Re: [Wien] Energy of 4f levels in paramagnetic bands

[Laurence Marks]

I am highly dubious of +U for 4f, as it dumps them low in many cases. I
suggest using -eece and (if you must) runsp_c. You can also use runsp_c
with +U if you want.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
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, Feb 20, 2023, 05:19 pluto via Wien 
wrote:

> Dear All,
>
> I am calculating one of the Kagome materials. It includes a 4f element.
>
> I need non-magnetic bands, because my experiments are made above the
> magnetic transition temperature. People typically use U around 6 eV on
> the 4f level for this material. I know that paramagnetic phase of
> local-moment 4f compound is more complicated, but people often
> approximate it with non-magnetic DFT bands.
>
> The problem is that without FM the 4f bands are not exchange split and
> they land around the Fermi level, obscuring the interesting valence
> bands. And with magnetic calculation (runsp) all non-4f bands are
> slightly exchange split, which I need to avoid.
>
> Is there a way to artificially shift the 4s level somewhere? Or just to
> remove them, treat them as core? I understand these kind of procedures
> are called the "frozen core approx.".
>
> Best,
> Lukasz
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Re: [Wien] Energy of 4f levels in paramagnetic bands

[Jindrich Kolorenc]

Dear Lukasz,

The recipe how to perform open-core calculations in wien2k can be found
here:

  http://susi.theochem.tuwien.ac.at/reg_user/faq/open_core.html

Best regards,
Jindrich


On Mon, 20 Feb 2023, 12:19 PM (+0100), pluto via Wien wrote:
> Dear All,
> 
> I am calculating one of the Kagome materials. It includes a 4f
> element.
> 
> I need non-magnetic bands, because my experiments are made above the 
> magnetic transition temperature. People typically use U around 6 eV
> on the 4f level for this material. I know that paramagnetic phase of 
> local-moment 4f compound is more complicated, but people often 
> approximate it with non-magnetic DFT bands.
> 
> The problem is that without FM the 4f bands are not exchange split
> and they land around the Fermi level, obscuring the interesting
> valence bands. And with magnetic calculation (runsp) all non-4f bands
> are slightly exchange split, which I need to avoid.
> 
> Is there a way to artificially shift the 4s level somewhere? Or just
> to remove them, treat them as core? I understand these kind of
> procedures are called the "frozen core approx.".
> 
> Best,
> Lukasz
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Re: [Wien] Energy of 4f levels in paramagnetic bands

[pluto via Wien]

Is there a way to artificially shift the 4s level somewhere?


Of course I meant the 4f level. Sorry for the typo.

Lukasz


On 2023-02-20 12:19, pluto via Wien wrote:

Dear All,

I am calculating one of the Kagome materials. It includes a 4f element.

I need non-magnetic bands, because my experiments are made above the
magnetic transition temperature. People typically use U around 6 eV on
the 4f level for this material. I know that paramagnetic phase of
local-moment 4f compound is more complicated, but people often
approximate it with non-magnetic DFT bands.

The problem is that without FM the 4f bands are not exchange split and
they land around the Fermi level, obscuring the interesting valence
bands. And with magnetic calculation (runsp) all non-4f bands are
slightly exchange split, which I need to avoid.

Is there a way to artificially shift the 4s level somewhere? Or just
to remove them, treat them as core? I understand these kind of
procedures are called the "frozen core approx.".

Best,
Lukasz
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[Wien] Energy of 4f levels in paramagnetic bands

[pluto via Wien]

Dear All,

I am calculating one of the Kagome materials. It includes a 4f element.

I need non-magnetic bands, because my experiments are made above the 
magnetic transition temperature. People typically use U around 6 eV on 
the 4f level for this material. I know that paramagnetic phase of 
local-moment 4f compound is more complicated, but people often 
approximate it with non-magnetic DFT bands.


The problem is that without FM the 4f bands are not exchange split and 
they land around the Fermi level, obscuring the interesting valence 
bands. And with magnetic calculation (runsp) all non-4f bands are 
slightly exchange split, which I need to avoid.


Is there a way to artificially shift the 4s level somewhere? Or just to 
remove them, treat them as core? I understand these kind of procedures 
are called the "frozen core approx.".


Best,
Lukasz
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Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

[Gargee Bhattacharyya]

Dear Sir,

Thank you for your helpful suggestions. Yes, I noticed the different RMT
used for the two calculations. However, I did not set any reduction % for
both the structures, and the initial RMT for both initial and final
structures were the same. I will make sure to use the same RMT and run the
calculations.

RKmax was set to 7, but I will try with 5.5 to 6.5.

Yes, you are right, I started with GPAW calculations and took the optimized
structures from there. These were just for checking whether I can compare
the energy difference.

Okay, I will do volume optimization with Win2k and make a supercell as
you suggested and I can run with Win2k.



Thank you,
Gargee


On Wed, 11 May 2022 at 19:29, Laurence Marks 
wrote:

> Oops, I missed the RMTs -- as almost always, Peter is right.
>
> N.B., In this case the constraints mode should work. If you run into
> problems contact Peter or me -- this mode is still a bit experimental, not
> automated.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> 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 Wed, May 11, 2022, 12:20 PM Peter Blaha 
> wrote:
>
>> Well, the main explanation is quite simple: Of course you have to use
>> IDENTICAL RMTs for the 2 calculations.
>>
>> I can see 1.97 and 2.23  for Ru and 1.61 and 1.17 for N.
>>
>> This is as if you would use 2 different pseudopotentials and compare the
>> energies.
>>
>> Since the N2 forces you to use small N spheres, you have to use them
>> allways. The Ru should be chosen according to the minimum distances.
>> Everything between 2.0 and 2.2 is probably fine.
>>
>> I'd even start with RKmax=5.5, but eventually increase it to 6 or 6.5
>> later to check if the total energy difference remains constant.
>>
>> In addition your cell is  "funny".  Why would you use such a rectangular
>> cell with 20 and 10 bohr ???
>>
>> And, as already mentioned by L.Marks, in WIEN2k it is much more efficient
>> to use slabs with inversion symmetry, which can be easily obtained by
>> putting the N atoms on both sides of the slab.
>>
>> You probably started with a GPAW structure, but WIEN2k has very nice
>> tools to make such calculations.
>>
>> You should first optimize the bulk Ru structure (at least the volume).
>> Using the lowest energy structure you can easily create surface slabs
>> with x supercells  (to start with I'd suggest a 3x3x2 or 3x3x3
>> supercell), and then put a N2 molecule by hand on both sides of the slab
>> keeping inversion symmetry.
>>
>> run_law -fc 10; save unrelaxed; run_lapw -min;   save relaxed
>>
>> In the same directory, you could now
>>
>> i) manually move the 2 N atoms apart and do the same steps as before
>>
>> ii) use the "constraints" option of mixer to increase the N-N distance to
>> a large (desired) value. This option even allows you to get the barrier
>> height, not just the energy of the starting and final structures. It may
>> need some fine-tuning of some input parameters, but when you watch the N-N
>> distances (and the energies) during the run you should be able to make it.
>>
>> Regards
>>
>> Peter Blaha
>> Am 11.05.2022 um 08:57 schrieb Gargee Bhattacharyya:
>>
>> Dear Developers,
>>
>> I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on
>> slurm cluster. I am using the following command in my slurm job script:
>>
>> *run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*
>>
>>
>> I am trying to compare barrier height for N2 dissociation on the Ru
>> (0001) surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab
>> with N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701
>> Å using K mesh 3*6*1. I have calculated the energy difference as: *1.39
>> eV.* My question is:
>>
>> 1. When I am running scf calculation with the optimized structures and
>> comparing the energy difference, I am not getting the same. I have used the
>> same two structures and used 3*6*1 non shifted K mesh. The total energy
>> difference I found was : 0.0416 Ry = *0.57 eV*
>> I am using non-spin polarized calculations and using LDA exchange
>> functional.
>>
>> The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed
>> Ru) are attached herewith.
>>
>> It would be helpful if you let me know whether I have done anything wrong
>> in the calculation so that I can compare the energy difference GPAW and
>> Win2k.
>>
>>
>> Kind regards
>> Gargee
>>
>>
>>
>> --
>> Kind regards
>> Gargee Bhattacharyya
>> Postdoctoral Fellow
>> Department of Physics and Astronomy
>> Aarhus University
>> Ny Munkegade 120
>> 8000 Aarhus C
>> Denmark
>>
>>
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>  
>> 

Re: [Wien] Energy comparison

[Peter Blaha]

Dear WIEN2k community,
To optimize the internal coordinates by minimizing the forces it 
should not do it with SOC.


You can even switch on SO selectively for atoms, who do not have forces, 
and switch it off for atoms with free positions.



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?


Yes of course. Please use identical parameters when comparing the 
energies. In particular the Emax in case.in1 affects E-tot and should be 
chosen as high as possible and probably checked by comparing the results 
for 2 different Emax.


In addition, if you have p-semicore states of heavy elements, RLOs are 
beneficial to get better E-tot convergence.


Regards



Saludos

Pablo

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--
---
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

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[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
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Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

[Laurence Marks]

Oops, I missed the RMTs -- as almost always, Peter is right.

N.B., In this case the constraints mode should work. If you run into
problems contact Peter or me -- this mode is still a bit experimental, not
automated.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
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 Wed, May 11, 2022, 12:20 PM Peter Blaha 
wrote:

> Well, the main explanation is quite simple: Of course you have to use
> IDENTICAL RMTs for the 2 calculations.
>
> I can see 1.97 and 2.23  for Ru and 1.61 and 1.17 for N.
>
> This is as if you would use 2 different pseudopotentials and compare the
> energies.
>
> Since the N2 forces you to use small N spheres, you have to use them
> allways. The Ru should be chosen according to the minimum distances.
> Everything between 2.0 and 2.2 is probably fine.
>
> I'd even start with RKmax=5.5, but eventually increase it to 6 or 6.5
> later to check if the total energy difference remains constant.
>
> In addition your cell is  "funny".  Why would you use such a rectangular
> cell with 20 and 10 bohr ???
>
> And, as already mentioned by L.Marks, in WIEN2k it is much more efficient
> to use slabs with inversion symmetry, which can be easily obtained by
> putting the N atoms on both sides of the slab.
>
> You probably started with a GPAW structure, but WIEN2k has very nice tools
> to make such calculations.
>
> You should first optimize the bulk Ru structure (at least the volume).
> Using the lowest energy structure you can easily create surface slabs
> with x supercells  (to start with I'd suggest a 3x3x2 or 3x3x3
> supercell), and then put a N2 molecule by hand on both sides of the slab
> keeping inversion symmetry.
>
> run_law -fc 10; save unrelaxed; run_lapw -min;   save relaxed
>
> In the same directory, you could now
>
> i) manually move the 2 N atoms apart and do the same steps as before
>
> ii) use the "constraints" option of mixer to increase the N-N distance to
> a large (desired) value. This option even allows you to get the barrier
> height, not just the energy of the starting and final structures. It may
> need some fine-tuning of some input parameters, but when you watch the N-N
> distances (and the energies) during the run you should be able to make it.
>
> Regards
>
> Peter Blaha
> Am 11.05.2022 um 08:57 schrieb Gargee Bhattacharyya:
>
> Dear Developers,
>
> I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm
> cluster. I am using the following command in my slurm job script:
>
> *run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*
>
>
> I am trying to compare barrier height for N2 dissociation on the Ru (0001)
> surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab with
> N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701 Å
> using K mesh 3*6*1. I have calculated the energy difference as: *1.39 eV.*
> My question is:
>
> 1. When I am running scf calculation with the optimized structures and
> comparing the energy difference, I am not getting the same. I have used the
> same two structures and used 3*6*1 non shifted K mesh. The total energy
> difference I found was : 0.0416 Ry = *0.57 eV*
> I am using non-spin polarized calculations and using LDA exchange
> functional.
>
> The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed Ru)
> are attached herewith.
>
> It would be helpful if you let me know whether I have done anything wrong
> in the calculation so that I can compare the energy difference GPAW and
> Win2k.
>
>
> Kind regards
> Gargee
>
>
>
> --
> Kind regards
> Gargee Bhattacharyya
> Postdoctoral Fellow
> Department of Physics and Astronomy
> Aarhus University
> Ny Munkegade 120
> 8000 Aarhus C
> Denmark
>
>
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://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 
> 

Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

[Peter Blaha]

Well, the main explanation is quite simple: Of course you have to use 
IDENTICAL RMTs for the 2 calculations.


I can see 1.97 and 2.23  for Ru and 1.61 and 1.17 for N.

This is as if you would use 2 different pseudopotentials and compare the 
energies.


Since the N2 forces you to use small N spheres, you have to use them 
allways. The Ru should be chosen according to the minimum distances. 
Everything between 2.0 and 2.2 is probably fine.


I'd even start with RKmax=5.5, but eventually increase it to 6 or 6.5 
later to check if the total energy difference remains constant.


In addition your cell is  "funny".  Why would you use such a rectangular 
cell with 20 and 10 bohr ???


And, as already mentioned by L.Marks, in WIEN2k it is much more 
efficient to use slabs with inversion symmetry, which can be easily 
obtained by putting the N atoms on both sides of the slab.


You probably started with a GPAW structure, but WIEN2k has very nice 
tools to make such calculations.


You should first optimize the bulk Ru structure (at least the volume). 
Using the lowest energy structure you can easily create surface slabs 
with x supercells  (to start with I'd suggest a 3x3x2 or 3x3x3 
supercell), and then put a N2 molecule by hand on both sides of the slab 
keeping inversion symmetry.


run_law -fc 10; save unrelaxed; run_lapw -min;   save relaxed

In the same directory, you could now

i) manually move the 2 N atoms apart and do the same steps as before

ii) use the "constraints" option of mixer to increase the N-N distance 
to a large (desired) value. This option even allows you to get the 
barrier height, not just the energy of the starting and final 
structures. It may need some fine-tuning of some input parameters, but 
when you watch the N-N distances (and the energies) during the run you 
should be able to make it.


Regards

Peter Blaha

Am 11.05.2022 um 08:57 schrieb Gargee Bhattacharyya:

Dear Developers,

I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on 
slurm cluster. I am using the following command in my slurm job script:


*run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*


I am trying to compare barrier height for N2 dissociation on the Ru 
(0001) surface. Using GPAW, previously I have optimized N2 adsorbed Ru 
slab with N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N 
distance 2.701 Å using K mesh 3*6*1. I have calculated the energy 
difference as: *1.39 eV.* My question is:


1. When I am running scf calculation with the optimized structures and 
comparing the energy difference, I am not getting the same. I have 
used the same two structures and used 3*6*1 non shifted K mesh. The 
total energy difference I found was : 0.0416 Ry = *0.57 eV*
I am using non-spin polarized calculations and using LDA exchange 
functional.


The initial structure (N2 adsorbed Ru) and final structure (2N 
adsorbed Ru) are attached herewith.


It would be helpful if you let me know whether I have done anything 
wrong in the calculation so that I can compare the energy difference 
GPAW and Win2k.



Kind regards
Gargee



--
Kind regards
Gargee Bhattacharyya
Postdoctoral Fellow
Department of Physics and Astronomy
Aarhus University
Ny Munkegade 120
8000 Aarhus C
Denmark



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--
---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

[Gargee Bhattacharyya]

Dear Lyudmila,

Thank you for your suggestion. I will check the RKMAX value and convergence
of the calculations.

On Wed, 11 May 2022 at 14:58, Laurence Marks 
wrote:

> With apologies to Lyudmila, I am pretty certain that you have done
> something wrong, since the difference is too large. Unfortunately it is
> impossible to say based just upon the struct files. You should check that
> the RKMAX is the same in the two cases, which is the most likely reason.
> The other is that you did not properly check that the calculation had
> converged since the default only has 40 iterations which may not be enough.
>
> Of course there are other things which are not appropriate with your
> structure such as the use of P1, fixing two layers and relaxing the top
> etc. However, these will not lead to a 0.8 eV difference.
>
>
> On Wed, May 11, 2022 at 1:58 AM Gargee Bhattacharyya <
> bhattacharyya.gar...@gmail.com> wrote:
>
>> Dear Developers,
>>
>> I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on
>> slurm cluster. I am using the following command in my slurm job script:
>>
>> *run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*
>>
>>
>> I am trying to compare barrier height for N2 dissociation on the Ru
>> (0001) surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab
>> with N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701
>> Å using K mesh 3*6*1. I have calculated the energy difference as: *1.39
>> eV.* My question is:
>>
>> 1. When I am running scf calculation with the optimized structures and
>> comparing the energy difference, I am not getting the same. I have used the
>> same two structures and used 3*6*1 non shifted K mesh. The total energy
>> difference I found was : 0.0416 Ry = *0.57 eV*
>> I am using non-spin polarized calculations and using LDA exchange
>> functional.
>>
>> The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed
>> Ru) are attached herewith.
>>
>> It would be helpful if you let me know whether I have done anything wrong
>> in the calculation so that I can compare the energy difference GPAW and
>> Win2k.
>>
>>
>> Kind regards
>> Gargee
>>
>>
>>
>> --
>> Kind regards
>> Gargee Bhattacharyya
>> Postdoctoral Fellow
>> Department of Physics and Astronomy
>> Aarhus University
>> Ny Munkegade 120
>> 8000 Aarhus C
>> Denmark
>>
>>
>> ___
>> Wien mailing list
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>>
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>>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> 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
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>


-- 
Kind regards
Gargee Bhattacharyya
Postdoctoral Fellow
Department of Physics and Astronomy
Aarhus University
Ny Munkegade 120
8000 Aarhus C
Denmark
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Re: [Wien] Energy difference comparison of Win2k with GPAW calculation

[Laurence Marks]

With apologies to Lyudmila, I am pretty certain that you have done
something wrong, since the difference is too large. Unfortunately it is
impossible to say based just upon the struct files. You should check that
the RKMAX is the same in the two cases, which is the most likely reason.
The other is that you did not properly check that the calculation had
converged since the default only has 40 iterations which may not be enough.

Of course there are other things which are not appropriate with your
structure such as the use of P1, fixing two layers and relaxing the top
etc. However, these will not lead to a 0.8 eV difference.


On Wed, May 11, 2022 at 1:58 AM Gargee Bhattacharyya <
bhattacharyya.gar...@gmail.com> wrote:

> Dear Developers,
>
> I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm
> cluster. I am using the following command in my slurm job script:
>
> *run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*
>
>
> I am trying to compare barrier height for N2 dissociation on the Ru (0001)
> surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab with
> N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701 Å
> using K mesh 3*6*1. I have calculated the energy difference as: *1.39 eV.*
> My question is:
>
> 1. When I am running scf calculation with the optimized structures and
> comparing the energy difference, I am not getting the same. I have used the
> same two structures and used 3*6*1 non shifted K mesh. The total energy
> difference I found was : 0.0416 Ry = *0.57 eV*
> I am using non-spin polarized calculations and using LDA exchange
> functional.
>
> The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed Ru)
> are attached herewith.
>
> It would be helpful if you let me know whether I have done anything wrong
> in the calculation so that I can compare the energy difference GPAW and
> Win2k.
>
>
> Kind regards
> Gargee
>
>
>
> --
> Kind regards
> Gargee Bhattacharyya
> Postdoctoral Fellow
> Department of Physics and Astronomy
> Aarhus University
> Ny Munkegade 120
> 8000 Aarhus C
> Denmark
>
>
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>
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] Energy difference comparison of Win2k with GPAW calculation

[Gargee Bhattacharyya]

Dear Developers,

I am a new user of WIEN2k. I am using WIEN2k version 18.2 running on slurm
cluster. I am using the following command in my slurm job script:

*run_lapw -NI -ec 0.0001 -cc 0.01 >& job_stats.txt*


I am trying to compare barrier height for N2 dissociation on the Ru (0001)
surface. Using GPAW, previously I have optimized N2 adsorbed Ru slab with
N-N distance 1.242 Å and 2N adsorbed Ru slab with N-N distance 2.701 Å
using K mesh 3*6*1. I have calculated the energy difference as: *1.39 eV.*
My question is:

1. When I am running scf calculation with the optimized structures and
comparing the energy difference, I am not getting the same. I have used the
same two structures and used 3*6*1 non shifted K mesh. The total energy
difference I found was : 0.0416 Ry = *0.57 eV*
I am using non-spin polarized calculations and using LDA exchange
functional.

