Re: [Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Prof Laurence,

I followed your advice and ran the simulations using PBEsol and then using SCAN 
afterwards.
The calculation of the thermal transition energy using PBE and PBEsol give 
close results (0.46 eV vs 0.38 eV respectively) but using SCAN I’m getting a 
very small result (0.09 eV).

This could be due to the fact that I’m not doing any kind of energy alignment, 
I’m just considering that:

E_charged = supercell with impurity + 1 electron
E_neutral = supercell with impurity
EF = Fermi energy for pure material 

Thermal transition energy = E_charged - E_neutral - EF


You suggested that I should create a reference energy by simulating the pure 
material of the impurity atom.
This I understand that is needed when I want to calculate the individual total 
energies (E_neutral or E_charged) but since I’m only interested in the 
difference, doesn’t the contribution from the reference material cancels itself 
since it needs to be used both in the neutral and in the charged supercells?


Best regards,
Marcelo


> On 23 Apr 2019, at 20:14, Laurence Marks  wrote:
> 
> You have a lot more work to do!
> 
> 1) mBJ is tuned to give good band gaps. However, it does not give
> valid total energies. Since you need good total energies you cannot
> use it.
> 
> 2) PBE is OK (with the other errors you will have), although SCAN is
> better. I would consider SCAN + PBEsol for the potential.
> 
> 3) The :WAR when you do a charged cell tells you where to look --
> (PRB51,4014; PRB73,35215). There may be other.
> 
> 4) If your defect changes the chemistry (e.g. substitutes N for Si as
> an example) then you need to create the reference energies in order to
> get everything to STP. For instance, if it was N for Si then you would
> need to calculate the energy of N2 and reference to that (as it is the
> chemical potential zero for N). You can do this via a single atom +
> tabulated atomisation energies or by calculating N2 with your
> functional.
> 5) If your defect involves a transition metal or f electron system, be
> aware that both PBE & SCAN may be very bad for the defect states. +U
> or -eece (or even hybrid, although I am not sure if one can do a
> charged, hybrid cell.)
> 
> After you have done all this you can start to correct for the energy
> transfering charge from a ficitious Fermi level somewhere to the
> defect after aligning the absolute energy offset.
> 
> On Tue, Apr 23, 2019 at 10:37 AM Marcelo Barbosa
>  wrote:
>> 
>> Dear Prof Laurence,
>> 
>> You say that Wien2k does not attempt to do any of the charged cell 
>> corrections that are in the literature, so besides the alignment of the 
>> electrostatic potential (or aligning the core states, as you suggested) are 
>> there other correction terms that must be taken into account?
>> 
>> I’m trying to simulate a p-type dopant, so I calculated a neutral supercell 
>> with the dopant (DOS shows an impurity band inside the band gap which is 
>> missing an electron to be full), calculated a charged supercell by adding an 
>> extra electron (DOS shows the impurity band is full) and calculated the same 
>> supercell for the pure bulk material.
>> To calculate the formation energy of the charged state, I tried to align the 
>> core states of an atom far from the dopant comparing the values from the 
>> charged supercell and from the bulk material, but I observed that variations 
>> in the same order of magnitude are are also present in the core states of 
>> the same atom in the neutral supercell (comparing to bulk). Since the core 
>> states in the neutral supercell should be identical to the bulk, does this 
>> mean that the variations I see in the charged supercell might be numerical 
>> variations?
>> 
>> Also, I did the structural optimizations using the PBE functional but after 
>> that I used the modified Becke-Johnson potential (mBJ) to get a better band 
>> gap and DOS.
>> Calculating the formation energy of the charged state using the PBE 
>> functional gives me a positive formation energy but it gives me a negative 
>> formation energy when using the mBJ.
>> Since I depend not only on the total energy of each supercell to do the 
>> calculation but also on the value of the Fermi energy of the bulk material, 
>> are any of these values not correctly estimated using the mBJ and therefore 
>> I should use the values obtained using the PBE?
>> 
>> Finally, regarding the PRL paper by Pantelides, if I understood correctly, 
>> their method depends for instance on removing electrons from lower bands and 
>> adding them to higher bands. However, such a procedure is not possible in a 
>> Wien2k calculation, or is it?
>> 
>> 
>&

Re: [Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Prof Laurence,

You say that Wien2k does not attempt to do any of the charged cell corrections 
that are in the literature, so besides the alignment of the electrostatic 
potential (or aligning the core states, as you suggested) are there other 
correction terms that must be taken into account?

