Re: [Wien] DMFT

2023-04-17 Thread Gavin Abo 
Since the webpage at [1] shows Python (version 2) as a required package 
for DFT+ embedded DMFT (eDMFT), have you tried using that instead of 
Python3?



Most recent Linux distributions probably still have a Python2 package.


Take Ubuntu jammy 22.04 LTS as an example.  It has a Python2 package 
[2].  It can be installed according to [3] using:



sudo apt install python2


At [1] it has:


python setup.py


In old Linux distributions that would run Python2, but in new 
distribution might run Python3.



To tell it use Python2 in Ubuntu 22.04 LTS, reference [4] shows that 
command could be changed to:



python2 setup.py


Another approach might be to instead install conda [5] and setup conda 
environment [6] that only has Python2 installed which would likely allow 
the original "python setup.py" command to be used.



[1] http://hauleweb.rutgers.edu/tutorials/Installation.html

[2] https://packages.ubuntu.com/jammy/python2

[3] 
https://linuxconfig.org/install-python-2-on-ubuntu-22-04-jammy-jellyfish-linux


[4] 
https://www.fosslinux.com/39384/switching-between-python-2-and-3-versions-on-ubuntu-20-04.htm


[5] 
https://docs.conda.io/projects/conda/en/latest/user-guide/install/linux.html


[6] 
https://docs.conda.io/projects/conda/en/latest/user-guide/getting-started.html#managing-environments



Kind Regards,

Gavin

WIEN2k user


On 4/17/2023 12:16 PM, delamora via Wien wrote:
I tried the DFT+eDMFT but it seems that it is no longer compatible 
with Python3

This is what Kristjan Haule commented;
Unfortunately DFT+eDMFT is not yet available with Python3.
   Kristjan

So, are other options apart from TRIQS ?

Saludos

Pablo

Hi,

you can use either TRIQS as suggested before or DFT+eDMFT:
http://hauleweb.rutgers.edu/tutorials/Overview.html
For me, the DFT+eDMFT was easier to install, but it may depend on the
software you already have on the machine.

Best regards,
Sylwia



W dniu 09.07.2021 05:24, delamora napisał(a):
> Dear WIEN community;
>  I want to do a DMFT calculation.
>  My quetion is which package is good to be used with WIEN2k
>  That is, it is easy to install and easy to run.
>  I say this because I had a lot of trouble to install one package in
> the past.
>
>  Thanks
>
>  Pablo___
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Re: [Wien] DMFT

2023-04-17 Thread delamora via Wien 
I tried the DFT+eDMFT but it seems that it is no longer compatible with Python3
This is what Kristjan Haule commented;
Unfortunately DFT+eDMFT is not yet available with Python3.
   Kristjan

So, are other options apart from TRIQS ?

Saludos

Pablo

Hi,

you can use either TRIQS as suggested before or DFT+eDMFT:
http://hauleweb.rutgers.edu/tutorials/Overview.html
For me, the DFT+eDMFT was easier to install, but it may depend on the
software you already have on the machine.

Best regards,
Sylwia



W dniu 09.07.2021 05:24, delamora napisał(a):
> Dear WIEN community;
>  I want to do a DMFT calculation.
>  My quetion is which package is good to be used with WIEN2k
>  That is, it is easy to install and easy to run.
>  I say this because I had a lot of trouble to install one package in
> the past.
>
>  Thanks
>
>  Pablo
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Re: [Wien] DMFT

2021-07-09 Thread gutowska 

Hi,

you can use either TRIQS as suggested before or DFT+eDMFT: 
http://hauleweb.rutgers.edu/tutorials/Overview.html
For me, the DFT+eDMFT was easier to install, but it may depend on the 
software you already have on the machine.


Best regards,
Sylwia



W dniu 09.07.2021 05:24, delamora napisał(a):

Dear WIEN community;
 I want to do a DMFT calculation.
 My quetion is which package is good to be used with WIEN2k
 That is, it is easy to install and easy to run.
 I say this because I had a lot of trouble to install one package in
the past.

 Thanks

 Pablo
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Re: [Wien] DMFT

2021-07-08 Thread mourad boujnah 
You can try TRIQS as DMFT interface for wien2k.
This is the link for more information:
https://triqs.github.io/dft_tools/2.1.x/guide/conv_wien2k.html

Good luck.

El jue., 8 de julio de 2021 10:29 p. m., delamora 
escribió:

> [image: Boxbe]  This message is eligible
> for Automatic Cleanup! (delam...@unam.mx) Add cleanup rule
> 
> | More info
> 
> Dear WIEN community;
> I want to do a DMFT calculation.
> My quetion is which package is good to be used with WIEN2k
> That is, it is easy to install and easy to run.
> I say this because I had a lot of trouble to install one package in the
> past.
>
> Thanks
>
> Pablo
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Re: [Wien] DMFT

2014-10-14 Thread delamora 
Yes, in these lectures you mention DMFT just after mentioning wannier90
Also, in the history of wannier90 there is a mention of DMFT

Thank you for your reply

By the way, it seems that the 
w2dynamics
seems to be a package that is still in construction.