The initial structure (N2 adsorbed Ru) and final structure (2N adsorbed Ru)
are attached herewith.

It would be helpful if you let me know whether I have done anything wrong
in the calculation so that I can compare the energy difference GPAW and
Win2k.


Kind regards
Gargee



-- 
Kind regards
Gargee Bhattacharyya
Postdoctoral Fellow
Department of Physics and Astronomy
Aarhus University
Ny Munkegade 120
8000 Aarhus C
Denmark


final.struct
Description: Binary data


initial.struct
Description: Binary data
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Re: [Wien] Energy in SCF NOT CONVERGED

[Sanjay Pachori]

Thank you very much for your proper guidence


On Thu, Aug 20, 2020 at 11:49 AM Peter Blaha 
wrote:

> It gives this message, because you made an error when editing the
> run_lapw line in optimize.job.
>
> > ERROR: option 0.0001 does not exist !
>
> You have to write:  run_lapw -ec 0.0001; not just: run_lapw 0.0001
>
> In any case, from the output on the screen for ETEST and CTEST  you can
> see that the calculations are VERY WELL converged.
>
> > ec cc and fc_conv 0 1 1
> > in cycle 37ETEST: .0001   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 38ETEST: .5000   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 39ETEST: 0   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> > in cycle 40ETEST: 0   CTEST: 0
> > hup: Command not found.
> >   LAPW0 END
> >   LAPW1 END
> >   LAPW2 END
> >   CORE  END
> >   MIXER END
> > ec cc and fc_conv 0 1 1
> >
> >>   energy in SCF NOT CONVERGED
> >
> > Although I have successfully completed volume optimization calculations
> > of the other materials of the same group. But in this, I am getting
> > error msg again and again. Kindly tell me the solution.
> > Thanks and Regards
> >
> > Sanjay Pachori
> >
> >
> >
> > ___
> > 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
> >
>
> --
>
>P.Blaha
> --
> 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
> ___
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> 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
>


-- 

Sanjay Pachori

Assistant Professor (Physics)
Jaipur National University

SIILAS Campus

Contact No. +91-9785459874

Jaipur- Rajasthan
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Re: [Wien] Energy in SCF NOT CONVERGED

[Peter Blaha]

It gives this message, because you made an error when editing the 
run_lapw line in optimize.job.



ERROR: option 0.0001 does not exist !


You have to write:  run_lapw -ec 0.0001; not just: run_lapw 0.0001

In any case, from the output on the screen for ETEST and CTEST  you can 
see that the calculations are VERY WELL converged.



ec cc and fc_conv 0 1 1
in cycle 37ETEST: .0001   CTEST: 0
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc and fc_conv 0 1 1
in cycle 38ETEST: .5000   CTEST: 0
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc and fc_conv 0 1 1
in cycle 39ETEST: 0   CTEST: 0
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc and fc_conv 0 1 1
in cycle 40ETEST: 0   CTEST: 0
hup: Command not found.
  LAPW0 END
  LAPW1 END
  LAPW2 END
  CORE  END
  MIXER END
ec cc and fc_conv 0 1 1


  energy in SCF NOT CONVERGED


Although I have successfully completed volume optimization calculations 
of the other materials of the same group. But in this, I am getting 
error msg again and again. Kindly tell me the solution.

Thanks and Regards

Sanjay Pachori



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--

  P.Blaha
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Energy in SCF NOT CONVERGED

[Serhat Ayık]

Look at the UG on page 246 (Chapter 12 Trouble Shooting)
*FERMI LEVEL not converged (or similar messages)...*
There are 2 suggestions under this heading. Try these in order. The problem
will be solved.
Regards

Sanjay Pachori , 20 Ağu 2020 Per, 06:10
tarihinde şunu yazdı:

> Dear WIEN2K Users,
> Greetings!
> I am using WIEN2k_19.1.
> After successfully initialize calculations completed using PBE-GGA or
> PBE-sol or LDA and WC-GGA potential functional. when I Use to do employing
> Volume optimization then I get The* Energy in SCF NOT CONVERGED *after 40
> cycles.
>
> starting parallel dstart at Wed Aug 19 18:25:44 IST 2020
>  .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 74.8u 0.2s 0:10.82 693.9% 0+0k 0+43672io 0pf+0w
> starting parallel dstart at Wed Aug 19 18:25:55 IST 2020
>  .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 69.2u 0.3s 0:09.64 721.4% 0+0k 0+64936io 0pf+0w
> starting parallel dstart at Wed Aug 19 18:26:05 IST 2020
>  .machine0 : processors
> running dstart in single mode
>  C  T F
> DSTART ENDS
> 70.9u 0.3s 0:09.70 734.5% 0+0k 0+41080io 0pf+0w
> 1.0u 0.0s 0:01.16 90.5% 0+0k 1752+41112io 8pf+0w
> clmextrapol_lapw has generated a new FASnI3.clmsum
> hup: Command not found.
> ERROR: option 0.0001 does not exist !
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 2ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 3ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 4ETEST: .260523605000   CTEST: .6330828
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 5ETEST: .007181875000   CTEST: .6436788
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 6ETEST: .076797275000   CTEST: .4728519
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 7ETEST: .115234725000   CTEST: .2760189
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 8ETEST: .101467475000   CTEST: .0339795
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 9ETEST: .03342193   CTEST: .0169500
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 10ETEST: .000824755000   CTEST: .0308164
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 11ETEST: .00011656   CTEST: .0327029
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 12ETEST: .00094405   CTEST: .0071320
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 13ETEST: .000488325000   CTEST: .0029098
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 14ETEST: .2974   CTEST: .0005357
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 15ETEST: .32275000   CTEST: .0002695
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 16ETEST: .1096   CTEST: .0001522
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 17ETEST: .00405000   CTEST: .227
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 18ETEST: .00095000   CTEST: .154
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 19ETEST: .00285000   CTEST: .073
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 20ETEST: .00245000   CTEST: .033
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 21ETEST: .00135000   CTEST: .011
> hup: Command not found.
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
>  CORE  END
>  MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 22ETEST: .00035000   CTEST: .003
> hup: Command not found

[Wien] Energy in SCF NOT CONVERGED

[Sanjay Pachori]

Dear WIEN2K Users,
Greetings!
I am using WIEN2k_19.1.
After successfully initialize calculations completed using PBE-GGA or
PBE-sol or LDA and WC-GGA potential functional. when I Use to do employing
Volume optimization then I get The* Energy in SCF NOT CONVERGED *after 40
cycles.

starting parallel dstart at Wed Aug 19 18:25:44 IST 2020
 .machine0 : processors
running dstart in single mode
 C  T F
DSTART ENDS
74.8u 0.2s 0:10.82 693.9% 0+0k 0+43672io 0pf+0w
starting parallel dstart at Wed Aug 19 18:25:55 IST 2020
 .machine0 : processors
running dstart in single mode
 C  T F
DSTART ENDS
69.2u 0.3s 0:09.64 721.4% 0+0k 0+64936io 0pf+0w
starting parallel dstart at Wed Aug 19 18:26:05 IST 2020
 .machine0 : processors
running dstart in single mode
 C  T F
DSTART ENDS
70.9u 0.3s 0:09.70 734.5% 0+0k 0+41080io 0pf+0w
1.0u 0.0s 0:01.16 90.5% 0+0k 1752+41112io 8pf+0w
clmextrapol_lapw has generated a new FASnI3.clmsum
hup: Command not found.
ERROR: option 0.0001 does not exist !
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 2ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 3ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 4ETEST: .260523605000   CTEST: .6330828
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 5ETEST: .007181875000   CTEST: .6436788
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 6ETEST: .076797275000   CTEST: .4728519
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 7ETEST: .115234725000   CTEST: .2760189
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 8ETEST: .101467475000   CTEST: .0339795
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 9ETEST: .03342193   CTEST: .0169500
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 10ETEST: .000824755000   CTEST: .0308164
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 11ETEST: .00011656   CTEST: .0327029
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 12ETEST: .00094405   CTEST: .0071320
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 13ETEST: .000488325000   CTEST: .0029098
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 14ETEST: .2974   CTEST: .0005357
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 15ETEST: .32275000   CTEST: .0002695
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 16ETEST: .1096   CTEST: .0001522
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 17ETEST: .00405000   CTEST: .227
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 18ETEST: .00095000   CTEST: .154
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 19ETEST: .00285000   CTEST: .073
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 20ETEST: .00245000   CTEST: .033
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 21ETEST: .00135000   CTEST: .011
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 22ETEST: .00035000   CTEST: .003
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 23ETEST: .0001   CTEST: .001
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 24ETEST: .5000   CTEST: .001
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 25ETEST: .5000   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 0 1 1
in cycle 26ETEST: .5000   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW1 END
 LAPW2 END
 COR

Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

I was trying hard to get you to work through your own science. I went
"soft" in my last email, indicating the direction (point defect science
101).

However, working out for you how to model this is too far. Maybe someone
else who works on EFG will. Or not.

_
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

On Mon, Jun 8, 2020, 16:32 Ashwani Kumar  wrote:

> Dear Dr. Marks,
> (a). which functionals you recommend.
> (b).And how should i model it.
> But same method reported for Ta -doped Hafnia. EFG matches very well with
> experimentally determined value. Even the assysmetry parameter matched to
> accuracy of ~17% (assymetry parameter seems to be sensitive to structure
> relaxation). Please see
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206
> 
> (Table IV),
>
> thanking you,
> A. kumar
>
> On Tue, Jun 9, 2020 at 1:35 AM Laurence Marks 
> wrote:
>
>>
>>
>>> ###Ta substitution for Ti in STO is a n-type semiconductor. Think it
>>> through.###
>>> Yes sir. But i do not dope Ta directly. It's by way of nuclear
>>> transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
>>> probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
>>> OS: +5).
>>>
>> Ta at a Ti site is a dopant.  There are only two reasonable
>> approximations:
>> a) Ta "as is" (neutral cell), where the extra Ta n-type state may be
>> localized or delocalized. Vanilla PBE may get this wrong. This models high
>> Ta doping levels.
>> b) A +ve charged cell (remove one electron) to model the n-type state
>> being "elsewhere", i.e. a dilute limit.
>>
>> Adding an electron makes little sense IMHO.
>>
>>>
>>> I will try to repeat calculation with 6.5.
>>>
>>> Just one more thing, very recently i noticed that space group is not
>>> mentioned in case.struct file after structure relaxation (case.struct file
>>> already attached in previous mail).  Do " x sgroup" need to run after
>>> structrue relaxation also.
>>>
>> No
>>
>>>
>>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu
>> Corrosion in 4D: www.numis.northwestern.edu/MURI
>> Co-Editor, Acta Cryst A
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought"
>> Albert Szent-Gyorgi
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> SEARCH the MAILING-LIST at:
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>> 
>>
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Ashwani Kumar]

Dear Dr. Marks,
(a). which functionals you recommend.
(b).And how should i model it.
But same method reported for Ta -doped Hafnia. EFG matches very well with
experimentally determined value. Even the assysmetry parameter matched to
accuracy of ~17% (assymetry parameter seems to be sensitive to structure
relaxation). Please see
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.78.165206  (Table
IV),

thanking you,
A. kumar

On Tue, Jun 9, 2020 at 1:35 AM Laurence Marks 
wrote:

>
>
>> ###Ta substitution for Ti in STO is a n-type semiconductor. Think it
>> through.###
>> Yes sir. But i do not dope Ta directly. It's by way of nuclear
>> transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
>> probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
>> OS: +5).
>>
> Ta at a Ti site is a dopant.  There are only two reasonable
> approximations:
> a) Ta "as is" (neutral cell), where the extra Ta n-type state may be
> localized or delocalized. Vanilla PBE may get this wrong. This models high
> Ta doping levels.
> b) A +ve charged cell (remove one electron) to model the n-type state
> being "elsewhere", i.e. a dilute limit.
>
> Adding an electron makes little sense IMHO.
>
>>
>> I will try to repeat calculation with 6.5.
>>
>> Just one more thing, very recently i noticed that space group is not
>> mentioned in case.struct file after structure relaxation (case.struct file
>> already attached in previous mail).  Do " x sgroup" need to run after
>> structrue relaxation also.
>>
> No
>
>>
>> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

>
> ###Ta substitution for Ti in STO is a n-type semiconductor. Think it
> through.###
> Yes sir. But i do not dope Ta directly. It's by way of nuclear
> transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
> probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
> OS: +5).
>
Ta at a Ti site is a dopant.  There are only two reasonable approximations:
a) Ta "as is" (neutral cell), where the extra Ta n-type state may be
localized or delocalized. Vanilla PBE may get this wrong. This models high
Ta doping levels.
b) A +ve charged cell (remove one electron) to model the n-type state being
"elsewhere", i.e. a dilute limit.

Adding an electron makes little sense IMHO.

>
> I will try to repeat calculation with 6.5.
>
> Just one more thing, very recently i noticed that space group is not
> mentioned in case.struct file after structure relaxation (case.struct file
> already attached in previous mail).  Do " x sgroup" need to run after
> structrue relaxation also.
>
No

>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Ashwani Kumar]

Thanks Dr. Marks and Dr. Blaha for the reply.
Yes , force converged and structure relaxation (mini program) for neutral
supercell.
EFG is converged upto required accuracy (EFG data for Ta is attached) for
charged supercell.
###Ta substitution for Ti in STO is a n-type semiconductor. Think it
through.###
Yes sir. But i do not dope Ta directly. It's by way of nuclear
transmutation, Ta forms at site of Ti. Hafnium-181 (radioactive and a TDPAC
probe) is doped in STO. Hf-181 (stable OS: +4) decays into Ta-181 (stable
OS: +5).

I will try to repeat calculation with 6.5.

Just one more thing, very recently i noticed that space group is not
mentioned in case.struct file after structure relaxation (case.struct file
already attached in previous mail).  Do " x sgroup" need to run after
structrue relaxation also. Before structure relaxation, space group was :
123 P4/mmm as determined by sgroup programme.

Thanking you,
A. kumar

On Mon, Jun 8, 2020 at 12:20 PM Peter Blaha 
wrote:

> You always complain that the calculations are not converging, but
> actually, it is not that bad. You have 4 zeros in :dis
>
> Are the forces converging ?
>
> More important: Have you relaxed the structure ? Is the EFG converging
> to an accuracy you need.
>
> As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude
> minimal value.
>
>
> On 6/6/20 11:50 PM, Ashwani Kumar wrote:
> > hi.
> > SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
> > case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
> > convergence but non convergence of charge distance. For rkmax 4.0 ,
> > both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
> > your reference. please see 'super.scf" as the latest SCF in the file.
> > what could be the reason for non convergence of :DIS parameter and how
> > can i make it to converge.
> >
> > -A. kumar
> >
> >
> > ___
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>
> --
>
>P.Blaha
> --
> 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.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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>
super.scf::EFG012:EFG =-0.49568   *10**21  V / m**2
super.scf::EFG012:EFG =-0.49557   *10**21  V / m**2
super.scf::EFG012:EFG =-0.49556   *10**21  V / m**2
super.scf::EFG012:EFG =-0.49413   *10**21  V / m**2
super.scf::EFG012:EFG =-0.47111   *10**21  V / m**2
super.scf::EFG012:EFG =-0.47126   *10**21  V / m**2
super.scf::EFG012:EFG =-0.45922   *10**21  V / m**2
super.scf::EFG012:EFG =-0.38010   *10**21  V / m**2
super.scf::EFG012:EFG =-0.38055   *10**21  V / m**2
super.scf::EFG012:EFG =-0.38090   *10**21  V / m**2
super.scf::EFG012:EFG =-0.38848   *10**21  V / m**2
super.scf::EFG012:EFG =-0.55231   *10**21  V / m**2
super.scf::EFG012:EFG =-0.66184   *10**21  V / m**2
super.scf::EFG012:EFG =-0.66270   *10**21  V / m**2
super.scf::EFG012:EFG =-0.61704   *10**21  V / m**2
super.scf::EFG012:EFG =-0.52885   *10**21  V / m**2
super.scf::EFG012:EFG =-0.44595   *10**21  V / m**2
super.scf::EFG012:EFG =-0.45024   *10**21  V / m**2
super.scf::EFG012:EFG =-0.47512   *10**21  V / m**2
super.scf::EFG012:EFG =-0.45338   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43461   *10**21  V / m**2
super.scf::EFG012:EFG =-0.42475   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43443   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43848   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43655   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43704   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43965   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43803   *10**21  V / m**2
super.scf::EFG012:EFG =-0.43913   *10**21  V / m**2
super.scf::EFG012: 

Re: [Wien] Energy converged but charge not converging for charged supercell

[Peter Blaha]

You always complain that the calculations are not converging, but 
actually, it is not that bad. You have 4 zeros in :dis


Are the forces converging ?

More important: Have you relaxed the structure ? Is the EFG converging 
to an accuracy you need.


As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude 
minimal value.



On 6/6/20 11:50 PM, Ashwani Kumar wrote:

hi.
SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
convergence but non convergence of charge distance. For rkmax 4.0 ,
both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
your reference. please see 'super.scf" as the latest SCF in the file.
what could be the reason for non convergence of :DIS parameter and how
can i make it to converge.

-A. kumar


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--

  P.Blaha
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

..from a Fe ..

_
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

On Sun, Jun 7, 2020, 17:44 Laurence Marks  wrote:

> To get it to converge, you need to have a sensible model [1]. Ta
> substitution for Ti in STO is a n-type semiconductor. Think it through.
>
> If a small structure like this takes "too long", you need more resources.
>
> [1] Someone recently sent me a structure which would not converge. It had
> a H atom 1 Angstrom from a Few. GIGO.
>
> _
> 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
>
>>
>>
>>
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

To get it to converge, you need to have a sensible model [1]. Ta
substitution for Ti in STO is a n-type semiconductor. Think it through.

If a small structure like this takes "too long", you need more resources.

[1] Someone recently sent me a structure which would not converge. It had a
H atom 1 Angstrom from a Few. GIGO.

_
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

>
>
>
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Ashwani Kumar]

RMTs are Sr:2.05,  Ti:1.70,  Ta:1.80,   O:1.55. For your reference,
structure file is attached.
6 k points in IBZ (ndiv:3, 3, 3), simple GGA calculation.

**"With expected RMTs for STO I don't expect rkmax=5.5 to be adequate"**
Yes Dr. Marks, I agree with you. 6.5 would have been ok. But i need EFG
values accurate to just 0.1 order and not 0.01 (considering the huge
computational time it will take to converge for rkmax:6.5).

**"and 4.0 is silly"**
I was trying to optimize structure first with lower rkmax and then with
actual rkmax. I got to know this method from various mailing list threads.
one shared here. However, with actual rkmax :DIS very very slow or i can
say not converging at all.
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00344.html

** i think your chemistry is wrong as well**
You must be saying this with the thought "why Ta will have +4 OS". My
reasoning: i just want to match my experimentally obtained EFG, asymmetry
parameter with the theoretical calculations. I also want to check existence
of different charge states of Ta in Strontium titanate. please see one such
study reported  "coexistence of different charge states of Ta doped
monoclinic Hafnia."
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.165203

Procedure i followed till now 1. created 3x3x3 supercell of strontium
titanate, replaced one Ti with one Ta ; (2). :ENE & :DIS converged; (3).
force convergence and structure optimization (here noted EFG value); (4).
Made supercell a charged supercell (5). :ENE converged but :DIS not
converged.

