subject:"Re\: \[Wien\] ELF"

Re: [Wien] ELF

2022-11-30 Thread reyhaneh ebrahimi

Dear Prof. Peter Blaha

Thank you very much for your valuable answer to me.
What kind of change do you expect ? You already have ELF=1 in the
Ce-4f region.>> I expected that the ELF of Ce atoms changes before and
after using the Hubbard parameter as the density of states of these
correlated elements, i.e., as we know the locations of the valence or
conduction of 4f  DOSs of this atom with respect to the Fermi level
depends on the value of Ueff . But when I compared the ELF of CeIn3
before and after using Ueff , I did not see the effect of Ueff on the
ELF as the DOSs of this atom.
If at all, the change should be on the Ce atom. So make a detailed
plot of ELF around a Ce atom and not a plot with so many atoms in the
plane. >> Thank you for your very good suggestion. I need to calculate
the ELF of Ce atoms in the CeIn3 compound, not the individual Ce
atoms. Therefore, I calculate the ELF of CeIn3 and then cut the ELF
around Ce atom in my ELF graph manually. But unfortunately, it did not
affect my results. Would you please help me how I can calculate the
ELF only around one atom in my compound from the beginning of my
calculations? Which files do I need to change to this end?
Also adjust the scale (finer scale only around one). Maybe you can
then see some difference.>> I changed my scale but unfortunately it
did not affect my results too much, please see my results for up
states of CeIn3 in the
“https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file” with
the name "CeIn3-ECD-ELF".
Eventually, you may need to plot the difference between the 2
calculations.>> I tried to plot the difference between the 2
calculations. But we need two files, i.e., "case.output5" and
"case.rho" to plot the ELF using XCRYSDEN and "case.output5" contains
many numbers and text that are different in different calculations.
Therefore, I could not subtract only the "case.rho" from two different
calculations to calculate and plot the difference between ELF of them.
I attached my "case.output5" and "case.rho" files in “ELF” folder in
the “https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file”.
As can be seen, the "case.output5" in PBE-GGA is different from that
of PBE-GGA+U for up states. Would you please help me what I should do
to have only one "case.output5" and "case.rho" to plot the differences
between the two calculations? Which files should I change to this end?
PS: I'd calculate a difference electron density (PBE+U - PBE). A
detailed density analysis is often much more useful than ELF.>> I do
your valuable suggestion but I have the same problem with plotting the
difference between electron density as with plotting the difference in
ELF using two different methods. In other words, we also need two
files, i.e., "case.output5" and "case.rho" to plot the electron charge
density using XCRYSDEN and "case.output5" contains many numbers and
text that are different in different calculations. Therefore, I could
not subtract only the "case.rho" from two different calculations to
calculate and plot the difference between the electron charge density
of them. I attached my "case.output5" and "case.rho" files in “ECD”
folder in the “https://www.mediafire.com/file/kecblkdhzsj8orj/myfiles.zip/file”.
As can be seen, the "case.output5" in PBE-GGA is different from that
of PBE-GGA+U for up states. Would you please help me with what I
should do to have only one "case.output5" and "case.rho" to plot the
differences between the two calculations? Which files should I change
to this end?

Sincerely yours,

Reyhaneh Ebrahimi

On Wed, Nov 9, 2022 at 9:11 AM Peter Blaha  wrote:
>
> What kind of change do you expect ? You already have ELF=1 in the Ce-4f
> region.
>
> If at all, the change should be on the Ce atom. So make a detailed plot
> of ELF around a Ce atom and not a plot with so many atoms in the plane.
> Also adjust the scale (finer scale only around one). Maybe you can then
> see some difference.
> Eventually, you may need to plot the difference between the 2 calculations.
>
> PS: I'd calculate a difference electron density (PBE+U - PBE). A
> detailed density analysis is often much more useful than ELF.
>
> Am 09.11.2022 um 08:36 schrieb reyhaneh ebrahimi:
> > Dear all
> >
> > In the next step of my calculations, I would like to compare the results
> > of ELF using PBE-GGA and PBE-GGA+U (U_eff =0.404 Ryd for Ce atoms) for
> > the antiferromagnetic CeIn3. I put the details and problems of my
> > calculations in the
> > "https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file
> > ".
> >
> > Sincerely yours,
> >
> > Reyhaneh Ebrahimi
> >
> >
> > On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha  > > wrote:
> >
> > Sorry: the links should be:  SnSe, not SnGe
> >
> > http://www.wien2k.at/Depository/SnSe-f.png
> > 
> > http://www.wien2k.at/Depository/SnSe-g.jpg
> >

Re: [Wien] ELF

2022-11-09 Thread Peter Blaha

What kind of change do you expect ? You already have ELF=1 in the Ce-4f 
region.


If at all, the change should be on the Ce atom. So make a detailed plot 
of ELF around a Ce atom and not a plot with so many atoms in the plane.
Also adjust the scale (finer scale only around one). Maybe you can then 
see some difference.

Eventually, you may need to plot the difference between the 2 calculations.

PS: I'd calculate a difference electron density (PBE+U - PBE). A 
detailed density analysis is often much more useful than ELF.


Am 09.11.2022 um 08:36 schrieb reyhaneh ebrahimi:

Dear all

In the next step of my calculations, I would like to compare the results 
of ELF using PBE-GGA and PBE-GGA+U (U_eff =0.404 Ryd for Ce atoms) for 
the antiferromagnetic CeIn3. I put the details and problems of my 
calculations in the 
"https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file 
".


Sincerely yours,

Reyhaneh Ebrahimi


On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha > wrote:


Sorry: the links should be:  SnSe, not SnGe

http://www.wien2k.at/Depository/SnSe-f.png

http://www.wien2k.at/Depository/SnSe-g.jpg

http://www.wien2k.at/Depository/SnSe-t.png



Am 04.11.2022 um 15:27 schrieb Peter Blaha:
 > Your picture for SnSe is probably in a different plane as
compared to
 > the 4 pictures in the paper.
 > I produced 2 elf pictures, which resembles the planes in Fig. 6f
and 6g.
 >
 > They look as expected. In the interstital identical (see eg. the 2
 > different blue features in 6f), but inside the spheres quite
different
 > because of the pseudopotentials.
 >
 > I guess it is a general feature that inside spheres (and for heavier
 > atoms) the PP ELF is nonsense.
 >
 > You can download them at:
 >
 > http://www.wien2k.at/Depository/SnGe-f.png

 > http://www.wien2k.at/Depository/SnGe-g.jpg

 > http://www.wien2k.at/Depository/SnGe-t.png

 >
 >
 > Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:
 >> Dear Prof. Blaha
 >> I apologize. Let me make my previous Email a little more
complete. As
 >> you mentioned in your Email, for SnS the sources of differences
 >> between the results of ELF using WIEN2k code and VASP code is
due to
 >> the difference between all-electron and pseudopotentials
calculations
 >> in these two codes. However, I am still not sure that the
differences
 >> between my results for the ELF of SnSe and Jiawang and Olivier's
paper
 >> are normal or not. I would be glad if you let me know your opinion
 >> about this subject.
 >> Sincerely yours
 >> Reyhaneh Ebrahimi
 >>
 >> On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha
mailto:peter.bl...@tuwien.ac.at>
 >> >> wrote:
 >>
 >>     Good to hear that this has been resolved.
 >>
 >>     PS: I just did a SnSe calc. and compared with the VASP paper.
 >>     Similarly,
 >>     very good agreement in the interstitial, while inside the
atomic
 >> cores
 >>     there is the expected difference between all-electron and
 >>     pseudopotentials.
 >>
 >>     Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
 >>  > Dear Prof. Blaha,
 >>  >
 >>  > I think I know what's going on with ELF. Wien2k gets it
 >>     correctly, but
 >>  > Quantum Espresso has a bug which shows up in nspin=1
 >>     calculations. In
 >>  > the attached figure I compare the wien2k result with two QE
 >>  > calculations: (1) one with nspin=1 switch and (2) one
with nspin=2
 >>  > switch. In both cases I am looking at the same non-magnetic
 >> solution
 >>  > that has the same energy in the two QE calculations.
 >>  >
 >>  > Now you see that the difference between QE nspin=1 and
nspin=2 is
 >>  > dramatic whereas there should be none.
 >>  >
 >>  > The wien2k result looks very similar to the QE nspin=2
result
 >> in the
 >>  > interstitial region at 0.5,0.5,0.0, marked with a big
purple "X".
 >>     There
 >>  > are differences close to atomic nuclei but this is
expected given
 >>     that
 >>  > we are comparing an all-electron and a pseudo-potenial code.
 >>  >
 >>  > Thank you very much for helping me resolve this issue.
 >>  >
 >>  > Best,
 >>  > Kateryna
 >>  >
 >>  > On 2022-11-02 12:21, Peter

Re: [Wien] ELF

2022-11-08 Thread reyhaneh ebrahimi

Dear all

In the next step of my calculations, I would like to compare the results of
ELF using PBE-GGA and PBE-GGA+U (Ueff=0.404 Ryd for Ce atoms) for the
antiferromagnetic CeIn3. I put the details and problems of my calculations
in the "https://www.mediafire.com/file/89nbwgq2og3xgdf/ELF.pdf/file;.

Sincerely yours,

Reyhaneh Ebrahimi

On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha  wrote:

> Sorry: the links should be:  SnSe, not SnGe
>
> http://www.wien2k.at/Depository/SnSe-f.png
> http://www.wien2k.at/Depository/SnSe-g.jpg
> http://www.wien2k.at/Depository/SnSe-t.png
>
>
> Am 04.11.2022 um 15:27 schrieb Peter Blaha:
> > Your picture for SnSe is probably in a different plane as compared to
> > the 4 pictures in the paper.
> > I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.
> >
> > They look as expected. In the interstital identical (see eg. the 2
> > different blue features in 6f), but inside the spheres quite different
> > because of the pseudopotentials.
> >
> > I guess it is a general feature that inside spheres (and for heavier
> > atoms) the PP ELF is nonsense.
> >
> > You can download them at:
> >
> > http://www.wien2k.at/Depository/SnGe-f.png
> > http://www.wien2k.at/Depository/SnGe-g.jpg
> > http://www.wien2k.at/Depository/SnGe-t.png
> >
> >
> > Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:
> >> Dear Prof. Blaha
> >> I apologize. Let me make my previous Email a little more complete. As
> >> you mentioned in your Email, for SnS the sources of differences
> >> between the results of ELF using WIEN2k code and VASP code is due to
> >> the difference between all-electron and pseudopotentials calculations
> >> in these two codes. However, I am still not sure that the differences
> >> between my results for the ELF of SnSe and Jiawang and Olivier's paper
> >> are normal or not. I would be glad if you let me know your opinion
> >> about this subject.
> >> Sincerely yours
> >> Reyhaneh Ebrahimi
> >>
> >> On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha  >> > wrote:
> >>
> >> Good to hear that this has been resolved.
> >>
> >> PS: I just did a SnSe calc. and compared with the VASP paper.
> >> Similarly,
> >> very good agreement in the interstitial, while inside the atomic
> >> cores
> >> there is the expected difference between all-electron and
> >> pseudopotentials.
> >>
> >> Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
> >>  > Dear Prof. Blaha,
> >>  >
> >>  > I think I know what's going on with ELF. Wien2k gets it
> >> correctly, but
> >>  > Quantum Espresso has a bug which shows up in nspin=1
> >> calculations. In
> >>  > the attached figure I compare the wien2k result with two QE
> >>  > calculations: (1) one with nspin=1 switch and (2) one with
> nspin=2
> >>  > switch. In both cases I am looking at the same non-magnetic
> >> solution
> >>  > that has the same energy in the two QE calculations.
> >>  >
> >>  > Now you see that the difference between QE nspin=1 and nspin=2 is
> >>  > dramatic whereas there should be none.
> >>  >
> >>  > The wien2k result looks very similar to the QE nspin=2 result
> >> in the
> >>  > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
> >> There
> >>  > are differences close to atomic nuclei but this is expected given
> >> that
> >>  > we are comparing an all-electron and a pseudo-potenial code.
> >>  >
> >>  > Thank you very much for helping me resolve this issue.
> >>  >
> >>  > Best,
> >>  > Kateryna
> >>  >
> >>  > On 2022-11-02 12:21, Peter Blaha wrote:
> >>  >> [CAUTION: Non-UBC Email]
> >>  >>
> >>  >> My result looks like the attached picture. I do get 0.8 in the
> >> core
> >>  >> region of Ni, but not larger than that. It is probably similar
> >> than
> >>  >> yours.
> >>  >> I have no idea why it is different from QE, except maybe that
> >> these
> >>  >> are pseudopotential calc.
> >>  >>
> >>  >> As I said before, you should compare other compounds, and also
> >> compare
> >>  >> with literature ELF calculations.
> >>  >>
> >>  >>
> >>  >>
> >>  >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
> >>  >>> Dear Prof. Blaha,
> >>  >>>
> >>  >>> thank you for looking into this issue. I've tried the modified
> >>  >>> create_rho.f and calculated the ELF of NdNiO2 again using
> >> create_elf.
> >>  >>> I am getting a better agreement with QE, but it is not perfect
> >> as you
> >>  >>> noted it too. My calculation was well converged and I used the
> >> same
> >>  >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
> >> very
> >>  >>> well.
> >>  >>>
> >>  >>> I attach my comparison as a png file. I wonder whether you have
> >> any
> >>  >>> idea about the possible reasons for the differences in ELF that
> >>

