Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

[delamora]

hx is hexagonal x


De: Wien  en nombre de shamik 
chakrabarti 
Enviado: domingo, 28 de abril de 2024 08:40 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

It is asking for specifying hx,hy,hzwhat are these?

On Sun, 28 Apr 2024 at 20:06, delamora 
mailto:delam...@unam.mx>> wrote:
Use the command;
hex2rhomb
hexagonal to rhombohedral

De: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de shamik chakrabarti 
mailto:shamik15041...@gmail.com>>
Enviado: domingo, 28 de abril de 2024 08:00 a. m.
Para: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Asunto: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

Dear Wien2k users,

   I want to simulate properties of LiNiO2. However, adopting the 
structure (file attached) by bringing it into rhombohedral axis in Vesta, when 
I copy the cif file into the working directory & converting it into a struct 
file, after save structure, it complains about

" positions must be specified in rhombohedral coordinates!"

Please guide.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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

Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

[delamora]

Use the command;
hex2rhomb
hexagonal to rhombohedral

De: Wien  en nombre de shamik 
chakrabarti 
Enviado: domingo, 28 de abril de 2024 08:00 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

Dear Wien2k users,

   I want to simulate properties of LiNiO2. However, adopting the 
structure (file attached) by bringing it into rhombohedral axis in Vesta, when 
I copy the cif file into the working directory & converting it into a struct 
file, after save structure, it complains about

" positions must be specified in rhombohedral coordinates!"

Please guide.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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

Re: [Wien] ABNiO_4

[delamora]

Thank you Professor Marks and Professor Blaha,
A mentioned before I ran these two systems
--
Graphene + M
ABNiO4
--
but this time I ran them
First without "-min"
then with "-min"
--
For
Graphene + M
it took many cycles, but  it finally converged.
The same for
ABNiO4
but it took many more cycles, more than 500, fortunately it took 1 min each 
cycle
This time the forces did nor oscillate.

Pablo

De: Wien  en nombre de Peter Blaha 



A structure optimization of a magnetic structure with several TM atoms
may take many iterations.

You should probably start out with a normal

runsp -fc 2 -orb -p  -i 80   (it may not converge in 40 cycles ?).

Then inspect the forces. How large are they ? If they are larger than 5
mRy/bohr, it is probably worth to optimize the structure and you restart
the runsp command using  -min

After a couple of cycles investigate   :ENE and :FR
both quantities should go down slowly, but expect jumps, etc.
As I said before, it may take even a couple of 100 cycles in a bad case.

___
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] ABNiO_4

[delamora]

Dear WIEN2k community,
I am working a
ABNiO4

where A and B share the same site, so I put A in two sites and B in the other 
two sites. Since A and B have different sizes I have to minimize the structure.
***nohup runsp -orb -min -fc 1 -p -NI &
In this case I also see oscillations of the forces.
Here are the forces of the last iteration;

ABNiO4.scf::FGL001:   1.ATOM 0.0 0.0
89.369305586 total forces
ABNiO4.scf::FGL002:   2.ATOM 0.0 0.0  
-253.427240886 total forces
ABNiO4.scf::FGL003:   3.ATOM 0.0 0.0
32.087849035 total forces
ABNiO4.scf::FGL004:   4.ATOM 0.0 0.0
99.761608403 total forces
ABNiO4.scf::FGL005:   5.ATOM 0.0 0.0  
-120.437642031 total forces
ABNiO4.scf::FGL006:   6.ATOM 0.0 0.0
23.840739934 total forces
ABNiO4.scf::FGL007:   7.ATOM 0.0 0.0   
-60.926691968 total forces
ABNiO4.scf::FGL008:   8.ATOM 0.0 0.0
22.195104724 total forces
ABNiO4.scf::FGL009:   9.ATOM 0.0 0.0
20.766471668 total forces
ABNiO4.scf::FGL010:  10.ATOM 0.0 0.0
-5.722578633 total forces
ABNiO4.scf::FGL011:  11.ATOM 0.0 0.0
14.621551816 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
153.431946551 total forces
-
Here are the force of the atom 12 in iterations;
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-64.465764131 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-41.781609892 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-27.247532095 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
31.011050339 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
24.821461776 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
-7.745121027 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-12.782219090 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
24.338729371 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0
-3.622094674 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-13.464840283 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-44.338512354 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-43.360101483 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-42.603280808 total forces
ABNiO4.scf::FGL012:  12.ATOM 0.0 0.0   
-78.672058990 total forces
--
As it can be seen the system the ninimization does not seems to work, the 
forces oscilate.
In this case, compared with the "Graphene + M" case, there are no Van der Waals 
forces.

Saludos

Pablo

De: Wien  en nombre de Lyudmila 
Dobysheva via Wien 
Enviado: sábado, 9 de marzo de 2024 08:30 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Cc: Lyudmila Dobysheva 
Asunto: Re: [Wien] Graphene + M

08.03.2024 21:26, delamora wrote:
> I am trying to add atoms on top of graphene.
> Since it is a weak bond I need to use Non Local Van der Waals functional
> so I add Grafeno-M.innlvdw
> and run
> nohup run -p -nlvdw -NI &
> and then
> nohup run -p -nlvdw -NI -min -fc 1 &
> What happens is that the forces start to increase, so I run
> nohup run -p -nlvdw -NI &
> and when I run
> nohup run -p -nlvdw -NI -min -fc 1 &
> the forces are small again, but they increase again, and so on.

It's not quite clear: forces start to increase and move the atom further
from the atomic plain of carbon?
What happens next? There should be a minimum force in the center between
the planes and the second=third place close to the plane. Or the atom
tends to enter the carbon plane?
What is distance between the planes?
Where is the starting position of the added atom?
I'd start from usual calculation, without nlvdw. And then repeat with nlvdw.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

[Wien] Graphene + M

[delamora]

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -p -nlvdw -NI &
and then
nohup run -p -nlvdw -NI -min -fc 1 &
What happens is that the forces start to increase, so I run
nohup run -p -nlvdw -NI &
and when I run
nohup run -p -nlvdw -NI -min -fc 1 &
the forces are small again, but they increase again, and so on.
Is there a way so that the forces do not increase?
Should I modify
Grafeno-M.inM

Saludos

Pablo


___
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

Re: [Wien] Graphene + M

[delamora]

Thank you Professor Marks,
If I use "-min" without "so", the results are good?
Can I use the other option "min_lapw" with"so"?

Saludos

Pablo

De: Wien  en nombre de Laurence Marks 

Enviado: miércoles, 21 de febrero de 2024 12:29 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Graphene + M

You cannot use -min for atoms for which you have -so as the forces in -so are 
incorrect. The only time you can combine the two is if the atom(s) for which 
you are adding -so cannot move.

--
Professor Laurence Marks (Laurie)
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
https://scholar.google.com/citations?user=zmHhI9gJ=en
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Thu, Feb 22, 2024, 00:37 delamora 
mailto:delam...@unam.mx>> wrote:

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -so -p -nlvdw -NI -min -fc 1 &
What happens is that when M is above C the system converges.
But if M it is put above the C hexagon, then M migrates from one hexagon to the 
next, and continues migrating.
I was expecting it to stop and stabilize above the center of the C hexagon.

Saludos

Pablo
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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] Graphene + M

[delamora]

Dear WIEN2k community
I am trying to add atoms on top of graphene.
Since it is a weak bond I need to use Non Local Van der Waals functional
so I add
Grafeno-M.innlvdw
and run
nohup run -so -p -nlvdw -NI -min -fc 1 &
What happens is that when M is above C the system converges.
But if M it is put above the C hexagon, then M migrates from one hexagon to the 
next, and continues migrating.
I was expecting it to stop and stabilize above the center of the C hexagon.

Saludos

Pablo
___
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

Re: [Wien] NbNiO3 antiferromagnetic

[delamora]

Thank you Dr. Blaha
It worked fine.

Pablo

De: Wien  en nombre de Peter Blaha 

Enviado: sábado, 3 de febrero de 2024 02:47 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] NbNiO3 antiferromagnetic

Hi,

I can confirm the problem. It is funny that this has never been reported
before.

The reason for the crash is that the program   orb  requires the atoms
sorted in ascending order. The init_orb script gives:

  1 4 0nmod, natorb, ipt
PRATT   1.0
1  1 3  index of atom, number of l, l
8  1 3  index of atom, number of l, l
2  1 2  index of atom, number of l, l
3  1 2  index of atom, number of l, l
...

but in order to work properly it should be

  1 4 0nmod, natorb, ipt
PRATT   1.0
1  1 3  index of atom, number of l, l
2  1 2  index of atom, number of l, l
3  1 2  index of atom, number of l, l
8  1 3  index of atom, number of l, l
...

Edit case.indm and inorb and sort the atoms properly (don't forget also
to sort the U values).

PS: rm *.dmat* *.vorb*

Regards




Am 03.02.2024 um 03:31 schrieb delamora:
> Dear WIEN2k users;
> I am calculating NdNiO3
> I did a ferromagnetic calculation without any problems.
> I wanted to calculate the antiferromagnetic case, so I splited the 4 Nd
> positions into 2 up and 2 dn, and when I ran the system, I had a problem;
> In the second cycle, when the 'orb -up' was executed, the system
> stopped, and I found that NdNiO3.vorbup contained only 1 line, when it
> should have many lines.
> Any suggestion?
>
> Pablo
>
> ___
> 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

--
--
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
-
___
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
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] NbNiO3 antiferromagnetic

[delamora]

Dear WIEN2k users;
I am calculating NdNiO3
I did a ferromagnetic calculation without any problems.
I wanted to calculate the antiferromagnetic case, so I splited the 4 Nd 
positions into 2 up and 2 dn, and when I ran the system, I had a problem;
In the second cycle, when the 'orb -up' was executed, the system stopped, and I 
found that NdNiO3.vorbup contained only 1 line, when it should have many lines.
Any suggestion?

Pablo


NdNiO3.struct
Description: NdNiO3.struct


NdNiO3.inorb
Description: NdNiO3.inorb


NdNiO3.vorbup
Description: NdNiO3.vorbup
___
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

Re: [Wien] DOS energy range

[delamora]

Thank you, I changed the energy range in
case.int
and it worked

Pablo

Did you also change the energy range in case.int ???

Did you rerun x lapw1; x lapw2 -qtl;  x tetra
AFTER you changed the case.in1 file ?


Am 07.11.2023 um 01:15 schrieb delamora:
> Dear WIEN2k community,
> To enlarge the DOS energy range, one has to enlarge the "de" in case.in1
> 
> K-VECTORS FROM UNIT:4   -9.01.533   emin / de (emax=Ef+de) /
> nband
>
> de; 1.5 => 4.5
> ---
> but the range increases to
> "min" -12eV, max 7eV
> is there a way to have
> "min" -20eV, max 20eV
> 
> I tried
> de; 1.5 => 4.5 => 20.5
> for Fe and does not increase
>
> Saludos
>
> Pablo
>
> ___
> 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

--
--
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
-
___
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
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] DOS energy range

[delamora]

Dear WIEN2k community,
To enlarge the DOS energy range, one has to enlarge the "de" in case.in1

K-VECTORS FROM UNIT:4   -9.01.533   emin / de (emax=Ef+de) / nband

de; 1.5 => 4.5
---
but the range increases to
"min" -12eV, max 7eV
is there a way to have
"min" -20eV, max 20eV

I tried
de; 1.5 => 4.5 => 20.5
for Fe and does not increase

Saludos

Pablo
___
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

Re: [Wien] XCrySDen

[delamora]

Dear Tone,
You said;
"This annoying issue will be fixed in the next release"
I feel that this issue is not with XCrySDen but with "linux fedora 6.4.7"
Tanks again

Pablo

Thank you,
I updated my linux fedora;

with
linux fedora 6.2.15
there is no problem

but
with
linux fedora 6.4.7
the letters are quite small
-
Linux fedora 6.2.15-100.fc36.x86_64 #1 SMP PREEMPT_DYNAMIC Thu May 11 16:51:53 
UTC 2023 x86_64 x86_64 x86_64 GNU/Linux

 > Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27
> 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux


De: Wien  en nombre de Tone Kokalj 

Enviado: jueves, 17 de agosto de 2023 04:10 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] XCrySDen

Dear Pablo,

You only upgraded the OS, or you got a new computer with a high screen
resolution, such as Quad HD (2,560×1,440) or Ultra HD (3,840×2,160).
For such high resolutions, xcrysden appearance is indeed awkward (too
small). This annoying issue will be fixed in the next release.

Best regards,
Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia

On Wed, 2023-08-09 at 18:36 +, delamora wrote:
> I am having problems with XCrySDen; the figures and the letters are
> very small.
> I have the Fedora Linux;
> ---
> Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27
> 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
> ---
> In earlier versions I did not have this problem
>
> Saludos
>
> Pablo
> ___
> 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
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
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] XCrySDen

[delamora]

Thank you,
I updated my linux fedora;

with
linux fedora 6.2.15
there is no problem

but
with
linux fedora 6.4.7
the letters are quite small
-
Linux fedora 6.2.15-100.fc36.x86_64 #1 SMP PREEMPT_DYNAMIC Thu May 11 16:51:53 
UTC 2023 x86_64 x86_64 x86_64 GNU/Linux

 > Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27
> 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux


De: Wien  en nombre de Tone Kokalj 

Enviado: jueves, 17 de agosto de 2023 04:10 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] XCrySDen

Dear Pablo,

You only upgraded the OS, or you got a new computer with a high screen
resolution, such as Quad HD (2,560×1,440) or Ultra HD (3,840×2,160).
For such high resolutions, xcrysden appearance is indeed awkward (too
small). This annoying issue will be fixed in the next release.

Best regards,
Tone
--
Jožef Stefan Institute, Ljubljana, Slovenia

On Wed, 2023-08-09 at 18:36 +, delamora wrote:
> I am having problems with XCrySDen; the figures and the letters are
> very small.
> I have the Fedora Linux;
> ---
> Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27
> 19:56:37 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
> ---
> In earlier versions I did not have this problem
>
> Saludos
>
> Pablo
> ___
> 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
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
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] XCrySDen

[delamora]

I am having problems with XCrySDen; the figures and the letters are very small.
I have the Fedora Linux;
---
Linux fedora 6.4.7-100.fc37.x86_64 #1 SMP PREEMPT_DYNAMIC Thu Jul 27 19:56:37 
UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
---
In earlier versions I did not have this problem

Saludos

Pablo
___
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

Re: [Wien] WIEN2k 23.2

[delamora]

Gracias, Thank you, I will check it.

Pablo


There is a brief mention on p71 of the UG, which is a bit condensed. So, some 
details.

As has been stated many times on this list, the appropriate RKMAX depends upon 
the RMT & the desired accuracy. In addition, the k-mesh should be that which 
gives an appropriate density in reciprocal space. Also gmax should be different 
for small RMTs such as H.

The new init_lapw in the default batch mode attempts to set reasonable numbers 
by checking the RMTs and the cell size. You can adjust this using -prec X as 
described in the UG.

The old 7 & 1000 was never "right".