Please let me know what should i do to make it converge. And i request you
to elaborate your thoughts if i m doing mistake somewhere,

thanking you,
A. kumar

On Mon, Jun 8, 2020 at 2:20 AM Laurence Marks 
wrote:

> You are still not providing information. With expected RMTs for STO I
> don't expect rkmax=5.5 to be adequate, and 4.0 is silly. I think your
> chemistry is wrong as well.
>
> _
> 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
>
> On Sun, Jun 7, 2020, 15:29 Ashwani Kumar  wrote:
>
>> Hello Dr. Marks,
>>I could not explain myself due to 40 kb size limitation. I want to
>> calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
>> (3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
>> neutral supercell (Ta in +4 OS). Then did force convergence and
>> minimization to obtain optimized structure. Now supercell is made charged
>> by adding 1e in  *case.in2* and *case.inm *edited by adding 1.0 (for
>> Ta=+5 OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not
>> converging for rkmax=5.5. I wanted to speed up my calculation so initially
>> started with rkmax=4.0 and then with rkmax=5.5 for charged supercell.
>>
>> thanking you,
>> A. kumar
>>
>>
>> On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks 
>> wrote:
>>
>>> You have not provided enough information for anyone to guess. Basic info
>>> is described in the list recommendation, and include:
>>> 1) RMTs
>>> 2) K-points
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> 
>>>
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STO_3   
P   26
 RELA
 22.139511 22.139511 22.139511 90.00 90.00 90.00
ATOM  -1: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT=-2
Sr1NPT=  781  R0=0.1000 RMT=2.0500   Z:  38.0
LOCAL ROT MATRIX:0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
ATOM  -2: X=0.83382349 Y=0.5000 Z=0.5000
  MULT= 4  ISPLIT= 8
  -2: X=0.16617651 Y=0.5000 Z=0.5000
  -2: X=0.5000 Y=0.5000 Z=0.83382349
  -2: X=0.5000 Y=0.5000 Z=0.16617651
Sr2NPT=  781  R0=0.1000 RMT=2.050

Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

You are still not providing information. With expected RMTs for STO I don't
expect rkmax=5.5 to be adequate, and 4.0 is silly. I think your chemistry
is wrong as well.

_
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

On Sun, Jun 7, 2020, 15:29 Ashwani Kumar  wrote:

> Hello Dr. Marks,
>I could not explain myself due to 40 kb size limitation. I want to
> calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
> (3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
> neutral supercell (Ta in +4 OS). Then did force convergence and
> minimization to obtain optimized structure. Now supercell is made charged
> by adding 1e in  *case.in2* and *case.inm *edited by adding 1.0 (for
> Ta=+5 OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not
> converging for rkmax=5.5. I wanted to speed up my calculation so initially
> started with rkmax=4.0 and then with rkmax=5.5 for charged supercell.
>
> thanking you,
> A. kumar
>
>
> On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks 
> wrote:
>
>> You have not provided enough information for anyone to guess. Basic info
>> is described in the list recommendation, and include:
>> 1) RMTs
>> 2) K-points
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>>
>> ___
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Re: [Wien] Energy converged but charge not converging for charged supercell

[Ashwani Kumar]

Hello Dr. Marks,
   I could not explain myself due to 40 kb size limitation. I want to
calculate EFG, asymmetry parameter at Ta in Ta-doped Strontium titanate
(3x3x3) supercell. Replaced 1 Ti atom with Ta atom. SCF converged well for
neutral supercell (Ta in +4 OS). Then did force convergence and
minimization to obtain optimized structure. Now supercell is made charged
by adding 1e in  *case.in2* and *case.inm *edited by adding 1.0 (for Ta=+5
OS). SCF (:DIS and :ENE) converged for rkmax=4.0 but :DIS is not converging
for rkmax=5.5. I wanted to speed up my calculation so initially started
with rkmax=4.0 and then with rkmax=5.5 for charged supercell.

thanking you,
A. kumar


On Sun, Jun 7, 2020 at 3:30 AM Laurence Marks 
wrote:

> You have not provided enough information for anyone to guess. Basic info
> is described in the list recommendation, and include:
> 1) RMTs
> 2) K-points
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _
> 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
>
> On Sat, Jun 6, 2020, 16:50 Ashwani Kumar  wrote:
>
>> hi.
>> SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
>> case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
>> convergence but non convergence of charge distance. For rkmax 4.0 ,
>> both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
>> your reference. please see 'super.scf" as the latest SCF in the file.
>> what could be the reason for non convergence of :DIS parameter and how
>> can i make it to converge.
>>
>> -A. kumar
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUVA3q4KDg$
>> SEARCH the MAILING-LIST at:
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DymN3I33TrpwBqLF7jPfwt-u9Tg69u13oXcRo9NSMsHkeGmEoXehAt3OfBJVoUUT23K4Pg$
>>
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>
*CHARGED SUPERCELL, rkmax 4.0, kgen 150, ecut -6.5, vxc 
13*
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.6704804 for atom   12 spin 
1)0.1244926
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.3888659 for atom   12 spin 
1)0.0927111
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.2422254 for atom   12 spin 
1)0.0603737
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0871727 for atom   12 spin 
1)0.0240639
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0377790 for atom   12 spin 
1)0.0079717
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0179753 for atom   12 spin 
1)0.0039629
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0102552 for atom   12 spin 
1)0.0023311
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0039891 for atom8 spin 
1)0.0011625
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0011438 for atom   12 spin 
1)0.0004224
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0004955 for atom   12 spin 
1)0.0001989
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0004350 for atom   11 spin 
1)0.913
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0002947 for atom   11 spin 
1)0.612
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.0001701 for atom   10 spin 
1)0.322
charged supercell.scf::DIS:  CHARGE DISTANCE ( 0.418 for atom   12 spin 
1)0.091
Case.in2##
TOT (TOT,FOR,QTL,EFG,FERMI)
   -12.5  1096.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
TETRA0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  2 0  4 0  4 4  6 0  6 4
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
  0 0  1 0  2 0  3 0  4 0  4 4  5 0  5 4  6 0  6 4
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 
1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 
1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 
1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 
1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  1

Re: [Wien] Energy converged but charge not converging for charged supercell

[Laurence Marks]

You have not provided enough information for anyone to guess. Basic info is
described in the list recommendation, and include:
1) RMTs
2) K-points
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

_
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

On Sat, Jun 6, 2020, 16:50 Ashwani Kumar  wrote:

> hi.
> SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
> case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
> convergence but non convergence of charge distance. For rkmax 4.0 ,
> both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
> your reference. please see 'super.scf" as the latest SCF in the file.
> what could be the reason for non convergence of :DIS parameter and how
> can i make it to converge.
>
> -A. kumar
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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[Wien] Energy converged but charge not converging for charged supercell

[Ashwani Kumar]

hi.
SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
convergence but non convergence of charge distance. For rkmax 4.0 ,
both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
your reference. please see 'super.scf" as the latest SCF in the file.
what could be the reason for non convergence of :DIS parameter and how
can i make it to converge.

-A. kumar
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.6704804 for atom   12 spin 1)  0.1244926
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.3888659 for atom   12 spin 1)  0.0927111
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.2422254 for atom   12 spin 1)  0.0603737
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0871727 for atom   12 spin 1)  0.0240639
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0377790 for atom   12 spin 1)  0.0079717
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0179753 for atom   12 spin 1)  0.0039629
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0102552 for atom   12 spin 1)  0.0023311
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0039891 for atom8 spin 1)  0.0011625
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0011438 for atom   12 spin 1)  0.0004224
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0004955 for atom   12 spin 1)  0.0001989
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0004350 for atom   11 spin 1)  0.913
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0002947 for atom   11 spin 1)  0.612
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.0001701 for atom   10 spin 1)  0.322
charged_supercell_ecc3_2_scf_rkm4.0.scf::DIS :  CHARGE DISTANCE   ( 
0.418 for atom   12 spin 1)  0.091
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.32686245
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.27648371
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.39203810
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.44277203
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.55450890
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259525.82513934
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.01812729
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02143579
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02313375
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02416792
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02418850
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02408842
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02401185
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02397637
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02395288
charged_supercell_ecc3_2_scf_rkm4.0.scf::ENE  : *WARNING** TOTAL ENERGY IN Ry = 
 -259526.02395391
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0897133 for atom   12 spin 1)  
0.0258624
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0784587 for atom   12 spin 1)  
0.0230616
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0671386 for atom   10 spin 1)  
0.0174281
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0302730 for atom7 spin 1)  
0.0086047
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0188091 for atom   11 spin 1)  
0.0045396
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0106750 for atom   12 spin 1)  
0.0028549
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0104695 for atom9 spin 1)  
0.0020048
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0033680 for atom9 spin 1)  
0.0008197
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0022168 for atom   12 spin 1)  
0.0005527
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0016702 for atom   12 spin 1)  
0.0004025
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0012197 for atom9 spin 1)  
0.0003299
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0005517 for atom9 spin 1)  
0.0001523
super.scf::DIS  :  CHARGE DISTANCE   ( 0.0010093 for atom   11 spin 1)  
0.0001301
super.scf::DIS  :  CHARGE DISTANC

Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[fatima DFT]

Dear Sir,

You are true.
Total ENE in both the cases is almost same now.
The problem occurred was. The mbj+SO (in single process) was terminated
multiple times and restarting may may have caused the problem?

Now I have done both fresh calculations and scf finished without any
interruption resulting the total energy same.


regards
Fatima



On Fri, Mar 1, 2019 at 2:37 AM  wrote:

> The two calculations seem to be well converged.
> Did you check that all input files (struct, in0, in1, etc.)
> of the two calculations are the same?
> Is it a magnetic system?
>
>
> On Thursday 2019-02-28 18:59, fatima DFT wrote:
>
> >Date: Thu, 28 Feb 2019 18:59:34
> >From: fatima DFT 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] energy and band gap difference between mbj+(SO) and
> mbj+SO
> >
> >Below are the results
> >
> >(1) When -SO applied simultaneously with mBJ:
> >
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119131549
> >:DIS  :  CHARGE DISTANCE   ( 0.0001106 for atom3 spin 1)
> 0.816
> >:PLANE:  PW TOTAL  8.2043 DISTAN   5.49E-05  6.70E-04 %
> >:CHARG:  CLM/ATOM   1059.7473 DISTAN   7.90E-05  7.46E-06 %
> >:RANK :  ACTIVE   4.04/8  =  50.52 %
> >:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.92 PRED  0.18 NEXT  0.34 BETA
> 0.66
> >:DIRP :  |MSR1|= 3.995E-05 |PRATT|= 5.494E-05 ANGLE=  22.1 DEGREES
> >:DIRQ :  |MSR1|= 2.075E-04 |PRATT|= 2.371E-04 ANGLE=  19.8 DEGREES
> >:DIRT :  |MSR1|= 2.113E-04 |PRATT|= 2.434E-04 ANGLE=  20.0 DEGREES
> >:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40499891
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119201578
> >:DIS  :  CHARGE DISTANCE   ( 0.129 for atom3 spin 1)
> 0.085
> >:PLANE:  PW TOTAL  8.2043 DISTAN   7.11E-06  8.67E-05 %
> >:CHARG:  CLM/ATOM   1059.7473 DISTAN   8.44E-06  7.97E-07 %
> >:RANK :  ACTIVE   3.41/8  =  42.66 %
> >:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.11 PRED  0.34 NEXT  0.32 BETA
> 0.83
> >:DIRP :  |MSR1|= 7.478E-06 |PRATT|= 7.114E-06 ANGLE=  31.2 DEGREES
> >:DIRQ :  |MSR1|= 3.450E-05 |PRATT|= 2.533E-05 ANGLE=  29.3 DEGREES
> >:DIRT :  |MSR1|= 3.530E-05 |PRATT|= 2.631E-05 ANGLE=  29.6 DEGREES
> >:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40492477
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119217580
> >:DIS  :  CHARGE DISTANCE   ( 0.045 for atom3 spin 1)
> 0.020
> >:PLANE:  PW TOTAL  8.2043 DISTAN   3.07E-06  3.75E-05 %
> >:CHARG:  CLM/ATOM   1059.7473 DISTAN   2.44E-06  2.31E-07 %
> >:RANK :  ACTIVE   4.64/11 =  42.17 %
> >:DIRM :  MEMORY 11/12 SCALE   1.000 RED  0.30 PRED  0.32 NEXT  0.83 BETA
> 0.94
> >:DIRP :  |MSR1|= 7.789E-06 |PRATT|= 3.073E-06 ANGLE=  60.3 DEGREES
> >:DIRQ :  |MSR1|= 2.725E-05 |PRATT|= 7.335E-06 ANGLE=  86.0 DEGREES
> >:DIRT :  |MSR1|= 2.834E-05 |PRATT|= 7.952E-06 ANGLE=  83.4 DEGREES
> >:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40491210
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119235705
> >:DIS  :  CHARGE DISTANCE   ( 0.113 for atom3 spin 1)
> 0.077
> >:PLANE:  PW TOTAL  8.2044 DISTAN   6.06E-06  7.39E-05 %
> >:CHARG:  CLM/ATOM   1059.7474 DISTAN   7.61E-06  7.18E-07 %
> >:RANK :  ACTIVE   4.92/12 =  40.96 %
> >:DIRM :  MEMORY 12/12 SCALE   1.000 RED  2.97 PRED  0.83 NEXT  0.33 BETA
> 0.75
> >:DIRP :  |MSR1|= 5.281E-06 |PRATT|= 6.064E-06 ANGLE=  31.4 DEGREES
> >:DIRQ :  |MSR1|= 3.236E-05 |PRATT|= 2.283E-05 ANGLE=  32.6 DEGREES
> >:DIRT :  |MSR1|= 3.279E-05 |PRATT|= 2.362E-05 ANGLE=  33.0 DEGREES
> >:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40490145
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119227978
> >:DIS  :  CHARGE DISTANCE   ( 0.099 for atom3 spin 1)
> 0.078
> >:PLANE:  PW TOTAL  8.2043 DISTAN   4.43E-06  5.40E-05 %
> >:CHARG:  CLM/ATOM   1059.7473 DISTAN   7.50E-06  7.07E-07 %
> >:RANK :  ACTIVE   5.41/13 =  41.62 %
> >:DIRM :  MEMORY 13/12 SCALE   1.000 RED  0.97 PRED  0.33 NEXT  0.16 BETA
> 0.94
> >:DIRP :  |MSR1|= 7.520E-06 |PRATT|= 4.427E-06 ANGLE= 144.2 DEGREES
> >:DIRQ :  |MSR1|= 3.307E-05 |PRATT|= 2.249E-05 ANGLE= 164.5 DEGREES
> >:DIRT :  |MSR1|= 3.392E-05 |PRATT|= 2.292E-05 ANGLE= 163.1 DEGREES
> >:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40491264
> >
> >
> >(2) When first performed mbj and then applied -SO with simple scf
> calculation:
> >
> >:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8135912669
> >:DIS  :  CHARGE DISTANCE   ( 0.0001741 for atom3 spin 1)
> 0.852
> >:PLANE:  PW TOTA

Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[tran]

The two calculations seem to be well converged.
Did you check that all input files (struct, in0, in1, etc.)
of the two calculations are the same?
Is it a magnetic system?


On Thursday 2019-02-28 18:59, fatima DFT wrote:


Date: Thu, 28 Feb 2019 18:59:34
From: fatima DFT 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

Below are the results

(1) When -SO applied simultaneously with mBJ:

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119131549
:DIS  :  CHARGE DISTANCE   ( 0.0001106 for atom    3 spin 1)  0.816
:PLANE:  PW TOTAL  8.2043 DISTAN   5.49E-05  6.70E-04 %
:CHARG:  CLM/ATOM   1059.7473 DISTAN   7.90E-05  7.46E-06 %
:RANK :  ACTIVE   4.04/8  =  50.52 %
:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.92 PRED  0.18 NEXT  0.34 BETA  0.66
:DIRP :  |MSR1|= 3.995E-05 |PRATT|= 5.494E-05 ANGLE=  22.1 DEGREES
:DIRQ :  |MSR1|= 2.075E-04 |PRATT|= 2.371E-04 ANGLE=  19.8 DEGREES
:DIRT :  |MSR1|= 2.113E-04 |PRATT|= 2.434E-04 ANGLE=  20.0 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40499891
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119201578
:DIS  :  CHARGE DISTANCE   ( 0.129 for atom    3 spin 1)  0.085
:PLANE:  PW TOTAL  8.2043 DISTAN   7.11E-06  8.67E-05 %
:CHARG:  CLM/ATOM   1059.7473 DISTAN   8.44E-06  7.97E-07 %
:RANK :  ACTIVE   3.41/8  =  42.66 %
:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.11 PRED  0.34 NEXT  0.32 BETA  0.83
:DIRP :  |MSR1|= 7.478E-06 |PRATT|= 7.114E-06 ANGLE=  31.2 DEGREES
:DIRQ :  |MSR1|= 3.450E-05 |PRATT|= 2.533E-05 ANGLE=  29.3 DEGREES
:DIRT :  |MSR1|= 3.530E-05 |PRATT|= 2.631E-05 ANGLE=  29.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40492477
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119217580
:DIS  :  CHARGE DISTANCE   ( 0.045 for atom    3 spin 1)  0.020
:PLANE:  PW TOTAL  8.2043 DISTAN   3.07E-06  3.75E-05 %
:CHARG:  CLM/ATOM   1059.7473 DISTAN   2.44E-06  2.31E-07 %
:RANK :  ACTIVE   4.64/11 =  42.17 %
:DIRM :  MEMORY 11/12 SCALE   1.000 RED  0.30 PRED  0.32 NEXT  0.83 BETA  0.94
:DIRP :  |MSR1|= 7.789E-06 |PRATT|= 3.073E-06 ANGLE=  60.3 DEGREES
:DIRQ :  |MSR1|= 2.725E-05 |PRATT|= 7.335E-06 ANGLE=  86.0 DEGREES
:DIRT :  |MSR1|= 2.834E-05 |PRATT|= 7.952E-06 ANGLE=  83.4 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40491210
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119235705
:DIS  :  CHARGE DISTANCE   ( 0.113 for atom    3 spin 1)  0.077
:PLANE:  PW TOTAL  8.2044 DISTAN   6.06E-06  7.39E-05 %
:CHARG:  CLM/ATOM   1059.7474 DISTAN   7.61E-06  7.18E-07 %
:RANK :  ACTIVE   4.92/12 =  40.96 %
:DIRM :  MEMORY 12/12 SCALE   1.000 RED  2.97 PRED  0.83 NEXT  0.33 BETA  0.75
:DIRP :  |MSR1|= 5.281E-06 |PRATT|= 6.064E-06 ANGLE=  31.4 DEGREES
:DIRQ :  |MSR1|= 3.236E-05 |PRATT|= 2.283E-05 ANGLE=  32.6 DEGREES
:DIRT :  |MSR1|= 3.279E-05 |PRATT|= 2.362E-05 ANGLE=  33.0 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40490145
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8119227978
:DIS  :  CHARGE DISTANCE   ( 0.099 for atom    3 spin 1)  0.078
:PLANE:  PW TOTAL  8.2043 DISTAN   4.43E-06  5.40E-05 %
:CHARG:  CLM/ATOM   1059.7473 DISTAN   7.50E-06  7.07E-07 %
:RANK :  ACTIVE   5.41/13 =  41.62 %
:DIRM :  MEMORY 13/12 SCALE   1.000 RED  0.97 PRED  0.33 NEXT  0.16 BETA  0.94
:DIRP :  |MSR1|= 7.520E-06 |PRATT|= 4.427E-06 ANGLE= 144.2 DEGREES
:DIRQ :  |MSR1|= 3.307E-05 |PRATT|= 2.249E-05 ANGLE= 164.5 DEGREES
:DIRT :  |MSR1|= 3.392E-05 |PRATT|= 2.292E-05 ANGLE= 163.1 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164801.40491264


(2) When first performed mbj and then applied -SO with simple scf calculation:

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8135912669
:DIS  :  CHARGE DISTANCE   ( 0.0001741 for atom    3 spin 1)  0.852
:PLANE:  PW TOTAL  8.2266 DISTAN   7.30E-05  8.88E-04 %
:CHARG:  CLM/ATOM   1059.7682 DISTAN   9.42E-05  8.88E-06 %
:RANK :  ACTIVE   7.80/10 =  78.01 %
:DIRM :  MEMORY 10/8  SCALE   1.000 RED  1.12 PRED  0.04 NEXT  0.06 BETA  0.96
:DIRP :  |MSR1|= 1.948E-05 |PRATT|= 7.304E-05 ANGLE=  25.8 DEGREES
:DIRQ :  |MSR1|= 6.537E-05 |PRATT|= 2.825E-04 ANGLE=  36.1 DEGREES
:DIRT :  |MSR1|= 6.821E-05 |PRATT|= 2.917E-04 ANGLE=  35.5 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164802.17300771
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8135865066
:DIS  :  CHARGE DISTANCE   ( 0.0001223 for atom    3 spin 1)  0.605
:PLANE:  PW TOTAL  8.2266 DISTAN   5.08E-05  6.17E-04 %
:CHARG:  CLM/ATOM   1059.7682 DISTAN   6.65E-05  6.27E-06 %
:RANK :  ACTIVE   7.07/9  =  78.59 %
:DIRM :  MEMORY  9/8  SCALE   1.000 RED  0.71 PRED  0.06 NEXT  0.09 BETA  0.93
:DIRP :  |MSR1|= 3.447E-05 |PRATT|= 5.077E-05 ANGLE=  28.0 DEGREES
:DIRQ :  |MSR1|= 1.060E-04 |PRATT|= 1.994E-04 ANGLE=  37.5 DEGREES
:DIRT :  |MSR1|= 1.114E-04 |PRATT|= 2.058E-04 ANGLE=  37.0 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry

Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[fatima DFT]

|= 1.989E-05 |PRATT|= 5.342E-05 ANGLE=  39.5 DEGREES
:DIRT :  |MSR1|= 2.133E-05 |PRATT|= 5.489E-05 ANGLE=  39.6 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164802.17306503
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8135761573
:DIS  :  CHARGE DISTANCE   ( 0.179 for atom3 spin 1)
0.095
:PLANE:  PW TOTAL  8.2266 DISTAN   7.62E-06  9.26E-05 %
:CHARG:  CLM/ATOM   1059.7682 DISTAN   1.02E-05  9.62E-07 %
:RANK :  ACTIVE   5.09/8  =  63.67 %
:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.57 PRED  0.20 NEXT  0.33 BETA
0.98
:DIRP :  |MSR1|= 9.230E-06 |PRATT|= 7.620E-06 ANGLE=  38.1 DEGREES
:DIRQ :  |MSR1|= 2.364E-05 |PRATT|= 3.060E-05 ANGLE=  39.1 DEGREES
:DIRT :  |MSR1|= 2.538E-05 |PRATT|= 3.153E-05 ANGLE=  39.5 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164802.17307018
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.8135740567
:DIS  :  CHARGE DISTANCE   ( 0.058 for atom3 spin 1)
0.031
:PLANE:  PW TOTAL  8.2266 DISTAN   3.94E-06  4.79E-05 %
:CHARG:  CLM/ATOM   1059.7682 DISTAN   3.53E-06  3.33E-07 %
:RANK :  ACTIVE   4.45/8  =  55.57 %
:DIRM :  MEMORY  8/8  SCALE   1.000 RED  0.36 PRED  0.33 NEXT  0.83 BETA
0.99
:DIRP :  |MSR1|= 3.012E-06 |PRATT|= 3.944E-06 ANGLE=  86.3 DEGREES
:DIRQ :  |MSR1|= 8.349E-06 |PRATT|= 1.060E-05 ANGLE=  54.1 DEGREES
:DIRT :  |MSR1|= 8.876E-06 |PRATT|= 1.131E-05 ANGLE=  58.4 DEGREES
:ENE  : ** TOTAL ENERGY IN Ry =  -164802.17307670




On Thu, Feb 28, 2019 at 11:00 PM  wrote:

> Hi,
>
> In principle the two procedures should lead to the same result.
>
> Are the two calculations well converged with respect to the
> scf iterations? Show us what you obtain when you do "grep :ENE" in the
> scf files.
>
> F. Tran
>
> On Thursday 2019-02-28 16:14, fatima DFT wrote:
>
> >Date: Thu, 28 Feb 2019 16:14:50
> >From: fatima DFT 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO
> >
> >Dear Wien2k Users,
> >Greetings!
> >
> >I have done TB-mBJ calculation for a system.
> >I performed mbj+SO in two different ways and found inconsistency in the
> total energy.
> >
> >1.
> >done PBE scf
> >saved pbe scf
> >init_mbj_lapw
> >run_lapw -p -i 1 -so -NI
> >saved the calculations
> >opted "0" to perform TB-mBJ
> >run_lapw -p -ec 0.1 -cc 0.0001 -so  -i 400 -NI
> >
> >Total ENE is -164802.17307670 Ry
> >
> >
> >2. Done pbe scf
> >saved pbe_scf
> >init_mbj_lapw
> >run_lapw -p -i 1  -NI
> >saved the calculations
> >opted "0" to perform TB-mBJ
> >run_lapw -p -ec 0.1 -cc 0.0001   -i 400 -NI
> >
> >saved mbj scf
> >run_lapw -p -ec 0.1 -cc 0.0001 -so   -i 400 -NI
> >
> >Total energy is : -164801.40491264 Ry
> >
> >
> >The total energy difference between the two approaches is -.768 (Ry)
> ~10eV which is too much.
> >
> >Could someone please help me to understand why I am getting this
> difference?
> >Which process is okay for mbj+SO calculation? or what is wrong in my
> calculations?
> >
> >Thanks in advance.
> >
> >Sincerely
> >[cleardot.gif] Fatima
> >
> >___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
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Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[tran]

Hi,

In principle the two procedures should lead to the same result.

Are the two calculations well converged with respect to the
scf iterations? Show us what you obtain when you do "grep :ENE" in the
scf files.

F. Tran

On Thursday 2019-02-28 16:14, fatima DFT wrote:


Date: Thu, 28 Feb 2019 16:14:50
From: fatima DFT 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO

Dear Wien2k Users,
Greetings!

I have done TB-mBJ calculation for a system.
I performed mbj+SO in two different ways and found inconsistency in the total 
energy.

1.
done PBE scf
saved pbe scf
init_mbj_lapw
run_lapw -p -i 1 -so -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.1 -cc 0.0001 -so  -i 400 -NI

Total ENE is -164802.17307670 Ry


2. Done pbe scf
saved pbe_scf
init_mbj_lapw
run_lapw -p -i 1  -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.1 -cc 0.0001   -i 400 -NI

saved mbj scf
run_lapw -p -ec 0.1 -cc 0.0001 -so   -i 400 -NI

Total energy is : -164801.40491264 Ry


The total energy difference between the two approaches is -.768 (Ry) ~10eV 
which is too much.

Could someone please help me to understand why I am getting this difference?
Which process is okay for mbj+SO calculation? or what is wrong in my 
calculations?

Thanks in advance.

Sincerely
[cleardot.gif] Fatima

___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[fatima DFT]

Dear Wien2k Users,
Greetings!

I have done TB-mBJ calculation for a system.
I performed mbj+SO in two different ways and found inconsistency in the
total energy.

1.
done PBE scf
saved pbe scf
init_mbj_lapw
run_lapw -p -i 1 -so -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.1 -cc 0.0001 -so  -i 400 -NI

Total ENE is -164802.17307670 Ry


2. Done pbe scf
saved pbe_scf
init_mbj_lapw
run_lapw -p -i 1  -NI
saved the calculations
opted "0" to perform TB-mBJ
run_lapw -p -ec 0.1 -cc 0.0001   -i 400 -NI

saved mbj scf
run_lapw -p -ec 0.1 -cc 0.0001 -so   -i 400 -NI

Total energy is : -164801.40491264 Ry


The total energy difference between the two approaches is -.768 (Ry) ~10eV
which is too much.

Could someone please help me to understand why I am getting this
difference?
Which process is okay for mbj+SO calculation? or what is wrong in my
calculations?

Thanks in advance.

Sincerely
Fatima
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] energy limit problems

[Yoji Kobayashi]

Thank you, I see it was a very simple mistake….



> On Jul 28, 2017, at 15:25, Yoji Kobayashi  wrote:
> 
> Dear users,
> 
> I have been trying to optimize the volume for a Ti 111 slab and have run into 
> problems (struct file attached at the end). The UG mentions the topic but I’m 
> still not sure. Here’s the situation in short (I hope):
> 
> I first tried a volume optimization (using the built-in script) at -6.0, 
> -4.0, -2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but got 
> the error 
> 
>  'SELECT' - no energy limits found for atom   2  L= 0
>  'SELECT' - E-bottom0.58302   E-top -200.0
> 
> in lapw1.error. I wasn’t sure at which lattice parameter this had occurred, 
> so ran a few of them as separate cases using the .struct files already 
> generated. I didn’t test all 7, but here is what I got:
> 
> -6%: convergence in 54 SCF cycles, no error
> -4%: convergence in 51 SCF cycles, no error
> -2%: error as above at SCF cycle 16, with :E2_0001: E( 2)=   -0.3310   
> E(BOTTOM)=   -0.331   E(TOP)= -200.000  0 -1   165  (in *.output1).
> 0%: convergence in 51 cycles, no error
> +2%: error in cycle 26,  with  'LAPW2' - semicore band-ranges too large, 
> ghostbands ? (in lapw2.error)
> 
> I’m a bit confused as there is no trend with lattice parameters, but, now 
> more details:
> 
> k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1; 
> lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0
> 
> These parameters are what I ended up after doing volume optimizations of a 
> TiH2 slab of the same size. I eventually wish to compare nitrogen atom 
> adsorption on Ti vs. TiH2 surfaces, so that is why I am starting with these 
> parameters for the Ti case.
> 
> I understand that both error messages for the -2% and +2% are discussed in 
> the trouble shooting section of manual. However, the problem is cannot be 
> with differing RMTs here, and for the -2% case,  "QTL-B value" or 'ghost” 
> does not appear in *.scf or *.output2, so ghost bands do not seem to be the 
> problem. The SCF parameters (DIS, etc.) bounce a bit but they usually do for 
> the convergent cases too. According to the manual, I should start playing 
> with the energies in .in1, but how should I start? I would need to redo for 
> all Ti and TiH2 structures, right? A little daunting, hence I’d like to ask 
> for help first.
> 
> As for the +2% case, I do not see any QTL-B lines in *.output2. I haven’t got 
> to examining the eigenvalues etc. yet, but first wanted to clear up the -2% 
> case.
> 
> I can send the  -4%, -2%, and +2% case directories as zipped files if 
> necessary. I’ve attached the  -2% .struct file below for reference.
> 
> Thanks,
> 
> Yoji
> ==
> octavetmp 
>  
> H   LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1  
>  
> MODE OF CALC=RELA unit=bohr   
>  
>   5.537277  5.537277 83.436225 90.00 90.00120.00  
>  
> ATOM  -1: X=0. Y=0.6667 Z=0.26280562
>   MULT= 2  ISPLIT= 4
>   -1: X=0.6667 Y=0. Z=0.73719438
> Ti1NPT=  781  R0=.5 RMT=   2.0   Z:  22.  
>  
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -2: X=0. Y=0.6667 Z=0.47364507
>   MULT= 2  ISPLIT= 4
>   -2: X=0.6667 Y=0. Z=0.52635493
> Ti2NPT=  781  R0=.5 RMT=   2.0   Z:  22.  
>  
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -3: X=0. Y=0.6667 Z=0.68448453
>   MULT= 2  ISPLIT= 4
>   -3: X=0.6667 Y=0. Z=0.31551547
> Ti3NPT=  781  R0=.5 RMT=   2.0   Z:  22.  
>  
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -4: X=0.6667 Y=0. Z=0.42093521
>   MULT= 2  ISPLIT= 4
>   -4: X=0. Y=0.6667 Z=0.57906479
> Ti4NPT=  781  R0=.5 RMT=   2.0   Z:  22.  
>  
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000
> ATOM  -5: X=0.6667 Y=0. Z=0.63177466
>   MULT= 2  ISPLIT= 4
>   -5: X=0. Y=0.6667 Z=0.36822534
> Ti5NPT=  781  R0=.5 RMT=   2.0   Z:  22.  
>  
> LOCAL ROT MATRIX:1.000 0.000 0.000
>  0.000 1.000 0.000
>  0.000 0.000 1.000

Re: [Wien] energy limit problems

[Peter Blaha]

This is meaningless.

You have to do a volume + c/a optimization of the bulk.

Then use these parameters as start for your slab. And in addition, for 
the slab you optimize the internal positions (run -min) as the surface 
may relax 


On 07/28/2017 08:25 AM, Yoji Kobayashi wrote:

Dear users,

I have been trying to optimize the volume for a Ti 111 slab and have run
into problems (struct file attached at the end). The UG mentions the
topic but I’m still not sure. Here’s the situation in short (I hope):

I first tried a volume optimization (using the built-in script) at -6.0,
-4.0, -2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but
got the error

 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom0.58302   E-top -200.0

inlapw1.error. I wasn’t sure at which lattice parameter this had
occurred, so ran a few of them as separate cases using the .struct files
already generated. I didn’t test all 7, but here is what I got:

-6%: convergence in 54 SCF cycles, no error
-4%: convergence in 51 SCF cycles, no error
-2%: error as above at SCF cycle 16, with :E2_0001: E( 2)=   -0.3310
E(BOTTOM)=   -0.331   E(TOP)= -200.000  0 -1   165  (in *.output1).
0%: convergence in 51 cycles, no error
+2%: error in cycle 26,  with  'LAPW2' - semicore band-ranges too large,
ghostbands ?(in lapw2.error)

I’m a bit confused as there is no trend with lattice parameters, but,
now more details:

k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1;
lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0

These parameters are what I ended up after doing volume optimizations of
a TiH2 slab of the same size. I eventually wish to compare nitrogen atom
adsorption on Ti vs. TiH2 surfaces, so that is why I am starting with
these parameters for the Ti case.

I understand that both error messages for the -2% and +2% are discussed
in the trouble shooting section of manual. However, the problem is
cannot be with differing RMTs here, and for the -2% case,  "QTL-B value"
or 'ghost” does not appear in *.scf or *.output2, so ghost bands do not
seem to be the problem. The SCF parameters (DIS, etc.) bounce a bit but
they usually do for the convergent cases too. According to the manual, I
should start playing with the energies in .in1, but how should I start?
I would need to redo for all Ti and TiH2 structures, right? A little
daunting, hence I’d like to ask for help first.

As for the +2% case, I do not see any QTL-B lines in *.output2. I
haven’t got to examining the eigenvalues etc. yet, but first wanted to
clear up the -2% case.

I can send the  -4%, -2%, and +2% case directories as zipped files if
necessary. I’ve attached the  -2% .struct file below for reference.

Thanks,

Yoji
==
octavetmp

H   LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1

MODE OF CALC=RELA unit=bohr

  5.537277  5.537277 83.436225 90.00 90.00120.00

ATOM  -1: X=0. Y=0.6667 Z=0.26280562
  MULT= 2  ISPLIT= 4
  -1: X=0.6667 Y=0. Z=0.73719438
Ti1NPT=  781  R0=.5 RMT=   2.0   Z:  22.

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.47364507
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.52635493
Ti2NPT=  781  R0=.5 RMT=   2.0   Z:  22.

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0.6667 Z=0.68448453
  MULT= 2  ISPLIT= 4
  -3: X=0.6667 Y=0. Z=0.31551547
Ti3NPT=  781  R0=.5 RMT=   2.0   Z:  22.

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.6667 Y=0. Z=0.42093521
  MULT= 2  ISPLIT= 4
  -4: X=0. Y=0.6667 Z=0.57906479
Ti4NPT=  781  R0=.5 RMT=   2.0   Z:  22.

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.6667 Y=0. Z=0.63177466
  MULT= 2  ISPLIT= 4
  -5: X=0. Y=0.6667 Z=0.36822534
Ti5NPT=  781  R0=.5 RMT=   2.0   Z:  22.

LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   3
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   4
 1-1 0 0.
 0-1 0 0.
 0 0

Re: [Wien] energy limit problems

[Fecher, Gerhard]

I wonder whether such an optimization makes sense at all,
this would optimize the volume of the vacuum, is it that what you want  ?

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Yoji 
Kobayashi [yo...@scl.kyoto-u.ac.jp]
Gesendet: Freitag, 28. Juli 2017 08:25
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] energy limit problems

Dear users,

I have been trying to optimize the volume for a Ti 111 slab and have run into 
problems (struct file attached at the end). The UG mentions the topic but I’m 
still not sure. Here’s the situation in short (I hope):

I first tried a volume optimization (using the built-in script) at -6.0, -4.0, 
-2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but got the error

 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom0.58302   E-top -200.0

in lapw1.error. I wasn’t sure at which lattice parameter this had occurred, so 
ran a few of them as separate cases using the .struct files already generated. 
I didn’t test all 7, but here is what I got:

-6%: convergence in 54 SCF cycles, no error
-4%: convergence in 51 SCF cycles, no error
-2%: error as above at SCF cycle 16, with :E2_0001: E( 2)=   -0.3310   
E(BOTTOM)=   -0.331   E(TOP)= -200.000  0 -1   165  (in *.output1).
0%: convergence in 51 cycles, no error
+2%: error in cycle 26,  with  'LAPW2' - semicore band-ranges too large, 
ghostbands ? (in lapw2.error)

I’m a bit confused as there is no trend with lattice parameters, but, now more 
details:

k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1;
lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0

These parameters are what I ended up after doing volume optimizations of a TiH2 
slab of the same size. I eventually wish to compare nitrogen atom adsorption on 
Ti vs. TiH2 surfaces, so that is why I am starting with these parameters for 
the Ti case.

I understand that both error messages for the -2% and +2% are discussed in the 
trouble shooting section of manual. However, the problem is cannot be with 
differing RMTs here, and for the -2% case,  "QTL-B value" or 'ghost” does not 
appear in *.scf or *.output2, so ghost bands do not seem to be the problem. The 
SCF parameters (DIS, etc.) bounce a bit but they usually do for the convergent 
cases too. According to the manual, I should start playing with the energies in 
.in1, but how should I start? I would need to redo for all Ti and TiH2 
structures, right? A little daunting, hence I’d like to ask for help first.

As for the +2% case, I do not see any QTL-B lines in *.output2. I haven’t got 
to examining the eigenvalues etc. yet, but first wanted to clear up the -2% 
case.

I can send the  -4%, -2%, and +2% case directories as zipped files if 
necessary. I’ve attached the  -2% .struct file below for reference.

Thanks,

Yoji
==
octavetmp
H   LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1
MODE OF CALC=RELA unit=bohr
  5.537277  5.537277 83.436225 90.00 90.00120.00
ATOM  -1: X=0. Y=0.6667 Z=0.26280562
  MULT= 2  ISPLIT= 4
  -1: X=0.6667 Y=0. Z=0.73719438
Ti1NPT=  781  R0=.5 RMT=   2.0   Z:  22.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.47364507
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.52635493
Ti2NPT=  781  R0=.5 RMT=   2.0   Z:  22.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0.6667 Z=0.68448453
  MULT= 2  ISPLIT= 4
  -3: X=0.6667 Y=0. Z=0.31551547
Ti3NPT=  781  R0=.5 RMT=   2.0   Z:  22.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.6667 Y=0. Z=0.42093521
  MULT= 2  ISPLIT= 4
  -4: X=0. Y=0.6667 Z=0.57906479
Ti4NPT=  781  R0=.5 RMT=   2.0   Z:  22.
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.6667 Y=0. Z=0.63177466
  MULT= 2  ISPLIT= 4
  -5

[Wien] energy limit problems

[Yoji Kobayashi]

Dear users,

I have been trying to optimize the volume for a Ti 111 slab and have run into 
problems (struct file attached at the end). The UG mentions the topic but I’m 
still not sure. Here’s the situation in short (I hope):

I first tried a volume optimization (using the built-in script) at -6.0, -4.0, 
-2.0, 0, +2.0, +4.0, and +6.0 % changes in lattice parameter, but got the error 

 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom0.58302   E-top -200.0

in lapw1.error. I wasn’t sure at which lattice parameter this had occurred, so 
ran a few of them as separate cases using the .struct files already generated. 
I didn’t test all 7, but here is what I got:

-6%: convergence in 54 SCF cycles, no error
-4%: convergence in 51 SCF cycles, no error
-2%: error as above at SCF cycle 16, with :E2_0001: E( 2)=   -0.3310   
E(BOTTOM)=   -0.331   E(TOP)= -200.000  0 -1   165  (in *.output1).
0%: convergence in 51 cycles, no error
+2%: error in cycle 26,  with  'LAPW2' - semicore band-ranges too large, 
ghostbands ? (in lapw2.error)

I’m a bit confused as there is no trend with lattice parameters, but, now more 
details:

k-points: 15x15x1, RMT of Ti: 2, RKMax: 4, TEMP 0.002, mixing factor: 0,1; 
lmax (.in1): 0.1, IFFT (.in0): set to 1.3, but gets changed to 2.0

These parameters are what I ended up after doing volume optimizations of a TiH2 
slab of the same size. I eventually wish to compare nitrogen atom adsorption on 
Ti vs. TiH2 surfaces, so that is why I am starting with these parameters for 
the Ti case.