Re: [Wien] ELF

2022-11-04 Thread fabien . tran

It is on my to-do list to reimplement ELF in VASP in a more proper way. 
In any case, it seems that ELF was buggy in a certain number of codes 
(WIEN2k, VASP, Quantum Espresso).


On 04.11.2022 22:06, Kateryna Foyevtsova wrote:

Hello,

since I see that VASP results are being discussed here, I'd like to
bring your attention to my communication with the VASP developers in
April this year:

https://www.vasp.at/forum/viewtopic.php?f=3=18484

where they admitted that "the current implementation depends strongly
on the choice of the POTCAR. You can test this by using the GW POTCAR
and will find contributions from Ni 3d electrons. We believe that with
this pseudo-potential dependent ELF is not a good measure for
electronic localisation and thus want to replace this (very old)
implementation in a future release."

which means that ELF calculated in the current version (and all
earlier versions, apparently) of VASP can have errors and should not
be used as a gold standard. I think they still have not fixed that bug
according to

https://www.vasp.at/forum/viewtopic.php?f=4=18628=22510=elf#p22510

Best,
Kateryna


On 2022-11-04 13:11, reyhaneh ebrahimi wrote:

[CAUTION: Non-UBC Email]

Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang  and Olivier' graph
for SnSe on one page to have a better comparison, see
"https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file;.
I also specified the plane which I did my ELF calculation on it.
Therefore, as you mentioned in your Email, the existing differences
between my graph, your graph, and Jiawang  and Olivier' graph would be
due to the choice of different planes in these works.
Sincerely yours
Reyhaneh Ebrahimi

On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha 
wrote:


Sorry: the links should be:  SnSe, not SnGe

http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png

Am 04.11.2022 um 15:27 schrieb Peter Blaha:

Your picture for SnSe is probably in a different plane as compared

to

the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f

and 6g.


They look as expected. In the interstital identical (see eg. the 2



different blue features in 6f), but inside the spheres quite

different

because of the pseudopotentials.

I guess it is a general feature that inside spheres (and for

heavier

atoms) the PP ELF is nonsense.

You can download them at:

http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png


Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha
I apologize. Let me make my previous Email a little more

complete. As

you mentioned in your Email, for SnS the sources of differences
between the results of ELF using WIEN2k code and VASP code is due

to

the difference between all-electron and pseudopotentials

calculations

in these two codes. However, I am still not sure that the

differences

between my results for the ELF of SnSe and Jiawang and Olivier's

paper

are normal or not. I would be glad if you let me know your

opinion

about this subject.
Sincerely yours
Reyhaneh Ebrahimi

On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha


> wrote:

Good to hear that this has been resolved.

PS: I just did a SnSe calc. and compared with the VASP paper.
Similarly,
very good agreement in the interstitial, while inside the

atomic

cores
there is the expected difference between all-electron and
pseudopotentials.

Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

I think I know what's going on with ELF. Wien2k gets it

correctly, but

Quantum Espresso has a bug which shows up in nspin=1

calculations. In

the attached figure I compare the wien2k result with two

QE

calculations: (1) one with nspin=1 switch and (2) one with

nspin=2

switch. In both cases I am looking at the same

non-magnetic

solution

that has the same energy in the two QE calculations.

Now you see that the difference between QE nspin=1 and

nspin=2 is

dramatic whereas there should be none.

The wien2k result looks very similar to the QE nspin=2

result

in the

interstitial region at 0.5,0.5,0.0, marked with a big

purple "X".

There

are differences close to atomic nuclei but this is

expected given

that

we are comparing an all-electron and a pseudo-potenial

code.


Thank you very much for helping me resolve this issue.

Best,
Kateryna

On 2022-11-02 12:21, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

My result looks like the attached picture. I do get 0.8

in the

core

region of Ni, but not larger than that. It is probably

similar

than

yours.
I have no idea why it is different from QE, except maybe

that

these

are pseudopotential calc.

As I said before, you should compare other compounds, and

also

compare

with literature ELF calculations.



Am 01.11.2022 um 21:16

Re: [Wien] ELF

2022-11-04 Thread Kateryna Foyevtsova


Hello,

since I see that VASP results are being discussed here, I'd like to 
bring your attention to my communication with the VASP developers in 
April this year:


https://www.vasp.at/forum/viewtopic.php?f=3=18484

where they admitted that "the current implementation depends strongly on 
the choice of the POTCAR. You can test this by using the GW POTCAR and 
will find contributions from Ni 3d electrons. We believe that with this 
pseudo-potential dependent ELF is not a good measure for electronic 
localisation and thus want to replace this (very old) implementation in 
a future release."


which means that ELF calculated in the current version (and all earlier 
versions, apparently) of VASP can have errors and should not be used as 
a gold standard. I think they still have not fixed that bug according to


https://www.vasp.at/forum/viewtopic.php?f=4=18628=22510=elf#p22510

Best,
Kateryna


On 2022-11-04 13:11, reyhaneh ebrahimi wrote:

[CAUTION: Non-UBC Email]

Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang  and Olivier' graph
for SnSe on one page to have a better comparison, see
"https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file;.
I also specified the plane which I did my ELF calculation on it.
Therefore, as you mentioned in your Email, the existing differences
between my graph, your graph, and Jiawang  and Olivier' graph would be
due to the choice of different planes in these works.
Sincerely yours
Reyhaneh Ebrahimi

On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha 
wrote:


Sorry: the links should be:  SnSe, not SnGe

http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png

Am 04.11.2022 um 15:27 schrieb Peter Blaha:

Your picture for SnSe is probably in a different plane as compared

to

the 4 pictures in the paper.
I produced 2 elf pictures, which resembles the planes in Fig. 6f

and 6g.


They look as expected. In the interstital identical (see eg. the 2



different blue features in 6f), but inside the spheres quite

different

because of the pseudopotentials.

I guess it is a general feature that inside spheres (and for

heavier

atoms) the PP ELF is nonsense.

You can download them at:

http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png


Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha
I apologize. Let me make my previous Email a little more

complete. As

you mentioned in your Email, for SnS the sources of differences
between the results of ELF using WIEN2k code and VASP code is due

to

the difference between all-electron and pseudopotentials

calculations

in these two codes. However, I am still not sure that the

differences

between my results for the ELF of SnSe and Jiawang and Olivier's

paper

are normal or not. I would be glad if you let me know your

opinion

about this subject.
Sincerely yours
Reyhaneh Ebrahimi

On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha


> wrote:

Good to hear that this has been resolved.

PS: I just did a SnSe calc. and compared with the VASP paper.
Similarly,
very good agreement in the interstitial, while inside the

atomic

cores
there is the expected difference between all-electron and
pseudopotentials.

Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

I think I know what's going on with ELF. Wien2k gets it

correctly, but

Quantum Espresso has a bug which shows up in nspin=1

calculations. In

the attached figure I compare the wien2k result with two

QE

calculations: (1) one with nspin=1 switch and (2) one with

nspin=2

switch. In both cases I am looking at the same

non-magnetic

solution

that has the same energy in the two QE calculations.

Now you see that the difference between QE nspin=1 and

nspin=2 is

dramatic whereas there should be none.

The wien2k result looks very similar to the QE nspin=2

result

in the

interstitial region at 0.5,0.5,0.0, marked with a big

purple "X".

There

are differences close to atomic nuclei but this is

expected given

that

we are comparing an all-electron and a pseudo-potenial

code.


Thank you very much for helping me resolve this issue.

Best,
Kateryna

On 2022-11-02 12:21, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

My result looks like the attached picture. I do get 0.8

in the

core

region of Ni, but not larger than that. It is probably

similar

than

yours.
I have no idea why it is different from QE, except maybe

that

these

are pseudopotential calc.

As I said before, you should compare other compounds, and

also

compare

with literature ELF calculations.



Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

thank you for looking into this issue. I've tried the

modified

create_rho.f and calculated the ELF of NdNiO2 again

using

create_elf.

I am getting a better agreement

Re: [Wien] ELF

2022-11-04 Thread reyhaneh ebrahimi

Dear Prof. Blaha
Thank you for your valuable answer to my Email.
I put my ELF graph, your ELF results, and Jiawang  and Olivier' graph for
SnSe on one page to have a better comparison, see "
https://www.mediafire.com/file/kyfi46ppx6mhtnx/SnSe-final.jpg/file;. I also
specified the plane which I did my ELF calculation on it. Therefore, as you
mentioned in your Email, the existing differences between my graph, your
graph, and Jiawang  and Olivier' graph would be due to the choice of
different planes in these works.
Sincerely yours
Reyhaneh Ebrahimi

On Fri, Nov 4, 2022 at 8:33 AM Peter Blaha  wrote:

> Sorry: the links should be:  SnSe, not SnGe
>
> http://www.wien2k.at/Depository/SnSe-f.png
> http://www.wien2k.at/Depository/SnSe-g.jpg
> http://www.wien2k.at/Depository/SnSe-t.png
>
>
> Am 04.11.2022 um 15:27 schrieb Peter Blaha:
> > Your picture for SnSe is probably in a different plane as compared to
> > the 4 pictures in the paper.
> > I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.
> >
> > They look as expected. In the interstital identical (see eg. the 2
> > different blue features in 6f), but inside the spheres quite different
> > because of the pseudopotentials.
> >
> > I guess it is a general feature that inside spheres (and for heavier
> > atoms) the PP ELF is nonsense.
> >
> > You can download them at:
> >
> > http://www.wien2k.at/Depository/SnGe-f.png
> > http://www.wien2k.at/Depository/SnGe-g.jpg
> > http://www.wien2k.at/Depository/SnGe-t.png
> >
> >
> > Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:
> >> Dear Prof. Blaha
> >> I apologize. Let me make my previous Email a little more complete. As
> >> you mentioned in your Email, for SnS the sources of differences
> >> between the results of ELF using WIEN2k code and VASP code is due to
> >> the difference between all-electron and pseudopotentials calculations
> >> in these two codes. However, I am still not sure that the differences
> >> between my results for the ELF of SnSe and Jiawang and Olivier's paper
> >> are normal or not. I would be glad if you let me know your opinion
> >> about this subject.
> >> Sincerely yours
> >> Reyhaneh Ebrahimi
> >>
> >> On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha  >> > wrote:
> >>
> >> Good to hear that this has been resolved.
> >>
> >> PS: I just did a SnSe calc. and compared with the VASP paper.
> >> Similarly,
> >> very good agreement in the interstitial, while inside the atomic
> >> cores
> >> there is the expected difference between all-electron and
> >> pseudopotentials.
> >>
> >> Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
> >>  > Dear Prof. Blaha,
> >>  >
> >>  > I think I know what's going on with ELF. Wien2k gets it
> >> correctly, but
> >>  > Quantum Espresso has a bug which shows up in nspin=1
> >> calculations. In
> >>  > the attached figure I compare the wien2k result with two QE
> >>  > calculations: (1) one with nspin=1 switch and (2) one with
> nspin=2
> >>  > switch. In both cases I am looking at the same non-magnetic
> >> solution
> >>  > that has the same energy in the two QE calculations.
> >>  >
> >>  > Now you see that the difference between QE nspin=1 and nspin=2 is
> >>  > dramatic whereas there should be none.
> >>  >
> >>  > The wien2k result looks very similar to the QE nspin=2 result
> >> in the
> >>  > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
> >> There
> >>  > are differences close to atomic nuclei but this is expected given
> >> that
> >>  > we are comparing an all-electron and a pseudo-potenial code.
> >>  >
> >>  > Thank you very much for helping me resolve this issue.
> >>  >
> >>  > Best,
> >>  > Kateryna
> >>  >
> >>  > On 2022-11-02 12:21, Peter Blaha wrote:
> >>  >> [CAUTION: Non-UBC Email]
> >>  >>
> >>  >> My result looks like the attached picture. I do get 0.8 in the
> >> core
> >>  >> region of Ni, but not larger than that. It is probably similar
> >> than
> >>  >> yours.
> >>  >> I have no idea why it is different from QE, except maybe that
> >> these
> >>  >> are pseudopotential calc.
> >>  >>
> >>  >> As I said before, you should compare other compounds, and also
> >> compare
> >>  >> with literature ELF calculations.
> >>  >>
> >>  >>
> >>  >>
> >>  >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
> >>  >>> Dear Prof. Blaha,
> >>  >>>
> >>  >>> thank you for looking into this issue. I've tried the modified
> >>  >>> create_rho.f and calculated the ELF of NdNiO2 again using
> >> create_elf.
> >>  >>> I am getting a better agreement with QE, but it is not perfect
> >> as you
> >>  >>> noted it too. My calculation was well converged and I used the
> >> same
> >>  >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
> >>

Re: [Wien] ELF

2022-11-04 Thread Peter Blaha

Sorry: the links should be:  SnSe, not SnGe

http://www.wien2k.at/Depository/SnSe-f.png
http://www.wien2k.at/Depository/SnSe-g.jpg
http://www.wien2k.at/Depository/SnSe-t.png

Am 04.11.2022 um 15:27 schrieb Peter Blaha:
Your picture for SnSe is probably in a different plane as compared to 
the 4 pictures in the paper.

I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.

They look as expected. In the interstital identical (see eg. the 2 
different blue features in 6f), but inside the spheres quite different 
because of the pseudopotentials.

I guess it is a general feature that inside spheres (and for heavier 
atoms) the PP ELF is nonsense.

You can download them at:

http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png

Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha
I apologize. Let me make my previous Email a little more complete. As 
you mentioned in your Email, for SnS the sources of differences 
between the results of ELF using WIEN2k code and VASP code is due to 
the difference between all-electron and pseudopotentials calculations 
in these two codes. However, I am still not sure that the differences 
between my results for the ELF of SnSe and Jiawang and Olivier's paper 
are normal or not. I would be glad if you let me know your opinion 
about this subject.

Sincerely yours
Reyhaneh Ebrahimi

On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha > wrote:

    Good to hear that this has been resolved.

    PS: I just did a SnSe calc. and compared with the VASP paper.
    Similarly,
    very good agreement in the interstitial, while inside the atomic 
cores

    there is the expected difference between all-electron and
    pseudopotentials.

    Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
 > Dear Prof. Blaha,
 >
 > I think I know what's going on with ELF. Wien2k gets it
    correctly, but
 > Quantum Espresso has a bug which shows up in nspin=1
    calculations. In
 > the attached figure I compare the wien2k result with two QE
 > calculations: (1) one with nspin=1 switch and (2) one with nspin=2
 > switch. In both cases I am looking at the same non-magnetic 
solution

 > that has the same energy in the two QE calculations.
 >
 > Now you see that the difference between QE nspin=1 and nspin=2 is
 > dramatic whereas there should be none.
 >
 > The wien2k result looks very similar to the QE nspin=2 result 
in the

 > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
    There
 > are differences close to atomic nuclei but this is expected given
    that
 > we are comparing an all-electron and a pseudo-potenial code.
 >
 > Thank you very much for helping me resolve this issue.
 >
 > Best,
 > Kateryna
 >
 > On 2022-11-02 12:21, Peter Blaha wrote:
 >> [CAUTION: Non-UBC Email]
 >>
 >> My result looks like the attached picture. I do get 0.8 in the 
core
 >> region of Ni, but not larger than that. It is probably similar 
than

 >> yours.
 >> I have no idea why it is different from QE, except maybe that 
these

 >> are pseudopotential calc.
 >>
 >> As I said before, you should compare other compounds, and also
    compare
 >> with literature ELF calculations.
 >>
 >>
 >>
 >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
 >>> Dear Prof. Blaha,
 >>>
 >>> thank you for looking into this issue. I've tried the modified
 >>> create_rho.f and calculated the ELF of NdNiO2 again using
    create_elf.
 >>> I am getting a better agreement with QE, but it is not perfect
    as you
 >>> noted it too. My calculation was well converged and I used the
    same
 >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
    very
 >>> well.
 >>>
 >>> I attach my comparison as a png file. I wonder whether you have
    any
 >>> idea about the possible reasons for the differences in ELF that
    the
 >>> two codes give? For example, at 0.5,0.5,0 the wien2k value is
    ~0.22
 >>> and the QE value is ~0.43.
 >>>
 >>> Thank you,
 >>> Kateryna
 >>>
 >>> On 2022-10-28 04:43, Peter Blaha wrote:
  [CAUTION: Non-UBC Email]

  Dear Kateryna ,

  In fact, I found a big difference between create_elf   and
  x lapw0 (with VX_ELF); x lapw5 -exchange

  I traced it back to normalization errors in tau_w and tau_tf,
    which
  missed a factor of 2.

  The attached    create_rho.f  fixes the problem. It should be
    copied
  into SRC_trig; make

  Then you can use    create_elf   again.

  PS: I would always compare the ELF created with both methods as
  indicated above. Depending on the numerics, one or

Re: [Wien] ELF

2022-11-04 Thread Peter Blaha

Your picture for SnSe is probably in a different plane as compared to 
the 4 pictures in the paper.

I produced 2 elf pictures, which resembles the planes in Fig. 6f and 6g.

They look as expected. In the interstital identical (see eg. the 2 
different blue features in 6f), but inside the spheres quite different 
because of the pseudopotentials.

I guess it is a general feature that inside spheres (and for heavier 
atoms) the PP ELF is nonsense.

You can download them at:

http://www.wien2k.at/Depository/SnGe-f.png
http://www.wien2k.at/Depository/SnGe-g.jpg
http://www.wien2k.at/Depository/SnGe-t.png

Am 04.11.2022 um 00:13 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha
I apologize. Let me make my previous Email a little more complete. As 
you mentioned in your Email, for SnS the sources of differences between 
the results of ELF using WIEN2k code and VASP code is due to the 
difference between all-electron and pseudopotentials calculations in 
these two codes. However, I am still not sure that the differences 
between my results for the ELF of SnSe and Jiawang and Olivier's paper 
are normal or not. I would be glad if you let me know your opinion about 
this subject.

Sincerely yours
Reyhaneh Ebrahimi

On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha > wrote:

Good to hear that this has been resolved.

PS: I just did a SnSe calc. and compared with the VASP paper.
Similarly,
very good agreement in the interstitial, while inside the atomic cores
there is the expected difference between all-electron and
pseudopotentials.

Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
 > Dear Prof. Blaha,
 >
 > I think I know what's going on with ELF. Wien2k gets it
correctly, but
 > Quantum Espresso has a bug which shows up in nspin=1
calculations. In
 > the attached figure I compare the wien2k result with two QE
 > calculations: (1) one with nspin=1 switch and (2) one with nspin=2
 > switch. In both cases I am looking at the same non-magnetic solution
 > that has the same energy in the two QE calculations.
 >
 > Now you see that the difference between QE nspin=1 and nspin=2 is
 > dramatic whereas there should be none.
 >
 > The wien2k result looks very similar to the QE nspin=2 result in the
 > interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
There
 > are differences close to atomic nuclei but this is expected given
that
 > we are comparing an all-electron and a pseudo-potenial code.
 >
 > Thank you very much for helping me resolve this issue.
 >
 > Best,
 > Kateryna
 >
 > On 2022-11-02 12:21, Peter Blaha wrote:
 >> [CAUTION: Non-UBC Email]
 >>
 >> My result looks like the attached picture. I do get 0.8 in the core
 >> region of Ni, but not larger than that. It is probably similar than
 >> yours.
 >> I have no idea why it is different from QE, except maybe that these
 >> are pseudopotential calc.
 >>
 >> As I said before, you should compare other compounds, and also
compare
 >> with literature ELF calculations.
 >>
 >>
 >>
 >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
 >>> Dear Prof. Blaha,
 >>>
 >>> thank you for looking into this issue. I've tried the modified
 >>> create_rho.f and calculated the ELF of NdNiO2 again using
create_elf.
 >>> I am getting a better agreement with QE, but it is not perfect
as you
 >>> noted it too. My calculation was well converged and I used the
same
 >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
very
 >>> well.
 >>>
 >>> I attach my comparison as a png file. I wonder whether you have
any
 >>> idea about the possible reasons for the differences in ELF that
the
 >>> two codes give? For example, at 0.5,0.5,0 the wien2k value is
~0.22
 >>> and the QE value is ~0.43.
 >>>
 >>> Thank you,
 >>> Kateryna
 >>>
 >>> On 2022-10-28 04:43, Peter Blaha wrote:
  [CAUTION: Non-UBC Email]

  Dear Kateryna ,

  In fact, I found a big difference between create_elf   and
  x lapw0 (with VX_ELF); x lapw5 -exchange

  I traced it back to normalization errors in tau_w and tau_tf,
which
  missed a factor of 2.

  The attached    create_rho.f  fixes the problem. It should be
copied
  into SRC_trig; make

  Then you can use    create_elf   again.

  PS: I would always compare the ELF created with both methods as
  indicated above. Depending on the numerics, one or the other
method
  may give smoother plots, but in any case, they should be very
similar.