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Mon, Jul 17, 2023, 13:43 delamora 
mailto:delam...@unam.mx>> wrote:
In this version there are changes, where I can find about them?
For example, in
Gd_1.25 Sr_0.75 Ni O_4
after "init" I got

R-MT*K-MAX=5.96

GdSrNiO4-3.klist;
1   2   2   7  28  8.0 -7.0  1.5   147 k, div: (  7 
 7  2)
 2 2 6 728  8.0

161414 728  2.0
END

is 5.96 and 147 a good quality calculation?
Before I thought it was 7 and 1000

Saludos

Pablo
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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] WIEN2k 23.2

[delamora]

In this version there are changes, where I can find about them?
For example, in
Gd_1.25 Sr_0.75 Ni O_4
after "init" I got

R-MT*K-MAX=5.96

GdSrNiO4-3.klist;
1   2   2   7  28  8.0 -7.0  1.5   147 k, div: (  7 
 7  2)
 2 2 6 728  8.0

161414 728  2.0
END

is 5.96 and 147 a good quality calculation?
Before I thought it was 7 and 1000

Saludos

Pablo
___
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

Re: [Wien] running with Hubbard U

[delamora]

Thank you

De: Wien  en nombre de Laurence Marks 

Enviado: lunes, 17 de julio de 2023 12:32 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] running with Hubbard U

Yes, you just have to use the same U order.

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Mon, Jul 17, 2023, 13:30 delamora 
mailto:delam...@unam.mx>> wrote:
Thank you Prof Marks,
But what would happen if
Gd is in positions: 1, 2, 5
Ni is in position: 3, 4

Gd, Gd, Ni, Ni, Gd

Would it work?

Pablo

The atoms used have to be ordered from small to large. So 1,2,3,4 is OK, as is 
1,3,6,7. 1,3,7,6 won't work, as you have found out.

It has to do with how the relevant code is written in lapw1, lapw2 and orb (I 
don't think it matters for the mixer).

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Sun, Jul 16, 2023, 19:38 delamora 
mailto:delam...@unam.mx>> wrote:
Prof Blaha,
Thank again for your reply.
I found what was wrong;
In GdSrNiO4.struct the atoms are ordered;
Gd, Gd, Ni, Ni, O,...

and in
init_orb -orb
I put Gd first and Ni second, and I had no problem,
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
3  1 2
4  1 2
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.338   0  U J (Ry)
 0.338   0  U J (Ry)
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
-
here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni

but if I put Ni first and Gd second I got the problem I reported
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
3  1 2  index of atom, number of l, l
4  1 2  index of atom, number of l, l
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
 0.337   0  U J (Ry)
 0.337   0  U J (Ry)
-
here the atoms are not in order 3 Ni 4 Ni 1 Gd 2 Gd
and in this case it stops when it comes to run "orb" after "lapw0"

I am surprised that the atoms have to be placed in order in "init_orb -orb"
What would happen if the order of the atoms is
1 Gd 2 Ni 3 Ni 4 Gd
Would it work?
I have not tried.

Yours
Pablo de la Mora


Well, I'm afraid you made some error which we do not know since you never send 
us all your commands.


Eventually, edit $WIENROOT/runsp  and put -xf in the first line. This gives you 
a lot of output, but one can trace what happens towards the end and where it 
happens. (Eventually you also need to do this with $WIENROOT/x).


Am 12.07.2023 um 19:50 schrieb delamora:
Prof Blaha,
Thank for your reply;
 --

Did you check case.inorb and indmc ?

***yes, they seem fine


Check case.dmatup and dn.

***I do not know what to check, but they seem right


Can you use the grep command on the commandline ?

***yes


Am 12.07.2023 um 04:30 schrieb delamora:
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-
 LAPW0 END
grep: No existe correspondencia.
- => grep: there is no correspondence
just when it starts orb;

mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p


I am running the 23.2 version
the system has no inversion

Pablo




___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-



___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/

Re: [Wien] running with Hubbard U

[delamora]

Thank you Prof Marks,
But what would happen if
Gd is in positions: 1, 2, 5
Ni is in position: 3, 4

Gd, Gd, Ni, Ni, Gd

Would it work?

Pablo

The atoms used have to be ordered from small to large. So 1,2,3,4 is OK, as is 
1,3,6,7. 1,3,7,6 won't work, as you have found out.

It has to do with how the relevant code is written in lapw1, lapw2 and orb (I 
don't think it matters for the mixer).

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Sun, Jul 16, 2023, 19:38 delamora 
mailto:delam...@unam.mx>> wrote:
Prof Blaha,
Thank again for your reply.
I found what was wrong;
In GdSrNiO4.struct the atoms are ordered;
Gd, Gd, Ni, Ni, O,...

and in
init_orb -orb
I put Gd first and Ni second, and I had no problem,
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
3  1 2
4  1 2
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.338   0  U J (Ry)
 0.338   0  U J (Ry)
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
-
here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni

but if I put Ni first and Gd second I got the problem I reported
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
3  1 2  index of atom, number of l, l
4  1 2  index of atom, number of l, l
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
 0.337   0  U J (Ry)
 0.337   0  U J (Ry)
-
here the atoms are not in order 3 Ni 4 Ni 1 Gd 2 Gd
and in this case it stops when it comes to run "orb" after "lapw0"

I am surprised that the atoms have to be placed in order in "init_orb -orb"
What would happen if the order of the atoms is
1 Gd 2 Ni 3 Ni 4 Gd
Would it work?
I have not tried.

Yours
Pablo de la Mora


Well, I'm afraid you made some error which we do not know since you never send 
us all your commands.


Eventually, edit $WIENROOT/runsp  and put -xf in the first line. This gives you 
a lot of output, but one can trace what happens towards the end and where it 
happens. (Eventually you also need to do this with $WIENROOT/x).


Am 12.07.2023 um 19:50 schrieb delamora:
Prof Blaha,
Thank for your reply;
 --

Did you check case.inorb and indmc ?

***yes, they seem fine


Check case.dmatup and dn.

***I do not know what to check, but they seem right


Can you use the grep command on the commandline ?

***yes


Am 12.07.2023 um 04:30 schrieb delamora:
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-
 LAPW0 END
grep: No existe correspondencia.
- => grep: there is no correspondence
just when it starts orb;

mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p


I am running the 23.2 version
the system has no inversion

Pablo




___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-



___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo

Re: [Wien] running with Hubbard U

[delamora]

Prof Blaha,
Thank again for your reply.
I found what was wrong;
In GdSrNiO4.struct the atoms are ordered;
Gd, Gd, Ni, Ni, O,...

and in
init_orb -orb
I put Gd first and Ni second, and I had no problem,
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
3  1 2
4  1 2
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.338   0  U J (Ry)
 0.338   0  U J (Ry)
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
-
here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni

but if I put Ni first and Gd second I got the problem I reported
-
 1 4 0nmod, natorb, ipt
PRATT   1.0
3  1 2  index of atom, number of l, l
4  1 2  index of atom, number of l, l
1  1 3  index of atom, number of l, l
2  1 3  index of atom, number of l, l
  1   nsic 0..AMF, 1..SIC, 2..HFM
 0.257   0  U J (Ry)
 0.257   0  U J (Ry)
 0.337   0  U J (Ry)
 0.337   0  U J (Ry)
-
here the atoms are not in order 3 Ni 4 Ni 1 Gd 2 Gd
and in this case it stops when it comes to run "orb" after "lapw0"

I am surprised that the atoms have to be placed in order in "init_orb -orb"
What would happen if the order of the atoms is
1 Gd 2 Ni 3 Ni 4 Gd
Would it work?
I have not tried.

Yours
Pablo de la Mora


Well, I'm afraid you made some error which we do not know since you never send 
us all your commands.


Eventually, edit $WIENROOT/runsp  and put -xf in the first line. This gives you 
a lot of output, but one can trace what happens towards the end and where it 
happens. (Eventually you also need to do this with $WIENROOT/x).


Am 12.07.2023 um 19:50 schrieb delamora:
Prof Blaha,
Thank for your reply;
 --

Did you check case.inorb and indmc ?

***yes, they seem fine


Check case.dmatup and dn.

***I do not know what to check, but they seem right


Can you use the grep command on the commandline ?

***yes


Am 12.07.2023 um 04:30 schrieb delamora:
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-
 LAPW0 END
grep: No existe correspondencia.
- => grep: there is no correspondence
just when it starts orb;

mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p


I am running the 23.2 version
the system has no inversion

Pablo




___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-



___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-
___
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

Re: [Wien] running with Hubbard U

[delamora]

Prof Blaha,
Thank for your reply;
 --

Did you check case.inorb and indmc ?

***yes, they seem fine


Check case.dmatup and dn.

***I do not know what to check, but they seem right


Can you use the grep command on the commandline ?

***yes


Am 12.07.2023 um 04:30 schrieb delamora:
I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-
 LAPW0 END
grep: No existe correspondencia.
- => grep: there is no correspondence
just when it starts orb;

mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p


I am running the 23.2 version
the system has no inversion

Pablo




___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-
___
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] running with Hubbard U

[delamora]

I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
So I have the
struct file
then I initiate the calculation
then I run
init_orb -orb
So with this it should run correctly
so I put
nohup runsp -orb -p &
it stops at the second iteration, after lapw0;
-
 LAPW0 END
grep: No existe correspondencia.
- => grep: there is no correspondence
just when it starts orb;

mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
mar 11 jul 2023 20:06:00 CST> (x) orb -up -p


I am running the 23.2 version
the system has no inversion

Pablo

___
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] APW+lo orbitals

[delamora]

Dear Community,
When I have large Rmt >2.3 I get a message that I need to add lo (local 
orbitals), what I did was to reduce Rmt = 2.3, and the message disapeared.
I did this in order to avoid the addition of these orbitals, since I did not 
know how to include them.
Now I see that "lo" are important. What I do not see in the Usersguide 16.1 is 
how to add them.
What I noticed is that in the new WIEN2k 23.1 this is added with the "init".
Where I can find these details;
Are the "lo" included automatically in the new WIEN2k versión?
How can these "lo" be added?

Saludos

Pablo
___
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

Re: [Wien] DMFT

[delamora via Wien]

I tried the DFT+eDMFT but it seems that it is no longer compatible with Python3
This is what Kristjan Haule commented;
Unfortunately DFT+eDMFT is not yet available with Python3.
   Kristjan

So, are other options apart from TRIQS ?

Saludos

Pablo

Hi,

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

Best regards,
Sylwia



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

Re: [Wien] LDA+U

[delamora]

Prof. Blaha,

Thank you for your quick answer

Pablo

De: Wien  en nombre de Peter Blaha 

Enviado: viernes, 31 de marzo de 2023 11:14 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] LDA+U

The term "LDA+U" has historic reasons.
Of course you can use GGAs (or mGGA) + U.

Am 31.03.2023 um 19:02 schrieb delamora:
> WIEN2k community,
> The Hubbard U is related in the Usersguide as LDA+U, does it mean that
> it should be used with LDA and not with GGA?
>
> I have always used the Hubbard U with GGA (PBE)
>
> Pablo
>
> ___
> 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

--
--
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
-
___
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
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] LDA+U

[delamora]

WIEN2k community,
The Hubbard U is related in the Usersguide as LDA+U, does it mean that it 
should be used with LDA and not with GGA?

I have always used the Hubbard U with GGA (PBE)

Pablo
___
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] LDA+U

[delamora]

WIEN2k community,
The Hubbard U is related in the Usersguide as LDA+U, does it mean that it 
should be used with LDA and not with GGA?

Pablo
___
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

Re: [Wien] XCrySDen Version: 1.6.2

[delamora]

The only difference is
semishared => shared


De: Wien  en nombre de delamora 

Enviado: viernes, 24 de marzo de 2023 06:28 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: [Wien] XCrySDen Version: 1.6.2

Dear WIEN2k community
I am having trouble with XCrySDen, if I use;
  xcrysden-1.5.60-bin-semishared
I have no problem, but if I use
  xcrysden-1.6.2-bin-shared

+-+
|*|
|*   *|
|*  XCrySDen -- (X-Window) CRYstalline Structures and DENsities  *|
|*   = === =  ===*|
|*---*|
|*   *|
|*Anton Kokalj (tone.kok...@ijs.si)  *|
|*Jozef Stefan Institute, Ljubljana, Slovenia*|
|*   *|
|*Copyright (c) 1996--2019 by Anton Kokalj   *|
|*   *|
|*|
+-+

  Version: 1.6.2

  Please report bugs to: tone.kok...@ijs.si


  TERMS OF USE:
  -
  XCRYSDEN is released under the GNU General Public License.

  Whenever graphics generated by XCRYSDEN are used in scientific
  publications, it shall be greatly appreciated to include an explicit
  reference. The preferred form is the following:

  [ref] A. Kokalj, J. Mol. Graph. Model., Vol. 17, pp. 176-179, 1999.
Code available from http://www.xcrysden.org/.

XCRYSDEN_TOPDIR=/home/Programas/xcrysden-1.6.2-bin-shared
XCRYSDEN_SCRATCH=/home/pablo/xcrys_tmp

/home/Programas/xcrysden-1.6.2-bin-shared/bin/xcrys: error while loading shared 
libraries: libfftw3.so.3: cannot open shared object file: No such file or 
directory

-
For the
  xcrysden-1.5.60-bin-shared
I get the same answer, except for the line
 "Version: 1.6.2"

Saludos

Pablo


___
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] XCrySDen Version: 1.6.2

[delamora]

Dear WIEN2k community
I am having trouble with XCrySDen, if I use;
  xcrysden-1.5.60-bin-semishared
I have no problem, but if I use
  xcrysden-1.6.2-bin-shared

+-+
|*|
|*   *|
|*  XCrySDen -- (X-Window) CRYstalline Structures and DENsities  *|
|*   = === =  ===*|
|*---*|
|*   *|
|*Anton Kokalj (tone.kok...@ijs.si)  *|
|*Jozef Stefan Institute, Ljubljana, Slovenia*|
|*   *|
|*Copyright (c) 1996--2019 by Anton Kokalj   *|
|*   *|
|*|
+-+

  Version: 1.6.2

  Please report bugs to: tone.kok...@ijs.si


  TERMS OF USE:
  -
  XCRYSDEN is released under the GNU General Public License.

  Whenever graphics generated by XCRYSDEN are used in scientific
  publications, it shall be greatly appreciated to include an explicit
  reference. The preferred form is the following:

  [ref] A. Kokalj, J. Mol. Graph. Model., Vol. 17, pp. 176-179, 1999.
Code available from http://www.xcrysden.org/.

XCRYSDEN_TOPDIR=/home/Programas/xcrysden-1.6.2-bin-shared
XCRYSDEN_SCRATCH=/home/pablo/xcrys_tmp

/home/Programas/xcrysden-1.6.2-bin-shared/bin/xcrys: error while loading shared 
libraries: libfftw3.so.3: cannot open shared object file: No such file or 
directory

-
For the
  xcrysden-1.5.60-bin-shared
I get the same answer, except for the line
 "Version: 1.6.2"

Saludos

Pablo


___
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] compiling the WIEN2k 23.1 version

[delamora]

Dr. Laurence Marks, Dr. Fabien Tran;
I found what the problem is; I have an old Fedora Linux and I need to update it

Pablo


De: Wien  en nombre de 
fabien.t...@vasp.at 
Enviado: martes, 14 de marzo de 2023 02:42 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] compiling the WIEN2k 23.1 version

Do not forget to upgrade to WIEN2k_23.2, in particular for systems with
atoms having a cubic point group.