I understand that both error messages for the -2% and +2% are discussed in the 
trouble shooting section of manual. However, the problem is cannot be with 
differing RMTs here, and for the -2% case,  "QTL-B value" or 'ghost” does not 
appear in *.scf or *.output2, so ghost bands do not seem to be the problem. The 
SCF parameters (DIS, etc.) bounce a bit but they usually do for the convergent 
cases too. According to the manual, I should start playing with the energies in 
.in1, but how should I start? I would need to redo for all Ti and TiH2 
structures, right? A little daunting, hence I’d like to ask for help first.

As for the +2% case, I do not see any QTL-B lines in *.output2. I haven’t got 
to examining the eigenvalues etc. yet, but first wanted to clear up the -2% 
case.

I can send the  -4%, -2%, and +2% case directories as zipped files if 
necessary. I’ve attached the  -2% .struct file below for reference.

Thanks,

Yoji
==
octavetmp  
H   LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1   
MODE OF CALC=RELA unit=bohr
  5.537277  5.537277 83.436225 90.00 90.00120.00   
ATOM  -1: X=0. Y=0.6667 Z=0.26280562
  MULT= 2  ISPLIT= 4
  -1: X=0.6667 Y=0. Z=0.73719438
Ti1NPT=  781  R0=.5 RMT=   2.0   Z:  22.   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0. Y=0.6667 Z=0.47364507
  MULT= 2  ISPLIT= 4
  -2: X=0.6667 Y=0. Z=0.52635493
Ti2NPT=  781  R0=.5 RMT=   2.0   Z:  22.   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0.6667 Z=0.68448453
  MULT= 2  ISPLIT= 4
  -3: X=0.6667 Y=0. Z=0.31551547
Ti3NPT=  781  R0=.5 RMT=   2.0   Z:  22.   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.6667 Y=0. Z=0.42093521
  MULT= 2  ISPLIT= 4
  -4: X=0. Y=0.6667 Z=0.57906479
Ti4NPT=  781  R0=.5 RMT=   2.0   Z:  22.   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.6667 Y=0. Z=0.63177466
  MULT= 2  ISPLIT= 4
  -5: X=0. Y=0.6667 Z=0.36822534
Ti5NPT=  781  R0=.5 RMT=   2.0   Z:  22.   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   3
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   4
 1-1 0 0.
 0-1 0 0.

Re: [Wien] Energy ordering of the Ni-3d

[Fecher, Gerhard]

You can use irrep, to find the band characters and energies.
see Wien2k manual

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Alex 
[alexanderwie...@gmail.com]
Gesendet: Freitag, 26. Mai 2017 21:37
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Energy ordering of the Ni-3d

Thanks Gavin and Gerhard,

I am interested in the D3d one when one look at the FCC crystal along the [111] 
axes.
Actually, the central Ni atom in the (0,0,0) is a 12 coordinates atom, all the 
12 atoms around have identical distance to the central one, what I am looking 
for is that how the "3d" orbital of the central atom is split up due to the 
crystal filed effect of the other 12 Ni atoms around?

Thanks,
Alex


On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard 
mailto:fec...@uni-mainz.de>> wrote:
The point group of fcc Ni in the magnetized case (along the easy axis [111]) is 
D3d(C3i)
(Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in 
Crystalline Materials",  Pergamon Press, 1975

Ciao
Gerhard

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


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

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Gavin Abo [gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>]
Gesendet: Freitag, 26. Mai 2017 04:35
An: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Betreff: Re: [Wien] Energy ordering of the Ni-3d

> Would you please let me know what the energy ordering of the Ni-3d sub
> orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
> structure?

Sorry, for this, I don't know what your looking for.  Someone else might
know.

The octahedral (Oh) splitting diagram?

https://en.wikipedia.org/wiki/Crystal_field_theory
https://chem.libretexts.org/Core/Inorganic_Chemistry/Crystal_Field_Theory/Crystal_Field_Theory
(Figure 4)

> If am I am not wrong the point group symmetry of the Ni in the FCC
> structure is D3d.

FCC Ni has Oh point group and HCP Ni has D3d point group?
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742
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Re: [Wien] Energy ordering of the Ni-3d

[Alex]

Thanks Gavin and Gerhard,

I am interested in the D3d one when one look at the FCC crystal along the
[111] axes.
Actually, the central Ni atom in the (0,0,0) is a 12 coordinates atom, all
the 12 atoms around have identical distance to the central one, what I am
looking for is that how the "3d" orbital of the central atom is split up
due to the crystal filed effect of the other 12 Ni atoms around?

Thanks,
Alex


On Fri, May 26, 2017 at 7:59 AM, Fecher, Gerhard 
wrote:

> The point group of fcc Ni in the magnetized case (along the easy axis
> [111]) is D3d(C3i)
> (Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in
> Crystalline Materials",  Pergamon Press, 1975
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin
> Abo [gs...@crimson.ua.edu]
> Gesendet: Freitag, 26. Mai 2017 04:35
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Energy ordering of the Ni-3d
>
> > Would you please let me know what the energy ordering of the Ni-3d sub
> > orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
> > structure?
>
> Sorry, for this, I don't know what your looking for.  Someone else might
> know.
>
> The octahedral (Oh) splitting diagram?
>
> https://en.wikipedia.org/wiki/Crystal_field_theory
> https://chem.libretexts.org/Core/Inorganic_Chemistry/
> Crystal_Field_Theory/Crystal_Field_Theory
> (Figure 4)
>
> > If am I am not wrong the point group symmetry of the Ni in the FCC
> > structure is D3d.
>
> FCC Ni has Oh point group and HCP Ni has D3d point group?
> http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
> ___
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> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Energy ordering of the Ni-3d

[Fecher, Gerhard]

The point group of fcc Ni in the magnetized case (along the easy axis [111]) is 
D3d(C3i)
(Shubnikov group 166.101), read for example A. P. Cracknell "Magnetism in 
Crystalline Materials",  Pergamon Press, 1975

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo 
[gs...@crimson.ua.edu]
Gesendet: Freitag, 26. Mai 2017 04:35
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Energy ordering of the Ni-3d

> Would you please let me know what the energy ordering of the Ni-3d sub
> orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
> structure?

Sorry, for this, I don't know what your looking for.  Someone else might
know.

The octahedral (Oh) splitting diagram?

https://en.wikipedia.org/wiki/Crystal_field_theory
https://chem.libretexts.org/Core/Inorganic_Chemistry/Crystal_Field_Theory/Crystal_Field_Theory
(Figure 4)

> If am I am not wrong the point group symmetry of the Ni in the FCC
> structure is D3d.

FCC Ni has Oh point group and HCP Ni has D3d point group?
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742
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Re: [Wien] Energy ordering of the Ni-3d

[Gavin Abo]

Would you please let me know what the energy ordering of the Ni-3d sub 
orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal 
structure?


Sorry, for this, I don't know what your looking for.  Someone else might 
know.


The octahedral (Oh) splitting diagram?

https://en.wikipedia.org/wiki/Crystal_field_theory
https://chem.libretexts.org/Core/Inorganic_Chemistry/Crystal_Field_Theory/Crystal_Field_Theory 
(Figure 4)


If am I am not wrong the point group symmetry of the Ni in the FCC 
structure is D3d.


FCC Ni has Oh point group and HCP Ni has D3d point group? 
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08742

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[Wien] Energy ordering of the Ni-3d

[Alex]

Dear Wien2kuser,

Would you please let me know what the energy ordering of the Ni-3d sub
orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal structure?
If am I am not wrong the point group symmetry of the Ni in the FCC
structure is D3d.

Thanks.
Regards,
Alex
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Re: [Wien] energy

[‪Shahrbano Raheme‬ ‪]

  Dear Prof. Peter Blaha,Thank you for your reply and the valuable comment. I 
intend to use the Berry phase approach for a polar metal. But unfortunately, if 
the bands cross the Fermi level, the current Berry phase approach fails. Thus, 
If I can separate the bands into non-crossing (or better to say non-tuching 
bands) and crossing bands, then I try to overcome the problem. In this case, I 
can find the Berry phase for the non-crossing bands by the current approach as 
implemented in the WIEN2k code. For the bands that cross the Fermi surface I 
would use another strategy like something that is described in the following 
paper: http://www.nature.com/articles/ncomms11211).But, I am not sure whether 
separating the bands are physically correct or not, since I am changing the 
band structure by hand which may be not permitted.Regards,Shahrebano Rahimi.___
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Re: [Wien] energy

[Peter Blaha]

No. There's also case.vector and this binary file you cannot edit.

I don't understand what you want to do and what
"do some calculations on other energies" means ???

Am 06.01.2017 um 17:58 schrieb ‪Shahrbano Raheme‬ ‪:

*Dear mailing list users*,
 wuold you help me to know, Can I remove energys that are cross fermi
energy from case.energy in order to do some calculations on other energies?


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[Wien] energy

[‪Shahrbano Raheme‬ ‪]

Dearmailing list users, wuold you help me to know, Can I remove energys that 
are cross fermi energy from case.energy in order to do some calculations on 
other energies?___
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Re: [Wien] Energy for optical.properties

[Karel Vyborny]

Dear ben amara imen,

my amateur opinion is that you should be very careful even when using 
calculated optical response for energies beyond 10 eV. Bands higher than 
several eV above the Fermi level lie in continuum.


Best regards,

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Thu, 22 Dec 2016, ben amara imen wrote:



Hi

Im calculating the dielectric function and Eloss in [0-15 eV]  using wien2k
My question is : can I extend my calculation to 30 eV ? And how ?

Thanks in advance


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[Wien] Energy for optical.properties

[ben amara imen]

Hi

Im calculating the dielectric function and Eloss in [0-15 eV]  using wien2k
My question is : can I extend my calculation to 30 eV ? And how ?

Thanks in advance
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Re: [Wien] Energy/band/atom decomposition of electronic polarization?

[Oleg Rubel]

As far as I know it is only possible to do the decomposition for a group of 
bands that are separated by the band gap.

For the moment, the code selects all occupied bands and prints a message

[ BerryPI ] Number of bloch bands is [[1, 40]]

This range is passed further when preparing *.inwf file

[ BerryPI ] Calling command: /home/oleg/.local/bin/python2.7 
/home/oleg/WIEN2k.14.1.2014-08-26/write_inwf -mode MMN -bands 1 40

This would be a place where you need to change the range. I should admit that I 
never tested it. A reasonable starting point would be to break the range into 2 
subgroups of bands (separated by a gap) and check whether the resultant 
electronic polarization add up together (watch for pi-wrapping).

Of course, the total polarization in individual runs would not make sense 
because the ionic polarization is not split.


Hopefully this will help
Oleg

> On Sep 14, 2016, at 06:55, Laurence Marks  wrote:
> 
> Does anyone know if there is a way to decompose the electronic polarization 
> to determine which energy range/band(s) or even atom matter? (By atom is 
> probably unreasonable.) Maybe a tweak of the flow of berrypi, or some 
> Wannier90 manipulation (or something else)?
> 
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody 
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> 
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[Wien] Energy/band/atom decomposition of electronic polarization?

[Laurence Marks]

Does anyone know if there is a way to decompose the electronic polarization
to determine which energy range/band(s) or even atom matter? (By atom is
probably unreasonable.) Maybe a tweak of the flow of berrypi, or some
Wannier90 manipulation (or something else)?

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

[Islam, Md F]

Thanks, prof Blaha. I was using TEMP broadening of 0.005 but I will try 
with a smaller number.

Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Sent: Saturday, February 13, 2016 3:26 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit

Convergence, in particular at surfaces and with localized states at EF,
can be difficult.
In particular, the default TETRA method might give problems due to the
missing 3rd dimension and TEMP/TEMPS with some broadening (try as small
as possible (0.002) first, but eventually you need to increase it a little.
Also a too crude k-mesh can give problems and eventually you need to
increase it. In any case, for a magnetocrystalline anisotropy usually
huge k-meshes are necessary and careful testing is necessary, otherwise
you get meaningless numbers.

Am 12.02.2016 um 13:17 schrieb Islam, Md F:
> Dear Wien2k users,
>
>  I am trying to do a magnetic impurity calculation on a surface including 
> spin-orbit coupling.
> I set the energy and charge convergence to 0.1 and 0.001, respectively. 
> The calculation is
> well converged if magnetization is in-plane but for out of plane 
> magnetization it is not converging.
> While charge satisfies convergence criterion very well, the energy keeps 
> oscillating near the 3rd/4th
> decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but 
> nothing seems to be working
> for about 2 months. For larger mixing, job crashes with QTL-B error. I would 
> appreciate if you can
> give me some suggestion to resolve the problem.
>
> I am also wondering if anyone has done any anisotropy calculation with 
> both self-consistent and
> non self-consistent methods and whether they give the same anisotropy energy.
>
>
> Thanks,
> Fhokrul
>
> ___
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Energy convergence with spin-orbit

[Peter Blaha]

Convergence, in particular at surfaces and with localized states at EF, 
can be difficult.
In particular, the default TETRA method might give problems due to the 
missing 3rd dimension and TEMP/TEMPS with some broadening (try as small 
as possible (0.002) first, but eventually you need to increase it a little.
Also a too crude k-mesh can give problems and eventually you need to 
increase it. In any case, for a magnetocrystalline anisotropy usually 
huge k-meshes are necessary and careful testing is necessary, otherwise 
you get meaningless numbers.


Am 12.02.2016 um 13:17 schrieb Islam, Md F:

Dear Wien2k users,

 I am trying to do a magnetic impurity calculation on a surface including 
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The 
calculation is
well converged if magnetization is in-plane but for out of plane magnetization 
it is not converging.
While charge satisfies convergence criterion very well, the energy keeps 
oscillating near the 3rd/4th
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing 
seems to be working
for about 2 months. For larger mixing, job crashes with QTL-B error. I would 
appreciate if you can
give me some suggestion to resolve the problem.

I am also wondering if anyone has done any anisotropy calculation with both 
self-consistent and
non self-consistent methods and whether they give the same anisotropy energy.


Thanks,
Fhokrul

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Energy convergence with spin-orbit

[Laurence Marks]

Yes. I checked and I am 99% certain that you can add -dm which will then
give this information. You may be able to see something similar by doing a
grep on :QTL001 (or another number), although that is harder to decipher.

I have noticed that with -so swinging the occupation from one d-orbital to
another when they have very similar energies can be slow. I can rationalize
this with an argument that the mixer is a linear model and a rotation of
the d-orbital occupancies is non-linear, but this is waving my hands.

Quite often it looks like the iterations are not doing anything if you just
look at :DIS or :ENE, but a deeper look at other metrics (:CTO sometimes or
the magnetism) shows that it is slowly changing.

Someone else may have a better idea. This is all I can suggest based upon
partial knowledge.

On Fri, Feb 12, 2016 at 9:41 AM, Islam, Md F  wrote:

> I have checked :ORB, :POM, :SPI as you suggested but case.scf doesn't seem
> to have any of those listed in it (doesn't return anything). I think :ORB
> works
> only if the calculation is done with LDA+U but my calculation is without U.
>
> Thanks,
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [
> l-ma...@northwestern.edu]
> Sent: Friday, February 12, 2016 9:14 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Energy convergence with spin-orbit
>
> The energy is not always a good measure. Do, for instance if the impurity
> is atom 1,
>  grep :POM001DN *scf
>
> Is this oscillating or slowly changing? Check the other terms I suggested.
>
> N.B., remember that you have periodic continuation in the surface plane,
> so unless you have a large supercell you are imposing FM ordering.
>
> On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F  isl...@uta.edu>> wrote:
> Hi Prof. Marks,
>
> Thanks for your comments. The calculation is with single impurity, so
> there is no issue with FM or AFM alignment.
> I also chose the magnetization such that symmetry is not broken for
> in-plane or out-of-plane orientation. This particular
> calculation is done with Fe impurity but I have done the same set of
> calculations with Mn impurity on the same surface
> (Bi2Se3) without any problem. I agree that it doesn't guarantee a solution
> for all calculations but I just wanted to make
> sure I have explored all possibilities before give up on it. Here are some
> energies around which SCF is oscillating.
>
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554107
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79537485
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79534902
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79494494
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79504374
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79510509
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79523383
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79548735
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554582
>
> This is going on for several weeks, so it doesn't look like converging
> slowly.
>
> Thanks,
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at> [
> wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at>] On Behalf Of Laurence Marks [
> laurence.ma...@gmail.com<mailto:laurence.ma...@gmail.com>]
> Sent: Friday, February 12, 2016 7:49 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Energy convergence with spin-orbit
>
> I have only done a few -so calculations, but from the list they seem to
> lead to problems. A few suggestions:
>
> a) Check for user error when you setup the in plane calculation. Have you
> used the right symmetry reduction? This seems to be the most common issue.
>
> b) Check that you are using the patches for issues in initso that have
> been posted.
>
> c) Look if your calculation is oscillating or just veery slowly
> converging. You can do a grep on some of the moments such as :ORB, :POM,
> :SPI in case.scf. I have seen these only slowly converge as the occupied
> states change.
>
> d) Think carefully about the physics of your problem. Some time ago I did
> a test LDA+U calculation for a Ni (metal) surface. It did not converge,
> which was OK. In Wien2k you are solving a fixed-point problem, and always
> assuming that such a solution exists. I do not believe that anything
> guaruntees that a solution exists in all cases. ( This is different from
> doing a variational calculation.) Maybe with your distances you

Re: [Wien] Energy convergence with spin-orbit

[Islam, Md F]

I have checked :ORB, :POM, :SPI as you suggested but case.scf doesn't seem
to have any of those listed in it (doesn't return anything). I think :ORB works 
only if the calculation is done with LDA+U but my calculation is without U. 

Thanks,
Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks 
[l-ma...@northwestern.edu]
Sent: Friday, February 12, 2016 9:14 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit

The energy is not always a good measure. Do, for instance if the impurity is 
atom 1,
 grep :POM001DN *scf

Is this oscillating or slowly changing? Check the other terms I suggested.

N.B., remember that you have periodic continuation in the surface plane, so 
unless you have a large supercell you are imposing FM ordering.

On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F 
mailto:isl...@uta.edu>> wrote:
Hi Prof. Marks,

Thanks for your comments. The calculation is with single impurity, so there 
is no issue with FM or AFM alignment.
I also chose the magnetization such that symmetry is not broken for in-plane or 
out-of-plane orientation. This particular
calculation is done with Fe impurity but I have done the same set of 
calculations with Mn impurity on the same surface
(Bi2Se3) without any problem. I agree that it doesn't guarantee a solution for 
all calculations but I just wanted to make
sure I have explored all possibilities before give up on it. Here are some 
energies around which SCF is oscillating.


:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554107
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79537485
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79534902

:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79494494
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79504374
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79510509

:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79523383
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79548735
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554582

This is going on for several weeks, so it doesn't look like converging slowly.