  PPS: The agreement to QE-ELF seems reasonable (but not
perfect), but
  I've not converged my

Re: [Wien] ELF

2022-11-03 Thread reyhaneh ebrahimi

Dear Prof. Blaha
I apologize. Let me make my previous Email a little more complete. As you
mentioned in your Email, for SnS the sources of differences between the
results of ELF using WIEN2k code and VASP code is due to the difference
between all-electron and pseudopotentials calculations in these two codes.
However, I am still not sure that the differences between my results for
the ELF of SnSe and Jiawang and Olivier's paper are normal or not. I would
be glad if you let me know your opinion about this subject.
Sincerely yours
Reyhaneh Ebrahimi

On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha  wrote:

> Good to hear that this has been resolved.
>
> PS: I just did a SnSe calc. and compared with the VASP paper. Similarly,
> very good agreement in the interstitial, while inside the atomic cores
> there is the expected difference between all-electron and pseudopotentials.
>
> Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
> > Dear Prof. Blaha,
> >
> > I think I know what's going on with ELF. Wien2k gets it correctly, but
> > Quantum Espresso has a bug which shows up in nspin=1 calculations. In
> > the attached figure I compare the wien2k result with two QE
> > calculations: (1) one with nspin=1 switch and (2) one with nspin=2
> > switch. In both cases I am looking at the same non-magnetic solution
> > that has the same energy in the two QE calculations.
> >
> > Now you see that the difference between QE nspin=1 and nspin=2 is
> > dramatic whereas there should be none.
> >
> > The wien2k result looks very similar to the QE nspin=2 result in the
> > interstitial region at 0.5,0.5,0.0, marked with a big purple "X". There
> > are differences close to atomic nuclei but this is expected given that
> > we are comparing an all-electron and a pseudo-potenial code.
> >
> > Thank you very much for helping me resolve this issue.
> >
> > Best,
> > Kateryna
> >
> > On 2022-11-02 12:21, Peter Blaha wrote:
> >> [CAUTION: Non-UBC Email]
> >>
> >> My result looks like the attached picture. I do get 0.8 in the core
> >> region of Ni, but not larger than that. It is probably similar than
> >> yours.
> >> I have no idea why it is different from QE, except maybe that these
> >> are pseudopotential calc.
> >>
> >> As I said before, you should compare other compounds, and also compare
> >> with literature ELF calculations.
> >>
> >>
> >>
> >> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
> >>> Dear Prof. Blaha,
> >>>
> >>> thank you for looking into this issue. I've tried the modified
> >>> create_rho.f and calculated the ELF of NdNiO2 again using create_elf.
> >>> I am getting a better agreement with QE, but it is not perfect as you
> >>> noted it too. My calculation was well converged and I used the same
> >>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree very
> >>> well.
> >>>
> >>> I attach my comparison as a png file. I wonder whether you have any
> >>> idea about the possible reasons for the differences in ELF that the
> >>> two codes give? For example, at 0.5,0.5,0 the wien2k value is ~0.22
> >>> and the QE value is ~0.43.
> >>>
> >>> Thank you,
> >>> Kateryna
> >>>
> >>> On 2022-10-28 04:43, Peter Blaha wrote:
>  [CAUTION: Non-UBC Email]
> 
>  Dear Kateryna ,
> 
>  In fact, I found a big difference between create_elf   and
>  x lapw0 (with VX_ELF); x lapw5 -exchange
> 
>  I traced it back to normalization errors in tau_w and tau_tf, which
>  missed a factor of 2.
> 
>  The attachedcreate_rho.f  fixes the problem. It should be copied
>  into SRC_trig; make
> 
>  Then you can usecreate_elf   again.
> 
>  PS: I would always compare the ELF created with both methods as
>  indicated above. Depending on the numerics, one or the other method
>  may give smoother plots, but in any case, they should be very similar.
> 
>  PPS: The agreement to QE-ELF seems reasonable (but not perfect), but
>  I've not converged my calculations.
> 
>  Thanks for the report
>  Peter Blaha
> 
> 
> > I attach a pdf showing the differences. Also attached are my wien2k
> > >struct file and quantum espresso input file.
> 
> > Both calculations were done without spin polarization and using PBE.
> 
> > To me, the differences are big enough to question whether it is
> > >meaningful to use ELF at all if it depends on all-electron vs
> > >pseudopotential so strongly. Unless I am missing something or
> > doing >something wrong.
> 
> > Thank you,
> > Kateryna
> 
>  ___
>  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
> >>>
> >>>
> >>> ___
> >>> Wien mailing list
> >>>

Re: [Wien] ELF

2022-11-03 Thread Peter Blaha

Good to hear that this has been resolved.

PS: I just did a SnSe calc. and compared with the VASP paper. Similarly, 
very good agreement in the interstitial, while inside the atomic cores 
there is the expected difference between all-electron and pseudopotentials.

Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

I think I know what's going on with ELF. Wien2k gets it correctly, but 
Quantum Espresso has a bug which shows up in nspin=1 calculations. In 
the attached figure I compare the wien2k result with two QE 
calculations: (1) one with nspin=1 switch and (2) one with nspin=2 
switch. In both cases I am looking at the same non-magnetic solution 
that has the same energy in the two QE calculations.

Now you see that the difference between QE nspin=1 and nspin=2 is 
dramatic whereas there should be none.

The wien2k result looks very similar to the QE nspin=2 result in the 
interstitial region at 0.5,0.5,0.0, marked with a big purple "X". There 
are differences close to atomic nuclei but this is expected given that 
we are comparing an all-electron and a pseudo-potenial code.

Thank you very much for helping me resolve this issue.

Best,
Kateryna

On 2022-11-02 12:21, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

My result looks like the attached picture. I do get 0.8 in the core
region of Ni, but not larger than that. It is probably similar than
yours.
I have no idea why it is different from QE, except maybe that these
are pseudopotential calc.

As I said before, you should compare other compounds, and also compare
with literature ELF calculations.

Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

thank you for looking into this issue. I've tried the modified 
create_rho.f and calculated the ELF of NdNiO2 again using create_elf. 
I am getting a better agreement with QE, but it is not perfect as you 
noted it too. My calculation was well converged and I used the same 
k-grid and RKmax=7. The bandstructures from QE and wien2k agree very 
well.

I attach my comparison as a png file. I wonder whether you have any 
idea about the possible reasons for the differences in ELF that the 
two codes give? For example, at 0.5,0.5,0 the wien2k value is ~0.22 
and the QE value is ~0.43.

Thank you,
Kateryna

On 2022-10-28 04:43, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

Dear Kateryna ,

In fact, I found a big difference between create_elf   and
x lapw0 (with VX_ELF); x lapw5 -exchange

I traced it back to normalization errors in tau_w and tau_tf, which
missed a factor of 2.

The attached    create_rho.f  fixes the problem. It should be copied
into SRC_trig; make

Then you can use    create_elf   again.

PS: I would always compare the ELF created with both methods as
indicated above. Depending on the numerics, one or the other method
may give smoother plots, but in any case, they should be very similar.

PPS: The agreement to QE-ELF seems reasonable (but not perfect), but
I've not converged my calculations.

Thanks for the report
Peter Blaha

I attach a pdf showing the differences. Also attached are my wien2k 
>struct file and quantum espresso input file.

Both calculations were done without spin polarization and using PBE.

To me, the differences are big enough to question whether it is 
>meaningful to use ELF at all if it depends on all-electron vs 
>pseudopotential so strongly. Unless I am missing something or 
doing >something wrong.

Thank you,
Kateryna

___
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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SEARCH the MAILING-LIST at:
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] ELF

2022-11-03 Thread Kateryna Foyevtsova

Dear Prof. Blaha,

I think I know what's going on with ELF. Wien2k gets it correctly, but
Quantum Espresso has a bug which shows up in nspin=1 calculations. In
the attached figure I compare the wien2k result with two QE
calculations: (1) one with nspin=1 switch and (2) one with nspin=2
switch. In both cases I am looking at the same non-magnetic solution
that has the same energy in the two QE calculations.

Now you see that the difference between QE nspin=1 and nspin=2 is
dramatic whereas there should be none.

The wien2k result looks very similar to the QE nspin=2 result in the
interstitial region at 0.5,0.5,0.0, marked with a big purple "X". There
are differences close to atomic nuclei but this is expected given that
we are comparing an all-electron and a pseudo-potenial code.

Thank you very much for helping me resolve this issue.

Best,
Kateryna

On 2022-11-02 12:21, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

My result looks like the attached picture. I do get 0.8 in the core
region of Ni, but not larger than that. It is probably similar than
yours.
I have no idea why it is different from QE, except maybe that these
are pseudopotential calc.

As I said before, you should compare other compounds, and also compare
with literature ELF calculations.

Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

thank you for looking into this issue. I've tried the modified
create_rho.f and calculated the ELF of NdNiO2 again using create_elf.
I am getting a better agreement with QE, but it is not perfect as you
noted it too. My calculation was well converged and I used the same
k-grid and RKmax=7. The bandstructures from QE and wien2k agree very
well.

I attach my comparison as a png file. I wonder whether you have any
idea about the possible reasons for the differences in ELF that the
two codes give? For example, at 0.5,0.5,0 the wien2k value is ~0.22
and the QE value is ~0.43.

Thank you,
Kateryna

On 2022-10-28 04:43, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

Dear Kateryna ,

In fact, I found a big difference between create_elf and
x lapw0 (with VX_ELF); x lapw5 -exchange

I traced it back to normalization errors in tau_w and tau_tf, which
missed a factor of 2.

The attached create_rho.f fixes the problem. It should be copied
into SRC_trig; make

Then you can use create_elf again.

PS: I would always compare the ELF created with both methods as
indicated above. Depending on the numerics, one or the other method
may give smoother plots, but in any case, they should be very
similar.

PPS: The agreement to QE-ELF seems reasonable (but not perfect), but
I've not converged my calculations.

Thanks for the report
Peter Blaha

I attach a pdf showing the differences. Also attached are my wien2k
>struct file and quantum espresso input file.

Both calculations were done without spin polarization and using PBE.

To me, the differences are big enough to question whether it is
>meaningful to use ELF at all if it depends on all-electron vs >pseudopotential so strongly. Unless I am missing something or doing >something wrong.

Thank you,
Kateryna

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Re: [Wien] ELF

2022-11-02 Thread Peter Blaha

My result looks like the attached picture. I do get 0.8 in the core 
region of Ni, but not larger than that. It is probably similar than yours.
I have no idea why it is different from QE, except maybe that these are 
pseudopotential calc.

As I said before, you should compare other compounds, and also compare 
with literature ELF calculations.

Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

thank you for looking into this issue. I've tried the modified 
create_rho.f and calculated the ELF of NdNiO2 again using create_elf. I 
am getting a better agreement with QE, but it is not perfect as you 
noted it too. My calculation was well converged and I used the same 
k-grid and RKmax=7. The bandstructures from QE and wien2k agree very well.

I attach my comparison as a png file. I wonder whether you have any idea 
about the possible reasons for the differences in ELF that the two codes 
give? For example, at 0.5,0.5,0 the wien2k value is ~0.22 and the QE 
value is ~0.43.

Thank you,
Kateryna

On 2022-10-28 04:43, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

Dear Kateryna ,

In fact, I found a big difference between create_elf   and
x lapw0 (with VX_ELF); x lapw5 -exchange

I traced it back to normalization errors in tau_w and tau_tf, which
missed a factor of 2.

The attached    create_rho.f  fixes the problem. It should be copied
into SRC_trig; make

Then you can use    create_elf   again.

PS: I would always compare the ELF created with both methods as
indicated above. Depending on the numerics, one or the other method
may give smoother plots, but in any case, they should be very similar.

PPS: The agreement to QE-ELF seems reasonable (but not perfect), but
I've not converged my calculations.