On 14.03.2023 18:07, delamora wrote:
> Thanks Prof. Marks,
>
>  I ran the simple Na BCC and I got
>
>   Cholesky INFO =   87
>
>  Then Lu Hex
>   Cholesky INFO =  136
>
>  also Cu FCC
>
>  Cholesky INFO =   28
>
>  So there is something wrong. Before I could run Na and Cu without
> problem.
>
>  I am not mixing 17.1 with 23.1, I just want to fix this problem
> before I go forward.
>
>  Pablo
>
> -
>
> De: Wien  en nombre de
> Laurence Marks 
> Enviado: lunes, 13 de marzo de 2023 10:46 p. m.
> Para: A Mailing list for WIEN2k users
> 
> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version
>
> This is 95% not an indication of something wrong with your computer.
> The error is indicating that the 87th row/column of your Hamiltonian
> is too similar to another, so the Cholesky decomposition is failing.
> This most often occurs if you have a mistake in your case.in1 file,
> where some of the linearization energies are too close. If you have a
> bad potential (density) I think it can also occur.
>
> However, without more information it is hard to guess more. Perhaps
> save the version that went wrong and recreate it. It may not be safe
> to mix an old 17.1 version and 23.1, as some formats have changed.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern
> University
> www.numis.northwestern.edu<http://www.numis.northwestern.edu> [3]
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
>
> On Mon, Mar 13, 2023, 23:33 delamora  wrote:
>
>> Prof Blaha,
>> Thank for your reply
>> When I ran the "siteconfig" it would run without stoping not
>> allowing me to compile the program, but now it does stop and it
>> allows me to compile
>>
>> But there is something wrong in my computer in the earlier 17.1
>> version
>>
>> I try to run a system and it stops just after LAPW0;
>> --
>>
>> [pablo@delamora Na-prueb]$ run
>> LAPW0 END
>> SECLR4 - Error
>> grep: lapw2*.error: No such file or directory
>>
>>> stop error
>> [pablo@delamora Na-prueb]$ more lapw1.error
>> Cholesky INFO =   87
>> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>> [pablo@delamora Na-prueb]$
>>
>> --
>> So what are these errors? It seems that
>>
>> Scalapack/LAPACK
>> has been corrupted
>>
>> Pablo
>>
>> -
>>
>> De: Wien  en nombre de
>> Peter Blaha 
>> Enviado: martes, 7 de marzo de 2023 06:13 a. m.
>> Para: wien@zeus.theochem.tuwien.ac.at
>> 
>> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version
>>
>>> I downloaded the WIEN2k 23.1 version
>>> I followed the instructions
>>>
>>> ..
>>>
>>> ./expand_lapw
>>>
>>> .siteconfig_lapw -update ../WIEN2k-21.1/
>>>
>>> but I did not compile it
>>> so I restarted the procedure from the begining and when I came to
>> this
>>> last command
>>>
>>> .siteconfig_lapw -update ../WIEN2k-21.1/
>>>
>>> it was executed in one step, but I could not compile the program
>>> So my question is how I compile it
>>
>> ?
>> You should come into the main menue of siteconfig. Then just press
>> R  (compile/recompile).
>>
>> Make sure that   ../WIEN2k-21.1   still contains proper WIEN2k_*
>> configuration files.
>>
>>>
>>> Pablo
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [1]
>>> SEARCH the MAILING-LIST at:
>>
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> [2]
>>
>> --
>>
> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-

[Wien] compiling the WIEN2k 23.1 version

[delamora]

Thanks Prof. Marks,

I ran the simple Na BCC and I got
 Cholesky INFO =   87

Then Lu Hex
 Cholesky INFO =  136

also Cu FCC
Cholesky INFO =   28

So there is something wrong. Before I could run Na and Cu without problem.
I am not mixing 17.1 with 23.1, I just want to fix this problem before I go 
forward.

Pablo


De: Wien  en nombre de Laurence Marks 

Enviado: lunes, 13 de marzo de 2023 10:46 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] compiling the WIEN2k 23.1 version

This is 95% not an indication of something wrong with your computer. The error 
is indicating that the 87th row/column of your Hamiltonian is too similar to 
another, so the Cholesky decomposition is failing. This most often occurs if 
you have a mistake in your case.in1 file, where some of the linearization 
energies are too close. If you have a bad potential (density) I think it can 
also occur.

However, without more information it is hard to guess more. Perhaps save the 
version that went wrong and recreate it. It may not be safe to mix an old 17.1 
version and 23.1, as some formats have changed.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Mon, Mar 13, 2023, 23:33 delamora 
mailto:delam...@unam.mx>> wrote:
Prof Blaha,
Thank for your reply
When I ran the "siteconfig" it would run without stoping not allowing me to 
compile the program, but now it does stop and it allows me to compile

But there is something wrong in my computer in the earlier 17.1 version
I try to run a system and it stops just after LAPW0;
--
[pablo@delamora Na-prueb]$ run
 LAPW0 END
SECLR4 - Error
grep: lapw2*.error: No such file or directory

>   stop error
[pablo@delamora Na-prueb]$ more lapw1.error
 Cholesky INFO =   87
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
[pablo@delamora Na-prueb]$
--
So what are these errors? It seems that
Scalapack/LAPACK
has been corrupted

Pablo


De: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 en nombre de Peter Blaha 
mailto:peter.bl...@tuwien.ac.at>>
Enviado: martes, 7 de marzo de 2023 06:13 a. m.
Para: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Asunto: Re: [Wien] compiling the WIEN2k 23.1 version

> I downloaded the WIEN2k 23.1 version
> I followed the instructions
>
> ..
>
> ./expand_lapw
>
> .siteconfig_lapw -update ../WIEN2k-21.1/
>
> but I did not compile it
> so I restarted the procedure from the begining and when I came to this
> last command
>
> .siteconfig_lapw -update ../WIEN2k-21.1/
>
> it was executed in one step, but I could not compile the program
> So my question is how I compile it

?
You should come into the main menue of siteconfig. Then just press
R  (compile/recompile).

Make sure that   ../WIEN2k-21.1   still contains proper WIEN2k_*
configuration files.

>
> Pablo
>
> ___
> 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
> SEARCH the MAILING-LIST at:  
> 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
WWW:   http://www.imc.tuwien.ac.at
-
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
___
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] compiling the WIEN2k 23.1 version

[delamora]

Prof Blaha,
Thank for your reply
When I ran the "siteconfig" it would run without stoping not allowing me to 
compile the program, but now it does stop and it allows me to compile

But there is something wrong in my computer in the earlier 17.1 version
I try to run a system and it stops just after LAPW0;
--
[pablo@delamora Na-prueb]$ run
 LAPW0 END
SECLR4 - Error
grep: lapw2*.error: No such file or directory

>   stop error
[pablo@delamora Na-prueb]$ more lapw1.error
 Cholesky INFO =   87
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
[pablo@delamora Na-prueb]$
--
So what are these errors? It seems that
Scalapack/LAPACK
has been corrupted

Pablo


De: Wien  en nombre de Peter Blaha 

Enviado: martes, 7 de marzo de 2023 06:13 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] compiling the WIEN2k 23.1 version

> I downloaded the WIEN2k 23.1 version
> I followed the instructions
>
> ..
>
> ./expand_lapw
>
> .siteconfig_lapw -update ../WIEN2k-21.1/
>
> but I did not compile it
> so I restarted the procedure from the begining and when I came to this
> last command
>
> .siteconfig_lapw -update ../WIEN2k-21.1/
>
> it was executed in one step, but I could not compile the program
> So my question is how I compile it

?
You should come into the main menue of siteconfig. Then just press
R  (compile/recompile).

Make sure that   ../WIEN2k-21.1   still contains proper WIEN2k_*
configuration files.

>
> Pablo
>
> ___
> 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

--
--
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
-
___
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
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] compiling the WIEN2k 23.1 version

[delamora]

I downloaded the WIEN2k 23.1 version
I followed the instructions

..

./expand_lapw

.siteconfig_lapw -update ../WIEN2k-21.1/

but I did not compile it
so I restarted the procedure from the begining and when I came to this last 
command

.siteconfig_lapw -update ../WIEN2k-21.1/

it was executed in one step, but I could not compile the program
So my question is how I compile it

Pablo
___
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

Re: [Wien] connection with w2web

[delamora]

With;
"perl w2web"
you install w2web
but with
"w2web"
it is running, and each time that you start your computer you need to run it, 
in order to allow the WIEN2k interface to work.

Pablo

De: Wien  en nombre de zhouchao via 
Wien 
Enviado: lunes, 15 de agosto de 2022 10:59 a. m.
Para: wien 
CC: zhouchao <994646...@qq.com>
Asunto: [Wien] connection with w2web

Dear community members
I am running wien version 18.2  on a machine of type my computer
with operating system  Ubuntu 18.02.

I have run the command "perl w2web" then it may be successfully intalled.


###
# w2web starter   #
# Copyright (C) 2001 luitz.at #
###
w2web installer on host DESKTOP-FG4QDBC.localdomain

###
# w2web installer #
# Copyright (C) 2001 luitz.at #
###

Checking for Installation in /home/zc/.w2web/DESKTOP-FG4QDBC.localdomain

but I cannot connect it with  http://DESKTOP-FG4QDBC.localdomain:7890
How can I do?

Thank you for your help.
Zhou Chao
___
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

Re: [Wien] Bi almost cubic

[delamora]

Dear Gerhard,
Thank for your comments.
I just want to comment that I used your cell parameters but I applied the 
"sgroup" and I got an hexagonal cell;

R   LATTICE,NONEQUIV.ATOMS:  2 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0
ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
Bi2NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0

And I got the DOS with the "gap"

After that
Bi1 => Bi
Bi2 => Bi
and I got the small cell;

R   LATTICE,NONEQUIV.ATOMS:  1 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 11.207870 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0

And I got the DOS without a "gap"

Dear Peter Blaha,
Thank you for your comments, I did the bands with the HCP and I found that
For the reduced cell the bands do not overlap in the Ef region (-6eV,  +8eV)
For the large cell the bands overlap and they try to avoid the crossing near Ef 
(-1Ev, +1eV), which could lead to the "gap"

Saludos

Pablo
___
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] Bi almost cubic

[delamora]

Dear Gerhard,

The optimized cell is;
---
R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM   1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM   1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000

with two atoms in the cell
XYZ = A and 1-A
A=0.23592070 and 1-A=0.76407930

When A is changed to 0.25;

R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM   1: X=0.2500 Y=0.2500 Z=0.2500
ATOM   1:X= 0.7500 Y=0.7500 Z=0.7500
Bi NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
---
sgroup gives this warning;

warning: !!! Unit cell has been reduced.
sgroup found: 166 (R -3 m)

and the cell is reduced to;

R   LATTICE,NONEQUIV.ATOMS:  1 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 11.207870 90.00 90.00120.00
ATOM   1: X=0. Y=0. Z=0.
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.0
-
which is "semicubic" with an angle;

Angle is 87.539 deg
and only one Bi atom in the cell, now in the corners

And in this reduced Bi structure the "gap" at Ef in DOS disappears.

What I see is that with A=0.249 (0.25-0.001) and A=0.2499 (0.25-0.0001)
the DOS have a "gap" and they are quite symilar, but with the addition of the 
0.0001 (A=0.25) the cel is reduced and the "gap" disappears.

I hope that this answers your questions and becomes clear what I am trying to 
show.
Saludos

Pablo


___
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

Re: [Wien] Bi almost cubic

[delamora]

Comments below




Some 5 years ago I was interested in the total energy of Bi and checked what 
happens with Bi if setting z=1/4
using PBE the semimetallic character (or nearly semimetallic with SO) was 
conserved.
The band structure between z=0.23457217 and 1/4 was not much different

Is your total energy changing continously ?

Z   Ene
0.249;   -86326.25852144
0.2499; -86326.25475092
0.25; -43163.12738079*2=-86326.25476158
Was, for z=0.25, the cell reduced to a semi-cubic with only one atom in the 
cell?

Ciao
Gerhard

Saludos
Pablo

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 6. Juli 2022 23:44
An: A Mailing list for WIEN2k users
Betreff: [Wien] RV: Bi almost cubic

Dear WIEN2k community,
Its me again reporting something that does not seem correct;
Bi is almost cubic, next to Po, the only element with a true simple cubic unit 
cell

Bi unit cell parameters;

R   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM  -1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
__
If XYZ => 0.25
the cell reduces to half and is almost a cube with a little distortion in the 
111 direction with an angle of 90 => 87.54
What atracted me was that the compound almost has a gap at Ef, with the above 
structure XYZ=0.2359
but if this atomic position is moved towards
XYZ=0.2359 => 0.25
the "gap" diminishes, but it does not disappear even at
XYZ=0.2499
but if XYZ=0.25
then, as mentioned above, the cell is reduced and the "gap" disapears
As can be seen, with
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it 
disappears
My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are 
almost the same but with XYZ=0.25 the cel reduces, but still it should give the 
same DOS.

Cheers

Pablo
___
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
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

Re: [Wien] Bi almost cubic

[delamora]

Was, for z=0.25, the cell reduced to a semi-cubic with only one atom in the 
cell?
Saludos
Pablo

I cannot reproduce your result

Some 5 years ago I was interested in the total energy of Bi and checked what 
happens with Bi if setting z=1/4
using PBE the semimetallic character (or nearly semimetallic with SO) was 
conserved.
The band structure between z=0.23457217 and 1/4 was not much different

Is your total energy changing continously ?

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 6. Juli 2022 23:44
An: A Mailing list for WIEN2k users
Betreff: [Wien] RV: Bi almost cubic

Dear WIEN2k community,
Its me again reporting something that does not seem correct;
Bi is almost cubic, next to Po, the only element with a true simple cubic unit 
cell

Bi unit cell parameters;

R   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM  -1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
__
If XYZ => 0.25
the cell reduces to half and is almost a cube with a little distortion in the 
111 direction with an angle of 90 => 87.54
What atracted me was that the compound almost has a gap at Ef, with the above 
structure XYZ=0.2359
but if this atomic position is moved towards
XYZ=0.2359 => 0.25
the "gap" diminishes, but it does not disappear even at
XYZ=0.2499
but if XYZ=0.25
then, as mentioned above, the cell is reduced and the "gap" disapears
As can be seen, with
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it 
disappears
My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are 
almost the same but with XYZ=0.25 the cel reduces, but still it should give the 
same DOS.