Thanks,
Fhokrul



From: 
wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 On Behalf Of Laurence Marks 
[laurence.ma...@gmail.com<mailto:laurence.ma...@gmail.com>]
Sent: Friday, February 12, 2016 7:49 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit

I have only done a few -so calculations, but from the list they seem to lead to 
problems. A few suggestions:

a) Check for user error when you setup the in plane calculation. Have you used 
the right symmetry reduction? This seems to be the most common issue.

b) Check that you are using the patches for issues in initso that have been 
posted.

c) Look if your calculation is oscillating or just veery slowly converging. 
You can do a grep on some of the moments such as :ORB, :POM, :SPI in case.scf. 
I have seen these only slowly converge as the occupied states change.

d) Think carefully about the physics of your problem. Some time ago I did a 
test LDA+U calculation for a Ni (metal) surface. It did not converge, which was 
OK. In Wien2k you are solving a fixed-point problem, and always assuming that 
such a solution exists. I do not believe that anything  guaruntees that a 
solution exists in all cases. ( This is different from doing a variational 
calculation.) Maybe with your distances your impurities want to have an AFM 
ordering in-plane, but you are preventing this.

These are just guesses, without more information it is hard to know.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi

On Feb 12, 2016 06:19, "Islam, Md F" 
mailto:isl...@uta.edu><mailto:isl...@uta.edu<mailto:isl...@uta.edu>>>
 wrote:
Dear Wien2k users,

I am trying to do a magnetic impurity calculation on a surface including 
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The 
calculation is
well converged if magnetization is in-plane but for out of plane magnetization 
it is not converging.
While charge satisfies convergence criterion very well, the energy keeps 
oscillating near the 3rd/4th
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing 
seems to be working
for about 2 months. For larger mixing, job crashes with QTL-B error. I would 
a

Re: [Wien] Energy convergence with spin-orbit

[Laurence Marks]

The energy is not always a good measure. Do, for instance if the impurity
is atom 1,
 grep :POM001DN *scf

Is this oscillating or slowly changing? Check the other terms I suggested.

N.B., remember that you have periodic continuation in the surface plane, so
unless you have a large supercell you are imposing FM ordering.

On Fri, Feb 12, 2016 at 9:03 AM, Islam, Md F  wrote:

> Hi Prof. Marks,
>
> Thanks for your comments. The calculation is with single impurity, so
> there is no issue with FM or AFM alignment.
> I also chose the magnetization such that symmetry is not broken for
> in-plane or out-of-plane orientation. This particular
> calculation is done with Fe impurity but I have done the same set of
> calculations with Mn impurity on the same surface
> (Bi2Se3) without any problem. I agree that it doesn't guarantee a solution
> for all calculations but I just wanted to make
> sure I have explored all possibilities before give up on it. Here are some
> energies around which SCF is oscillating.
>
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554107
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79537485
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79534902
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79494494
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79504374
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79510509
>
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79523383
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79548735
> :ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554582
>
> This is going on for several weeks, so it doesn't look like converging
> slowly.
>
> Thanks,
> Fhokrul
>
>
> 
> From: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks [
> laurence.ma...@gmail.com]
> Sent: Friday, February 12, 2016 7:49 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Energy convergence with spin-orbit
>
> I have only done a few -so calculations, but from the list they seem to
> lead to problems. A few suggestions:
>
> a) Check for user error when you setup the in plane calculation. Have you
> used the right symmetry reduction? This seems to be the most common issue.
>
> b) Check that you are using the patches for issues in initso that have
> been posted.
>
> c) Look if your calculation is oscillating or just veery slowly
> converging. You can do a grep on some of the moments such as :ORB, :POM,
> :SPI in case.scf. I have seen these only slowly converge as the occupied
> states change.
>
> d) Think carefully about the physics of your problem. Some time ago I did
> a test LDA+U calculation for a Ni (metal) surface. It did not converge,
> which was OK. In Wien2k you are solving a fixed-point problem, and always
> assuming that such a solution exists. I do not believe that anything
> guaruntees that a solution exists in all cases. ( This is different from
> doing a variational calculation.) Maybe with your distances your impurities
> want to have an AFM ordering in-plane, but you are preventing this.
>
> These are just guesses, without more information it is hard to know.
>
> ---
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> On Feb 12, 2016 06:19, "Islam, Md F" mailto:isl...@uta.edu>>
> wrote:
> Dear Wien2k users,
>
> I am trying to do a magnetic impurity calculation on a surface
> including spin-orbit coupling.
> I set the energy and charge convergence to 0.1 and 0.001,
> respectively. The calculation is
> well converged if magnetization is in-plane but for out of plane
> magnetization it is not converging.
> While charge satisfies convergence criterion very well, the energy keeps
> oscillating near the 3rd/4th
> decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but
> nothing seems to be working
> for about 2 months. For larger mixing, job crashes with QTL-B error. I
> would appreciate if you can
> give me some suggestion to resolve the problem.
>
>I am also wondering if anyone has done any anisotropy calculation with
> both self-consistent and
> non self-consistent methods and whether they give the same anisotropy
> energy.
>
>
> Thanks,
> Fhokrul
>
> ___
> Wien mailing

Re: [Wien] Energy convergence with spin-orbit

[Islam, Md F]

Hi Prof. Marks,

Thanks for your comments. The calculation is with single impurity, so there 
is no issue with FM or AFM alignment.
I also chose the magnetization such that symmetry is not broken for in-plane or 
out-of-plane orientation. This particular
calculation is done with Fe impurity but I have done the same set of 
calculations with Mn impurity on the same surface
(Bi2Se3) without any problem. I agree that it doesn't guarantee a solution for 
all calculations but I just wanted to make
sure I have explored all possibilities before give up on it. Here are some 
energies around which SCF is oscillating.


:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554107
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79537485
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79534902

:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79494494
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79504374
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79510509

:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79523383
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79548735
:ENE  : ** TOTAL ENERGY IN Ry = -2381169.79554582

This is going on for several weeks, so it doesn't look like converging slowly.

Thanks,
Fhokrul



From: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks 
[laurence.ma...@gmail.com]
Sent: Friday, February 12, 2016 7:49 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Energy convergence with spin-orbit

I have only done a few -so calculations, but from the list they seem to lead to 
problems. A few suggestions:

a) Check for user error when you setup the in plane calculation. Have you used 
the right symmetry reduction? This seems to be the most common issue.

b) Check that you are using the patches for issues in initso that have been 
posted.

c) Look if your calculation is oscillating or just veery slowly converging. 
You can do a grep on some of the moments such as :ORB, :POM, :SPI in case.scf. 
I have seen these only slowly converge as the occupied states change.

d) Think carefully about the physics of your problem. Some time ago I did a 
test LDA+U calculation for a Ni (metal) surface. It did not converge, which was 
OK. In Wien2k you are solving a fixed-point problem, and always assuming that 
such a solution exists. I do not believe that anything  guaruntees that a 
solution exists in all cases. ( This is different from doing a variational 
calculation.) Maybe with your distances your impurities want to have an AFM 
ordering in-plane, but you are preventing this.

These are just guesses, without more information it is hard to know.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi

On Feb 12, 2016 06:19, "Islam, Md F" mailto:isl...@uta.edu>> 
wrote:
Dear Wien2k users,

I am trying to do a magnetic impurity calculation on a surface including 
spin-orbit coupling.
I set the energy and charge convergence to 0.1 and 0.001, respectively. The 
calculation is
well converged if magnetization is in-plane but for out of plane magnetization 
it is not converging.
While charge satisfies convergence criterion very well, the energy keeps 
oscillating near the 3rd/4th
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing 
seems to be working
for about 2 months. For larger mixing, job crashes with QTL-B error. I would 
appreciate if you can
give me some suggestion to resolve the problem.

   I am also wondering if anyone has done any anisotropy calculation with both 
self-consistent and
non self-consistent methods and whether they give the same anisotropy energy.


Thanks,
Fhokrul

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Re: [Wien] Energy convergence with spin-orbit

[Laurence Marks]

I have only done a few -so calculations, but from the list they seem to
lead to problems. A few suggestions:

a) Check for user error when you setup the in plane calculation. Have you
used the right symmetry reduction? This seems to be the most common issue.

b) Check that you are using the patches for issues in initso that have been
posted.

c) Look if your calculation is oscillating or just veery slowly
converging. You can do a grep on some of the moments such as :ORB, :POM,
:SPI in case.scf. I have seen these only slowly converge as the occupied
states change.

d) Think carefully about the physics of your problem. Some time ago I did a
test LDA+U calculation for a Ni (metal) surface. It did not converge, which
was OK. In Wien2k you are solving a fixed-point problem, and always
assuming that such a solution exists. I do not believe that anything
guaruntees that a solution exists in all cases. ( This is different from
doing a variational calculation.) Maybe with your distances your impurities
want to have an AFM ordering in-plane, but you are preventing this.

These are just guesses, without more information it is hard to know.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Feb 12, 2016 06:19, "Islam, Md F"  wrote:

> Dear Wien2k users,
>
> I am trying to do a magnetic impurity calculation on a surface
> including spin-orbit coupling.
> I set the energy and charge convergence to 0.1 and 0.001,
> respectively. The calculation is
> well converged if magnetization is in-plane but for out of plane
> magnetization it is not converging.
> While charge satisfies convergence criterion very well, the energy keeps
> oscillating near the 3rd/4th
> decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but
> nothing seems to be working
> for about 2 months. For larger mixing, job crashes with QTL-B error. I
> would appreciate if you can
> give me some suggestion to resolve the problem.
>
>I am also wondering if anyone has done any anisotropy calculation with
> both self-consistent and
> non self-consistent methods and whether they give the same anisotropy
> energy.
>
>
> Thanks,
> Fhokrul
>
> ___
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[Wien] Energy convergence with spin-orbit

[Islam, Md F]

Dear Wien2k users,

I am trying to do a magnetic impurity calculation on a surface including 
spin-orbit coupling. 
I set the energy and charge convergence to 0.1 and 0.001, respectively. The 
calculation is 
well converged if magnetization is in-plane but for out of plane magnetization 
it is not converging. 
While charge satisfies convergence criterion very well, the energy keeps 
oscillating near the 3rd/4th 
decimal places.. I tried with different mixing (MSR1: 0.05 to 0.01) but nothing 
seems to be working 
for about 2 months. For larger mixing, job crashes with QTL-B error. I would 
appreciate if you can 
give me some suggestion to resolve the problem.

   I am also wondering if anyone has done any anisotropy calculation with both 
self-consistent and 
non self-consistent methods and whether they give the same anisotropy energy.


Thanks,
Fhokrul

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Re: [Wien] Energy density units in r2v file

[tran]

One more thing: you should use the options VX_TAU and VX_TAU-TAUW only
with PBE clmsum/vrespsum (i.e., post-PBE plotting). Otherwise the plots
will be wrong.

On Fri, 12 Feb 2016, t...@theochem.tuwien.ac.at wrote:


Hi,

Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.

I guess that ATU and ANG should provide values in /bohr^3 and /Ang^3,
respectively.

For spin-unpolarized calculations, case.r2v contains tau_{up} such that
the total tau is tau=2*tau_{up}.
For spin-polarized calculations, case.r2v and case.r2vdn contain
tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}.

F. Tran

On Fri, 12 Feb 2016, Nikola Novakovic wrote:


Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file 

output

from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? 

Also,

does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 

does

not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

--
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610





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Re: [Wien] Energy density units in r2v file

[tran]

Hi,

Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.

I guess that ATU and ANG should provide values in /bohr^3 and /Ang^3,
respectively.

For spin-unpolarized calculations, case.r2v contains tau_{up} such that
the total tau is tau=2*tau_{up}.
For spin-polarized calculations, case.r2v and case.r2vdn contain
tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}.

F. Tran

On Fri, 12 Feb 2016, Nikola Novakovic wrote:


Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file output
from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? Also,
does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 does
not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

--
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610



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[Wien] Energy density units in r2v file

[Nikola Novakovic]

Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file output
from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? Also,
does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 does
not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

--
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610
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Re: [Wien] Energy gap zero in outputtrance file of Boltztrap calculation

[Gavin Abo]

You might try increasing lpfac [ 
http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=9660&p=14325#p14325 
].


On 12/14/2015 10:48 PM, saurabh singh wrote:

Dear Wien2k users,

I am using wien2k 14.2 version. I performed the LDA+U calculation 
(runsp_lapw -orb -cc 0.0001)  for the ZnV2O4 compound (using 
tetragonal  Antiferromagnetic structure file) with k point 40X40X40. I 
obtained the required energy and charge convergence criteria. In the 
case.scf file the value of fermi energy is 0.4903644 Ry. In the 
case.scf file and the total DOS calculation it shows there is energy 
gap of 0.330 eV (i.e. .0242 Ry) about the fermi energy.  Using the 
case.energyup/dn file I calculated the transport properties using 
Boltztrap code (x_trans BoltzTraP -up -orb). The intrans file used for 
the calculation is as follows:


WIEN   # Format of DOS. Either 
WIEN for to use WIEN like case.struct and case.energ
1 0 0 0 # isetfermi idebug setgap 
gapchange
0.49036  0.0005 0.4 136.# Fermilevel (Ry), deltae, ecut, 
number of valence electrons
CALC   # CALC (calculate expansion 
coeff, Eq.(p1), NOCALC (read from file)
5# lpfac, number of 
latt-points per k-point
BOLTZ# run mode (only BOLTZ is 
supported)
0.15# efcut. energy range of 
chemical potential around efermi that is used

1400. 20. # Tmax, temperature grid
-1.0# Energyrange of bands 
given individual DOS output sig xxx
TETRA  # scheme to obtain DOS. 
HISTO/TETRA: histogram/thetrahedron[4] sampling

#0 0 0 0 0  # τ -model. Not documented
#2 # number of fixed dopings
#1E20 -1E20 # fixed doping levels in cm−3


after the boltztrap calculation there is no gap obtained in 
case.outputtrans file. If I used the value of Fermienergy a bit more 
in the intrans file which lies in the band gap as observed in DOS 
plot, still we don't get any gap in the case.outputtrans file. May I 
know the reason why we are unable to get the gap in outputtrans file. 
The below outputtrans file is correspond to the fermienergy 0.49036, 
0.49536 and 0.502100 Ry


1.
==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands 
range:   89 -  172

VBM: 0.490360 CBM: 0.490360 Efermi: 0.490360

2.

==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands 
range:   89 -  172

VBM: 0.495360 CBM: 0.495360 Efermi: 0.495360
-


3.
==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands 
range:   89 -  172

VBM: 0.502100 CBM: 0.502100 Efermi: 0.502100

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[Wien] Energy gap zero in outputtrance file of Boltztrap calculation

[saurabh singh]

Dear Wien2k users,

I am using wien2k 14.2 version. I performed the LDA+U calculation
(runsp_lapw -orb -cc 0.0001)  for the ZnV2O4 compound (using tetragonal
Antiferromagnetic structure file) with k point 40X40X40. I obtained the
required energy and charge convergence criteria. In the case.scf file the
value of fermi energy is 0.4903644 Ry. In the case.scf file and the total
DOS calculation it shows there is energy gap of 0.330 eV (i.e. .0242 Ry)
about the fermi energy.  Using the case.energyup/dn file I calculated the
transport properties using Boltztrap code (x_trans BoltzTraP -up -orb). The
intrans file used for the calculation is as follows:

WIEN   # Format of DOS. Either WIEN for
to use WIEN like case.struct and case.energ
1 0 0 0 # isetfermi idebug setgap
gapchange
0.49036  0.0005 0.4 136.# Fermilevel (Ry), deltae, ecut, number of
valence electrons
CALC   # CALC (calculate expansion
coeff, Eq.(p1), NOCALC (read from file)
5# lpfac, number of latt-points
per k-point
BOLTZ# run mode (only BOLTZ is
supported)
0.15# efcut. energy range of
chemical potential around efermi that is used
1400. 20. # Tmax, temperature grid

-1.0# Energyrange of bands given
individual DOS output sig xxx
TETRA  # scheme to obtain DOS. HISTO/TETRA:
histogram/thetrahedron[4] sampling
#0 0 0 0 0  # τ -model. Not documented
#2 # number of fixed dopings
#1E20 -1E20 # fixed doping levels in cm−3


after the boltztrap calculation there is no gap obtained in
case.outputtrans file. If I used the value of Fermienergy a bit more in the
intrans file which lies in the band gap as observed in DOS plot, still we
don't get any gap in the case.outputtrans file. May I know the reason why
we are unable to get the gap in outputtrans file. The below outputtrans
file is correspond to the fermienergy 0.49036, 0.49536 and 0.502100 Ry

1.
==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands
range:   89 -  172
VBM: 0.490360 CBM: 0.490360 Efermi: 0.490360

2.

==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands
range:   89 -  172
VBM: 0.495360 CBM: 0.495360 Efermi: 0.495360
-


3.
==  OUTPUT from BANDANA   
Egap: 0.00 Energy range: 0.037447 - 0.944497. Bands
range:   89 -  172
VBM: 0.502100 CBM: 0.502100 Efermi: 0.502100
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Re: [Wien] Energy vs Volume is linear!

[Víctor Luaña Cabal]

On Wed, Sep 09, 2015 at 10:49:57AM +0200, pieper wrote:
> I took the freedomn to use your data to test a little fitting procedure  
> I just wrote. I tried to fit parameters a, b, c of the function
> y=a(x-b)**2+c
> to your data.
>
> The fit crashed - probably like the one you may have used - when  
> presented the data and asked to fit the parabola from scratch. The  
> reason for such a behaviour of a fit procedure frequently is bad user  
> behaviour: The program is quite understandably unable to guess  
> reasonable starting values for the fit parameters from such data.
>
> Presented with starting values
> a=1.00e-06,   b=9.50e+03,  c=-8.857000e+04
>
> the fit finds without complaining a very good fit with
> a=5.687893e-07,  b=9.612186e+03,  c=-8.856770e+04
>
> So you should do your DFT volume optimization around a volume of 9612 -  
> and probably give a little thought to the problem of why you started so  
> far off the optimum at larger volumes.

Marzieh,

Martin description of your problem shows you perfectly what is happening.

May I indicate my practice in studying elastic properties and phase
transition problems?

If you know the equilibrium volume of your material (previous
calculations, experiments ...) try to use a +/- 10 or 15% for your
calculations. The contraction part is essential to determine bulk
modulus and high pressure properties. The expansion part approaches
linear behavior if the range is small enough.

Best regards,
 Víctor Luaña

--
 .  ."In science a person can be convinced by a good argument.
/ `' \   That is almost impossible in politics or religion"
   /(o)(o)\  (Adapted from Carl Sagan)
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==+=
! Dr.Víctor Luaña, in silico chemist & prof. !"I have two kinds of problems,
! Departamento de Química Física y Analítica ! the urgent and the important.
! Universidad de Oviedo, 33006-Oviedo, Spain ! The urgent are not important,
! e-mail:   vic...@fluor.quimica.uniovi.es   ! and the important are never
! phone: +34-985-103491  fax: +34-985-103125 ! urgent.
++(Dwight D. Eisenhower)
 GroupPage : http://azufre.quimica.uniovi.es/ 
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Re: [Wien] Energy vs Volume is linear!

[pieper]

Hello Marzieh,

I took the freedomn to use your data to test a little fitting procedure 
I just wrote. I tried to fit parameters a, b, c of the function

y=a(x-b)**2+c
to your data.

The fit crashed - probably like the one you may have used - when 
presented the data and asked to fit the parabola from scratch. The 
reason for such a behaviour of a fit procedure frequently is bad user 
behaviour: The program is quite understandably unable to guess 
reasonable starting values for the fit parameters from such data.


Presented with starting values
a=1.00e-06,   b=9.50e+03,  c=-8.857000e+04

the fit finds without complaining a very good fit with
a=5.687893e-07,  b=9.612186e+03,  c=-8.856770e+04

So you should do your DFT volume optimization around a volume of 9612 - 
and probably give a little thought to the problem of why you started so 
far off the optimum at larger volumes.


Good luck

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 09.09.2015 03:43, schrieb Marzieh Gh:

Dear Prof.Blaha & Tran

I have calculated optimization of supercell (1*1*2). But Energy vs
Volume is linear!

case.outputeos:

   10575.3364   -88567.151612   
    11162.8553   -88566.366642
    12925.4112   -88561.471064   
    11750.3745   -88565.095045   
    12337.8929   -88563.437182

Is this normal?  If no what is reason? What do I do?

Please help me

Best Regards

--

Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


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Re: [Wien] Energy vs Volume is linear!

