Re: [Wien] error in dstart in Wine2k_16- "undefined symbol"

[Gavin Abo]

I believe the __libm_sse2_sincos symbol is defined in the files called 
libimf.a or libimf.so.  If the Intel Fortran compiler is installed in 
the default location, then both of those files are usually in the 
/opt/intel/lib/intel64 directory on a 64 bit system. Do those two files 
exist on your system?


The compilervars.sh script usually has to be executed so that the Linux 
environment can find those files.  Did you have a source line for 
compilervars.sh in your .bashrc?  If not, refer the Intel documentation 
at the following two links:


https://software.intel.com/en-us/intel-system-studio-cplusplus-compiler-18.0-user-and-reference-guide-using-compilervars-file
https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers

Also, you can check the mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 
] for examples like:


source 
replace_this_with_the_path_to_your_ifort_installation/compilervars.sh 
intel64


source /opt/intel/bin/compilervars.sh intel64 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16702.html ]


source 
/opt/ud/intel_xe_2016/parallel_studio_xe_2016.3.067/compilers_and_libraries_2016/linux/bin/compilervars.sh 
intel64 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16590.html ]


Though, on a cluster, you may want to first talk with your administrator 
before doing that, because it may be that they have some other procedure 
to set the environment for a WIEN2k calculation like a module load [ 
https://wiki.cse.ucdavis.edu/support/hpc/software/wien2k ].


On 6/6/2018 9:07 AM, venkatesh chandragiri wrote:

Dear wien2k users,

I have successfully complied Wine2k_16 and start to run init_lapw for 
the MnSb compound. Up to kgen it was successfully done. But for dstart 
it shows error as given below.


===
 next is dstart
>   dstart -c -p    (22:46:57) running dstart in single mode
dstart: symbol lookup error: dstart: *undefined symbol: 
__libm_sse2_sincos*

0.015u 0.009s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstartpara -c 
dstart.def   failed

 n stop error n
[venky@mgt02 MnSb]$ x dstart
/share/home/venky/soft/wien2k/dstart: *symbol lookup error: 
*/share/home/venky/soft/wien2k/dstart: *undefined symbol: 
__libm_sse2_sincos*

0.002u 0.002s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstart dstart.def   failed



This problem was not seen the wien2k_13 which was installed in the 
other server previously. kindly guide me to rectify this error.


thanks

venkatesh
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Re: [Wien] ELF calculation

[Fecher, Gerhard]

The other part of the question was about the XC switch, just a note from the 
manual:

since version 16.1 "VX_ELF" is supposed to write ELF =  into case.r2v for 
plotting (post-PBE only)

and Version 13.1 is nowadays a little outdated, in case it was not just a typo.

Sorry, I just forgot to mention that in my previous reply.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Fecher, 
Gerhard [fec...@uni-mainz.de]
Gesendet: Mittwoch, 6. Juni 2018 19:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ELF calculation

Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2 
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.


BTW.: I have to reduce very often the RMTs (from the ones suggested during 
initialisation) to have reliable results from Critic2
that's also due to the discontinuity of rho at the RMT (its small but one can 
plot it), usually one notices such problems from a non vanishing Morse sum.
Just if someone asks.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña 
Cabal [vic...@fluor.quimica.uniovi.es]
Gesendet: Mittwoch, 6. Juni 2018 15:15
An: A Mailing list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation

* t...@theochem.tuwien.ac.at  [2018-06-06 14:11:22 
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo 
and sending abstracts to Sagamore-2018 ends this friday:
.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right."
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] ELF calculation

[Fecher, Gerhard]

Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2 
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus never searched for it up to todays discussion)
Seems this was a part of the question.


BTW.: I have to reduce very often the RMTs (from the ones suggested during 
initialisation) to have reliable results from Critic2
that's also due to the discontinuity of rho at the RMT (its small but one can 
plot it), usually one notices such problems from a non vanishing Morse sum.
Just if someone asks.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor Luaña 
Cabal [vic...@fluor.quimica.uniovi.es]
Gesendet: Mittwoch, 6. Juni 2018 15:15
An: A Mailing list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation

* t...@theochem.tuwien.ac.at  [2018-06-06 14:11:22 
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo 
and sending abstracts to Sagamore-2018 ends this friday:
.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right."
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
___
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[Wien] error in dstart in Wine2k_16- "undefined symbol"

[venkatesh chandragiri]

Dear wien2k users,

I have successfully complied Wine2k_16 and start to run init_lapw for the
MnSb compound. Up to kgen it was successfully done. But for dstart it shows
error as given below.