Cheers

Pablo
___
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
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] RV: Bi almost cubic

[delamora]

Dear WIEN2k community,
Its me again reporting something that does not seem correct;
Bi is almost cubic, next to Po, the only element with a true simple cubic unit 
cell

Bi unit cell parameters;

R   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.00 90.00120.00
ATOM  -1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM  -1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi1NPT=  781  R0=0.0500 RMT=2.5000   Z: 83.000
__
If XYZ => 0.25
the cell reduces to half and is almost a cube with a little distortion in the 
111 direction with an angle of 90 => 87.54
What atracted me was that the compound almost has a gap at Ef, with the above 
structure XYZ=0.2359
but if this atomic position is moved towards
XYZ=0.2359 => 0.25
the "gap" diminishes, but it does not disappear even at
XYZ=0.2499
but if XYZ=0.25
then, as mentioned above, the cell is reduced and the "gap" disapears
As can be seen, with
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it 
disappears
My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are 
almost the same but with XYZ=0.25 the cel reduces, but still it should give the 
same DOS.

Cheers

Pablo


Dos-Bi-Moved.pdf
Description: Dos-Bi-Moved.pdf
___
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] Error in MoS2 doped with Ti

[delamora]

Thank you,
But there is something strange;

If

MoS2-Ti.struct

is the doped supercell but without having run "x struct", then if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it does not work

But if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it works

Pablo

The attached struct is the doped struct without having run "x struct"


MoS2-Ti-2.struct
Description: MoS2-Ti-2.struct
___
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] Error in MoS2 doped with Ti

[delamora]

Lawrence Marks,
With "sgroup" the impurity was at the corner "0,0,0"
With your instructions;
--
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO 
ACCEPT THE CHANGE SAY "Y" (yes).
-
the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was ok
Thank you

This is the first time that "sgroup" does not give a correct struct file

Pablo



Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t MoS2-Ti.struct"

Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO 
ACCEPT THE CHANGE SAY "Y" (yes).

___
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

Re: [Wien] Error in MoS2 doped with Ti

[delamora]

Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem

I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgroup" and get the new file

in both cases I get a problem;
--

>   inputfiles for lapw1c/2c prepared, no inversion present (12:49:05)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   152A64B03431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
Here include the struct file of the a) option

Pablo


MoS2-Ti-3sgroup.struct
Description: MoS2-Ti-3sgroup.struct
___
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] Error in MoS2 doped with Ti

[delamora]

  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select 
core state
STOP LSTART ENDS
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 3 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared(14:38:20)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present(14:38:20)
 next is kgen
   6  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.404   0.404   0.270  11.440  11.440  
 7.641
  94  k-points generated, ndiv=  11  11   7
STOP KGEN ENDS
 next is dstart
>   dstart -c -p > & .mist(14:38:21) running dstart in single mode
STOP DSTART ENDS
46.329u 0.129s 0:46.46 99.9%0+0k 0+23584io 0pf+0w

-> new MoS2-Ti-3.in0 generated
  init_lapw finished ok


Kind Regards,

Gavin

WIEN2k user


On 7/4/2022 1:21 PM, delamora wrote:
Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
-

 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared (14:01:54)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (14:01:54)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   14B1973D0431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
and the struct file is cut at:
-
  MULT= 3  ISPLIT= 8
 -12: X=0. Y=0. Z=0.9250
 -12: X=0.2223 Y=0.7778 Z=0.9250
S 5NPT=  781  R0=0.0001 RMT= 1.78Z: 16.0
LOCAL ROT MATRIX:0.000-0.500 0.8660254
 0.000-0.8660254-0.500
 1.000 0.000 0.000
---
and there is no error file

I appreciate your comments

Pablo


MoS2-Ti.struct
Description: MoS2-Ti.struct
___
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] Error in MoS2 doped with Ti

[delamora]

Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
-

 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared (14:01:54)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (14:01:54)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   14B1973D0431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
and the struct file is cut at:
-
  MULT= 3  ISPLIT= 8
 -12: X=0. Y=0. Z=0.9250
 -12: X=0.2223 Y=0.7778 Z=0.9250
S 5NPT=  781  R0=0.0001 RMT= 1.78Z: 16.0
LOCAL ROT MATRIX:0.000-0.500 0.8660254
 0.000-0.8660254-0.500
 1.000 0.000 0.000
---
and there is no error file

I appreciate your comments

Pablo


MoS2-Ti-3.struct
Description: MoS2-Ti-3.struct
___
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

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[delamora]

I do not know if it would be large, but to compare them you need to use 
compatible systems, and that includes Rmt

Pablo


Dear Prof. Delamora,

Thank you for your reply. You are right that we should keep 
Rmt (Li) to 1.66 for both cases. However, my question is whether such a small 
difference in Rmt of 0.06 would influence total energy in a considerable way?

with regards,

On Sun, 26 Jun 2022 at 06:30, delamora 
mailto:delam...@unam.mx>> wrote:
I would assume that if you want to compare these 2 systems in energy then you 
need to use the same Rmt in both systems, and it would be with 1.66, otherwise 
I assume that in the secont system (after Li extracction) the spheres will 
overlap if 1.72 is used.
Now, if you have different # of atoms in each system then I cannot see how you 
can compare these systems.

Pablo


Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while after 
extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes 
Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation 
of Li extraction voltage or I may need to fix both of them either at 1.72 or at 
1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.

If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.

Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>   I have a basic question regarding Rmt. Whether the
> same element at different compounds can have different Rmt?
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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
> SEARCH the MAILING-LIST at:  
> 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 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at<mailto:bl...@theochem.tuwien.ac.at>
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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

Re: [Wien] A basic question regarding Rmt of the same element at different compounds

[delamora]

I would assume that if you want to compare these 2 systems in energy then you 
need to use the same Rmt in both systems, and it would be with 1.66, otherwise 
I assume that in the secont system (after Li extracction) the spheres will 
overlap if 1.72 is used.
Now, if you have different # of atoms in each system then I cannot see how you 
can compare these systems.

Pablo


Dear Prof. Blaha,

   In a lithium-based compound, I have Rmt(Li)=1.72 while after 
extraction of 1-mole lithium the Rmt of the rest of the Li atoms becomes 
Rmt(Li) = 1.66 , whether these two compounds are comparable for the calculation 
of Li extraction voltage or I may need to fix both of them either at 1.72 or at 
1.66?

Looking forward to your advice.

with regards,

On Sun, 22 May 2022 at 21:35, shamik chakrabarti 
mailto:shamik15041...@gmail.com>> wrote:
Thank you, Sir. I understand.

On Sun, 22 May 2022 at 21:18, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
When these are 2 independent calculations, the RMT can differ and the
optimal choice should be taken for each compound.

If you want to compare total energies (or maybe partial charges), the
RMTs must be identical.

Am 22.05.2022 um 16:22 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
>   I have a basic question regarding Rmt. Whether the
> same element at different compounds can have different Rmt?
>
> Looking forward to hearing from you.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> 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

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
___
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


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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

Re: [Wien] oneAPI minimal software requirements

[delamora]

Thank you, it was installed without problem

Pablo


Go to https://www.fftw.org/. You may be able to get a pre-installed version, 
although it may not be optimal.

Yes, you need fftw3 for 21.1. It is not an intel product.

On Wed, Jun 8, 2022 at 1:23 PM delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k community;

I am trying to compile the 21-1 version with oneAPI
I run;
./check_minimal_software_requirements.sh
and I get
---
/usr/bin/which: no fftw-wisdom in 
(/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)

FFTW3 libraries:
   No fftw3 libraries could be found in /usr/lib64 or /opt .
   Please install one before proceeding or make sure you know where they are 
installed
---
So it seems that I need "fftw-wisdom" or "ffw3" libraries, but I cannot find it 
in /opt/intel/oneapi/

Is this package needed?
___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
___
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] oneAPI minimal software requirements

[delamora]

Dear WIEN2k community;

I am trying to compile the 21-1 version with oneAPI
I run;
./check_minimal_software_requirements.sh
and I get
---
/usr/bin/which: no fftw-wisdom in 
(/root/.local/bin:/*/home/Programas/WIEN2k-19.1:.)

FFTW3 libraries:
   No fftw3 libraries could be found in /usr/lib64 or /opt .
   Please install one before proceeding or make sure you know where they are 
installed
---
So it seems that I need "fftw-wisdom" or "ffw3" libraries, but I cannot find it 
in /opt/intel/oneapi/

Is this package needed?
___
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

Re: [Wien] Missing packages

[delamora]

Thank you Gavin, I will try them


De: Wien  en nombre de Gavin Abo 

Enviado: martes, 17 de mayo de 2022 05:12 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Missing packages


The perl-Math-Complex.noarch seems to be for an old Fedora distribution.  For 
the Ubuntu 20.04 distribution, you need to install the Perl package [1] (e.g., 
sudo apt install perl).


The Fedora libXScrnSaver might be libxss-dev in Ubuntu [2].


The compat-libstdc++-33 might be libstdc++6 in Ubuntu [3].


[1] https://packages.ubuntu.com/focal/perl

[2] https://launchpad.net/ubuntu/focal/+package/libxss-dev

[3] https://packages.ubuntu.com/focal/libstdc++6


On 5/16/2022 4:10 PM, delamora wrote:
Dear WIEN2k Comunity,
I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install;

perl-Math-Complex.noarch
libXScrnSaver
compat-libstdc++-33

I get as an answer
package cannot be found
Any suggestion is welcome

Saludos

Pablo
___
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] Missing packages

[delamora]

Dear WIEN2k Comunity,
I am installing the WIEN2k 19.1 version in Ubuntu 20.04 and I try to install;

perl-Math-Complex.noarch
libXScrnSaver
compat-libstdc++-33

I get as an answer
package cannot be found
Any suggestion is welcome

Saludos

Pablo
___
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] Energy comparison

[delamora]

Dear WIEN2k community,
To optimize the internal coordinates by minimizing the forces it should not do 
it with SOC.
Now my question is; I want to compare a system with ferromagnetic and 
antiferromagnetic to see which one is more stable. Can I do it after I 
incorporate SOC?
Saludos

Pablo
___
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

Re: [Wien] Bandstructure with SO

[delamora]

Dear Gavin,
Thank you, the second;
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13143.html
of some "Pablo de la Mora" gave me the answer
Pablo

De: Wien  en nombre de Gavin Abo 

Enviado: lunes, 9 de mayo de 2022 08:49 p. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Bandstructure with SO


The WIEN2k updates page [1] has:


VERSION_21: 10.4.2021

...


• SRC_spaghetti: bz_lin.f: consistent use of toler (fixing additional black 
lines)


Have you tried WIEN2k 21.1 having the above band structure black lines fix?


You might also have to be careful with the band structure commands with there 
being differences for the SOC case [2,3].


[1] http://www.wien2k.at/reg_user/updates/

[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13143.html

[3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12338.html


On 5/9/2022 4:41 PM, delamora wrote:
Dear Wien community,
I am doing a calculation with SOC, and when I try to plot the band structure 
without SOC
spaghetti -p -up
 it looks fine

but when I put it with SOC
spaghetti -p -up -so
I get a bandstructure with many vertical lines

Is there a way to fix it?
(WIEN2k-19.1)

Thanks

Pablo
===
I sent a message with a bandstructure, and it was too big
___
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] Bandstructure with SO

[delamora]

Dear Wien community,
I am doing a calculation with SOC, and when I try to plot the band structure 
without SOC
spaghetti -p -up
 it looks fine

but when I put it with SOC
spaghetti -p -up -so
I get a bandstructure with many vertical lines

Is there a way to fix it?
(WIEN2k-19.1)

Thanks

Pablo
===
I sent a message with a bandstructure, and it was too big

___
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] Install Wien2k using oneAPI

[delamora]

Thank you Gavin,
Sorry for replying so late.

I have Fedora,
I put; source /opt/intel/oneapi/setvars.sh intel64
I still get many messages:
--
:: initializing oneAPI environment ...
   -bash: BASH_VERSION = 5.1.8(1)-release
   args: Using "$@" for setvars.sh arguments: intel64
:: advisor -- latest
:: ccl -- latest
:: clck -- latest
:: compiler -- latest
:: dal -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: dnnl -- latest
:: dpcpp-ct -- latest
:: dpl -- latest
:: inspector -- latest
:: intelpython -- latest
:: ipp -- latest
:: ippcp -- latest
:: ipp -- latest
:: itac -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: vpl -- latest
:: vtune -- latest
:: oneAPI environment initialized ::


:: WARNING: setvars.sh has already been run. Skipping re-execution.
   To force a re-execution of setvars.sh, use the '--force' option.
   Using '--force' can result in excessive use of your environment variables.

usage: source setvars.sh [--force] [--config=file] [--help] [...]
  --forceForce setvars.sh to re-run, doing so may overload environment.
  --config=file  Customize env vars using a setvars.sh configuration file.
  --help Display this help message and exit.
  ...Additional args are passed to individual env/vars.sh scripts
 and should follow this script's arguments.

  Some POSIX shells do not accept command-line options. In that case, you can 
pass
  command-line options via the SETVARS_ARGS environment variable. For example:

  $ SETVARS_ARGS="ia32 --config=config.txt" ; export SETVARS_ARGS
  $ . path/to/setvars.sh

  The SETVARS_ARGS environment variable is cleared on exiting setvars.sh.
--

Is this ok?


De: Wien  en nombre de Gavin Abo 

Enviado: miércoles, 23 de febrero de 2022 01:03 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Install Wien2k using oneAPI


I believe it might have been the webpage at [1] that I followed to install 
oneAPI within Ubuntu, which had me run a single terminal command to install it:


sudo apt install intel-hpckit


I think I came across that webpage on the website at [2] having links to 
installation of oneAPI also for other Package Managers used by other Linux 
distributions such as Fedora, CentOS, etc.


For the source line in .bashrc, I think it was webpages [3,4] that I followed 
to put oneAPI (such as the ifort compiler) in the operating system environment 
which had me use:


source /opt/intel/oneapi/setvars.sh intel64


[1] 
https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html#apt

[2] 
https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers.html#install-using-package-managers

[3] 
https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-setup/using-the-command-line/specifying-the-location-of-compiler-components.html

[4] https://estuarine.jp/2021/03/install-oneapi/?lang=en


Kind Regards,

Gavin

WIEN2k user


On 2/22/2022 12:29 PM, delamora wrote:

I installed the intel oneAPI
I have in /etc/bashrc;
source /opt/intel/compilers_and_libraries_2019.0.117/linux/bin/compilervars.sh 
-arch intel64 -platform linux
Now I need the oneAPI source

Saludos

Pablo


De: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 en nombre de Peter Blaha 
<mailto:pbl...@theochem.tuwien.ac.at>
Enviado: jueves, 11 de marzo de 2021 09:59 a. m.
Para: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> 
<mailto:wien@zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Install Wien2k using oneAPI


I just installed oneAPI today  (it is free !!!). You need the Base and the HPC 
(high performance computing) toolkit.

It was trivial to install, but the setting of the environment is slightly 
different.


Once installed, WIEN2k compiles with the standard option (ifort+mkl) without 
any changes.


Am 11.03.2021 um 16:52 schrieb Laurence Marks:
Since nobody has responded, I will. I have oneAPI running without any issue for 
some months. Of course sometimes the installation is tricky. I suggest going 
ahead, then coming back to the list if there are any problems.

On Wed, Mar 10, 2021 at 12:38 AM Riyajul Islam 
mailto:riyaju...@gmail.com>> wrote:
Dear Wien2k users,
I have used Intel parallel studio for intel fortran compiler to install Wien2k 
19.2 but the license has expired. As they have recently transitioned from Intel 
Parallel Studio XE to Intel oneAPI, so is there any way that I can install 
Wien2k using Intel oneAPI?