Thanks for the report
Peter Blaha

I attach a pdf showing the differences. Also attached are my wien2k 
>struct file and quantum espresso input file.

Both calculations were done without spin polarization and using PBE.

To me, the differences are big enough to question whether it is 
>meaningful to use ELF at all if it depends on all-electron vs 
>pseudopotential so strongly. Unless I am missing something or doing 
>something wrong.

Thank you,
Kateryna

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] ELF

2022-11-01 Thread Kateryna Foyevtsova

Dear Prof. Blaha,

thank you for looking into this issue. I've tried the modified
create_rho.f and calculated the ELF of NdNiO2 again using create_elf. I
am getting a better agreement with QE, but it is not perfect as you
noted it too. My calculation was well converged and I used the same
k-grid and RKmax=7. The bandstructures from QE and wien2k agree very
well.

I attach my comparison as a png file. I wonder whether you have any idea
about the possible reasons for the differences in ELF that the two codes
give? For example, at 0.5,0.5,0 the wien2k value is ~0.22 and the QE
value is ~0.43.

Thank you,
Kateryna

On 2022-10-28 04:43, Peter Blaha wrote:

[CAUTION: Non-UBC Email]

Dear Kateryna ,

In fact, I found a big difference between create_elf and
x lapw0 (with VX_ELF); x lapw5 -exchange

I traced it back to normalization errors in tau_w and tau_tf, which
missed a factor of 2.

The attachedcreate_rho.f fixes the problem. It should be copied
into SRC_trig; make

Then you can usecreate_elf again.

PPS: The agreement to QE-ELF seems reasonable (but not perfect), but
I've not converged my calculations.

Thanks for the report
Peter Blaha

I attach a pdf showing the differences. Also attached are my wien2k
>struct file and quantum espresso input file.

Both calculations were done without spin polarization and using PBE.

Thank you,
Kateryna

--
Kateryna Foyevtsova, PhD

Research Associate
Stewart Blusson Quantum Matter Institute
The University of British Columbia | Vancouver
261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada
Phone +1 (604) 822-8545
foyevts...@phas.ubc.ca

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Re: [Wien] ELF

2022-10-28 Thread Peter Blaha


Dear Kateryna ,

In fact, I found a big difference between create_elf   and
x lapw0 (with VX_ELF); x lapw5 -exchange

I traced it back to normalization errors in tau_w and tau_tf, which 
missed a factor of 2.


The attachedcreate_rho.f  fixes the problem. It should be copied 
into SRC_trig; make


Then you can usecreate_elf   again.

PS: I would always compare the ELF created with both methods as 
indicated above. Depending on the numerics, one or the other method may 
give smoother plots, but in any case, they should be very similar.


PPS: The agreement to QE-ELF seems reasonable (but not perfect), but 
I've not converged my calculations.


Thanks for the report
Peter Blaha


>I attach a pdf showing the differences. Also attached are my wien2k 
>struct file and quantum espresso input file.


>Both calculations were done without spin polarization and using PBE.

>To me, the differences are big enough to question whether it is 
>meaningful to use ELF at all if it depends on all-electron vs 
>pseudopotential so strongly. Unless I am missing something or doing 
>something wrong.


>Thank you,
>Kateryna

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-  program create_rho

!Reads the rho/rho_onedim or xsf files containing the kinetic-energy densities
!tau, tauTF and tauW created by lapw5 or 3ddens (via the script 
create_elf_lapw),
!and creates new rho/rho_onedim or xsf files containing the function
!alpha=(tau-tauW)/tauTF, z=tauW/tau or ELF=1/(1+alpha**2).

  implicit none

  integer :: i, indexunit(3), irecl, iunit, ivx, j, k, &
 ndim, npx, npy, nunit, x, y, z

  real*8 :: relx, rely

  real*8, allocatable :: f(:,:,:), f_onedim(:,:), f_xsf(:,:), &
 g(:,:), g_onedim(:), g_xsf(:), r_onedim(:)

  character*11 :: status, form
  character*16 :: dgrid  
  character*77 :: fname

  call getarg(2,fname)
  if (fname .eq. '  ') call getarg(1,fname)
  open(1,file=fname,status='old',err=8000)
 8003 read(1,*,end=8001) iunit, fname, status, form, irecl
  open(iunit,file=fname,status=status,form=form,err=8002)
  goto 8003
 8000 write(*,*) ' ERROR IN OPENING CREATE_RHO.DEF '
  stop 'CREATE_RHO.DEF'
 8002 write(*,*) ' ERROR IN OPENING UNIT:', iunit
  write(*,*) '   FILENAME: ', fname, '  STATUS: ', status, '  FORM:', 
form
  stop 'OPEN FAILED'
 8001 continue
  close (1)

  read(10,*) ivx
  read(10,*) ndim

  if (ivx .eq. 1) then !VX_ALPHA
 nunit = 3
 indexunit(1:3) = (/ 1, 2, 3 /)
  elseif (ivx .eq. 2) then !VX_Z
 nunit = 2
 indexunit(1:2) = (/ 1, 3 /)
  elseif (ivx .eq. 3) then !VX_ELF
 nunit = 3
 indexunit(1:3) = (/ 1, 2, 3 /)
  endif

  if (ndim .eq. 1) then

 do k=1, nunit
read(20+indexunit(k),'(2i5,2f10.5)') npx, npy, relx, rely
if (k .eq. 1) then
   allocate(f(npx,npy,3),g(npx,npy))
   f = 0d0
   g = 0d0
endif
read(20+indexunit(k),'(5es16.8)') 
((f(i,j,indexunit(k)),j=1,npy),i=1,npx)
 enddo

 if (npy .eq. 1) then
allocate(f_onedim(npx,3),g_onedim(npx),r_onedim(npx))
f_onedim = 0d0
g_onedim = 0d0
r_onedim = 0d0
do k=1, nunit
   do i=1, npx
  read(40+indexunit(k),'(2f20.9)') r_onedim(i), 
f_onedim(i,indexunit(k))
   enddo
enddo
 endif

 if (ivx .eq. 1) then !VX_ALPHA
do i=1, npx
   do j=1, npy
  if (abs(f(i,j,2)) .gt. 1d-18) then
 g(i,j) = (max(f(i,j,1),f(i,j,3)) - f(i,j,3))/f(i,j,2)
  else
 g(i,j) = 0d0
  endif
   enddo 
enddo
if (npy .eq. 1) then
   do i=1, npx
  if (abs(f_onedim(i,2)) .gt. 1d-18) then
 g_onedim(i) = (max(f_onedim(i,1),f_onedim(i,3)) - 
f_onedim(i,3))/f_onedim(i,2)
  else
 g_onedim(i) = 0d0
  endif
   enddo 
!Fix unphysical values at the nucleus. alpha should be zero
   do i=1,npx
  if ((g_onedim(i) .gt. 100.d0) .and. (i .eq. 1)) then
 if (g_onedim(i+1) .lt. 1.d-2) then
g_onedim(i) = 0.d0
print*, 'alpha set to zero for i=',i
 endif
  elseif ((g_onedim(i) .gt. 100.d0) .and. (i .eq. npx)) then
 if (g_onedim(i-1) .lt. 1.d-2) then

Re: [Wien] ELF

2022-10-27 Thread Peter Blaha

In what sense is it different ?

We write ELF in terms of tau's and not chi, but that should be 
equivalent. Check the definitions of tau_w and tau_TF as compared to chi.

What means "very different ELF" ?   Remember, we have an "all-electron 
ELF", where the densities near the atoms differ considerable from the 
pseudopotential densities.

Also: same magnetic structure, ... ?

Am 27.10.2022 um 00:11 schrieb Kateryna Foyevtsova:

Dear Prof. Blaha,

I've learned from this thread that it's now possible to calculate ELF 
in wien2k.

I wonder though why the ELF expression presented in the manual seems 
to be different from that in A. D. Becke and K. E. Edgecombe, J. Chem. 
Phys. 92,

5397 (1990).

Also, the ELF from wien2k is very different from the ELF calculated in 
Quantum Espresso, at least in the case of NdNiO2.

Thank you,
Kateryna

On 2022-10-22 03:29, Peter Blaha wrote:

Yes, you can do it.

PS: GGA+U is only correct when you use case.inm_tau (which you have
done), not with the old way with case.inm_vresp !!

Am 22.10.2022 um 11:32 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha

Thank you very much for your valuable reply to me.

In the next step, I would like to compare the ELF of my compound for 
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use 
the method (which I explained in my previous Email for PBE-GGA 
calculation) to find the effect of U on the ELF using PBE-GGA+U 
calculations?

According to “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>” 
and  “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”, 
it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U 
calculations.

Sincerely yours,

Reyhaneh Ebrahimi

On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha 
mailto:peter.bl...@tuwien.ac.at>> wrote:

    In principle there are 2 ways how to calculate ELF.

    The "old" way was to calculate ELF directly in lapw0, but this 
leads to
    fairly large discontinuities at RMT. This is what the old hints 
on the

    mailing list refer to.

    Therefore we created a couple of years later a new script 
(create_elf),
    which calculates tau, tauw and tautf separately in the desired 
plane

    and
    the script forms from these 3 datasets the ELF.
    This is the recommended way and it seems you have done it ok.

    PS: If one is new to a certain approach, usually one would first 
try to
    reproduce a calculation from literature, i.e. calculate ELF and 
compare
    it with the plots in literature. Only if one knows how it works, 
one

    would apply it to the desired compound.

    Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:
 > Dear Prof. Blaha
 >
 > Thank you very much for your useful and prompt reply.
 >
 > Please let me explain my question more clearly.
 >
 > I am running the wien2k version 21.1 with ubuntu Linux operating
    system
 > (with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8,
 > mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The purpose
    of my
 > calculations is to calculate the ELF quantity for CeIn_3 . I
    attached my
 > struct file in the
 >
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”.
 > I used PBE-GGA as the XC potential. I also selected rkmax=7.0,
 > Gmax=16.0, and K-point=2000 (a mesh with 12 12 12 sizes) for my
 > calculation. Then, I run the PBE-GGA calculation using the 
following

 > command:
 >
 > runsp_lapw -p -so -in1ef -i 400 -cc 0.1
 >
 > After the PBE-GGA calculation, I used the following commands 
in my

 > executable folder to calculate the ELF.
 >
 > cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached 
this

    file
 > in
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)
 >
 > cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this 
file in

 >
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)
 >
 > x lapw2

Re: [Wien] ELF

2022-10-26 Thread Kateryna Foyevtsova

Dear Prof. Blaha,

I've learned from this thread that it's now possible to calculate ELF in 
wien2k.

I wonder though why the ELF expression presented in the manual seems to 
be different from that in A. D. Becke and K. E. Edgecombe, J. Chem. 
Phys. 92,

5397 (1990).

Also, the ELF from wien2k is very different from the ELF calculated in 
Quantum Espresso, at least in the case of NdNiO2.

Thank you,
Kateryna

On 2022-10-22 03:29, Peter Blaha wrote:

Yes, you can do it.

PS: GGA+U is only correct when you use case.inm_tau (which you have
done), not with the old way with case.inm_vresp !!

Am 22.10.2022 um 11:32 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha

Thank you very much for your valuable reply to me.

In the next step, I would like to compare the ELF of my compound for 
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use 
the method (which I explained in my previous Email for PBE-GGA 
calculation) to find the effect of U on the ELF using PBE-GGA+U 
calculations?

According to “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>” 
and  “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”, 
it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U 
calculations.

Sincerely yours,

Reyhaneh Ebrahimi

On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote:

In principle there are 2 ways how to calculate ELF.