===
 next is dstart
>   dstart -c -p(22:46:57) running dstart in single mode
dstart: symbol lookup error: dstart: *undefined symbol: __libm_sse2_sincos*
0.015u 0.009s 0:00.06 16.6% 0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstartpara -c dstart.def
failed
 n stop error n
[venky@mgt02 MnSb]$ x dstart
/share/home/venky/soft/wien2k/dstart: *symbol lookup error:
*/share/home/venky/soft/wien2k/dstart:
*undefined symbol: __libm_sse2_sincos*
0.002u 0.002s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /share/home/venky/soft/wien2k/dstart dstart.def   failed



This problem was not seen the wien2k_13 which was installed in the other
server previously. kindly guide me to rectify this error.

thanks

venkatesh
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Re: [Wien] ELF calculation

[Bon, Marta]

Thank you very much to all of you for the suggestions!

Best Regards

Marta

> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Wednesday, June 06, 2018 3:15 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
> 
> * t...@theochem.tuwien.ac.at  [2018-06-06
> 14:11:22 +0200]:
> > It seems that ELF was not yet implemented in WIEN2k 13.1.
> > As suggested by Victor, critic2 is probably a better choice.
> > In addition, the plotting of the ELF function (calculated in
> > lapw0) shows really huge discontinuities at the atomic spheres
> > boundaries.
> 
> Prof Tran is absolutelly right,
> 
> What happens at the boundaries of the atomic spheres has always been
> a big issue for QTAIM studies with the wien code. The critic program
> has needed including techniques to deal with the problem as better as
> possible. Finnally, a technique by Yu and Trinkle was a big improvement
> in critic2.  The details are in the critic1 and critic2 documentation,
> plenty of examples and references.
> 
> On a topic related to chemical bonding remember we will
> have a meeting in Oviedo 
> and sending abstracts to Sagamore-2018 ends this friday:
> .
> 
> Best regards,
>  Víctor Luaña
> --
> .  ."Never let your sense of morals prevent you from
>/ `' \   doing what is right."
>   /(o)(o)\  -- Salvor Hardin, "Foundation"
>  /`. \/ .'\
> /   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
> |  \'`'`/  | term you like"
> |  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
>  \/`'`'`'\/   shortly before dying)
> ==(((==)))===+ A person is slave of
> his words
> ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
> ! e-mail:! a comitee equals the CI of its
> ! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
> ++ of members
>  GroupPage: 
>  Articles:  
>  git-hub:   
>  ORCID: -0003-4585-4627; RID: H-2045-2015
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-
> archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] ELF calculation

[Víctor Luaña Cabal]

* t...@theochem.tuwien.ac.at  [2018-06-06 14:11:22 
+0200]:
> It seems that ELF was not yet implemented in WIEN2k 13.1.
> As suggested by Victor, critic2 is probably a better choice.
> In addition, the plotting of the ELF function (calculated in
> lapw0) shows really huge discontinuities at the atomic spheres
> boundaries.

Prof Tran is absolutelly right,

What happens at the boundaries of the atomic spheres has always been
a big issue for QTAIM studies with the wien code. The critic program
has needed including techniques to deal with the problem as better as
possible. Finnally, a technique by Yu and Trinkle was a big improvement
in critic2.  The details are in the critic1 and critic2 documentation,
plenty of examples and references.

On a topic related to chemical bonding remember we will
have a meeting in Oviedo 
and sending abstracts to Sagamore-2018 ends this friday:
.

Best regards,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
___
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Re: [Wien] ELF calculation

[tran]

It seems that ELF was not yet implemented in WIEN2k 13.1.
As suggested by Victor, critic2 is probably a better choice.
In addition, the plotting of the ELF function (calculated in
lapw0) shows really huge discontinuities at the atomic spheres
boundaries.