Kind regards
--
Riyajul Islam
National Institute of Technology Nagaland

--
Professor Laurence Marks
Department of Materia

[Wien] w2web

[delamora]

Dear WIEN2k community,
I installed the WIEN2k and corrected what Gabin Abo suggested;
dnf install compat-libstdc++-33
=>
dnf install libstdc++

but when I tried to run
w2web
I got;
-
$ w2web
Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname 
module) (@INC contains: /usr/local/lib64/perl5/5.32 /usr/local/share/perl5/5.32 
/usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 
/usr/share/perl5) at /home/WIEN2k-19.1/w2web line 3.
BEGIN failed--compilation aborted at /home/WIEN2k-19.1/w2web line 3.

# dnf search Sys::Hostname
Última comprobación de caducidad de metadatos hecha hace 2:01:18, el jue 27 ene 
2022 16:16:53.
No se encontraron coincidencias.
---

Any suggestions?

Pablo

___
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

Re: [Wien] Instalation error

[delamora]

Dear Gavin,
Thank you for your help, it worked!

Pablo


De: Wien  en nombre de Gavin Abo 

Enviado: jueves, 27 de enero de 2022 12:03 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Instalation error


It might be for a very old version of Fedora the command:


dnf install compat-libstdc++-33


The new command seems be for Fedora 35 based on [1]:


dnf install libstdc++


or [2,3]:


yum install libstdc++


[1] 
https://fedora.pkgs.org/35/fedora-updates-x86_64/libstdc++-11.2.1-7.fc35.i686.rpm.html

[2] 
https://forums.fedoraforum.org/showthread.php?203253-How-to-find-package-compat-libstdc-(contains-libstdc-so-5)

[3] https://forums.fedoraforum.org/showthread.php?202686-compat-libstdc-issue


On 1/26/2022 8:04 PM, delamora wrote:
Dear WIEN2k community,
I am trying to install the WIEN2k in Fedora, I tried Fedora 35 and later Fedora 
34
so when I try to install the different packages;
-
dnf install tcsh emacs gnuplot perl-Math-Complex.noarch libXScrnSaver 
compat-libstdc++-33

We trust you have received the usual lecture from the local System
Administrator. It usually boils down to these three things:

#1) Respect the privacy of others.
#2) Think before you type.
#3) With great power comes great responsibility.


Fedora 34 openh264 (From Cisco) - x86_641.8 kB/s | 2.5 kB 00:01
Fedora Modular 34 - x86_64  706 kB/s | 4.9 MB 00:07
Fedora Modular 34 - x86_64 - Updates2.1 MB/s | 4.5 MB 00:02
Fedora 34 - x86_64 - Updates2.2 MB/s |  32 MB 00:14
Fedora 34 - x86_64  3.8 MB/s |  74 MB 00:19
El paquete libXScrnSaver-1.2.3-8.fc34.x86_64 ya está instalado.
No hay coincidencias para el argumento: compat-libstdc++-33  ***=> No 
coincidences with compat-libstdc++-33***
Error: No se pudo encontrar ningún resultado: compat-libstdc++-33  ***=> 
compat-libstdc++-33 was not found***
-
I find that the compat-libstdc is not found, has anybody found this problem?

Saludos

Pablo
___
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] Instalation error

[delamora]

Dear WIEN2k community,
I am trying to install the WIEN2k in Fedora, I tried Fedora 35 and later Fedora 
34
so when I try to install the different packages;
-
dnf install tcsh emacs gnuplot perl-Math-Complex.noarch libXScrnSaver 
compat-libstdc++-33

We trust you have received the usual lecture from the local System
Administrator. It usually boils down to these three things:

#1) Respect the privacy of others.
#2) Think before you type.
#3) With great power comes great responsibility.


Fedora 34 openh264 (From Cisco) - x86_641.8 kB/s | 2.5 kB 00:01
Fedora Modular 34 - x86_64  706 kB/s | 4.9 MB 00:07
Fedora Modular 34 - x86_64 - Updates2.1 MB/s | 4.5 MB 00:02
Fedora 34 - x86_64 - Updates2.2 MB/s |  32 MB 00:14
Fedora 34 - x86_64  3.8 MB/s |  74 MB 00:19
El paquete libXScrnSaver-1.2.3-8.fc34.x86_64 ya está instalado.
No hay coincidencias para el argumento: compat-libstdc++-33  ***=> No 
coincidences with compat-libstdc++-33***
Error: No se pudo encontrar ningún resultado: compat-libstdc++-33  ***=> 
compat-libstdc++-33 was not found***
-
I find that the compat-libstdc is not found, has anybody found this problem?

Saludos

Pablo
___
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

Re: [Wien] Optimization of an spinel structure

[delamora]

Trying to answer your comments;
SG227 is FCC, that is, the conventional cell has 4 primitive cells
the first wyckoff positions are;
8a  1/8,1/8,1/8
8b  3/8,3/8,3/8

16c  0,0,0
16d  1/2,1/2,1/2

32e  x,x,x

8a and 8b have 2 atoms in the primitive cell
16c and 16d have 4
32e has 8

MnFe2O4 is a spinel
Mn; 8a
Fe; 16d
O; 32e  x=0.2639
The primitive cell has 2 formula units while the conventional cel has 8 formula 
units

then the atomic positions in  MnFe2O4.struct are;
F   LATTICE,NONEQUIV.ATOMS:  3 227_Fd-3m

 16.059466 16.059466 16.059466 90.00 90.00 90.00

ATOM   1: X=0.1250 Y=0.1250 Z=0.1250
ATOM   1:X= 0.8750 Y=0.8750 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
ATOM  -2:X= 0.5000 Y=0.7500 Z=0.7500
ATOM  -2:X= 0.7500 Y=0.7500 Z=0.5000
ATOM  -2:X= 0.7500 Y=0.5000 Z=0.7500
Fe NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM  -3: X=0.2639 Y=0.2639 Z=0.2639
ATOM  -3:X= 0.7361 Y=0.7361 Z=0.7361
ATOM  -3:X= 0.7361 Y=0.5139 Z=0.5139
ATOM  -3:X= 0.2639 Y=0.9861 Z=0.9861
ATOM  -3:X= 0.9861 Y=0.9861 Z=0.2639
ATOM  -3:X= 0.5139 Y=0.5139 Z=0.7361
ATOM  -3:X= 0.5139 Y=0.7361 Z=0.5139
ATOM  -3:X= 0.9861 Y=0.2639 Z=0.9861
O  NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

Now, if one wants to make it antiferro then one posibility is to take two Fe 
'up' and two 'dn', and the system becomes;

B   LATTICE,NONEQUIV.ATOMS:  5 74_Imma

 11.355757 11.355757 16.059466 90.00 90.00 90.00

ATOM   1: X=0. Y=0.2500 Z=0.1250
ATOM   1:X= 0. Y=0.7500 Z=0.8750
Mn NPT=  781  R0=0.5000 RMT=1.8600   Z: 25.000

ATOM   2: X=0.2500 Y=0.7500 Z=0.2500
ATOM   2:X= 0.2500 Y=0.2500 Z=0.7500
Fe1NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

ATOM   3: X=0. Y=0.5278 Z=0.2639
ATOM   3:X= 0. Y=0.4722 Z=0.7361
ATOM   3:X= 0. Y=0.0278 Z=0.7361
ATOM   3:X= 0. Y=0.9722 Z=0.2639
O 1NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   4: X=0.7778 Y=0.7500 Z=0.4861
ATOM   4:X= 0. Y=0.2500 Z=0.5139
ATOM   4:X= 0.7778 Y=0.2500 Z=0.5139
ATOM   4:X= 0. Y=0.7500 Z=0.4861
O 2NPT=  781  R0=0.0001 RMT=1.6000   Z:  8.000

ATOM   5: X=0. Y=0. Z=0.5000
ATOM   5:X= 0. Y=0.5000 Z=0.5000
Fe2NPT=  781  R0=0.5000 RMT=2.1500   Z: 26.000

As it can be seen the 8 O atoms in 32e position are now in two groups of 4 O 
atoms
and as I mentioned before the 'runsp -min' will move them in a way that it 
would break the cubic FCC crystal symmetry.
The problem is that Fe in this system has the kagome arangement and antiferro 
ordering is just a simplification, but the system should be cubic with the SG 
227.

Saludos

Pablo

De: Wien  en nombre de Fecher, Gerhard 

Enviado: martes, 2 de noviembre de 2021 05:07 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Optimization of an spinel structure

Sorry,
it depends on the setting for space group 227 whether X=1/4 results in a  8- or 
32-fold degenerate position, I did not check which one Wien2k uses 
(unfortunately one can not use crystallographic Wykoff positions directly).
if you have already the 32-fold degenerate site  (I guess wien2k reports a 
smaller cell with 8 sites)  then min should find the correct positions by 
minimizing the forces.

The remarks on the magnetic order are not touched by that.

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Dienstag, 2. November 2021 04:49
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Optimization of an spinel structure

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then th

[Wien] Optimization of an spinel structure

[delamora]

Dear WIEN community,
I am trying to optimize a spinel structure.
The normal spinel AB2X4 is FCC with SG 227
A: 1/8,1/8,1/8
B: 1/2,1/2,1/2
X: x,x,x  x~1/4
so it has 2 free parameters; 'volume' and 'x,x,x'
but in my cases B is magnetic and it has antiferromagnetic coupling, B also 
forms the 3D Kagome structure so it is geometrically frustrated.
The volume optimization can be easily done with option 'optimize'
but for the 'x' parameter there is a problem;
To treat the magnetism the best option, in my opinion, is to put half of the B 
atoms 'up' and the other half 'dn', there are 4 in the primitive cell, so 2 are 
'up' and 2 'dn'.
With this, then the FCC cell becomes BCC (SG 74 Imma) and the 8 'X' atoms that 
were in one wyckoff position are now in two wyckoff positions with 4 atoms in 
each.
So, if the forces are minimized, 'runsp -min', will move these two 'X' groups 
in directions that will break the original cubic symmetry.
One posibility is to make 4 'struct' files, in the original SG 227, with 
slightly different 'x' positions, for example, the initial x,x,x is;
x= 0.254, so I make 4 struct files with; 0.251, 0.253, 0.255, 0.257
after this one should make them antiferromagnetic (SG 74 Imma) then run them 
separatelly, then one can obtain the optimum 'x' parameter.

I tried to use a modified 'optimize.job' but it did not work.
I also tried to run these 4 'struct' files in the same directory but I found 
that when I put the next case.struct into the directory, I had to initiate the 
system in order to be able to run them.

In other words, if I run the system with 1-struct, then for the next 2-struct I 
cannot just change 1-struct for 2-struct and run.
For the case of changes of volume then the optimize.job works fine, but for 
small changes in 'x' it does not work.

I anybody has an idea that would make this case simpler I would apreciate.
Thank you anyway

Pablo

___
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

Re: [Wien] Problem for the bandstructure with PBE+SOC

[delamora]

Gerhard,
Yes, I mean the w2web interface or server.
Thank for your comment, I had not used the "initso" with the w2web server, I 
had done it in the terminal using;
"init_so"
Now I did it in the server and I found that when I do the bandstructure the
"x lapwso"
is there
If I use the
"init_so"
then it is not there.

With reference to
"init_so"
it has the adventaje that it creates the "case.inso" very easily, while in the 
server you have to edit the file.
So there are advantages and disadvantages.

In reference to;
"run -so"
is the command to run in a terminal a non mangetic system with SOC
Saludos

Pablo

Hi Pablo,
I assume you mean w2web when you talk about the "interface".

If you used w2web from the beginning through all steps correctly, then there 
should be the coommand
x lapwso (-up)
right after
x lapw1 (-up , dn)
when calculating the "Bandstructure" from "Tasks"

this is usually also the work flow for other calculations with spin orbit 
interaction, if you need lapw1 then you need afterwards lapwso.

x lapw2 -qtl -band  is only needed if you wish to plot the band character

I don't know about a command "run -so"  !?

Did you start the scf cycle from "run SCF" and marked the box with spinorbit ?

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora 
[delam...@unam.mx]
Gesendet: Mittwoch, 8. September 2021 19:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC

I calculated IrO2 as an example with WIEN2k 19.1
"run -so"
and when I calculated the bands using the WIEN2k interface I do not see the 
comand
"x lapwso -p"
in the "bandstructure" section, so the bands look wierd.
If I calculate the bands in the interface and after
"x lapw2 -qtl -band -so"
I run
"x lapwso -p"
then the bands look "normal"
maybe I should run
"x lapwso -p"
before "lapw2".

My comment is that
"x lapwso -p"
should be includded in the "bandstructure" page of the interface.

Pablo


De: Wien  en nombre de Peter Blaha 

Enviado: sábado, 5 de junio de 2021 05:06 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC

I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE 
successfully from wien2k 19.1. I have followed steps below to calculate the 
bandstructure with PBE+SOC (in a seperate directory):
1) Initialization has been done in batch mode (with init_lapw)
2) run_lapw -p
3) save_lapw case_nrel
4) init_so_lapw (Non polarised, RLO is not added)
5) run_lapw -p -so
6) generated the file case.klist_band (from xcrysden and the direction is 
ΓXSYΓZURTZ).
7) x lapw1 -band -p


Obviously, after lapw1 a step with lapwso is necessary:

x lapwso -p


8) x lapw2 -band -qtl -p -so
9) Fermi energy is set  in case.insp (from case.scf2)
10) x spaghetti -p -so
The steps from 2 to 10 are done from terminal and all steps are run without 
error but the bandstructure looks weird. I am unable to find whats going wrong.





--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



___
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
SEARCH the MAILING-LIST at:  
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: +43-158801165300
Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

___
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
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

Re: [Wien] Problem for the bandstructure with PBE+SOC

[delamora]

I calculated IrO2 as an example with WIEN2k 19.1
"run -so"
and when I calculated the bands using the WIEN2k interface I do not see the 
comand
"x lapwso -p"
in the "bandstructure" section, so the bands look wierd.
If I calculate the bands in the interface and after
"x lapw2 -qtl -band -so"
I run
"x lapwso -p"
then the bands look "normal"
maybe I should run
"x lapwso -p"
before "lapw2".

My comment is that
"x lapwso -p"
should be includded in the "bandstructure" page of the interface.

Pablo


De: Wien  en nombre de Peter Blaha 

Enviado: sábado, 5 de junio de 2021 05:06 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC

I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE 
successfully from wien2k 19.1. I have followed steps below to calculate the 
bandstructure with PBE+SOC (in a seperate directory):
1) Initialization has been done in batch mode (with init_lapw)
2) run_lapw -p
3) save_lapw case_nrel
4) init_so_lapw (Non polarised, RLO is not added)
5) run_lapw -p -so
6) generated the file case.klist_band (from xcrysden and the direction is 
ΓXSYΓZURTZ).
7) x lapw1 -band -p


Obviously, after lapw1 a step with lapwso is necessary:

x lapwso -p


8) x lapw2 -band -qtl -p -so
9) Fermi energy is set  in case.insp (from case.scf2)
10) x spaghetti -p -so
The steps from 2 to 10 are done from terminal and all steps are run without 
error but the bandstructure looks weird. I am unable to find whats going wrong.