I’m trying to simulate a p-type dopant, so I calculated a neutral supercell 
with the dopant (DOS shows an impurity band inside the band gap which is 
missing an electron to be full), calculated a charged supercell by adding an 
extra electron (DOS shows the impurity band is full) and calculated the same 
supercell for the pure bulk material.
To calculate the formation energy of the charged state, I tried to align the 
core states of an atom far from the dopant comparing the values from the 
charged supercell and from the bulk material, but I observed that variations in 
the same order of magnitude are are also present in the core states of the same 
atom in the neutral supercell (comparing to bulk). Since the core states in the 
neutral supercell should be identical to the bulk, does this mean that the 
variations I see in the charged supercell might be numerical variations?

Also, I did the structural optimizations using the PBE functional but after 
that I used the modified Becke-Johnson potential (mBJ) to get a better band gap 
and DOS.
Calculating the formation energy of the charged state using the PBE functional 
gives me a positive formation energy but it gives me a negative formation 
energy when using the mBJ.
Since I depend not only on the total energy of each supercell to do the 
calculation but also on the value of the Fermi energy of the bulk material, are 
any of these values not correctly estimated using the mBJ and therefore I 
should use the values obtained using the PBE?

Finally, regarding the PRL paper by Pantelides, if I understood correctly, 
their method depends for instance on removing electrons from lower bands and 
adding them to higher bands. However, such a procedure is not possible in a 
Wien2k calculation, or is it?


Best regards,
Marcelo


> On 12 Apr 2019, at 20:02, Laurence Marks  wrote:
> 
> What you are trying to do is generate an estimate of the energy dV*Q where dV 
> is the potential offset, and Q is your charge. The atoms by the charged 
> defect will not be close to the same as the bulk, you want one which is far 
> enough away that it is a viable reference state. You then compare this to 
> your reference material, which does not have to be a supercell and could be 
> just bulk. (Sometimes it is easier to ensure that k-points and other things 
> are identical by using a supercell without the defect.)
> 
> Be aware that Wien2k does not attempt to do any of the charged cell 
> corrections that are in the literature. For these you are on your own! In 
> principle you want to extrapolate with a series of cells of increasing size 
> in order to calculate the defect-defect coupling energy as a function of cell 
> size. And/or calculate the correction. I remember many years ago looking at 
> this with Peter, and I am not sure either of us was terrible convinced by the 
> corrections in the literature.
> 
> Also, be aware that the approach of charged cells assumes that there is no 
> interaction between, for instance, holes and the defect. I recently did a 
> (neutral) calculation of a Ni vacancy in NiO. What I expected to find was two 
> Ni3+, but instead I found a couple of delocalized hole on O sites near the 
> vacancy. (I still need to ponder whether I believe this.) A charged cell 
> calculation where one adds two electrons at the same time as one creates a Ni 
> vacancy will not include the electrostatic interaction between the (negative) 
> vacancy and the delocalized hole.
> 
> Also, there is a recent paper by Pantelides in PRL (with some later comments 
> by others) where he disagrees with the conventional approach. I do not know 
> who is right.
> 
> On Fri, Apr 12, 2019 at 12:34 PM Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Dear Prof Laurence,
> 
> First of all, thank you for stepping into the discussion and for clarifying 
> the difference between a pseudo-potential calculation and an all-electron 
> code in this situation.
> 
> Can I then use the core energies obtained using for example "grep :1S 
> case.scf”?
> 
> By the way, I have another question…
> This correction is only needed for a charged cell and, as far as I 
> understood, for the method performed in the case of pseudo-potential 
> calculations the alignment must be done between the charged supercell and a 
> supercell of the same size from the bulk material.
> However, for the procedure you described, the core energy difference should 
> be calculated between the charged supercell and the same supercell in the 
> non-ch

Re: [Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Prof Laurence,

First of all, thank you for stepping into the discussion and for clarifying the 
difference between a pseudo-potential calculation and an all-electron code in 
this situation.

Can I then use the core energies obtained using for example "grep :1S case.scf”?

By the way, I have another question…
This correction is only needed for a charged cell and, as far as I understood, 
for the method performed in the case of pseudo-potential calculations the 
alignment must be done between the charged supercell and a supercell of the 
same size from the bulk material.
However, for the procedure you described, the core energy difference should be 
calculated between the charged supercell and the same supercell in the 
non-charged state, correct?

