[Pw_forum] Band Structure plot

[Priyanka Goud]

That opens through a Postscript viewer. Download the Postscript viewer
software ,install it and visualize "XX.ps" file through it.


Regards,
Priyanka.
**
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[Pw_forum] Hybrid XC with USP

[priyanka goud]

Dear Gabriele,

  Thank you for your favorable reply , at the same
time can you please suggest me what to be mentioned
in input file to overcome the output error "HYBRID XC not implemented for
USPP or PAW".. and to run it successfully.
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[Pw_forum] Hybrid XC with USP

[priyanka goud]

Dear PWSCF users,

 I have came across an error while using
hybrid XC functional as  Input_dft = "PBE0" using ultrasoft psedopotentials
of PBE for C,H,N,S atoms.
Job terminated with an error  "HYBRID XC not implemented for USPP or PAW".

For the same I could able to  run my job with hybrid XC functional
Input_dft = "B3LYP" using norm conservative pseudopotentials.

Can any one please say me can't we implement hybrid XC functional for
ultrsoft pseudo potentials.




-- 
*With Regards*,

B.Priyanka,
Research Scholar,
Computational Chemistry,
IICT,Habsiguda,
India.
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[Pw_forum] selection of k-path

[priyanka goud]

Dear PWSCF users,


Iam trying to calculate the band
structure of a crystal. So for the selection of k-path points Iam
using XCRYSDEN software.

According to the CIF file of the crystal ,symmetry_space_group is : Pc
symmetry type is : Monoclinic

The same I gave as input for the crystal and visualized thriugh
XCRYSDEN for k-path.

It is showing that

The Guessed Bravice Lattice not supported .

But Pc symmetry group is presnt in Bilbao Crystallographic Server
(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list)

Now which points can i take for the crystal and what labelling I can give.

Here Iam attaching some data of CIF file and the pwscf input .

Please provide me some solutions for this.
Thanks in advance.

Priyanka,
Ph.D Student,
IICT,
INDIA.
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[Pw_forum] Need Pseudo potentials

[priyanka goud]

Dear PWSCF users,

I need pseudo potentials for Rb(
Rubidium)  metal.
I have gone through this website
(http://www.quantum-espresso.org/pseudo.php) for the same.
 But there are some elements(eg:Rb,Fr etc) for which pseudo potentials
has not been defined.

Is there any way to retrieve pseudo potentials for such elements(My
case is Rubidium-Rb).

Thanks in Advance.

[Pw_forum] (no subject)

[priyanka goud]

Thanku Mr.Gabriele

Actually I was trying to generate K-point path.

The earlier reply of yours for my question
"I would like to generate the list of k-points by using utility program
X.KPATH in PWTOOLS"
is

"I always use "xcrysden" to generate high symmetry k-point and then
use this "bk.exe" (I have upload file)to generate all k-point which is
along high symmetry.I never use pwtool,butI guess it may be the
"kpoint.x".

So I installed xcrysden in Linux version but cannot in windows version
(for which Cygwin environment is needed).
There I was doubt whether I can generate the k-point path in Linux
version of xcrysden  or not.

[Pw_forum] generating kpath using xcrysden

[priyanka goud]

Hello Gabriele Sclauzero,

  I tried to generate high
symmetry k-point through xcrysden -(Linux version) as you were
suggesting for my earlier query. But I couldn't succeed in that.
Can you say me the  xcrysden (software)  which you are using it up is
a  linux version or  windows version.


Priyanka
Ph.D student
IICT
India.

[Pw_forum] Problem in Finding x.kpath file in pwtools

[priyanka goud]

Hello,

   Iam Priyanka, recently started using pwscf
version(QuantumEspesso-4.0.1)
I would like to generate the list of k-points by using utility program
X.KPATH in PWTOOLS.
(Mentioned in 
http://www.tcd.ie/Physics/People/Claude.Ederer/teaching/PG5009/exercise3.pdf)

   But I couldn't find any of such file in pwtools.Can you
please suggest where can I find that
file or the process to generate list of K-points of high symmetry lines.


Regards,
Priyanka