--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar



___
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


--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-
___
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

Re: [Wien] Intel compilers

[delamora]

I use intel compilers because they are faster than gfortran. Is this what you 
see or you find then to be with same speed?

Saludos

Pablo


De: Wien  en nombre de Gavin Abo 

Enviado: viernes, 16 de julio de 2021 09:06 p. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: Re: [Wien] Intel compilers


I have been using gfortran recently.  So I don't know about oneAPI as I have 
never used it.  According to [2] that was in the previous email, the oneAPI 
Base Toolkit would be needed for MKL and the oneAPI HPC toolkit would be needed 
for the C++ and Fortran compiler (and MPI if you need that).


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21134.html

[2] https://www.scivision.dev/intel-oneapi-fortran-install/


On 7/16/2021 8:00 PM, delamora wrote:
Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 en nombre de Laurence Marks 
<mailto:laurence.ma...@gmail.com>
Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
<mailto:wien@zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead of the 'Priority Support' as 
seen at:

https://www.scivision.dev/intel-oneapi-fortran-install/<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
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

Re: [Wien] Intel compilers

[delamora]

Thank you Gavin Abo and Laurence Marks.
It seems that I can download it from Mexico.
Now; I want it for the WIEN2k, so what package I download;
Base Kit or All Kit ?
I supose that the Base Kit would be OK, but then do I need the HCP Kit or the 
loT Kit of the Render Kit?
I ask because before the oneAPI there was the Parallel Studio that took a lot 
of memory in the computer.

Saludos

Pablo


De: Wien  en nombre de Laurence Marks 

Enviado: viernes, 16 de julio de 2021 08:28 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Intel compilers

Note: this is for the US, probably not for every country.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Fri, Jul 16, 2021, 20:24 Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

The Intel compilers (e.g., C++ and Fortran) currently seem to be free for 
everyone with oneAPI without Priority Support from Intel as seen at:

https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/articles/free-intel-software-developer-tools.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYNBroi3Q$>

If you need the Priority Support from Intel, you have to buy that.  Though, you 
could use the free 'Community Support' instead the 'Priority Support' as seen 
at:

https://www.scivision.dev/intel-oneapi-fortran-install/<https://urldefense.com/v3/__https://www.scivision.dev/intel-oneapi-fortran-install/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaY3yW43-g$>
https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html<https://urldefense.com/v3/__https://software.intel.com/content/www/us/en/develop/tools/oneapi/support.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYq4nh_Uw$>

On 7/16/2021 5:28 PM, delamora wrote:
Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaZagUZBiQ$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BE815WRgDxTHbLBQEba9pFnKi7uazdHVymBvAltAP4QMMloTB75ba_nEMROoxaYw8xRelg$
___
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] Intel compilers

[delamora]

Dear WIEN community;
Are there free intel compilers for academic use?

Thanks

Pablo
___
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] DMFT

[delamora]

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

Thanks

Pablo
___
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

Re: [Wien] Installing WIEN2k, w2web not running

[delamora]

Dear Pavel,
Thank you for your help, it worked;

I have an old Fedora in my personal computer and
--
dnf search perl-Sys-Hostname
--
did not give me back the
--
perl-Sys-Hostname.x86_64 package
--
but in the other computer with Fedora 33 it worked!

Gracias!!!

Pablo

De: Wien  en nombre de Pavel Ondračka 

Enviado: miércoles, 14 de abril de 2021 01:30 a. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] Installing WIEN2k, w2web not running

On Wed, 2021-04-14 at 06:12 +, delamora wrote:
> Thank you Pavel
>
> I do a search
> dnf search perl-Sys-Hostname
> and I get;
> perl-Sys-Hostname-Long.noarch : Try every conceivable way to get full
> hostname
> I will try it

I'm not sure about the perl-Sys-Hostname-Long.noarch package. On my
Fedora 33 I have perl-Sys-Hostname.x86_64 package.

I have no idea why you can't find it. BTW Another way how to determine
the correct package could be to really check for the missing file (from
your log this is: */Sys/Hostname.pm) with:
"dnf provides */Sys/Hostname.pm"

> By the way, is Pavel the same as Pablo but in your language? It seems
> that no.

I believe it is :-)

Best regards
Pavel

___
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
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

Re: [Wien] Installing WIEN2k, w2web not running

[delamora]

Thank you Pavel

I do a search
dnf search perl-Sys-Hostname
and I get;
perl-Sys-Hostname-Long.noarch : Try every conceivable way to get full hostname
I will try it

By the way, is Pavel the same as Pablo but in your language? It seems that no.

Pablo


Hi Pablo,

there is a difference between the package with hostname utility and the
missing perl package with Sys::Hostname module. The proper package
should be perl-Sys-Hostname.

Best regards
Pavel

On Tue, 2021-04-13 at 23:21 +, delamora wrote:
> I have a comment at the end
> Dear WIEN2k comunity,
> I am installing the WIEN2k package in a new computer, all seems to
> run well, except for
> w2web
>
> I run w2web
> it says;
> Can't locate Sys/Hostname.pm in @INC (you may need to install the
> Sys::Hostname module) (@INC contains: /usr/local/lib64/perl5/5.32
> /usr/local/share/perl5/5.32 /usr/lib64/perl5/vendor_perl
> /usr/share/perl5/vendor_perl /usr/lib64/perl5 /usr/share/perl5) at
> /home/Programas/WIEN2k-19.1/w2web line 3.BEGIN failed--compilation
> aborted at /home/Programas/WIEN2k-19.1/w2web line 3.
>
> I searched for "Sys::Hostname";
> dnf search Sys::Hostname
> => does not exist
>
> I searched for "Hostname"; dnf search Hostname
> and I found it, so I try to install it
> => dnf install hostname.x86_64
> and I get as an answer
> => "package already installed"perl-Sys-Hostname
>
> ==
> I just want to comment that /home/Programas/WIEN2k-
> 19.1/SRC_w2web/w2web
> gives;
> -
> #!/usr/bin/perl
>
> use Sys::Hostname;
> --
> So I do not know why w2web is not running with Fedora 33
>
>
> Pablo
>
> ___
> 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
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
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

Re: [Wien] Installing WIEN2k, w2web not running

[delamora]

I have a comment at the end

Dear WIEN2k comunity,
I am installing the WIEN2k package in a new computer, all seems to run well, 
except for
w2web

I run w2web
it says;
Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname 
module) (@INC contains: /usr/local/lib64/perl5/5.32 /usr/local/share/perl5/5.32 
/usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 
/usr/share/perl5) at /home/Programas/WIEN2k-19.1/w2web line 3.BEGIN 
failed--compilation aborted at /home/Programas/WIEN2k-19.1/w2web line 3.

I searched for "Sys::Hostname";
dnf search Sys::Hostname
=> does not exist

I searched for "Hostname"; dnf search Hostname
and I found it, so I try to install it
=> dnf install hostname.x86_64
and I get as an answer
=> "package already installed"

==
I just want to comment that
/home/Programas/WIEN2k-19.1/SRC_w2web/w2web
gives;
-
#!/usr/bin/perl

use Sys::Hostname;
--
So I do not know why w2web is not running with Fedora 33


Pablo

___
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] Installing WIEN2k, w2web not running

[delamora]

Dear WIEN2k comunity,
I am installing the WIEN2k package in a new computer, all seems to run well, 
except for
w2web

I run w2web
it says;
Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname 
module) (@INC contains: /usr/local/lib64/perl5/5.32 /usr/local/share/perl5/5.32 
/usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 
/usr/share/perl5) at /home/Programas/WIEN2k-19.1/w2web line 3.BEGIN 
failed--compilation aborted at /home/Programas/WIEN2k-19.1/w2web line 3.

I searched for "Sys::Hostname";
dnf search Sys::Hostname
=> does not exist

I searched for "Hostname";
dnf search Hostname
and I found it, so I try to install it
=> dnf install hostname.x86_64
and I get as an answer
=> "package already installed"

Pablo

___
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

Re: [Wien] about effective mass

[delamora]

wien2k mailing list
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/

In there you can ask for 'effective mass'
https://www.mail-archive.com/search?q=effective+mass=wien%40zeus.theochem.tuwien.ac.at
I suppose that this will give you some ideas.

De: Wien  en nombre de Ramazan KATIRCI 

Enviado: lunes, 15 de marzo de 2021 12:51 p. m.
Para: wien 
Asunto: Re: [Wien] [SPAM?] Re: about effective mass

sorry, I can not reach the older e-mails. I have a link of 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. 
But there is not a tool to search the topic

- Original Message -
From: "delamora" 
To: "wien" 
Sent: Monday, March 15, 2021 9:38:09 PM
Subject: [Wien] [SPAM?] Re: about effective mass

You could search in the mailing list...


Hello,

I want to find the effective mass for densitiy of state using wien2k code. I 
searched some information on the internet and found some knowledge. it says the 
spaghetti file should be used for the plot of E-k diagram. I examined the 
".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
which data should be used.
Could you please let me know which file and which data in the file should be 
used to calculate effective mass for density of state.

Best regards
Ramazan Katırcı
___
Wien mailing list
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 ]

___
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
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
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] [SPAM?] Re: about effective mass

[delamora]

You could search in the mailing list...


Hello,

I want to find the effective mass for densitiy of state using wien2k code. I 
searched some information on the internet and found some knowledge. it says the 
spaghetti file should be used for the plot of E-k diagram. I examined the 
".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure 
which data should be used.
Could you please let me know which file and which data in the file should be 
used to calculate effective mass for density of state.

Best regards
Ramazan Katırcı
___
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
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

Re: [Wien] mBJ crash

[delamora]

Thanks for your reply, I did a "min", but after that I did a normal mBJ and 
after mBJ iniciation I ran;
nohup runsp -orb -so -p -NI -i 100 &

Pablo



Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for 
mBJ) or PRATTO ? Just guessing.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>

On Wed, Mar 10, 2021, 13:40 delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k comunity;
I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms.
I put
RxK = 7
500 k points

This system is an insulator, so after converging I did a mBJ, but the 
calculation stoped at cycle 18;
in cycle 15ETEST: .13247691   CTEST: .0181758
in cycle 16ETEST: .02511053   CTEST: .0179594
in cycle 17ETEST: .050679725000   CTEST: .0143033
in cycle 18ETEST: .055618435000   CTEST: .0130839

the last lines in the nohup.out were;
 SUMPARA END
 CORE  END
 CORE  END
Mixer - Error. no feasible step small enough, check RMT and model
grep: No existe correspondencia. (there is no correspondence)

I tried to continue the calculation and it stoped again after one cycle.

What can I do?

Pablo


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R0MBdtuPQ$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FCqeLt0xbGtfpLCiddWa6btpT72dD4D-WH0yeQCW3N85Fw_kD9Z45rweF0ih0R1hEL6npw$
___
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] mBJ crash

[delamora]

Dear WIEN2k comunity;
I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms.
I put
RxK = 7
500 k points

This system is an insulator, so after converging I did a mBJ, but the 
calculation stoped at cycle 18;
in cycle 15ETEST: .13247691   CTEST: .0181758
in cycle 16ETEST: .02511053   CTEST: .0179594
in cycle 17ETEST: .050679725000   CTEST: .0143033
in cycle 18ETEST: .055618435000   CTEST: .0130839

the last lines in the nohup.out were;
 SUMPARA END
 CORE  END
 CORE  END
Mixer - Error. no feasible step small enough, check RMT and model
grep: No existe correspondencia. (there is no correspondence)

I tried to continue the calculation and it stoped again after one cycle.

What can I do?

Pablo


___
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] Incomplete DOS

[delamora]

Thank you Gavin,
I adjusted the
case.int
and it worked

I am using the WIEN2k 19.1 version

Pablo

___
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] Incomplete DOS

[delamora]

Dear WIEN2k community,
I am doing Al2O3 and the DOS stops at 7eV, in the gap
In Al2O3.in1 I increased emax to 20.5 with no improvement

K-VECTORS FROM UNIT:4   -9.0   20.5   74   emin / de (emax=Ef+de) / nband

Pablo

Struct;
Title
R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c
MODE OF CALC=RELA unit=ang
  8.256217  8.256217 22.287439 90.00 90.00120.00
ATOM  -1: X=0.3510 Y=0.3510 Z=0.3510
ATOM  -2: X=0.9419 Y=0.5580 Z=0.2500



___
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

Re: [Wien] View structure in a remote machine

[delamora]

I have used "zoom" and it works in my machine and the other people that are 
connected, but not in the remote computer.
Maybe there is a trick that I do not see.


Oleg, sorry for my late reply.
When I am working directly on one computer and I would like to see the crystal 
structure then I push the "view structure" button and the structure appears in 
the screen, but when I am in a remote computer working the WIEN2k and I push 
this button then the crystal structure is displayed in the other computer and 
non in mine.
Does VNC corrects or solves this problem?
Cheers

Pablo

De: Wien  en nombre de Rubel, Oleg 

Enviado: viernes, 2 de octubre de 2020 02:59 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] View structure in a remote machine

I would suggest trying VNC (https://www.youtube.com/watch?v=EWkrqqnOgdo). It 
has a number of advantages over X11 display forwarding.

Oleg


From: Wien  on behalf of delamora 

Sent: Friday, October 2, 2020 15:39
To: A Mailing list for WIEN2k users
Subject: [Wien] View structure in a remote machine

Dear WIEN2k community,
I am doing calculations in a remote machine ("remote.machine")
I can connect with
remote.machine:7890
and with this I can do calculations in than machine
but when I try to see the crystal structure, xcrysden, the image appears in 
"remote.machine" so I cannot see it in my machine at home
Is there a way to visualize the crystal structure in my machine at home?
The same seems to happen with Electron Density Plots.

Cheers

Pablo
___
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
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

Re: [Wien] View structure in a remote machine

[delamora]

Oleg, sorry for my late reply.
When I am working directly on one computer and I would like to see the crystal 
structure then I push the "view structure" button and the structure appears in 
the screen, but when I am in a remote computer working the WIEN2k and I push 
this button then the crystal structure is displayed in the other computer and 
non in mine.
Does VNC corrects or solves this problem?
Cheers

Pablo

De: Wien  en nombre de Rubel, Oleg 

Enviado: viernes, 2 de octubre de 2020 02:59 p. m.
Para: A Mailing list for WIEN2k users 
Asunto: Re: [Wien] View structure in a remote machine

I would suggest trying VNC (https://www.youtube.com/watch?v=EWkrqqnOgdo). It 
has a number of advantages over X11 display forwarding.

Oleg


From: Wien  on behalf of delamora 

Sent: Friday, October 2, 2020 15:39
To: A Mailing list for WIEN2k users
Subject: [Wien] View structure in a remote machine

Dear WIEN2k community,
I am doing calculations in a remote machine ("remote.machine")
I can connect with
remote.machine:7890
and with this I can do calculations in than machine
but when I try to see the crystal structure, xcrysden, the image appears in 
"remote.machine" so I cannot see it in my machine at home
Is there a way to visualize the crystal structure in my machine at home?
The same seems to happen with Electron Density Plots.