The "old" way was to calculate ELF directly in lapw0, but this 
leads to
fairly large discontinuities at RMT. This is what the old hints on 
the

mailing list refer to.

Therefore we created a couple of years later a new script 
(create_elf),
which calculates tau, tauw and tautf separately in the desired 
plane

and
the script forms from these 3 datasets the ELF.
This is the recommended way and it seems you have done it ok.

PS: If one is new to a certain approach, usually one would first 
try to
reproduce a calculation from literature, i.e. calculate ELF and 
compare
it with the plots in literature. Only if one knows how it works, 
one

would apply it to the desired compound.

Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:
 > Dear Prof. Blaha
 >
 > Thank you very much for your useful and prompt reply.
 >
 > Please let me explain my question more clearly.
 >
 > I am running the wien2k version 21.1 with ubuntu Linux 
operating

system
 > (with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8,
 > mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The 
purpose

of my
 > calculations is to calculate the ELF quantity for CeIn_3 . I
attached my
 > struct file in the
 >

“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>

 >

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”.

 > I used PBE-GGA as the XC potential. I also selected rkmax=7.0,
 > Gmax=16.0, and K-point=2000 (a mesh with 12 12 12 sizes) for my
 > calculation. Then, I run the PBE-GGA calculation using the 
following

 > command:
 >
 > runsp_lapw -p -so -in1ef -i 400 -cc 0.1
 >
 > After the PBE-GGA calculation, I used the following commands in 
my

 > executable folder to calculate the ELF.
 >
 > cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached 
this

file
 > in

“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>

 >

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)

 >
 > cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file 
in

 >

“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>

 >

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file

<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)

 >
 > x lapw2 -tau -p -so -up
 >
 > x lapw2 -tau -p -so -dn
 >
 > x lcore -tau -p -so -up
 >
 > x lcore -tau -p -so –dn
 >
 > x mixer -tau
 >
 > create_elf_lapw -up -VX_ELF
 >
 > The following lines are written by wien2k after the
create_elf_lapw -up
 > -VX_ELF
 >
 > command line:
 >
 >

Re: [Wien] ELF

2022-10-22 Thread Peter Blaha

Yes, you can do it.

PS: GGA+U is only correct when you use case.inm_tau (which you have 
done), not with the old way with case.inm_vresp !!

Am 22.10.2022 um 11:32 schrieb reyhaneh ebrahimi:

Dear Prof. Blaha

Thank you very much for your valuable reply to me.

In the next step, I would like to compare the ELF of my compound for 
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use the 
method (which I explained in my previous Email for PBE-GGA calculation) 
to find the effect of U on the ELF using PBE-GGA+U calculations?

According to “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>” and  “Re: [Wien] ELF calculation (mail-archive.com) <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”, it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U calculations.

Sincerely yours,

Reyhaneh Ebrahimi

On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha <mailto:peter.bl...@tuwien.ac.at>> wrote:

In principle there are 2 ways how to calculate ELF.

The "old" way was to calculate ELF directly in lapw0, but this leads to
fairly large discontinuities at RMT. This is what the old hints on the
mailing list refer to.

Therefore we created a couple of years later a new script (create_elf),
which calculates tau, tauw and tautf separately in the desired plane
and
the script forms from these 3 datasets the ELF.
This is the recommended way and it seems you have done it ok.

PS: If one is new to a certain approach, usually one would first try to
reproduce a calculation from literature, i.e. calculate ELF and compare
it with the plots in literature. Only if one knows how it works, one
would apply it to the desired compound.

Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:
 > Dear Prof. Blaha
 >
 > Thank you very much for your useful and prompt reply.
 >
 > Please let me explain my question more clearly.
 >
 > I am running the wien2k version 21.1 with ubuntu Linux operating
system
 > (with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8,
 > mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The purpose
of my
 > calculations is to calculate the ELF quantity for CeIn_3 . I
attached my
 > struct file in the
 >
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”.
 > I used PBE-GGA as the XC potential. I also selected rkmax=7.0,
 > Gmax=16.0, and K-point=2000 (a mesh with 12 12 12 sizes) for my
 > calculation. Then, I run the PBE-GGA calculation using the following
 > command:
 >
 > runsp_lapw -p -so -in1ef -i 400 -cc 0.1
 >
 > After the PBE-GGA calculation, I used the following commands in my
 > executable folder to calculate the ELF.
 >
 > cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this
file
 > in
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)
 >
 > cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in
 >
“https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>
 >
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
<https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>>”)
 >
 > x lapw2 -tau -p -so -up
 >
 > x lapw2 -tau -p -so -dn
 >
 > x lcore -tau -p -so -up
 >
 > x lcore -tau -p -so –dn
 >
 > x mixer -tau
 >
 > create_elf_lapw -up -VX_ELF
 >
 > The following lines are written by wien2k after the
create_elf_lapw -up
 > -VX_ELF
 >
 > command line:
 >
 > ……….
 >
 > Doing VX_TAU
 >
 > VAL changed to TOT in pbe.in5
 >
 > LAPW5 END
 >
 > 0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w
 >
 > pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created
 >
 > Doing VX_TAUTF
 >
 >   LAPW0 END
 >
 > 9.613u 0.168s 0:02.58 378.6%    0+0k 0+12736io 0pf+0w
 >
 > TOT changed to VAL in pbe.in5
 >
 > LAPW5 EN

Re: [Wien] ELF

2022-10-22 Thread reyhaneh ebrahimi

Dear Prof. Blaha

Thank you very much for your valuable reply to me.


In the next step, I would like to compare the ELF of my compound for
different values of Hubbard parameter (U) using PBE-GGA+U. Can I use the
method (which I explained in my previous Email for PBE-GGA calculation) to
find the effect of U on the ELF using PBE-GGA+U calculations?



According to “Re: [Wien] ELF calculation (mail-archive.com)
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”
and  “Re: [Wien] ELF calculation (mail-archive.com)
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”,
it seems that WIEN2k code can not calculate the ELF for PBE-GGA+U
calculations.


Sincerely yours,

Reyhaneh Ebrahimi

On Sat, Oct 22, 2022 at 12:33 AM Peter Blaha 
wrote:

> In principle there are 2 ways how to calculate ELF.
>
> The "old" way was to calculate ELF directly in lapw0, but this leads to
> fairly large discontinuities at RMT. This is what the old hints on the
> mailing list refer to.
>
> Therefore we created a couple of years later a new script (create_elf),
> which calculates tau, tauw and tautf separately in the desired plane and
> the script forms from these 3 datasets the ELF.
> This is the recommended way and it seems you have done it ok.
>
>
> PS: If one is new to a certain approach, usually one would first try to
> reproduce a calculation from literature, i.e. calculate ELF and compare
> it with the plots in literature. Only if one knows how it works, one
> would apply it to the desired compound.
>
> Am 22.10.2022 um 00:09 schrieb reyhaneh ebrahimi:
> > Dear Prof. Blaha
> >
> > Thank you very much for your useful and prompt reply.
> >
> > Please let me explain my question more clearly.
> >
> > I am running the wien2k version 21.1 with ubuntu Linux operating system
> > (with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8,
> > mpich-3.2, libxc-5.0.0, and parallel_studio_xe_2020. The purpose of my
> > calculations is to calculate the ELF quantity for CeIn_3 . I attached my
> > struct file in the
> > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
> > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”.
> > I used PBE-GGA as the XC potential. I also selected rkmax=7.0,
> > Gmax=16.0, and K-point=2000 (a mesh with 12 12 12 sizes) for my
> > calculation. Then, I run the PBE-GGA calculation using the following
> > command:
> >
> > runsp_lapw -p -so -in1ef -i 400 -cc 0.1
> >
> > After the PBE-GGA calculation, I used the following commands in my
> > executable folder to calculate the ELF.
> >
> > cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this file
> > in “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
> > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”)
> >
> > cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in
> > “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file
> > <https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file>”)
> >
> > x lapw2 -tau -p -so -up
> >
> > x lapw2 -tau -p -so -dn
> >
> > x lcore -tau -p -so -up
> >
> > x lcore -tau -p -so –dn
> >
> > x mixer -tau
> >
> > create_elf_lapw -up -VX_ELF
> >
> > The following lines are written by wien2k after the create_elf_lapw -up
> > -VX_ELF
> >
> > command line:
> >
> > ……….
> >
> > Doing VX_TAU
> >
> > VAL changed to TOT in pbe.in5
> >
> > LAPW5 END
> >
> > 0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w
> >
> > pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created
> >
> > Doing VX_TAUTF
> >
> >   LAPW0 END
> >
> > 9.613u 0.168s 0:02.58 378.6%0+0k 0+12736io 0pf+0w
> >
> > TOT changed to VAL in pbe.in5
> >
> > LAPW5 END
> >
> > 1.987u 0.099s 0:00.57 363.1%0+0k 0+880io 0pf+0w
> >
> > pbe.rho_VX_TAUTF and pbe.rho_onedim_VX_TAUTF have been created
> >
> > Doing VX_TAUW
> >
> >   LAPW0 END
> >
> > 9.477u 0.164s 0:02.53 380.6%0+0k 0+12736io 0pf+0w
> >
> > TOT changed to VAL in pbe.in5
> >
> > LAPW5 END
> >
> > 2.002u 0.080s 0:00.57 364.9%0+0k 0+880io 0pf+0w
> >
> > pbe.rho_VX_TAUW and pbe.rho_onedim_VX_TAUW have been created
> >
> > 0.015u 0.003s 0:00.01 100.0%0+0k 0+320io 0pf+0w
> >
> > STOP create_rho
> >
> > pbe.rho and pbe.rho_onedim have been created for VX_ELF
> >
> >

Re: [Wien] ELF

2022-10-22 Thread Peter Blaha

 and “case.in5” from our “SRC_
 > templates” folder and then executed the “lapw2, lcore and mixer”
with
 > “-tau” switch.
 >
 > Then, we used the  “create_elf_lapw” command:
 >
 > create_elf -VX_ELF  -up
 >
 > Our outputs are:
 >
 > case.rho
 >
 > case.rho_VX_TAU
 >
 > case.rho_VX_TAUTF
 >
 >   case.rho_VX_TAUW
 >
 > Would you please help me which of the above files is the output
for ELF?
 >
 > According “[Wien] elf calculations ? (narkive.com
<http://narkive.com>)
 >
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations 
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>>”, 
should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF calculations, too?
 >
 > For PBE-GGA+U calculations, can we use the above method to find the
 > effect of U on the ELF? About “Re: [Wien] ELF calculation
 > (mail-archive.com <http://mail-archive.com>)
 >
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>>”and “Re: [Wien] ELF 
calculation (mail-archive.com <http://mail-archive.com>) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>>”, this seems that 
WIEN2k code can not calculate the ELF for PBE-GGA+U calculations. If this matter is true, would you please 
help me to find a way to calculate the ELF for PBE-GGA+U calculations using different values of U.
 >
 > About “Re: [Wien] ELF calculation (mail-archive.com
<http://mail-archive.com>)
 >
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html>>”, It 
seems that using CRITIC2 code we can calculate the ELF after PBE-GGA+U calculations. Is it 
correct? If Yes, would you please, guide me how can I calculate the ELF after PBE-GGA+U 
calculationsin WIEN2k code using critic2 code?
 >
 > Thank you very much,
 >
 > Sincerely yours,
 >
 > Reyhaneh Ebrahimi
 >
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<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 
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>   
WIEN2k: http://www.wien2k.at <http://www.wien2k.at>

WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
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<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] ELF

2022-10-21 Thread reyhaneh ebrahimi

Dear Prof. Blaha

Thank you very much for your useful and prompt reply.