[Gavin Abo]

It looks like it is starting to curve at the volume of 10575.3364.  So 
you probably need calculations at smaller volumes.




On 9/8/2015 7:43 PM, Marzieh Gh wrote:


Dear Prof.Blaha & Tran

I have calculated optimization of supercell (1*1*2). But Energy vs 
Volume is linear!


case.outputeos:

10575.3364-88567.151612
11162.8553-88566.366642
12925.4112-88561.471064
11750.3745-88565.095045
12337.8929-88563.437182

Is this normal?If no what is reason? What do I do?

Please help me

Best Regards



--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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[Wien] Energy vs Volume is linear!

[Marzieh Gh]

Dear Prof.Blaha & Tran

I have calculated optimization of supercell (1*1*2). But Energy vs Volume
is linear!

case.outputeos:

   10575.3364   -88567.151612
   11162.8553   -88566.366642
   12925.4112   -88561.471064
   11750.3745   -88565.095045
   12337.8929   -88563.437182

Is this normal?  If no what is reason? What do I do?

Please help me

Best Regards


-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
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Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Hajar Nejati]

Oh, I was wrong!You are right! For the z-direction, it is not accepltable for 
increasing the dimension. A 3*3*1 supercell is reasonable.

Yes, "core" charge in a sphere. But, with RMT=1.9, core charge leaks out! (in 
WIEN2k-12). Why?

Thank you so much Dr. Blaha
I attempt to a presice calculation, from scratch. Then, if a problem was 
occurred, I ask my questions.
The best for you
  From: Peter Blaha 
 To: A Mailing list for WIEN2k users  
 Sent: Monday, November 3, 2014 7:03 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on 
what parameters ?
   
> 1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate
> Zn K edge in the sheet of ZnO, *in a different process*. I constructed
> ZnO sheet with increasing the lattice parameter in the z-direction and
> relaxing it.

But why would you do this in such a large unit cell ??

>
> 2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.)
> lead to leak out the valence charge. With a 2.2 a.u. RMT, this is
> rectified. Therefore, in order to prevent the overlapping of atomic
> spheres, I have to decrease the RMT of O atoms.

a "valence" charge always leaks out. And a core charge of Zn does not 
leak out with 1.9 bohr.

>
> 3. By means of the energy parameter -1.3 for 3d electrons of Zn atom,
> the scf iterations show a high fluctuation in charge density for ZnO
> *sheet*, bot no in the case of ZnO *bulk*.
>
> Does only an increase in RMT of O atoms rectify the problem in the Zn K
> edge in *sheet* structure?

In a supercell with many atoms there is naturally a much larger freedom 
to distribute charge between the different non-equivalent atoms and such 
fluctuations happen.

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


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Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Peter Blaha]

1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate
Zn K edge in the sheet of ZnO, *in a different process*. I constructed
ZnO sheet with increasing the lattice parameter in the z-direction and
relaxing it.


But why would you do this in such a large unit cell ??



2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.)
lead to leak out the valence charge. With a 2.2 a.u. RMT, this is
rectified. Therefore, in order to prevent the overlapping of atomic
spheres, I have to decrease the RMT of O atoms.


a "valence" charge always leaks out. And a core charge of Zn does not 
leak out with 1.9 bohr.




3. By means of the energy parameter -1.3 for 3d electrons of Zn atom,
the scf iterations show a high fluctuation in charge density for ZnO
*sheet*, bot no in the case of ZnO *bulk*.

Does only an increase in RMT of O atoms rectify the problem in the Zn K
edge in *sheet* structure?


In a supercell with many atoms there is naturally a much larger freedom 
to distribute charge between the different non-equivalent atoms and such 
fluctuations happen.


--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Hajar Nejati]

Thank you so much dear Dr. Blaha
For a better conclusion, I should mention this points:
1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K 
edge in the sheet of ZnO, in a different process. I constructed ZnO sheet with 
increasing the lattice parameter in the z-direction and relaxing it.
2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.) lead to 
leak out the valence charge. With a 2.2 a.u. RMT, this is rectified. Therefore, 
in order to prevent the overlapping of atomic spheres, I have to decrease the 
RMT of O atoms.
3. By means of the energy parameter -1.3 for 3d electrons of Zn atom, the scf 
iterations show a high fluctuation in charge density for ZnO sheet, bot no in 
the case of ZnO bulk.
Does only an increase in RMT of O atoms rectify the problem in the Zn K edge in 
sheet structure?


  From: Peter Blaha 
 To: "wie >> A Mailing list for WIEN2k users"  
 Sent: Sunday, November 2, 2014 10:56 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on 
what parameters ?
   
Your messages are too large for the mailing list. Why are you sending 
all default inputs ? And  switch-off "html" in your mailing system, 
send plain text.


It is NOT necessarily a problem, if the calculations do not converge in 
40 cycles.  Just add another  run_lapw -NI

struct file:  What do you want to simulate ??  Some core-hole 
calculation for which system ?? You made a 3x3x3 supercell, still 
representing "bulk". What means "sheet" ??  Did you look how this 
structure looks like ? It does not make sense if a cell is much larger 
in one dimension than in the others (unless you simulate a surface with 
vaccum) and as you can see, there's no vacuum.

And how did you get these RMTs ?  The wien2k-setup does not give such 
radii

Yes, you noticed correctly that the E(TOP) was not found for O-2s and 
E-s was set to -1.46. (this is because of your small O-spheres).
However, you have to check where the O-2s eigenvalues are (either form 
scf1 or from scf2) and only then know if this is a problem:

          Q-s-low E-s-low  Q-p-low E-p-low  Q-d-low E-d-low  Q-f-low 
E-f-low
:EPL042:  1.2252 -1.3890    0.0004 -1.3907    0.0001 -1.3905    0. 
10.
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi 
E-f-hi
:EPH042:  0.0422 -0.3678    2.7020 -0.3145    0.0041 -0.4616    0.0005 
-0.4702

Apparently, they are around -1.389 Ry and your E-parameter of -1.46 is ok.

> ---
> Now, this problem has occurred for *ZnO sheet*. At first, I applied
> above change in the case.in1c for ZnO sheet. It results:
> Up to 40 cycles, scf is not converged.
> I have found that this problem refers to the E(TOP) of O atoms, now.
> Because, in the case.scf1, E(TOP) for O atoms cannot be found:
> Grep E0_00* *scf:
>            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
> :e__0022: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0022: E( 0)=  -1.4600  E(BOTTOM)=  -3.399 E(TOP)= *-200.000*  1
> -1  270
> APW+lo
> :E0_0022: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0022: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2
> :e__0023: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0023: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= -*200.000*  1
> -1  276
> APW+lo
> :E0_0023: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0023: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 3
> :e__0024: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0024: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= *-200.000*  1
> -1  278
> APW+lo
> :E0_0024: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0024: E( 1)=  -0.3284
> APW+lo
> --
> and case.scf2 shows:
> 
> :FER  : F E R M I - ENERGY(TETRAH.M.)= *-0.1445746687*
> --
> My question is:
>
> According to case.scf1, what parameter energy is suitable for O atoms?
> and it is selected based on what parameters? (I WANT TO LEARN IT FOR
> HEREAFTER, IN ORDER TO USE WHEN IT IS NEEDED)
> For a convenience, I have attached case.scf1, case.scf2, case.struct,
> case.in1c, case.inc and case.inm.
>
> I need your help, please.
> Thank you so so much
> The best
> Hajar
>

-- 

                                      P.Blaha
--
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/staff/tc_group_e.php


--
__

Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

[Peter Blaha]

Your messages are too large for the mailing list. Why are you sending 
all default inputs ? And   switch-off "html" in your mailing system, 
send plain text.



It is NOT necessarily a problem, if the calculations do not converge in 
40 cycles.  Just add another   run_lapw -NI


struct file:   What do you want to simulate ??  Some core-hole 
calculation for which system ?? You made a 3x3x3 supercell, still 
representing "bulk". What means "sheet" ??  Did you look how this 
structure looks like ? It does not make sense if a cell is much larger 
in one dimension than in the others (unless you simulate a surface with 
vaccum) and as you can see, there's no vacuum.


And how did you get these RMTs ?  The wien2k-setup does not give such 
radii


Yes, you noticed correctly that the E(TOP) was not found for O-2s and 
E-s was set to -1.46. (this is because of your small O-spheres).
However, you have to check where the O-2s eigenvalues are (either form 
scf1 or from scf2) and only then know if this is a problem:


 Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low 
E-f-low
:EPL042:  1.2252 -1.38900.0004 -1.39070.0001 -1.39050. 
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi 
E-f-hi
:EPH042:  0.0422 -0.36782.7020 -0.31450.0041 -0.46160.0005 
-0.4702


Apparently, they are around -1.389 Ry and your E-parameter of -1.46 is ok.


---
Now, this problem has occurred for *ZnO sheet*. At first, I applied
above change in the case.in1c for ZnO sheet. It results:
Up to 40 cycles, scf is not converged.
I have found that this problem refers to the E(TOP) of O atoms, now.
Because, in the case.scf1, E(TOP) for O atoms cannot be found:
Grep E0_00* *scf:
   ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
:e__0022: OVERALL ENERGY PARAMETER IS   -0.3284
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0022: E( 0)=   -1.4600   E(BOTTOM)=   -3.399 E(TOP)= *-200.000*  1
-1   270
APW+lo
:E0_0022: E( 0)=   -0.3284
LOCAL ORBITAL
:E1_0022: E( 1)=   -0.3284
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2
:e__0023: OVERALL ENERGY PARAMETER IS   -0.3284
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0023: E( 0)=   -1.4600   E(BOTTOM)=   -3.580 E(TOP)= -*200.000*  1
-1   276
APW+lo
:E0_0023: E( 0)=   -0.3284
LOCAL ORBITAL
:E1_0023: E( 1)=   -0.3284
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 3
:e__0024: OVERALL ENERGY PARAMETER IS   -0.3284
OVERALL BASIS SET ON ATOM IS LAPW
:E0_0024: E( 0)=   -1.4600   E(BOTTOM)=   -3.580 E(TOP)= *-200.000*  1
-1   278
APW+lo
:E0_0024: E( 0)=   -0.3284
LOCAL ORBITAL
:E1_0024: E( 1)=   -0.3284
APW+lo
--
and case.scf2 shows:

:FER  : F E R M I - ENERGY(TETRAH.M.)= *-0.1445746687*
--
My question is:

According to case.scf1, what parameter energy is suitable for O atoms?
and it is selected based on what parameters? (I WANT TO LEARN IT FOR
HEREAFTER, IN ORDER TO USE WHEN IT IS NEEDED)
For a convenience, I have attached case.scf1, case.scf2, case.struct,
case.in1c, case.inc and case.inm.

I need your help, please.
Thank you so so much
The best
Hajar



--

  P.Blaha
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] energy cutoff between core and valence electrons (ecut)

[Michael Sluydts]

Hello Saurabh,

Nothing is affected. Ecut is only used as a threshold, so as long as you 
don't cross any new level (at -7 or -26 in this case). You will notice 
no difference.


Kind regards,

Michael Sluydts

saurabh samant schreef op 6/05/2014 22:28:

Dear WIEN2k users,
Plz refer to pg33 of DFT and family of lapw methods, 2nd ed. by
S.cottenier. For Ag atom ecut was modified to -7.5 Ry to treat the 4s
states as valence electrons. Is the calculation or any of the
properties is affected if we change the ecut to -8 or -9 or any value
between 3D and 4S orbitals (-7 to -26 Ry).
Thanking you,
yours sincerely,
Saurabh Samant
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[Wien] energy cutoff between core and valence electrons (ecut)

[saurabh samant]

Dear WIEN2k users,
Plz refer to pg33 of DFT and family of lapw methods, 2nd ed. by
S.cottenier. For Ag atom ecut was modified to -7.5 Ry to treat the 4s
states as valence electrons. Is the calculation or any of the
properties is affected if we change the ecut to -8 or -9 or any value
between 3D and 4S orbitals (-7 to -26 Ry).
Thanking you,
yours sincerely,
Saurabh Samant
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Re: [Wien] Energy is converge but charge is not good converge，why？

[Stefaan Cottenier]

I have calculated the Ni slab, when the energy was converge, I found
that the charge is not good converge. I do not know why this case is
happened and if or not this case  is correct. Please give me much
suggestion or other understanding. Thanks in advance.


Energy tends to converge faster than charge distance, hence what you 
observe is normal.


If your property of interest is one that converges slowly too (forces, 
for instance), that property might not yet be converged when you stop 
the calculation at energy convergence.


Looking at energy convergence only has the danger as well that you might 
stop at a 'plateau', i.e. the calculation looks converged for a while, 
but would still qualitatively change if you converge further.


As a general rule, it is safest to go for a fair charge distance 
convergence (search older posts by Laurence Marks to have specific 
values for -cc in combination with -ec and -fc).


Stefaan

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[Wien] Energy is converge but charge is not good converge，why？

[Tuo Cai]

Dear everyone，


I have calculated the Ni slab, when the energy was converge, I found that the 
charge is not good converge. I do not know why this case is happened and if or 
not this case  is correct. Please give me much suggestion or other 
understanding. Thanks in advance.


Best regards,


Tuo Cai



--

▲▲▲
Tuo Cai （Ph.D. candidate 2011）
Materials Fatigue and Fracture Division,
Shenyang National Laboratory for Materials Science,
Institute of Metal Research, Chinese Academy of Sciences,
72 Wenhua Road, Shenyang, 110016, P. R. China
Tel: +86-24-83978023
Email: tcai...@imr.ac.cn; tuo...@gmail.com
▲▲▲


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Re: [Wien] energy-mesh in wien2k

[Stefaan Cottenier]

I am reproducing one Dos calculation.
Authors are telling me to incraese the energy-mesh. How can I increase
energy-mesh in wien2k? What does it mean?


This probably refers to the energy interval (hereunder DE=0.002) 
specified in the the 2nd line of case.int :


 -0.50 0.002 1.500 0.003  # EMIN, DE, EMAX, Gauss-broadening(>de)

It gives the distance between two energies at which the DOS is calculated.

Stefaan


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[Wien] energy-mesh in wien2k

[wasim raja Mondal]

Dear Gavin
 Thanks for your help. I am reproducing one Dos calculation. Authors
are telling me to incraese the energy-mesh. How can I increase energy-mesh
in wien2k? What does it mean?

Regards
wasim
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[Wien] energy in SCF NOT CONVERGED

[yu li]

Hi, Everybody,
When I did the calculation using wien2k, it is stoped. The part of dayfile is 
as follow.**? ? cycle 40  (2013??01??17???18:40:49 CST)   (1/60 
to go)
> ? lapw0   (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w>
 ? lapw1 ?-c ?  (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 0pf+0w> 
? lapw2 -c ? ?   (19:13:25) ?WARNING: EF not accurate, new 
emin,emax,NE-min,NE-max -0.105967616098109 ? ???-0.105967609048475 ? ? ? 
?139.499982741682 ? ? ? ?139.500047022659 ? ??42.6u 3.2s 0:46.05 99.6% 0+0k 
0+95960io 0pf+0w> ? lcore(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 
0+2528io 0pf+0w> ? mixer
(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w:ENERGY 
convergence: ?0 0.001 .023463745000:CHARGE convergence: ?0 0. 
.9871936ec cc and fc_conv 0 1 1
> ? energy in SCF NOT CONVERGED
> ? stop***
Can you tell me what is wrong?
Thank you in advance!
-- next part --
An HTML attachment was scrubbed...
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[Wien] energy in SCF NOT CONVERGED

[Peter Blaha]

It seems your calculation is not converging.
 >> :CHARGE convergence:  0 0. .9871936

But check it:   grep :DIS case.scf

The next hint comes from:
 >> >   lapw2 -c (19:13:25)  WARNING: EF not accurate, new
 >> emin,emax,NE-min,NE-max -0.105967616098109

Did it occur more often ?

If yes, you have to change something with your k-points of FERMI method.

Either use more k-points (we don't know how many you used and whether 
your system is big/small; metallic/insulator, )
or a broadening method (TEMPS  0.006) in case.in2

On 01/18/2013 06:53 AM, Gavin Abo wrote:
> It appears that your calculation reached the default maximum number of
> iterations (40), so it stopped.   If the calculation is not divergent,
> you can run more scf iterations until the convergence criteria is met:
>
> run_lapw -NI -i 80
>
> Options to continue and/or change the max. number of iterations
>   "-NI" continues the calculation
> "-i 80" changes the maximum number of iterations to 80
>
> On 1/17/2013 6:20 PM, yu li wrote:
>> Hi, Everybody,
>>
>> When I did the calculation using wien2k, it is stoped. The part of
>> dayfile is as follow.
>> **
>> cycle 40 (2013??01??17???18:40:49 CST) (1/60 to go)
>>
>> >   lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w
>> >   lapw1  -c (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io
>> 0pf+0w
>> >   lapw2 -c (19:13:25)  WARNING: EF not accurate, new
>> emin,emax,NE-min,NE-max -0.105967616098109
>>  -0.105967609048475139.499982741682  139.500047022659
>> 42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w
>> >   lcore(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w
>> >   mixer(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w
>> :ENERGY convergence:  0 0.001 .023463745000
>> :CHARGE convergence:  0 0. .9871936
>> ec cc and fc_conv 0 1 1
>>
>> >   energy in SCF NOT CONVERGED
>>
>> >   stop
>> ***
>>
>> Can you tell me what is wrong?
>>
>> Thank you in advance!
>>
>>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/
--

[Wien] energy in SCF NOT CONVERGED

[Gavin Abo]

It appears that your calculation reached the default maximum number of 
iterations (40), so it stopped.   If the calculation is not divergent, 
you can run more scf iterations until the convergence criteria is met:

run_lapw -NI -i 80

Options to continue and/or change the max. number of iterations
  "-NI" continues the calculation
"-i 80" changes the maximum number of iterations to 80

On 1/17/2013 6:20 PM, yu li wrote:
> Hi, Everybody,
>
> When I did the calculation using wien2k, it is stoped. The part of 
> dayfile is as follow.
> **
> cycle 40 (2013??01??17???18:40:49 CST) (1/60 to go)
>
> >   lapw0 (18:40:49) 71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io 0pf+0w
> >   lapw1  -c (18:42:02) 1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io 
> 0pf+0w
> >   lapw2 -c (19:13:25)  WARNING: EF not accurate, new 
> emin,emax,NE-min,NE-max -0.105967616098109
>  -0.105967609048475139.499982741682  139.500047022659
> 42.6u 3.2s 0:46.05 99.6% 0+0k 0+95960io 0pf+0w
> >   lcore(19:14:11) 0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w
> >   mixer(19:14:11) 1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io 0pf+0w
> :ENERGY convergence:  0 0.001 .023463745000
> :CHARGE convergence:  0 0. .9871936
> ec cc and fc_conv 0 1 1
>
> >   energy in SCF NOT CONVERGED
>
> >   stop
> ***
>
> Can you tell me what is wrong?
>
> Thank you in advance!
>
>

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[Wien] energy in SCF NOT CONVERGED!

[Hong Jiang]

Hi there,
If your system is metallic, you could try to use a finite electronic 
temperature to accelerate the SCF convergence.  For that you can modify 
the third line of case.in2, and set efmod to TEMP and set eval to, say, 
0.002.
I hope it helps.

   Hong


? 2012-11-01 5:10, Jose Alfredo Camargo Martinez ??:
> Greetings.
>
> I'm currently studying a 56 atoms supercell.
>
> In different runs I'm getting the same problem, there is no 
> convergency at 110 cycles. The value
> ETEST oscilates between 0.03-5.0 Ry.
>
> I have already looked up for a possible solution to this problem in 
> the Mailing-list and followed the
> suggestions (changes in case.inm ) but after several attempts, there 
> is NO CONVERGENCY at 110
> cycles.
>
> This is my last case.inm
> - - - - - -
> MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.10 mixing FACTOR for BROYD/PRATT scheme
> 1.00 1.00 PW and CLM-scaling factors
>  16 idum, HISTORY
> - - - - -
> - - - - -
> Other data:
> V_{xc}=LDA
> K_max=5.0
> L_max=10
> G_max=20
> K_point=3000(for testing)
> RMT_min=1.4 (O)
> RMT_max=2.4(Bi)
> - - - - -
>
> What is this problem due to? Do you have any suggestions?
>
> I appreciate your help.
> Jos? A. Camargo Mart?nez
> Estudiante Doctorado en Ciencias - F?sica
> DEPARTAMENTO DE F?SICA
> CINVESTAV - M?XICO D.F.
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- next part --
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[Wien] energy in SCF NOT CONVERGED!