Cheers

Pablo
___
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
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] View structure in a remote machine

[delamora]

Dear WIEN2k community,
I am doing calculations in a remote machine ("remote.machine")
I can connect with
remote.machine:7890
and with this I can do calculations in than machine
but when I try to see the crystal structure, xcrysden, the image appears in 
"remote.machine" so I cannot see it in my machine at home
Is there a way to visualize the crystal structure in my machine at home?
The same seems to happen with Electron Density Plots.

Cheers

Pablo
___
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

Re: [Wien] Bader

[delamora]

As Professor Lawrence Marks suggested, I searched for exercises from a 
Workshop, so I found the 2019 Workshop where I took the exercises 
(Excercises_19.ppt) and I am still with problems;
First
Page 4; It shows the electron density of TiN where it can be seen 'rho', 
'Ti-d-band' and 'diference density'
I tried to reproduce it, so I went to the Electron Density of the WIEN2k 
interface, so I edited TiN.inst where I put 'P' in
Ti
Ar 2
3, 2,2.0  P ***
3, 2,0.0  P ***
4,-1,1.0  N
4,-1,1.0  N
...
after that I could not reproduce the figures shown in the Exercises

Second, the Bader analysis, AIM
Page 25 it says;
---
Calculate this in TiN and TiC (exercise 1 and 2)
cd ~/WIEN2k/TiN # we already have a scf density

  *   x aim

# creates a default TiN.inaim (bond critical points)

  *   x aim

# executes aim with the default input

so I do
" x aim"
where it should create the
"TiN.inaim" file
but it does not create it.
So, I still have the problem of how to create the "case.inaim" and what is the 
meaning of the different parameters in this file.
On the other hand; how to plot the electron density of Ti d-orbitals

Saludos

Pablo
____
De: delamora 

Thank you, I will

Pablo


Try looking in the lecture notes on the W2k page. I am sure you will find a 
Based exercise.

_
Professor Laurence Marks


On Sat, Mar 21, 2020, 20:26 delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k community
I want to do bader analysis, but I find the usersguide difficult to use for the 
case.inaim;
The usersguide gives two very different inputs, with "CRIT" or "SURF" in the 
first line
Are these the only options? What do they mean?
The first case has 5 lines and the second has 8
These lines are not explaines.

There is supposedly ".../SRC aim/Notes.txt", but I did not find it in last two 
WIEN2k versions, there is only "bader.ps<http://bader.ps>", but it does not 
deal in explaining the use of "aim"

So I need help to find how to run the aim package and how to read the results

Cheers

Pablo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D0xs61xegbQB7LPe-UHE8597FeNLIBuRNx0zWRaCEHrU2u08CRIqBj2WOc_wRv46idWtnw$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D0xs61xegbQB7LPe-UHE8597FeNLIBuRNx0zWRaCEHrU2u08CRIqBj2WOc_wRv5837qvPQ$
___
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

Re: [Wien] Bader

[delamora]

Thank you, I will

Pablo


Try looking in the lecture notes on the W2k page. I am sure you will find a 
Based exercise.

_
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<http://www.numis.northwestern.edu>

On Sat, Mar 21, 2020, 20:26 delamora 
mailto:delam...@unam.mx>> wrote:
Dear WIEN2k community
I want to do bader analysis, but I find the usersguide difficult to use for the 
case.inaim;
The usersguide gives two very different inputs, with "CRIT" or "SURF" in the 
first line
Are these the only options? What do they mean?
The first case has 5 lines and the second has 8
These lines are not explaines.

There is supposedly ".../SRC aim/Notes.txt", but I did not find it in last two 
WIEN2k versions, there is only "bader.ps<http://bader.ps>", but it does not 
deal in explaining the use of "aim"

So I need help to find how to run the aim package and how to read the results

Cheers

Pablo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D0xs61xegbQB7LPe-UHE8597FeNLIBuRNx0zWRaCEHrU2u08CRIqBj2WOc_wRv46idWtnw$
SEARCH the MAILING-LIST at:  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D0xs61xegbQB7LPe-UHE8597FeNLIBuRNx0zWRaCEHrU2u08CRIqBj2WOc_wRv5837qvPQ$
___
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] Bader

[delamora]

Dear WIEN2k community
I want to do bader analysis, but I find the usersguide difficult to use for the 
case.inaim;
The usersguide gives two very different inputs, with "CRIT" or "SURF" in the 
first line
Are these the only options? What do they mean?
The first case has 5 lines and the second has 8
These lines are not explaines.

There is supposedly ".../SRC aim/Notes.txt", but I did not find it in last two 
WIEN2k versions, there is only "bader.ps", but it does not deal in explaining 
the use of "aim"

So I need help to find how to run the aim package and how to read the results

Cheers

Pablo
___
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] Half metal, Fermi surfaces

[delamora]

Dear Wien2k community,
I have a half metal system, a dn spin gap can be seen in the bands and DOS, but 
when the Fermi surfaces are calculated there are some Fermi surfaces both, up 
and dn, directions

Cheers

Pablo
___
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] Ce does not converge

[delamora]

Dear WIEN2k community;
I tried to make a spin polarized calculation the Ce metal;
FCC a=b=c=5.16A with a U=5eV
and also an antiferromagnetic calculation
a=b=c/sqrt(2), c=5.16A
Ce up; 0,0,0
Ce dn; 1/2, 1/2, 1/2
and they did not converge with cc=0.001

for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000
:ENERGY convergence:  0 0 .69395000
:ENERGY convergence:  0 0 .00010918
:ENERGY convergence:  0 0 .00020010
:DIS  :  CHARGE DISTANCE   ( 0.0377909 for atom1 spin 1)  0.0820411
:DIS  :  CHARGE DISTANCE   ( 0.0301614 for atom1 spin 1)  0.0685493
:DIS  :  CHARGE DISTANCE   ( 0.0278653 for atom1 spin 1)  0.0641289

for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 
iterations

I find confusing that a simple calculation for a lanthanide element does not 
converge.

Pablo
___
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

Re: [Wien] Structure optimization of spinel

[delamora]

The spinel structure has AB2O4
There are many issues; If you dope, then you would replace some atoms by 
others, there you break the symmetry, no longer Fd-3m
This new atoms have a different size the position of the atoms and the cell 
parameters would also change.

Pablo

Dear Wien2k users,

  We are trying to simulate two spinel materials viz, ABCO4 
and AECO4. Both the spinels are cubic having Fd3m space group symmetry. Our 
query is, if we form a material AB(1-x)ExCO4, whether that would also be cubic 
or we have to optimize the geometry by successively operating volume, c/a and 
b/a and force optimization?

Waiting for your response eagerly.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
___
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] Interplane distance optimization for graphite

[delamora]

Dear WIEN community,
I have a technical question;
I try to optimize the graphite unit cell and when I try to get the interplane 
axis, C axis, I get a different answer if I use GGA or LDA; with GGA I get a 
large value, but with LDA I get the correct answer.
My intuition says that between planes the electron charge density is so low 
that the gradient of the GGA is irrelevant, but the approximations made for GGA 
break down in this situation.

Saludos

Pablo
___
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

Re: [Wien] Magnetic classification?

[delamora]

Asunto: [Wien] Magnetic classification?

Hello Wien2k users

Does the magnetic classification in the Wien2k community is done according the 
atomic magnetic moment or the total magnetic moment?

>From the following magnetic states which one is magnetic and which one is non 
>magnetic?

Diamagnetic   This magnetic component is very small except in 
superconductors,
for WIEN2k it is calculated as nonmagnetic
Paramagnetic  This ia at "high" temperatures that WIEN2k does not take 
into account
   the magnetic moments are disordered
 The following are magnetic
Ferromagnetic
Antiferromagnetic
Ferrimagnetic

Best regards
___
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

Re: [Wien] wien2k error during initialization

[delamora]

This seems to be a simple error, overlapping spheres, you have RMT=2.5


De: Wien  en nombre de Aamir Shafique 

Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at 
Asunto: [Wien] wien2k error during initialization

Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained 
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in  01.outputnn  for overlapping spheres,
   coordination and nearest neighbor distances
-> continue with sgroup or edit the 01.struct file (c/e)
c
 next is sgroup
>   sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: 3m13m1C3v
  Names of point group: -3m1  -3 2/m 1D3d
NOTE: atom positions and space group operations
Number and name of space group: 166 (R -3 m)
warning: !!! Bravais lattice has changed.
-> check in  01.outputsgroup  for proper symmetry, compare
   with your struct file and later with  01.outputs
   sgroup has also produced a new struct file based on your old one.
   If you see warnings above, consider to use the newly generated
   struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? 
(c/e)
c
 next is symmery
>   symmetry (16:28:06)  SPACE GROUP CONTAINS INVERSION
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
 -- ERROR --
 ERROR: (multiplicity of atom   1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   2 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   3 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   2  ISYM:   6  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
 -- ERROR --
 ERROR: (multiplicity of atom   4 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:   1  ISYM:  12  NSYM   4
 ERROR: Check your struct file withx sgroup
 -- ERROR --
-> check in  01.outputs  the symmetry operations,
   the point symmetries and compare with results from sgroup
   if you find errors (often from rounding errors of positions), apply x 
patchsymm
-> continue with lstart or edit the 01.struct_st file (c/e/x)
Can you give some suggestion?
I have the struct file to this email.


With Best Regards,



Aamir Shafique

-
Postdoctoral fellow

Physical Sciences and Engineering

• King Abdullah University of Science and Technology

Thuwal 23955, Saudia Arabia.

• Direct - +966  54  5351602

• Email – aamir.shafi...@kaust.edu.sa

___
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] gmin and gmax in case.outputd

[delamora]

I find a small error in case.outputd
At the beginning of the file I see
=
gmin =4.8
gmax =   12.0
...
   KVEC(27) = 00   -84.7329786
   KVEC(28) =-3   -3   -74.842637   24
...
   KVEC(   271) = 7   -1  -19   11.994038   48
   KVEC(   272) =11   -1  -17   11.994038   48
SIZE INCLUDING STAR MEMBERS =   8801
 =>  272 FOURIER COEFFICIENTS CALCULATED UP TO GMIN<=
   272 FOURIER COEFFICIENTS CALCULATED UP TO GMAX

This last GMIN has the wrong number of "FOURIER COEFFICIENTS", it gives 272 and 
it should be 27

Pablo de la Mora
___
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

Re: [Wien] Super cell reg-LiMn2O4

[delamora]

I forget how to multiply...
It is "formula units" that should be taken into account and not primitive cells
With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms
  This could be done, but it requires a lot of computer time

So, if you do it with a 2x2x2 supercell you would have an approximation, but 
not a bad one.



LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 = **1,200** => 1,400 atoms


LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
___
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

Re: [Wien] Super cell reg-LiMn2O4

[delamora]

LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 = **1,200** => 1,400 atoms


LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
___
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

Re: [Wien] Super cell reg-LiMn2O4

[delamora]

LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
___
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

Re: [Wien] Issue regarding default iteration (40) in scf calculation during mbj calculation

[delamora]

What I see is
run -i120
if this is the case, there is a space missing, it should be
run -i  120


 Mensaje original 
De: Indranil mal 
Fecha: 30/5/19 1:49 PM (GMT-06:00)
A: A Mailing list for WIEN2k users 
Asunto: [Wien] Issue regarding default iteration (40) in scf calculation during 
mbj calculation

Dear users and respected sir,
  I am trying to calculate band structure of TiC basic unit 
cell system using mbj potential with a pc with serial compilation. However, 
every time the SCF iteration stops at 40 cycle then I am compiling "run_lapw
-NI  -i120" still in the next step it stops after 4o iterations.

Please help


Thanking you

Indranil
___
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

Re: [Wien] Help on Core hole calculations

[delamora]

See the end
===

So, you are saying that from this file

Title
P   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=ang
 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM  -1: X=0.3550 Y=0.3550 Z=0.3550
ATOM  -1:X= 0.6450 Y=0.6450 Z=0.6450
ATOM  -1:X= 0.8550 Y=0.8550 Z=0.8550
ATOM  -1:X= 0.1450 Y=0.1450 Z=0.1450
Fe NPT=  781  R0=0.5000 RMT=2.   Z: 26.000

ATOM   2: X=0.9449 Y=0.5550 Z=0.2500
ATOM   2:X= 0.0551 Y=0.4450 Z=0.7500
ATOM   2:X= 0.5550 Y=0.2500 Z=0.9449
ATOM   2:X= 0.4450 Y=0.7500 Z=0.0551
ATOM   2:X= 0.2500 Y=0.9449 Z=0.5550
ATOM   2:X= 0.7500 Y=0.0551 Z=0.4450
O  NPT=  781  R0=0.0001 RMT=2.   Z:  8.000


After splitting and symmetrizing, I will arrive at this


R   LATTICE,NONEQUIV.ATOMS:  3 161_R3c

  9.519303  9.519303 26.005203 90.00 90.00120.00
ATOM  -1: X=0.1450 Y=0.1450 Z=0.1450
Fe1NPT=  781  R0=0.5000 RMT= 1.97Z: 26.000
ATOM  -2: X=0.0551 Y=0.7500 Z=0.4450
O  NPT=  781  R0=0.0001 RMT= 1.69Z:  8.000
ATOM  -3: X=0.3550 Y=0.3550 Z=0.3550
Fe2NPT=  781  R0=0.5000 RMT= 1.97Z: 26.000



Now, oxygen had multiplicity 6 and now it has 1. Is this correct? Also

The original cell has 10 atoms and this one has much less and it is quite 
different from the original.

===

The crystal is SG 161, I only put the fist position.
There are two Fe1 (up), two Fe2 (dn) and 6 O

I started with the 'P' lattice (above) and from the 4 Fe I took the 1st and 3th 
as Fe2 and 2nd and 4th as Fe1
You can play other combinations, but this seems the best; each O has two Fe1and 
two Fe2 forming a cross.

Pablo
___
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

Re: [Wien] Help on Core hole calculations

[delamora]

Sorry
It should be

P   LATTICE,NONEQUIV.ATOMS:  4 =>

P   LATTICE,NONEQUIV.ATOMS: 2




Thank you for your valuable feedback, I appreciate it very much. I still do not 
know how to create the structure file. Please see below.


No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Instead,
i) remove the spacegroup and change to "R"-lattice.

