module calculates the non-local correlation contribution to the energy
!! and potential. This method is based on the method of Guillermo Roman-P=
erez
!! and Jose M. Soler described in:
!!
!!G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
!! henceforth referred to as SOLE
This module calculates the non-local correlation contribution to the energy=
=A0!! and potential. This method is based on the method of Guillermo Roman=
-Perez
=A0!! and Jose M. Soler described in:
=A0!!
=A0!! =A0 =A0G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
=A0!! henceforth ref
point.
I was just confused because the scf calculation does not output a zero gap.
I mean the line "highest occupied, lowest unoccupied level" shows two
different values and I expected them to be equal.
This was just explained by Mehmet. Check it again
So, it seems I d
for the highest occupied and lowest occupied level which means a zero gap.
I played with the number a kpoints a finally got a band gap of 0.57 which
is not null.
The scf convergence looks good.
I'm not (yet) an expert in DFT calculation so may did something wrong or
misunderstood something here.
So
structure calculation of several materials using VASP
and SIESTA and obtained the band gaps in excellent agreement with
experiments. So my guess is that they are propagating
the "LDA-1/2" pseudo in the extended system as is.
Hi Layla,
Thanks a lot. I am looking forward to hear from you about the
ure calculation of several materials using VASPand SIESTA and obtained =
the band gaps in excellent agreement with experiments. So my guess is that =
they are propagating
the "LDA-1/2" pseudo in the extended system as is. Hi Lay=
la, Thanks a lot. I am looking forward to hear from you about the d=
Variable: input_dft
Type: CHARACTER
Default:read from pseudopotential files
Description:Exchange-correlation functional: eg 'PBE', 'BLYP' etc
See Modules/functionals.f90 for allowed values.
Overrides the value
the curvature trap was activated so it must be something else (and I
do not know QE well enough to start guessing, so wont). As a double
check, according to the SVN (which I just checked out), in
Module/bfgs_mod.f90 the addition starts at line 738 and is
! Now the trap itself
if ( sd
Please suggest me. Thanks in advance.
Best Regards
Sanjay D. Gupta
~Best Regards
...
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-987943
email:guptasanjay_56 at yahoo
suggest me. Thanks in advance.Best RegardsSanjay D. Gupta~Best Regards..=
.
Sanjay D. GuptaResearch FellowDepartment of Physics,Bhavnagar U=
niversity, Bhavnagar-364 022Gujarat, Mobile-987943email:guptasanja=
y_56 at yahoo.co.in
..
suggest me. Thanks in advance.Best RegardsSanjay D. Gupta~Best Regards..=
.
Sanjay D. GuptaResearch FellowDepartment of Physics,Bhavnagar U=
niversity, Bhavnagar-364 022Gujarat, Mobile-987943email:guptasanja=
y_56 at yahoo.co.in
x Phi(i1,i2, na, nb) for pairs of atoms in the super-cell with the relative=
positions given by
R =3D (i-1)*a + (j-1)*b +(k-1)*c
where i j and k are read from Al444.fc file.
However, such a supercell does not include the pair of atoms located along=
the cube axis direction i.e R =3D (a,0,0) o
\begin{equation}
\sum_{ \k,v } \epsilon_{ \k,v } =
- {\hbar^2 \over 2m} \sum_{ \k,v } \int \psi^*_{ \k,v }(\r)
\nabla ^2 \psi_{ \k,v }(\r) d\r
+ \sum_{ \k,v,\mu,\R} \int \psi^*_{ \k,v }(\r)
\hat V^\mu(\r-\d_\mu-\R) \psi_{ \k,v }(\r)
+ e^2 \int { n(\r) n(\r') \over \mid \r-\r' \mid }
web and in the Users' Guide, these values of "ecutwfc" and "ecutrho" are
greatly in excess
of what should be needed to achieve convergence.
This raises the question of how to define convergence. One Users' Forum
post said that a
convenient criterion is 1 mryd/atom. Since my slab unit cell
aces
Departamento de Qu?mica
Universidade Federal de Juiz de Fora
CEP 36036-330 Juiz de Fora - MG -Brazil
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