[Laurence Marks]

In most cases poor convergence occurs because the problem has been
incorrectly setup. As has been said before, if you do not attach your
case.struct file and let us know which version you are using all that
anyone can do is make reasonable (or unreasonable) guesses. For
instance, for a 56 atom supercell 3000 kpts seems like too many. I
also do not know why you are using 16 history steps. While it might be
right, a RMT of 1.4 for O and 2.4 for Bi looks unusual.

Probably nobody can help with such limited information, although
someone might make a good guess.

On Wed, Oct 31, 2012 at 4:10 PM, Jose Alfredo Camargo Martinez
 wrote:
> Greetings.
>
> I'm currently studying a 56 atoms supercell.
>
> In different runs I'm getting the same problem, there is no convergency at
> 110 cycles. The value
> ETEST oscilates between 0.03-5.0 Ry.
>
> I have already looked up for a possible solution to this problem in the
> Mailing-list and followed the
> suggestions (changes in case.inm ) but after several attempts, there is NO
> CONVERGENCY at 110
> cycles.
>
> This is my last case.inm
> - - - - - -
> MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.10 mixing FACTOR for BROYD/PRATT scheme
> 1.00 1.00 PW and CLM-scaling factors
>  16 idum, HISTORY
> - - - - -
> - - - - -
> Other data:
> V_{xc}=LDA
> K_max=5.0
> L_max=10
> G_max=20
> K_point=3000(for testing)
> RMT_min=1.4 (O)
> RMT_max=2.4(Bi)
> - - - - -
>
> What is this problem due to? Do you have any suggestions?
>
> I appreciate your help.
>
> Jos? A. Camargo Mart?nez
> Estudiante Doctorado en Ciencias - F?sica
> DEPARTAMENTO DE F?SICA
> CINVESTAV - M?XICO D.F.



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi

[Wien] energy in SCF NOT CONVERGED!

[Jose Alfredo Camargo Martinez]

Greetings.

I'm currently studying a 56 atoms
supercell.

In different runs I'm getting the same
problem, there is no convergency at 110 cycles. The value
ETEST oscilates between 0.03-5.0 Ry.

I have already looked up for a possible
solution to this problem in the Mailing-list and followed the
suggestions (changes in case.inm ) but after several
attempts, there is NO CONVERGENCY at 110
cycles.

This is my last case.inm 

- - - - - - 
MSEC1   0.0   YES  (BROYD/PRATT, extra
charge (+1 for additional e), norm)
0.10mixing FACTOR for
BROYD/PRATT scheme
1.00  1.00  PW and CLM-scaling
factors
  16 idum, HISTORY
- - - - - 
- - - - -
Other data:
V_{xc}=LDA
K_max=5.0
L_max=10
G_max=20
K_point=3000(for testing)
RMT_min=1.4 (O)
RMT_max=2.4(Bi)
- - - - - 

What is this problem due to? Do you
have any suggestions?

I appreciate your help.
?
Jos? A. Camargo Mart?nez
Estudiante Doctorado en Ciencias - F?sica
DEPARTAMENTO DE F?SICA
CINVESTAV - M?XICO D.F.
-- next part --
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[Wien] energy in SCF NOT CONVERGED

[Stefaan Cottenier]

> I made a calculation but as you can see below, the energy in SCF has NOT
> CONVERGED. In addition, I have no error message.
> 
> How can I finished my calculations?

You reached the default maximum of 40 iterations. Just re-issue your 
run(sp)_lapw command with as extra switch -NI. This continues where you 
stopped, for another 40 iterations.

If you know in advance you might need more than 40 iterations, you can 
use the -i xxx switch, where xxx is the upper limit for the number of 
iteration.

Stefaan





> Successfully completed.
> 
> Resource usage summary:
> 
> CPU time   :   3481.45 sec.
> Max Memory :   665 MB
> Max Swap   :  1087 MB
> 
> Max Processes  :19
> 
> The output (if any) follows:
> 
> nodes for this job: compute-1-3.local compute-1-3.local compute-1-3.local
> compute-1-3.local
> number of processors: 4
> ec cc and fc_conv 0 1 1
> in cycle 2ETEST: 0   CTEST: 0
> ec cc and fc_conv 0 1 1
> in cycle 3ETEST: 0   CTEST: 0
> ec cc and fc_conv 0 1 1
> in cycle 4ETEST: .25388506   CTEST: .1499676
> ec cc and fc_conv 0 1 1
> in cycle 5ETEST: .39496378   CTEST: .1055615
> ec cc and fc_conv 0 1 1
> in cycle 6ETEST: .143167455000   CTEST: .0828324
> ec cc and fc_conv 0 1 1
> in cycle 7ETEST: .05454983   CTEST: .0312221
> ec cc and fc_conv 0 1 1
> in cycle 8ETEST: .02690595   CTEST: .0184549
> ec cc and fc_conv 0 1 1
> in cycle 9ETEST: .00652994   CTEST: .0146156
> ec cc and fc_conv 0 1 1
> in cycle 10ETEST: .02364153   CTEST: .0286171
> ec cc and fc_conv 0 1 1
> in cycle 11ETEST: .010566145000   CTEST: .0167690
> ec cc and fc_conv 0 1 1
> in cycle 12ETEST: .01661306   CTEST: .0117056
> ec cc and fc_conv 0 1 1
> in cycle 13ETEST: .011214125000   CTEST: .0223832
> ec cc and fc_conv 0 1 1
> in cycle 14ETEST: .003114235000   CTEST: .0213684
> ec cc and fc_conv 0 1 1
> in cycle 15ETEST: .00032785   CTEST: .0102919
> ec cc and fc_conv 0 1 1
> in cycle 16ETEST: .01950155   CTEST: .0140471
> ec cc and fc_conv 0 1 1
> in cycle 17ETEST: .009867985000   CTEST: .0132639
> ec cc and fc_conv 0 1 1
> in cycle 18ETEST: .001557625000   CTEST: .0138250
> ec cc and fc_conv 0 1 1
> in cycle 19ETEST: .033134675000   CTEST: .0238835
> ec cc and fc_conv 0 1 1
> in cycle 20ETEST: .01702390   CTEST: .0236287
> ec cc and fc_conv 0 1 1
> in cycle 21ETEST: .002058835000   CTEST: .0196128
> ec cc and fc_conv 0 1 1
> in cycle 22ETEST: .00174146   CTEST: .0187915
> ec cc and fc_conv 0 1 1
> in cycle 23ETEST: .005193425000   CTEST: .0190957
> ec cc and fc_conv 0 1 1
> in cycle 24ETEST: .004046605000   CTEST: .0215706
> ec cc and fc_conv 0 1 1
> in cycle 25ETEST: .00314220   CTEST: .0202553
> ec cc and fc_conv 0 1 1
> in cycle 26ETEST: .002393885000   CTEST: .0149063
> ec cc and fc_conv 0 1 1
> in cycle 27ETEST: .00550269   CTEST: .0205521
> ec cc and fc_conv 0 1 1
> in cycle 28ETEST: .009232235000   CTEST: .0045446
> ec cc and fc_conv 0 1 1
> in cycle 29ETEST: .00366538   CTEST: .0157555
> ec cc and fc_conv 0 1 1
> in cycle 30ETEST: .000401285000   CTEST: .0033596
> ec cc and fc_conv 0 1 1
> in cycle 31ETEST: .002695305000   CTEST: .0175578
> ec cc and fc_conv 0 1 1
> in cycle 32ETEST: .00148664   CTEST: .0107719
> ec cc and fc_conv 0 1 1
> in cycle 33ETEST: .001053605000   CTEST: .0100770
> ec cc and fc_conv 0 1 1
> in cycle 34ETEST: .00294291   CTEST: .0052172
> ec cc and fc_conv 0 1 1
> in cycle 35ETEST: .001876495000   CTEST: .0059568
> ec cc and fc_conv 0 1 1
> in cycle 36ETEST: .00026118   CTEST: .0034169
> ec cc and fc_conv 0 1 1
> in cycle 37ETEST: .00189800   CTEST: .0052484
> ec cc and fc_conv 0 1 1
> in cycle 38ETEST: .00083281   CTEST: .0029053
> ec cc and fc_conv 0 1 1
> in cycle 39ETEST: .00021762   CTEST: .0035803
> ec cc and fc_conv 0 1 1
> in cycle 40ETEST: .00059064   CTEST: .895
> ec cc and fc_conv 0 1 1
> 
>> ;   energy in SCF NOT CONVERGED
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be

[Wien] energy in SCF NOT CONVERGED

[celhin]

Dear Wien users,

I made a calculation but as you can see below, the energy in SCF has NOT
CONVERGED. In addition, I have no error message.

How can I finished my calculations?

Best regards,
C?line Hin.




Successfully completed.

Resource usage summary:

CPU time   :   3481.45 sec.
Max Memory :   665 MB
Max Swap   :  1087 MB

Max Processes  :19

The output (if any) follows:

nodes for this job: compute-1-3.local compute-1-3.local compute-1-3.local
compute-1-3.local
number of processors: 4
ec cc and fc_conv 0 1 1
in cycle 2ETEST: 0   CTEST: 0
ec cc and fc_conv 0 1 1
in cycle 3ETEST: 0   CTEST: 0
ec cc and fc_conv 0 1 1
in cycle 4ETEST: .25388506   CTEST: .1499676
ec cc and fc_conv 0 1 1
in cycle 5ETEST: .39496378   CTEST: .1055615
ec cc and fc_conv 0 1 1
in cycle 6ETEST: .143167455000   CTEST: .0828324
ec cc and fc_conv 0 1 1
in cycle 7ETEST: .05454983   CTEST: .0312221
ec cc and fc_conv 0 1 1
in cycle 8ETEST: .02690595   CTEST: .0184549
ec cc and fc_conv 0 1 1
in cycle 9ETEST: .00652994   CTEST: .0146156
ec cc and fc_conv 0 1 1
in cycle 10ETEST: .02364153   CTEST: .0286171
ec cc and fc_conv 0 1 1
in cycle 11ETEST: .010566145000   CTEST: .0167690
ec cc and fc_conv 0 1 1
in cycle 12ETEST: .01661306   CTEST: .0117056
ec cc and fc_conv 0 1 1
in cycle 13ETEST: .011214125000   CTEST: .0223832
ec cc and fc_conv 0 1 1
in cycle 14ETEST: .003114235000   CTEST: .0213684
ec cc and fc_conv 0 1 1
in cycle 15ETEST: .00032785   CTEST: .0102919
ec cc and fc_conv 0 1 1
in cycle 16ETEST: .01950155   CTEST: .0140471
ec cc and fc_conv 0 1 1
in cycle 17ETEST: .009867985000   CTEST: .0132639
ec cc and fc_conv 0 1 1
in cycle 18ETEST: .001557625000   CTEST: .0138250
ec cc and fc_conv 0 1 1
in cycle 19ETEST: .033134675000   CTEST: .0238835
ec cc and fc_conv 0 1 1
in cycle 20ETEST: .01702390   CTEST: .0236287
ec cc and fc_conv 0 1 1
in cycle 21ETEST: .002058835000   CTEST: .0196128
ec cc and fc_conv 0 1 1
in cycle 22ETEST: .00174146   CTEST: .0187915
ec cc and fc_conv 0 1 1
in cycle 23ETEST: .005193425000   CTEST: .0190957
ec cc and fc_conv 0 1 1
in cycle 24ETEST: .004046605000   CTEST: .0215706
ec cc and fc_conv 0 1 1
in cycle 25ETEST: .00314220   CTEST: .0202553
ec cc and fc_conv 0 1 1
in cycle 26ETEST: .002393885000   CTEST: .0149063
ec cc and fc_conv 0 1 1
in cycle 27ETEST: .00550269   CTEST: .0205521
ec cc and fc_conv 0 1 1
in cycle 28ETEST: .009232235000   CTEST: .0045446
ec cc and fc_conv 0 1 1
in cycle 29ETEST: .00366538   CTEST: .0157555
ec cc and fc_conv 0 1 1
in cycle 30ETEST: .000401285000   CTEST: .0033596
ec cc and fc_conv 0 1 1
in cycle 31ETEST: .002695305000   CTEST: .0175578
ec cc and fc_conv 0 1 1
in cycle 32ETEST: .00148664   CTEST: .0107719
ec cc and fc_conv 0 1 1
in cycle 33ETEST: .001053605000   CTEST: .0100770
ec cc and fc_conv 0 1 1
in cycle 34ETEST: .00294291   CTEST: .0052172
ec cc and fc_conv 0 1 1
in cycle 35ETEST: .001876495000   CTEST: .0059568
ec cc and fc_conv 0 1 1
in cycle 36ETEST: .00026118   CTEST: .0034169
ec cc and fc_conv 0 1 1
in cycle 37ETEST: .00189800   CTEST: .0052484
ec cc and fc_conv 0 1 1
in cycle 38ETEST: .00083281   CTEST: .0029053
ec cc and fc_conv 0 1 1
in cycle 39ETEST: .00021762   CTEST: .0035803
ec cc and fc_conv 0 1 1
in cycle 40ETEST: .00059064   CTEST: .895
ec cc and fc_conv 0 1 1

>;   energy in SCF NOT CONVERGED

[Wien] energy bands plot

[Ramkumar Thapa]

Hellow everybody,
Can any one tell me where do one find the data for plotting the energy bands
along various symmtery directions.
I want to use other package for plotting the band diagrams.
Thanks
R.K.Thapa
India
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[Wien] energy bands plot

[Hajari Nejatii]

It is in case.spaghetti_ene .

--- On Wed, 6/16/10, Ramkumar Thapa  wrote:


From: Ramkumar Thapa 
Subject: [Wien] energy bands plot
To: wien at zeus.theochem.tuwien.ac.at
Date: Wednesday, June 16, 2010, 5:17 PM


Hellow everybody,
Can any one tell me where do one find the data for plotting the energy bands 
along various symmtery directions.
I want to use other package for plotting the band diagrams.
Thanks
R.K.Thapa
India
-Inline Attachment Follows-


___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



  
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[Wien] energy per unit cell

[shamik chakrabarti]

Dear Stefaan Sir,

Thank you for your response. Yes I have also
forgotten that I have done volume optimization of bcc Fe and fcc Ni some
days earlierand the optimized volume actually corresponding to 1/2 of
bcc volume and 1/4 of fcc volume for the respective cases and hence energy
also corresponding to those reduced volumes. Sir thank you very much for
clearing my doubt.

with regards,

Shamik Chakrabarti

On Mon, May 3, 2010 at 7:28 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> The total energy is always for as many atoms as there are positions lines
> in case.struct (and for the volume that is given under :VOL in case.scf, you
> will see this is 1/2 of the bcc cube). Hence, for your case the total energy
> is for 1 Li atom.
>
> Stefaan
>
>
> shamik chakrabarti wrote:
>
>> Dear Wien2k users,
>>
>>I have a question regarding the total
>> energy per unit cell. I have calculated the total energy of bcc Li and it
>> comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but
>> *in struct file there is only one atom* is shown after the input and the
>> atom is at (0,0,0). Another atom is generated by the bcc symmetry.
>>
>> In case of 20 atoms/unit cell calculation we have seen the struct file
>> contain 20 atoms (4 in equivalent atom). We conclude that the the total
>> energy is for all the 20 atoms shown in the struct file.
>>
>> In bcc Li as there is only one atom can be seen in the struct file...my
>> question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li
>> atom?.Any response will be appreciated. Thanks in advance.
>>
>> With regards,
>>
>> --
>> Shamik Chakrabarti
>> Research Scholar
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
>> 
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM)
> Ghent University
> Technologiepark 903 (2nd floor)
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.Ugent.be
> email: Stefaan . Cottenier /at/ UGent . be
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] energy per unit cell

[shamik chakrabarti]

Dear Wien2k users,

I have a question regarding the total
energy per unit cell. I have calculated the total energy of bcc Li and it
comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but
*in struct file there is only one atom* is shown after the input and the
atom is at (0,0,0). Another atom is generated by the bcc symmetry.

In case of 20 atoms/unit cell calculation we have seen the struct file
contain 20 atoms (4 in equivalent atom). We conclude that the the total
energy is for all the 20 atoms shown in the struct file.

In bcc Li as there is only one atom can be seen in the struct file...my
question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li
atom?.Any response will be appreciated. Thanks in advance.

With regards,

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-- next part --
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[Wien] energy per unit cell

[Stefaan Cottenier]

The total energy is always for as many atoms as there are positions 
lines in case.struct (and for the volume that is given under :VOL in 
case.scf, you will see this is 1/2 of the bcc cube). Hence, for your 
case the total energy is for 1 Li atom.

Stefaan


shamik chakrabarti wrote:
> Dear Wien2k users,
> 
> I have a question regarding the 
> total energy per unit cell. I have calculated the total energy of bcc Li 
> and it comes out to be around 15 Ry. Now bcc Li contains two atoms / 
> unit cell but *in struct file there is only one atom* is shown after the 
> input and the atom is at (0,0,0). Another atom is generated by the bcc 
> symmetry.
> 
> In case of 20 atoms/unit cell calculation we have seen the struct file 
> contain 20 atoms (4 in equivalent atom). We conclude that the the total 
> energy is for all the 20 atoms shown in the struct file.
> 
> In bcc Li as there is only one atom can be seen in the struct file...my 
> question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li 
> atom?.Any response will be appreciated. Thanks in advance.
> 
> With regards,
> 
> -- 
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be

[Wien] Energy gap in PbTe

[ARIN CHURCH]

I have calculated the band structure of PbTe using spin-orbital coupling.
The gap is about 0.2 eV. Maybe you forgot -so when plotting the band.

2008/5/19, Dima Vingurt :
>
> Dear wien2k users,
> I am performing calculations of the energy gap in PbTe. Even with
> spin-orbit coupling this gap comes out of the order  0.7 eV instead of
> 0.2eV. Do somebody have any experience and can provide me with suggestions
> or  recommendations how to perform calculations to obtain correct result?
>
> Dima V.
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Energy gap in PbTe

[Dima Vingurt]

Dear wien2k users,
I am performing calculations of the energy gap in PbTe. Even with spin-orbit
coupling this gap comes out of the order  0.7 eV instead of 0.2eV. Do
somebody have any experience and can provide me with suggestions or
recommendations how to perform calculations to obtain correct result?

Dima V.
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[Wien] Energy-resolved atomic density from LSTART

[Peter Blaha]

This is a somewhat strange request, thus you have to do it the "hard" 
way. Run lstart first and find all states in the desired E-window.
Then put "P" in all corresponding lines.

Thomas Claesson schrieb:
> Dear Wien users and developers!
> 
> I would like to know if there is some way to extract the atomic density 
> from LSTART in an energy-resolved way? As far as I can see from the 
> documentation, LSTART only offers the possibility to select one (or 
> several) orbital state(s), like 3d or 4s, independent of the energy. 
> Instead, I would like to extract the atomic density from LSTART for a 
> certain energy range, say 0.2 ? 0.3 Ry, independent of the orbital 
> character. Is that possible to do? If so, how?
> 
> Thanks for your replies in advance!
> 
> Best regards, Thomas Claesson
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] Energy-resolved atomic density from LSTART

[Thomas Claesson]

Dear Wien users and developers!

I would like to know if there is some way to extract the atomic density 
from LSTART in an energy-resolved way? As far as I can see from the 
documentation, LSTART only offers the possibility to select one (or 
several) orbital state(s), like 3d or 4s, independent of the energy. 
Instead, I would like to extract the atomic density from LSTART for a 
certain energy range, say 0.2 ? 0.3 Ry, independent of the orbital 
character. Is that possible to do? If so, how?

Thanks for your replies in advance!

Best regards, Thomas Claesson