On Wednesday 2018-06-06 11:58, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:58:40
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] ELF calculation

13.1


-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
Of t...@theochem.tuwien.ac.at
Sent: Wednesday, June 06, 2018 11:56 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation

Which version of WIEN2k are you using?

On Wednesday 2018-06-06 11:52, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:52:43
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] ELF calculation

Thank you very much for the fast answer.

Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding

case.in0 file to prepare?

It' s not clear to me which option I should select for the indxc.

Thank you again

Marta


-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On

Behalf

Of t...@theochem.tuwien.ac.at
Sent: Wednesday, June 06, 2018 11:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation

Hi,

No it is not possible. The calculation of ELF (in lapw0) should in
principle be done only after a PBE calculation. If another functional
(e.g., PBE+U) is used, then ELF will be incorrectly calculated (but
it is difficult to say how wrong it will be).

FT

On Wednesday 2018-06-06 11:12, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users

To: "wien@zeus.theochem.tuwien.ac.at"



Subject: [Wien] ELF calculation


Dear Wien2k users and developers,



I would like to calculate the electron localization function (ELF),
after having performed a PBE+U calculation with Wien2k.

Is it possible (with lapw0)?

If yes, can someone show me the case.in0 file for that?





Thank you very much





Marta




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Re: [Wien] ELF calculation

[Víctor Luaña Cabal]

* Bon, Marta  [2018-06-06 09:12:47 +]:
> Dear Wien2k users and developers,
> 
> I would like to calculate the electron localization function (ELF), after 
> having performed a PBE+U calculation with Wien2k.
> Is it possible (with lapw0)?
> If yes, can someone show me the case.in0 file for that?
> 

Marta,

Check the critic2 code. It can read wien2k data and performing QTAIM
related analysis of the electron density, the elf function and more.
The code is freely available. My signature provides you related
information. Current critc2 maintainer is Alberto Otero-le-la-Roza.

Cheers,
 Víctor Luaña
--
.  ."Never let your sense of morals prevent you from
   / `' \   doing what is right." 
  /(o)(o)\  -- Salvor Hardin, "Foundation"
 /`. \/ .'\  
/   '`'`   \ "Freedom!, freedom!, freedom! After that put whatever
|  \'`'`/  | term you like"
|  |'`'`|  |  --Largo Caballero (socialist, spanish president in the exile,
 \/`'`'`'\/   shortly before dying)
==(((==)))===+ A person is slave of his words
! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! The collective intelligence of
! e-mail:! a comitee equals the CI of its
! phone: +34-984080927fax: +34-985103125 ! worst divided by the number
++ of members
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] ELF calculation

[Bon, Marta]

13.1

> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of t...@theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:56 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
> 
> Which version of WIEN2k are you using?
> 
> On Wednesday 2018-06-06 11:52, Bon, Marta wrote:
> 
> >Date: Wed, 6 Jun 2018 11:52:43
> >From: "Bon, Marta" 
> >Reply-To: A Mailing list for WIEN2k users
> >
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] ELF calculation
> >
> > Thank you very much for the fast answer.
> >
> > Just for my curiosity (and for my future projects):
> > If I want to plot the ELF after a PBE calculation, what is the corresponding
> case.in0 file to prepare?
> > It' s not clear to me which option I should select for the indxc.
> >
> > Thank you again
> >
> > Marta
> >
> >> -Original Message-
> >> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On
> Behalf
> >> Of t...@theochem.tuwien.ac.at
> >> Sent: Wednesday, June 06, 2018 11:41 AM
> >> To: A Mailing list for WIEN2k users
> >> Subject: Re: [Wien] ELF calculation
> >>
> >> Hi,
> >>
> >> No it is not possible. The calculation of ELF (in lapw0) should in
> >> principle be done only after a PBE calculation. If another functional
> >> (e.g., PBE+U) is used, then ELF will be incorrectly calculated (but
> >> it is difficult to say how wrong it will be).
> >>
> >> FT
> >>
> >> On Wednesday 2018-06-06 11:12, Bon, Marta wrote:
> >>
> >>> Date: Wed, 6 Jun 2018 11:12:47
> >>> From: "Bon, Marta" 
> >>> Reply-To: A Mailing list for WIEN2k users
> >>> 
> >>> To: "wien@zeus.theochem.tuwien.ac.at"
> >> 
> >>> Subject: [Wien] ELF calculation
> >>>
> >>>
> >>> Dear Wien2k users and developers,
> >>>
> >>>
> >>>
> >>> I would like to calculate the electron localization function (ELF),
> >>> after having performed a PBE+U calculation with Wien2k.
> >>>
> >>> Is it possible (with lapw0)?
> >>>
> >>> If yes, can someone show me the case.in0 file for that?
> >>>
> >>>
> >>>
> >>>
> >>>
> >>> Thank you very much
> >>>
> >>>
> >>>
> >>>
> >>>
> >>> Marta
> >>>
> >>>
> >>>
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-
> archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
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Re: [Wien] ELF calculation