Please let me explain my question more clearly.

I am running the wien2k version 21.1 with ubuntu Linux operating system
(with version 5.4.0-47-generic), Fortran compiler, fftw-3.3.8, mpich-3.2,
libxc-5.0.0, and parallel_studio_xe_2020. The purpose of my calculations is
to calculate the ELF quantity for CeIn3. I attached my struct file in the “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”. I
used PBE-GGA as the XC potential. I also selected rkmax=7.0, Gmax=16.0, and
K-point=2000 (a mesh with 12 12 12 sizes) for my calculation. Then, I run
the PBE-GGA calculation using the following command:

runsp_lapw -p -so -in1ef -i 400 -cc 0.1

After the PBE-GGA calculation, I used the following commands in my
executable folder to calculate the ELF.

cp /…/SRC_templates/case.inm_tau ./CeIn3.inm_tau (I attached this file in “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”)

cp /…/SRC_templates/case.in5 ./CeIn3.in5 (I attached this file in “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”)

x lapw2 -tau -p -so -up

x lapw2 -tau -p -so -dn

x lcore -tau -p -so -up

x lcore -tau -p -so –dn

x mixer -tau

create_elf_lapw -up -VX_ELF

The following lines are written by wien2k after the create_elf_lapw -up
-VX_ELF

command line:

……….

Doing VX_TAU

VAL changed to TOT in pbe.in5

LAPW5 END

0.301u 0.016s 0:00.33 93.9% 0+0k 0+880io 0pf+0w

pbe.rho_VX_TAU and pbe.rho_onedim_VX_TAU have been created

Doing VX_TAUTF

 LAPW0 END

9.613u 0.168s 0:02.58 378.6%0+0k 0+12736io 0pf+0w

TOT changed to VAL in pbe.in5

LAPW5 END

1.987u 0.099s 0:00.57 363.1%0+0k 0+880io 0pf+0w

pbe.rho_VX_TAUTF and pbe.rho_onedim_VX_TAUTF have been created

Doing VX_TAUW

 LAPW0 END

9.477u 0.164s 0:02.53 380.6%0+0k 0+12736io 0pf+0w

TOT changed to VAL in pbe.in5

LAPW5 END

2.002u 0.080s 0:00.57 364.9%0+0k 0+880io 0pf+0w

pbe.rho_VX_TAUW and pbe.rho_onedim_VX_TAUW have been created

0.015u 0.003s 0:00.01 100.0%0+0k 0+320io 0pf+0w

STOP create_rho

pbe.rho and pbe.rho_onedim have been created for VX_ELF

I attached all of my output files i.e.,

CeIn3.rho

CeIn3.rho_VX_TAU

CeIn3.rho_VX_TAUTF

CeIn3.rho_VX_TAUW

CeIn3.output5

 in  “https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”.

Then we plot “CeIn3.rho” using xcrysden by “render pre-Calculated
Density”  option
in it. I attached our results “ceIn3_1” and “ceIn3_2” in png format in the “
https://www.mediafire.com/file/xiudgtwovkhfddj/CeIn3-files.zip/file”.

According to “[Wien] elf calculations ? (narkive.com)
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
should we also select 38 in “case.in0” and replace “NR2V” with “R2V” for
our ELF calculations?

Sincerely yours,

Reyhaneh Ebrahimi

On Fri, Oct 21, 2022 at 8:08 AM Peter Blaha 
wrote:

> The ELF is in case.rho.  Same format as a density plot with x lapw5.
> Use xcrysden (--help for syntax) for plotting.
>
> Am 21.10.2022 um 13:07 schrieb reyhaneh ebrahimi:
> > Dear WIEN2K users,
> >
> > I would like to compare the electron localization function (ELF) of my
> > compound using PBE-GGA and PBE-GGA+U. According to section 5.10.13 of
> > the WIEN2k-V21.1 userguide, the ELF can be calculated using the
> > “create_elf _lapw” command. But when we used this command after the
> > PBE-GGA calculation, the following sentence is written by WIEN2k code:
> >
> > “can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 -tau; x
> > lcore -tau; x mixer -tau”
> >
> > Therefore, we copied “case.inm_tau” and “case.in5” from our “SRC_
> > templates” folder and then executed the “lapw2, lcore and mixer” with
> > “-tau” switch.
> >
> > Then, we used the  “create_elf_lapw” command:
> >
> > create_elf -VX_ELF  -up
> >
> > Our outputs are:
> >
> > case.rho
> >
> > case.rho_VX_TAU
> >
> > case.rho_VX_TAUTF
> >
> >   case.rho_VX_TAUW
> >
> > Would you please help me which of the above files is the output for ELF?
> >
> > According “[Wien] elf calculations ? (narkive.com)
> > <
> https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”,
> should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF
> calculations, too?
> >
> > For PBE-GGA+U calculations, can we use the above method to find the
> > effect of U on the ELF? About “Re: [Wien] ELF calculation
> > (mail-archive.com)
> > <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”and
> “Re: [Wien] ELF calculation (mail-archive.com) <
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”,
> this seems that WIEN2k code can not calc

Re: [Wien] ELF

2022-10-21 Thread Peter Blaha


The ELF is in case.rho.  Same format as a density plot with x lapw5.
Use xcrysden (--help for syntax) for plotting.

Am 21.10.2022 um 13:07 schrieb reyhaneh ebrahimi:

Dear WIEN2K users,

I would like to compare the electron localization function (ELF) of my 
compound using PBE-GGA and PBE-GGA+U. According to section 5.10.13 of 
the WIEN2k-V21.1 userguide, the ELF can be calculated using the 
“create_elf _lapw” command. But when we used this command after the 
PBE-GGA calculation, the following sentence is written by WIEN2k code:


“can be created by: cp /……./SRC_templates/case.inm_tau; x lapw2 -tau; x 
lcore -tau; x mixer -tau”


Therefore, we copied “case.inm_tau” and “case.in5” from our “SRC_ 
templates” folder and then executed the “lapw2, lcore and mixer” with 
“-tau” switch.


Then, we used the  “create_elf_lapw” command:

create_elf -VX_ELF  -up

Our outputs are:

case.rho

case.rho_VX_TAU

case.rho_VX_TAUTF

  case.rho_VX_TAUW

Would you please help me which of the above files is the output for ELF?

According “[Wien] elf calculations ? (narkive.com) 
<https://wien.zeus.theochem.tuwien.ac.narkive.com/J7NvVSMs/elf-calculations>”, should we select 38 in case.in0 and replace NR2V by R2Vfor our ELF calculations, too?


For PBE-GGA+U calculations, can we use the above method to find the 
effect of U on the ELF? About “Re: [Wien] ELF calculation 
(mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17524.html>”and “Re: [Wien] ELF calculation (mail-archive.com) <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17550.html>”, this seems that WIEN2k code can not calculate the ELF for PBE-GGA+U calculations. If this matter is true, would you please help me to find a way to calculate the ELF for PBE-GGA+U calculations using different values of U.


About “Re: [Wien] ELF calculation (mail-archive.com) 
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17528.html>”, It seems that using CRITIC2 code we can calculate the ELF after PBE-GGA+U calculations. Is it correct? If Yes, would you please, guide me how can I calculate the ELF after PBE-GGA+U calculationsin WIEN2k code using critic2 code?


Thank you very much,

Sincerely yours,

Reyhaneh Ebrahimi


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] ELF calculation

2018-06-11 Thread tran


Having tau in a file similar to case.clmsum can not be done
that easily because:

1) case.vrespsum is not the complete tau. The complete tau is calculated
only in lapw0.

2) lapw0 can write tau in a file (case.r2v), but this option "tau" was
not yet implemented in WIEN2K_13 (but this would be very easy to do it).
Furthermore, case.r2v does not use the
same convention as case.clmsum, but the one from case.clmval
(I don't know if critic2 can work with both conventions).

3) Even by solving problems 1) and 2), the tau would be incorrect
for PBE+U.

F. Tran


On Monday 2018-06-11 14:48, Laurence Marks wrote:


Date: Mon, 11 Jun 2018 14:48:30
From: Laurence Marks 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] ELF calculation

Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you are using the correct normalizations.

If, somehow, you want critic2 to do something with it then you need to
create case.inm_vresp (just copy from case.inm) and run a single iteration
with a converged density to create the relevant case.vrespsum/up/dn files.

On Mon, Jun 11, 2018 at 6:54 AM, Gavin Abo  wrote:

 At
 https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt,
 there is:

 * meta-GGA: xc(rho,grad,lapl,tau,idx)

 where rho is the electron density expression, grad is its
 gradient, lapl is its Laplacian and tau is the kinetic energy
 density

 In the WIEN2k 17.1 usersguide, there is on page 62 in the
 section "5.1.1 Main execution script (x lapw)":

 -vresp-> runs lapw2/mixer and creates case.vrespval/sum
 (TAU/meta-GGA)

 The WIEN2k updates page [
 http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] has:

 VERSION_16.1: 1.12.2016

 SRC_lapw0: new GGA and meta-GGA functionals

 So maybe the kinetic energy density can be created using the
 -vresp switch.  However, it looks like it may not be possible
 with WIEN2k 13.1 as it looks like the meta-GAA was not
 implemented until WIEN2k 16.1.

 Might as well upgrade to WIEN2k 17.1 if that is the case, or
 perhaps to avoid many WIEN2k 17.1 patches [
 https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ], wait
 until WIEN2k 18 is released [
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17501.html
 ].

 On 6/11/2018 4:56 AM, Bon, Marta wrote:

Tau is the kinetic energy density. It should be possible to print it out wit
h Wien2K (but I don't understand how).
I think with lapw0, but again I am stuck with the preparation of the case.in
0 file.


Marta





--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D:
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender
equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A

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Re: [Wien] ELF calculation

2018-06-11 Thread Laurence Marks

Meta GGA's have been in Wien2k for I think at least a decade.

What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you are using the correct normalizations.

If, somehow, you want critic2 to do something with it then you need to
create case.inm_vresp (just copy from case.inm) and run a single iteration
with a converged density to create the relevant case.vrespsum/up/dn files.

On Mon, Jun 11, 2018 at 6:54 AM, Gavin Abo  wrote:

> At https://github.com/aoterodelaroza/critic2/blob/
> master/doc/user-guide.txt
> ,
> there is:
>
> * meta-GGA: xc(rho,grad,lapl,tau,idx)
>
> where rho is the electron density expression, grad is its gradient, lapl
> is its Laplacian and tau is the kinetic energy density
> In the WIEN2k 17.1 usersguide, there is on page 62 in the section "5.1.1
> Main execution script (x lapw)":
>
> -vresp-> runs lapw2/mixer and creates case.vrespval/sum (TAU/meta-GGA)
>
> The WIEN2k updates page [ http://susi.theochem.tuwien.
> ac.at/reg_user/updates/
> 
> ] has:
>
> *VERSION_16.1: 1.12.2016 *
>
> SRC_lapw0: new GGA and meta-GGA functionals
>
> So maybe the kinetic energy density can be created using the -vresp
> switch.  However, it looks like it may not be possible with WIEN2k 13.1 as
> it looks like the meta-GAA was not implemented until WIEN2k 16.1.
>
> Might as well upgrade to WIEN2k 17.1 if that is the case, or perhaps to
> avoid many WIEN2k 17.1 patches [ https://github.com/gsabo/
> WIEN2k-Patches/tree/master/17.1
> 
> ], wait until WIEN2k 18 is released [ https://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/msg17501.html
> 
> ].
>
> On 6/11/2018 4:56 AM, Bon, Marta wrote:
>
> Tau is the kinetic energy density. It should be possible to print it out with 
> Wien2K (but I don't understand how).
> I think with lapw0, but again I am stuck with the preparation of the case.in0 
> file.
>
>
> Marta
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] ELF calculation

2018-06-11 Thread Gavin Abo

At 
https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt, 
there is:


* meta-GGA: xc(rho,grad,lapl,tau,idx)

where rho is the electron density expression, grad is its gradient, lapl 
is its Laplacian and tau is the kinetic energy density


In the WIEN2k 17.1 usersguide, there is on page 62 in the section "5.1.1 
Main execution script (x lapw)":


-vresp-> runs lapw2/mixer and creates case.vrespval/sum (TAU/meta-GGA)

The WIEN2k updates page [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ] has:


*VERSION_16.1: 1.12.2016 *

SRC_lapw0: new GGA and meta-GGA functionals

So maybe the kinetic energy density can be created using the -vresp 
switch.  However, it looks like it may not be possible with WIEN2k 13.1 
as it looks like the meta-GAA was not implemented until WIEN2k 16.1.