De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Elias Assmann 
elias.assm...@gmail.com
Enviado: martes, 14 de octubre de 2014 07:56 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DMFT

On 10/13/2014 02:46 PM, delamora wrote:
 I was confused because, in the
  Introduction to optical properties with WIEN2k in the independent 
 particle approximation
  (E. Assmann))

I guess you are referring to the “correlated electrons” slides from the
WIEN2013 workshop, available here
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/,
correct?

 In the
  wien2wannier Features

 you put the lines
 � includes self-energy
  Sum(ω) (DMFT)

Looking at those slides again, it is maybe not as clear as it should be,
but the bullet points “adaptive k-integration” and “includes
self-energy” are meant as sub-points to “woptic” (there is no additional
indentation, but you can see that they are typeset slightly smaller),
which is built on top of wien2wannier.  It takes a self energy (which
might come from DMFT) as input.


Elias


PS: that is a capital letter Sigma for the self-energy [Σ(ω) in DMFT],
not a sum sign!

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Re: [Wien] DMFT

2014-10-13 Thread Elias Assmann 

Hi Pablo,

On 10/13/2014 03:55 AM, delamora wrote:

 I want to include the DMFT into the calculations and apparently 
wannier90 does this type of calculations, but I cannot see how to do them. The 
wannier90 user-guide does not even mention DMFT.
 Is there a guide for these type of calculations?


Wannier90 does not do DMFT; to use the MLWFs from Wannier90 as a basis 
for DMFT is one of the many applications you might use MLWFs for.


In the interest of completeness, I will just mention two DMFT 
implementations that are often used with Wien2k:


TRIQS, and its Wien2k interface Wien2TRIQS
http://ipht.cea.fr/triqs/1.1/applications/dft_tools/index.html; and

w2dynamics,
http://www.physik.uni-wuerzburg.de/en/institute_einrichtungen/department_of_theoretical_physics_and_astrophysics/theoretische_physik_i/tp_i/mitarbeiter/prof_dr_giorgio_sangiovanni/

Elias

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Re: [Wien] DMFT

2014-10-13 Thread delamora 
Dear Elias,

Thank you for your prompt reply,
I was confused because, in the 
Introduction to optical properties with WIEN2k in the independent 
particle approximation 
(E. Assmann)) 
 
In the
wien2wannier Features

you put the lines
ˆ includes self-energy
Sum(ω) (DMFT)

I knew that TRIQS had DMFT, but it is not as easy to install.

Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Elias Assmann 
elias.assm...@gmail.com
Enviado: lunes, 13 de octubre de 2014 03:23 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DMFT

Hi Pablo,

On 10/13/2014 03:55 AM, delamora wrote:
  I want to include the DMFT into the calculations and apparently 
 wannier90 does this type of calculations, but I cannot see how to do them. 
 The wannier90 user-guide does not even mention DMFT.
  Is there a guide for these type of calculations?

Wannier90 does not do DMFT; to use the MLWFs from Wannier90 as a basis
for DMFT is one of the many applications you might use MLWFs for.

In the interest of completeness, I will just mention two DMFT
implementations that are often used with Wien2k:

TRIQS, and its Wien2k interface Wien2TRIQS
http://ipht.cea.fr/triqs/1.1/applications/dft_tools/index.html; and

w2dynamics,
http://www.physik.uni-wuerzburg.de/en/institute_einrichtungen/department_of_theoretical_physics_and_astrophysics/theoretische_physik_i/tp_i/mitarbeiter/prof_dr_giorgio_sangiovanni/

Elias

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Re: [Wien] DMFT

2014-10-13 Thread Roberto Iglesias 


delamora delam...@unam.mx wrote:

Dear Elias,

Thank you for your prompt reply,
I was confused because, in the 
Introduction to optical properties with WIEN2k in the independent 
 particle approximation 
(E. Assmann)) 
 
In the
wien2wannier Features

you put the lines
� includes self-energy
Sum(�) (DMFT)

I knew that TRIQS had DMFT, but it is not as easy to install.

Pablo

De: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Elias Assmann 
elias.assm...@gmail.com
Enviado: lunes, 13 de octubre de 2014 03:23 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] DMFT

Hi Pablo,

On 10/13/2014 03:55 AM, delamora wrote:
  I want to include the DMFT into the calculations and apparently 
 wannier90 does this type of calculations, but I cannot see how to do them. 
 The wannier90 user-guide does not even mention DMFT.
  Is there a guide for these type of calculations?

Wannier90 does not do DMFT; to use the MLWFs from Wannier90 as a basis
for DMFT is one of the many applications you might use MLWFs for.

In the interest of completeness, I will just mention two DMFT
implementations that are often used with Wien2k:

TRIQS, and its Wien2k interface Wien2TRIQS
http://ipht.cea.fr/triqs/1.1/applications/dft_tools/index.html; and

w2dynamics,
http://www.physik.uni-wuerzburg.de/en/institute_einrichtungen/department_of_theoretical_physics_and_astrophysics/theoretische_physik_i/tp_i/mitarbeiter/prof_dr_giorgio_sangiovanni/

Elias

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