*
Change

Title
R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c
MODE OF CALC=RELA unit=ang
  9.519310  9.519310 26.005287 90.00 90.00120.00
ATOM  -1: X=0.3550 Y=0.3550 Z=0.3550

to

Title
P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=ang
 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM  -1: X=0.1450 Y=0.1450 Z=0.1450

where

10.263863 and 55.256000

you can get it from xcrysden

In this way you have 4 Fe and 6 O

*


ii) split the 4 Fe positions into 2 and 2 (Fe1 and Fe2). This splitting can be 
done in different ways (up-up-dn-dn along z; or in other ways. Please check 
literature which one is correct). After nn (or sgroup) you should have only 2 
Fe positions. 2 Fe positions for each Fe1 and Fe2 or one for each Fe atom? The 
steps are not clear for me. The initial structure has 10 atoms per unit cell 
(SG=167 file attached), then you say I should select R and then click on 
“split”. This creates a new inequivalent Fe atom and leaves the previous with 3 
positions. So for the second atom I created a new position and removed one 
position from the first atom. This leaves 2 Fe atoms, Fe1 and Fe2, with two 
positions each and of course MULT=2 for each. However, when I run nn this 
suggests a new inequivalent oxygen atom. If accept this and run sgroup, sgroup 
suggests a new space group R32 (155) and I end up with two inequivalent Fe 
atoms with MULT=2 for each Fe atom and two inequivalent oxygen atoms. Could you 
please elaborate in more detail how to create the structure with two 
inequivalent Fe atoms (Fe1 and Fe2) and MULT=1. How many atoms the final cell 
should have?


Much more critical than where to add the extra electron is, that you now

create a big supercell (as big as you can handle), break symmetry and

Cells must always be neutral. Either you have a huge core leakage (NEVER

change cutt-off to -4Ry, it means huge core leakage), or you have done
something wrong when putting the extra electron or the background
charge. It could also be that your core-hole atom has MULT=2, then
obviously you would have to add 2 electrons - but you should never have
core-hole atoms with MULT=2 (see above).


I checked this and I have MULT=2 so I have to make sure that I have MULT=1 for, 
say, Fe1 and this depends on the structure file, that I do not know how to make 
(see above). Still I do not understand what is called background charge.

I’ll appreciate your comments


Best regards




Dr. Israel Pérez


Institute of Engineering and Technology

Department of Physics and Mathematics,

Universidad Autónoma de Ciudad Juárez

Av. del Charro 450 Nte., Col. Partido Romero,

Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310

Tel: +52 (656) 688 4887


National Council of Science and Technology

Insurgentes Sur No. 1582,

Col. Crédito Constructor,  C.P. 03940

Del. Benito Juárez, México D. F.


From: Israel Omar Perez Lopez
Sent: Thursday, May 16, 2019 7:51:23 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Help on Core hole calculations


Dear all

I few days ago I sent this email but I noticed that it appears in the mailing 
list as SING IN ALERT and since I have not received any reply I thought that 
perhaps it was considered as a malicious mail. So I decided to send it again 
through this email account. I apologise if this causes inconveniences but I 
really need some feedback.

I have read some of the discussions in the mailing list 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html) 
and somewhere else but I couldn’t find some useful information to solve my 
doubts; I actually got more confused. I am doing core hole calculations for 
alpha-Fe2O3 (hematite) and I want to compute just the DOS for this system for 
holes from Fe 1s, 2p, and 3s (and possibly 3p). I have some doubts regarding 
the correct procedure. I would appreciate any feedback on the following points.

1) I am not sure if the crystal structure I made is correct. As a starting 
point I used the .cif file downloaded from AMCSD web site with space group R-3c 
(167), then converted it to .struct file with RMT Fe=1.91, RMT O=1.64. This 
structure is corundum and all Fe atoms are equivalent. However, to reproduce 
experimental observations, spin-polarized calculations with LDA+U are required. 
So I need to make Fe atoms nonequivalent and assign the spin orientation along 
the [0001] direction, with Fe atoms alternating spin in planes {0001}. For this 
I created a 1X1X1 supercell (just to test) from the original file and 

Re: [Wien] Help on Core hole calculations

[delamora]

Sorry
It should be

P   LATTICE,NONEQUIV.ATOMS:  4 =>

P   LATTICE,NONEQUIV.ATOMS: 2




Thank you for your valuable feedback, I appreciate it very much. I still do not 
know how to create the structure file. Please see below.


No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Instead,
i) remove the spacegroup and change to "R"-lattice.

*
Change

Title
R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c
MODE OF CALC=RELA unit=ang
  9.519310  9.519310 26.005287 90.00 90.00120.00
ATOM  -1: X=0.3550 Y=0.3550 Z=0.3550

to

Title
P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=ang
 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM  -1: X=0.1450 Y=0.1450 Z=0.1450

where

10.263863 and 55.256000

you can get it from xcrysden

In this way you have 4 Fe and 6 O

*


ii) split the 4 Fe positions into 2 and 2 (Fe1 and Fe2). This splitting can be 
done in different ways (up-up-dn-dn along z; or in other ways. Please check 
literature which one is correct). After nn (or sgroup) you should have only 2 
Fe positions. 2 Fe positions for each Fe1 and Fe2 or one for each Fe atom? The 
steps are not clear for me. The initial structure has 10 atoms per unit cell 
(SG=167 file attached), then you say I should select R and then click on 
“split”. This creates a new inequivalent Fe atom and leaves the previous with 3 
positions. So for the second atom I created a new position and removed one 
position from the first atom. This leaves 2 Fe atoms, Fe1 and Fe2, with two 
positions each and of course MULT=2 for each. However, when I run nn this 
suggests a new inequivalent oxygen atom. If accept this and run sgroup, sgroup 
suggests a new space group R32 (155) and I end up with two inequivalent Fe 
atoms with MULT=2 for each Fe atom and two inequivalent oxygen atoms. Could you 
please elaborate in more detail how to create the structure with two 
inequivalent Fe atoms (Fe1 and Fe2) and MULT=1. How many atoms the final cell 
should have?


Much more critical than where to add the extra electron is, that you now

create a big supercell (as big as you can handle), break symmetry and

Cells must always be neutral. Either you have a huge core leakage (NEVER

change cutt-off to -4Ry, it means huge core leakage), or you have done
something wrong when putting the extra electron or the background
charge. It could also be that your core-hole atom has MULT=2, then
obviously you would have to add 2 electrons - but you should never have
core-hole atoms with MULT=2 (see above).


I checked this and I have MULT=2 so I have to make sure that I have MULT=1 for, 
say, Fe1 and this depends on the structure file, that I do not know how to make 
(see above). Still I do not understand what is called background charge.

I’ll appreciate your comments


Best regards




Dr. Israel Pérez


Institute of Engineering and Technology

Department of Physics and Mathematics,

Universidad Autónoma de Ciudad Juárez

Av. del Charro 450 Nte., Col. Partido Romero,

Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310

Tel: +52 (656) 688 4887


National Council of Science and Technology

Insurgentes Sur No. 1582,

Col. Crédito Constructor,  C.P. 03940

Del. Benito Juárez, México D. F.


From: Israel Omar Perez Lopez
Sent: Thursday, May 16, 2019 7:51:23 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Help on Core hole calculations


Dear all

I few days ago I sent this email but I noticed that it appears in the mailing 
list as SING IN ALERT and since I have not received any reply I thought that 
perhaps it was considered as a malicious mail. So I decided to send it again 
through this email account. I apologise if this causes inconveniences but I 
really need some feedback.

I have read some of the discussions in the mailing list 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html) 
and somewhere else but I couldn’t find some useful information to solve my 
doubts; I actually got more confused. I am doing core hole calculations for 
alpha-Fe2O3 (hematite) and I want to compute just the DOS for this system for 
holes from Fe 1s, 2p, and 3s (and possibly 3p). I have some doubts regarding 
the correct procedure. I would appreciate any feedback on the following points.

1) I am not sure if the crystal structure I made is correct. As a starting 
point I used the .cif file downloaded from AMCSD web site with space group R-3c 
(167), then converted it to .struct file with RMT Fe=1.91, RMT O=1.64. This 
structure is corundum and all Fe atoms are equivalent. However, to reproduce 
experimental observations, spin-polarized calculations with LDA+U are required. 
So I need to make Fe atoms nonequivalent and assign the spin orientation along 
the [0001] direction, with Fe atoms alternating spin in planes {0001}. For this 
I created a 1X1X1 supercell (just to test) from the original file and 

Re: [Wien] Help on Core hole calculations

[delamora]

Thank you for your valuable feedback, I appreciate it very much. I still do not 
know how to create the structure file. Please see below.


No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Instead,
i) remove the spacegroup and change to "R"-lattice.

*
Change

Title
R   LATTICE,NONEQUIV.ATOMS:  2 167_R-3c
MODE OF CALC=RELA unit=ang
  9.519310  9.519310 26.005287 90.00 90.00120.00
ATOM  -1: X=0.3550 Y=0.3550 Z=0.3550

to

Title
P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=ang
 10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM  -1: X=0.1450 Y=0.1450 Z=0.1450

where

10.263863 and 55.256000

you can get it from xcrysden

In this way you have 4 Fe and 6 O

*


ii) split the 4 Fe positions into 2 and 2 (Fe1 and Fe2). This splitting can be 
done in different ways (up-up-dn-dn along z; or in other ways. Please check 
literature which one is correct). After nn (or sgroup) you should have only 2 
Fe positions. 2 Fe positions for each Fe1 and Fe2 or one for each Fe atom? The 
steps are not clear for me. The initial structure has 10 atoms per unit cell 
(SG=167 file attached), then you say I should select R and then click on 
“split”. This creates a new inequivalent Fe atom and leaves the previous with 3 
positions. So for the second atom I created a new position and removed one 
position from the first atom. This leaves 2 Fe atoms, Fe1 and Fe2, with two 
positions each and of course MULT=2 for each. However, when I run nn this 
suggests a new inequivalent oxygen atom. If accept this and run sgroup, sgroup 
suggests a new space group R32 (155) and I end up with two inequivalent Fe 
atoms with MULT=2 for each Fe atom and two inequivalent oxygen atoms. Could you 
please elaborate in more detail how to create the structure with two 
inequivalent Fe atoms (Fe1 and Fe2) and MULT=1. How many atoms the final cell 
should have?


Much more critical than where to add the extra electron is, that you now

create a big supercell (as big as you can handle), break symmetry and

Cells must always be neutral. Either you have a huge core leakage (NEVER

change cutt-off to -4Ry, it means huge core leakage), or you have done
something wrong when putting the extra electron or the background
charge. It could also be that your core-hole atom has MULT=2, then
obviously you would have to add 2 electrons - but you should never have
core-hole atoms with MULT=2 (see above).


I checked this and I have MULT=2 so I have to make sure that I have MULT=1 for, 
say, Fe1 and this depends on the structure file, that I do not know how to make 
(see above). Still I do not understand what is called background charge.

I’ll appreciate your comments


Best regards




Dr. Israel Pérez


Institute of Engineering and Technology

Department of Physics and Mathematics,

Universidad Autónoma de Ciudad Juárez

Av. del Charro 450 Nte., Col. Partido Romero,

Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310

Tel: +52 (656) 688 4887


National Council of Science and Technology

Insurgentes Sur No. 1582,

Col. Crédito Constructor,  C.P. 03940

Del. Benito Juárez, México D. F.


From: Israel Omar Perez Lopez
Sent: Thursday, May 16, 2019 7:51:23 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Help on Core hole calculations


Dear all

I few days ago I sent this email but I noticed that it appears in the mailing 
list as SING IN ALERT and since I have not received any reply I thought that 
perhaps it was considered as a malicious mail. So I decided to send it again 
through this email account. I apologise if this causes inconveniences but I 
really need some feedback.

I have read some of the discussions in the mailing list 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html) 
and somewhere else but I couldn’t find some useful information to solve my 
doubts; I actually got more confused. I am doing core hole calculations for 
alpha-Fe2O3 (hematite) and I want to compute just the DOS for this system for 
holes from Fe 1s, 2p, and 3s (and possibly 3p). I have some doubts regarding 
the correct procedure. I would appreciate any feedback on the following points.

1) I am not sure if the crystal structure I made is correct. As a starting 
point I used the .cif file downloaded from AMCSD web site with space group R-3c 
(167), then converted it to .struct file with RMT Fe=1.91, RMT O=1.64. This 
structure is corundum and all Fe atoms are equivalent. However, to reproduce 
experimental observations, spin-polarized calculations with LDA+U are required. 
So I need to make Fe atoms nonequivalent and assign the spin orientation along 
the [0001] direction, with Fe atoms alternating spin in planes {0001}. For this 
I created a 1X1X1 supercell (just to test) from the original file and later 
execute x nn, x sgroup and x symmetry. Sgroup suggested a new space group P3c1 

[Wien] Help on Core hole calculations

[delamora]

Estimado Israel,

You make long questions, and people do not read them

What about this cell

R   LATTICE,NONEQUIV.ATOMS:  3 161_R3c
  9.519303  9.519303 26.005203 90.00 90.00120.00
ATOM  -1: X=0.1450 Y=0.1450 Z=0.1450
Fe1NPT=  781  R0=0.5000 RMT= 1.97Z: 26.000
ATOM  -2: X=0.0551 Y=0.7500 Z=0.4450
O  NPT=  781  R0=0.0001 RMT= 1.69Z:  8.000
ATOM  -3: X=0.3550 Y=0.3550 Z=0.3550
Fe2NPT=  781  R0=0.5000 RMT= 1.97Z: 26.000

which you can even run with "runafm" (but without Hubbard U) with

-1 0 0  0
0 -1 0  0
0 0 -1  0

Saludos

Pablo
___
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] Optic

[delamora]

Dear WIEN2k community;
I am trying to learn about the optical properties that can be calculated, I 
have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite 
complicated.
Is there a text where one can learn about this subject without too many 
equations?

Cheers

Pablo
___
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

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[delamora]

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by 
one layer?
Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, 
ZnO; 3.81, so how can you put them one on top of the other?


Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, 
just two layers for now. Your response is highly appreciated.

Kind regards

Lawal


On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora  wrote:



Dear Developers and Users,

I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.

Your question is not clear... There are many possibilities
Do you want to put two layers? What materials do you want to put? Maybe you put 
two semiconductors, but together they are not semiconductors

___
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
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

___
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

Re: [Wien] Need help to generate unit cell for semiconductor heterostructure

[delamora]

Dear Developers and Users,

I need your help to generate unit cell of a semiconductor structure of two 
layers of different materials. Any hint is highly appreciated.

Your question is not clear... There are many possibilities
Do you want to put two layers? What materials do you want to put? Maybe you put 
two semiconductors, but together they are not semiconductors
___
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

Re: [Wien] Interstitial magnetic moment

[delamora]

Free electrons do not contribute to the magnetic moment, this magnetic moment 
is due to localized electrons around atoms, but go out of the MT sphere.


De: Wien  en nombre de Wien2k User 

Enviado: viernes, 19 de abril de 2019 07:01 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Interstitial magnetic moment

i have a metal but I also want to interpret the value of the interstitial 
moment and say that it is because of the mettalic behavior? is it true or not? 
otherwise I have verfier the strcture of band and I have a metal.

Thank you

Le ven. 19 avr. 2019 à 13:34, Laurence Marks 
mailto:l-ma...@northwestern.edu>> a écrit :
No it does not.

To work out what is going on you (note bold) should look at the DOS and/or the 
output files, in particular case.scf2up/dn and case.scfm.

On Fri, Apr 19, 2019 at 12:15 PM Wien2k User 
mailto:wien2k.u...@gmail.com>> wrote:
Dear WIEN2k users;

does a relatively large value (1muB-2muB) of the interstitial magnetic moment 
mean a metallic behavior of the material as a result of the presence of 
electrons in this region? if it is no, what is the origin of this value?


--
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
___
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
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