Might as well upgrade to WIEN2k 17.1 if that is the case, or perhaps to 
avoid many WIEN2k 17.1 patches [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ], wait until 
WIEN2k 18 is released [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17501.html 
].


On 6/11/2018 4:56 AM, Bon, Marta wrote:

Tau is the kinetic energy density. It should be possible to print it out with 
Wien2K (but I don't understand how).
I think with lapw0, but again I am stuck with the preparation of the case.in0 
file.


Marta


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Re: [Wien] ELF calculation

2018-06-11 Thread Bon, Marta

Tau is the kinetic energy density. It should be possible to print it out with 
Wien2K (but I don't understand how).
I think with lapw0, but again I am stuck with the preparation of the case.in0 
file.


Marta

> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Monday, June 11, 2018 12:48 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
> 
> * Bon, Marta  [2018-06-11 10:09:37 +]:
> > If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
> >
> > Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
> >
> > This is the section in the Critic2 manual for the ELF calculation:
> >
> > load rho.clmsum
> > load tau.clmsum
> > load as "0.348282306469781*$1^(-5/3)" n1 n2 n3
> > load as "0.125 * $g1^2 / $1" n1 n2 n3
> > load as "$1^(5/3) * ($2 - $4)" n1 n2 n3
> > load as "1/(1+$5^2)" n1 n2 n3
> > cube grid field 6 file elf.cube
> >
> > where n1, n2 and n3 are the number of points in the new grid.
> >
> Marta,
> 
> The load orders in critic2 are exactly that: load the files written by
> ither codes. In this case wien2k is the creator of data and critic2 uses
> the data. In our jargon (QTAIM speak) rho is the electron density, but I
> don't recognize right now what is tau for. Maybe are you trying to use
> \eta (the ELF common designation)?
> 
> With the "load as" orders you are manipilating algrebraically the
> properties. The $1 designates the data first read in (rho in your case)
> and (n1,n2,n3) defines the new grid you want to create with your data.
> 
> Alberto Otero-de-la-Roza is the genial programmer of the new capacities
> of critic2. He may add to my answer.
> 
> Good luck using critic,
>   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: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  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

2018-06-11 Thread Víctor Luaña Cabal

* Bon, Marta  [2018-06-11 10:09:37 +]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic 
> energy density).
> 
> Is there anyone that can tell me how to print this quantity out? (Wien2K v. 
> 13.1 PBE+U calculation).
> 
> This is the section in the Critic2 manual for the ELF calculation:
> 
> load rho.clmsum
> load tau.clmsum
> load as "0.348282306469781*$1^(-5/3)" n1 n2 n3
> load as "0.125 * $g1^2 / $1" n1 n2 n3
> load as "$1^(5/3) * ($2 - $4)" n1 n2 n3
> load as "1/(1+$5^2)" n1 n2 n3
> cube grid field 6 file elf.cube
> 
> where n1, n2 and n3 are the number of points in the new grid. 
> 
Marta,

The load orders in critic2 are exactly that: load the files written by
ither codes. In this case wien2k is the creator of data and critic2 uses
the data. In our jargon (QTAIM speak) rho is the electron density, but I
don't recognize right now what is tau for. Maybe are you trying to use
\eta (the ELF common designation)?

With the "load as" orders you are manipilating algrebraically the
properties. The $1 designates the data first read in (rho in your case)
and (n1,n2,n3) defines the new grid you want to create with your data.

Alberto Otero-de-la-Roza is the genial programmer of the new capacities
of critic2. He may add to my answer.

Good luck using critic,
  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

2018-06-11 Thread Bon, Marta

If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic 
energy density).

Is there anyone that can tell me how to print this quantity out? (Wien2K v. 
13.1 PBE+U calculation).

This is the section in the Critic2 manual for the ELF calculation:

load rho.clmsum
load tau.clmsum
load as "0.348282306469781*$1^(-5/3)" n1 n2 n3
load as "0.125 * $g1^2 / $1" n1 n2 n3
load as "$1^(5/3) * ($2 - $4)" n1 n2 n3
load as "1/(1+$5^2)" n1 n2 n3
cube grid field 6 file elf.cube

where n1, n2 and n3 are the number of points in the new grid. 



Thank you very much
And sorry for the tons of mails, but this calculation is crucial for my work.


Best

Marta



> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Fecher, Gerhard
> Sent: Wednesday, June 06, 2018 7:11 PM
> To: A Mailing list for WIEN2k users
> Subject: 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 <http://www.escb2oviedo.com/en/>
> and sending abstracts to Sagamore-2018 ends this friday:
> <http://www.sagamore2018.ca/abstract-submission/>.
> 
> 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: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  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.

Re: [Wien] ELF calculation

2018-06-10 Thread Laurence Marks

One comment about the "discontinuities" at the RMT.

There is one standard contributor, which is from the APW gradient change.
You can check with the RMTCheck (unsupported addition), and improve upon it
with RKMAX etc.

There is one additional contributor which is (I think) not so widely known.
In many places within Wien2k potential and charge is partitioned between
the part inside the RMT and that outside by integrations with a finite
Fourier expansion. The finite expansion leads to Gibb's oscillations, and
if the RMTs are very close they can overlap and lead to (minor) problems.

On Wed, Jun 6, 2018 at 12:11 PM, Fecher, Gerhard 
wrote:

> 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 <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__www.escb2oviedo.com_en_=DwIFAw=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
> bKUGhwJ3g2ZYm6XbU44rZMTiyUWBB6_mG5kU2CViOyo=uTwMmgJLKL-vpVpI1p-
> mhMVWxqyf2vPBiwQDRO85rbs=>
> and sending abstracts to Sagamore-2018 ends this friday:
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.sagamore2018.ca_
> abstract-2Dsubmission_=DwIFAw=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
> bKUGhwJ3g2ZYm6XbU44rZMTiyUWBB6_mG5kU2CViOyo=Rb0W90v_
> K851r7hOE8iRAf-o30KMvov5VT_RugWrbDA=>.
>
> 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: <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__azufre.quimica.uniovi.es_=DwIFAw=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=
> bKUGhwJ3g2ZYm6XbU44rZMTiyUWBB6_mG5kU2CViOyo=1PURS445dR_w67fafxEOSp9dnd_
> U

Re: [Wien] ELF calculation

2018-06-06 Thread 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 <http://www.escb2oviedo.com/en/>
and sending abstracts to Sagamore-2018 ends this friday:
<http://www.sagamore2018.ca/abstract-submission/>.

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: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] ELF calculation

2018-06-06 Thread 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 <http://www.escb2oviedo.com/en/>
and sending abstracts to Sagamore-2018 ends this friday:
<http://www.sagamore2018.ca/abstract-submission/>.

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: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
 git-hub:   <https://github.com/aoterodelaroza>
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] ELF calculation

2018-06-06 Thread 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 <http://www.escb2oviedo.com/en/>
> and sending abstracts to Sagamore-2018 ends this friday:
> <http://www.sagamore2018.ca/abstract-submission/>.
> 
> 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: <http://azufre.quimica.uniovi.es/>
>  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ=es>
>  git-hub:   <https://github.com/aoterodelaroza>
>  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

2018-06-06 Thread 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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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Re: [Wien] ELF calculation

2018-06-06 Thread 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

2018-06-06 Thread 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

2018-06-06 Thread 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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> 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

2018-06-06 Thread 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

2018-06-06 Thread 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

2018-06-06 Thread 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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Re: [Wien] elf calculations ?

2014-07-09 Thread Sebastien Petit


Dear,

Thank you for these informations.
I will test the elf calculations and will give the results.
S. Petit



Le 08/07/2014 10:40, t...@theochem.tuwien.ac.at a écrit :

Hi,

In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a few other quantities that can be selected for plotting
after a converged SCF calculation.

For instance, for IGRAD=38, vxu and vxd contain tau_KS-tau_W (to be
used ONLY after a converged PBE calculation with case.inm_vresp
from SRC_templates present in the directory).
If you want the ELF, you have to modify the block for IGRAD=38.

The procedure (after the PBE SCF calculation is finished) is to select
38 in case.in0 and replace NR2V by R2V such that the quantity is
written in case.r2v(dn). Then, execute x lapw0 and case.r2v(dn)
contains tau_KS-tau_W (or ELF). Then you can use lapw5 to generate the
quantity on a 3D uniform mesh.

In the past we already plotted the ELF function, but there was the
problem of quite large discontinuity at the sphere bondaries.

F. Tran

On Tue, 1 Jul 2014, Sebastien Petit wrote:


Dear,

I would like to know if it is possible to extract ELF values from a 
wien2k calculations.
In fact, I would like to use the program named  critic2 in order to 
identify the critical

points of this function after a wien2k calculation.

If the direct calculation is not possible, do you know where the 
kinetic energy
density $\tau(\vec{r})$ is saved ? It is one of the ingredient of ELF 
and I think that wien2k

has to calculate this quantity for mBJ functionals.

Thanks for your help

Sebastien Petit


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--
-
Dr. Sebastien Petit,
CRISMAT UMR 6508 UCBN-CNRS-ENSICAEN
6, Boulevard du Marechal Juin
14050 Caen Cedex 4
France
Tél : 33 2 31 45 26 12
Fax : 33 2 31 95 16 00
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Re: [Wien] elf calculations ?

2014-07-08 Thread tran


Hi,

In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a few other quantities that can be selected for plotting
after a converged SCF calculation.

For instance, for IGRAD=38, vxu and vxd contain tau_KS-tau_W (to be
used ONLY after a converged PBE calculation with case.inm_vresp
from SRC_templates present in the directory).
If you want the ELF, you have to modify the block for IGRAD=38.

The procedure (after the PBE SCF calculation is finished) is to select
38 in case.in0 and replace NR2V by R2V such that the quantity is
written in case.r2v(dn). Then, execute x lapw0 and case.r2v(dn)
contains tau_KS-tau_W (or ELF). Then you can use lapw5 to generate the
quantity on a 3D uniform mesh.

In the past we already plotted the ELF function, but there was the
problem of quite large discontinuity at the sphere bondaries.

F. Tran

On Tue, 1 Jul 2014, Sebastien Petit wrote:


Dear,

I would like to know if it is possible to extract ELF values from a wien2k 
calculations.
In fact, I would like to use the program named  critic2 in order to identify 
the critical

points of this function after a wien2k calculation.

If the direct calculation is not possible, do you know where the kinetic 
energy
density $\tau(\vec{r})$ is saved ? It is one of the ingredient of ELF and I 
think that wien2k

has to calculate this quantity for mBJ functionals.

Thanks for your help

Sebastien Petit


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