[tran]

Which version of WIEN2k are you using?

On Wednesday 2018-06-06 11:52, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:52:43
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] ELF calculation

Thank you very much for the fast answer.

Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding 
case.in0 file to prepare?
It' s not clear to me which option I should select for the indxc.

Thank you again

Marta


-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
Of t...@theochem.tuwien.ac.at
Sent: Wednesday, June 06, 2018 11:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation

Hi,

No it is not possible. The calculation of ELF (in lapw0) should in principle be
done only after a PBE calculation. If another functional (e.g., PBE+U) is used,
then ELF will be incorrectly calculated (but it is difficult to say how wrong it
will be).

FT

On Wednesday 2018-06-06 11:12, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users

To: "wien@zeus.theochem.tuwien.ac.at"



Subject: [Wien] ELF calculation


Dear Wien2k users and developers,



I would like to calculate the electron localization function (ELF),
after having performed a PBE+U calculation with Wien2k.

Is it possible (with lapw0)?

If yes, can someone show me the case.in0 file for that?





Thank you very much





Marta




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Re: [Wien] ELF calculation

[Bon, Marta]

Thank you very much for the fast answer.

Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding 
case.in0 file to prepare? 
It' s not clear to me which option I should select for the indxc.

Thank you again

Marta

> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of t...@theochem.tuwien.ac.at
> Sent: Wednesday, June 06, 2018 11:41 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ELF calculation
> 
> Hi,
> 
> No it is not possible. The calculation of ELF (in lapw0) should in principle 
> be
> done only after a PBE calculation. If another functional (e.g., PBE+U) is 
> used,
> then ELF will be incorrectly calculated (but it is difficult to say how wrong 
> it
> will be).
> 
> FT
> 
> On Wednesday 2018-06-06 11:12, Bon, Marta wrote:
> 
> >Date: Wed, 6 Jun 2018 11:12:47
> >From: "Bon, Marta" 
> >Reply-To: A Mailing list for WIEN2k users
> >
> >To: "wien@zeus.theochem.tuwien.ac.at"
> 
> >Subject: [Wien] ELF calculation
> >
> >
> >Dear Wien2k users and developers,
> >
> >
> >
> >I would like to calculate the electron localization function (ELF),
> >after having performed a PBE+U calculation with Wien2k.
> >
> >Is it possible (with lapw0)?
> >
> >If yes, can someone show me the case.in0 file for that?
> >
> >
> >
> >
> >
> >Thank you very much
> >
> >
> >
> >
> >
> >Marta
> >
> >
> >
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Re: [Wien] ELF calculation

[tran]

Hi,

No it is not possible. The calculation of ELF (in lapw0) should in
principle be done only after a PBE calculation. If another functional
(e.g., PBE+U) is used, then ELF will be incorrectly calculated
(but it is difficult to say how wrong it will be).

FT

On Wednesday 2018-06-06 11:12, Bon, Marta wrote:


Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta" 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] ELF calculation


Dear Wien2k users and developers,

 

I would like to calculate the electron localization function (ELF), after
having performed a PBE+U calculation with Wien2k.

Is it possible (with lapw0)?

If yes, can someone show me the case.in0 file for that?

 

 

Thank you very much

 

 

Marta


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[Wien] ELF calculation

[Bon, Marta]

Dear Wien2k users and developers,

I would like to calculate the electron localization function (ELF), after 
having performed a PBE+U calculation with Wien2k.
Is it possible (with lapw0)?
If yes, can someone show me the case.in0 file for that?


Thank you very much


Marta
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