Best regards,
Marcelo

> On 11 Apr 2019, at 19:19, Laurence Marks  wrote:
> 
> I think this conversation has gone in an incorrect direction. What you are 
> trying to do is align the relative energies/potential as there is an offset 
> due to subtraction of the mean inner potential (to avoid singularities) that 
> is different for charged and non-charged cells.
> 
> With a pseudo-potential calculation, the electrostatic potential is readily 
> available so people use it to align.
> 
> With an all-electron code the electrostatic potential can be generated, but 
> there are far easier methods to align! All you need to do is compare the core 
> energies of atoms well away from the defect. This gives you the relevant 
> energy axis shift.
> 
> Then you have to make whatever correction you trustwhich is not a trivial 
> issue.
> 
> On Thu, Apr 11, 2019 at 11:34 AM Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Thank you very much for your help!
> 
> Best regards,
> Marcelo
> 
>> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas > <mailto:alayab...@gmail.com>> wrote:
>> 
>> --> Since I need to calculate the electrostatic potential, is following 
>> method the correct approach? Is it also correct for spin polarized 
>> calculations?
>> For electrostatic potentials you should be using case.vcoul. I don't think 
>> that the magnetic order matters here since there is only one output for 
>> electrostatic potential (*.vcoul). 
>> 
>> --> Create the case.in5 file with the correct plane and number of points to 
>> be calculated
>> and set ny = 1!
>> 
>> --> Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 
>> from “case.clmval” to “case.vtotal”
>> for electrostatic potentials, it should be case.vcoul.  
>> 
>> --> Run lapw5 and get the values in case.rho
>> The results you should be looking for are in case.rho_onedim
>> 
>> On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa 
>> mailto:marcelo.b.barb...@gmail.com>> wrote:
>> Dear Alay,
>> 
>> Thank you very much for your help!
>> 
>> I am able to use your method to select the appropriate plane and the number 
>> of points in that plane to be calculated using lapw5.
>> I just not entirely sure that I correctly understood the rest of the 
>> procedure by reading the user’s guide.
>> 
>> Since I need to calculate the electrostatic potential, is following method 
>> the correct approach? Is it also correct for spin polarized calculations?
>> 
>> - Create the case.in5 file with the correct plane and number of points to be 
>> calculated
>> - Set “iuntits” to ATU in case.in5 to get the values in Ry
>> - Set “cnorm” to VAL in case.in5
>> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 
>> from “case.clmval” to “case.vtotal”
>> - Run lapw5 and get the values in case.rho
>> 
>> Best regards,
>> Marcelo
>> 
>> 
>>> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas >> <mailto:alayab...@gmail.com>> wrote:
>>> 
>>> Hello Marcelo,
>>> 
>>> You may do this by selecting an appropriate atom centered plane (with 
>>> reasonable width) and then setting npy = 1 in case.in5 before running 
>>> lapw5. See section 8.13.3 of the userguide for more details.
>>> 
>>> Best Regards,
>>> 
>>> Alay 
>>> 
>>> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa >> <mailto:marcelo.b.barb...@gmail.com>> wrote:
>>> Dear Sirs,
>>> 
>>> When comparing the formation energies of two charge states of an impurity 
>>> in a semiconductor as a function of the Fermi level, it is said that a 
>>> correction term must be added to align the electrostatic potential from the 
>>> supercell with the impurity (using 

Re: [Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Thank you very much for your help!

Best regards,
Marcelo

> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas  wrote:
> 
> --> Since I need to calculate the electrostatic potential, is following 
> method the correct approach? Is it also correct for spin polarized 
> calculations?
> For electrostatic potentials you should be using case.vcoul. I don't think 
> that the magnetic order matters here since there is only one output for 
> electrostatic potential (*.vcoul). 
> 
> --> Create the case.in5 file with the correct plane and number of points to 
> be calculated
> and set ny = 1!
> 
> --> Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 
> from “case.clmval” to “case.vtotal”
> for electrostatic potentials, it should be case.vcoul.  
> 
> --> Run lapw5 and get the values in case.rho
> The results you should be looking for are in case.rho_onedim
> 
> On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Dear Alay,
> 
> Thank you very much for your help!
> 
> I am able to use your method to select the appropriate plane and the number 
> of points in that plane to be calculated using lapw5.
> I just not entirely sure that I correctly understood the rest of the 
> procedure by reading the user’s guide.
> 
> Since I need to calculate the electrostatic potential, is following method 
> the correct approach? Is it also correct for spin polarized calculations?
> 
> - Create the case.in5 file with the correct plane and number of points to be 
> calculated
> - Set “iuntits” to ATU in case.in5 to get the values in Ry
> - Set “cnorm” to VAL in case.in5
> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 
> from “case.clmval” to “case.vtotal”
> - Run lapw5 and get the values in case.rho
> 
> Best regards,
> Marcelo
> 
> 
>> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas > <mailto:alayab...@gmail.com>> wrote:
>> 
>> Hello Marcelo,
>> 
>> You may do this by selecting an appropriate atom centered plane (with 
>> reasonable width) and then setting npy = 1 in case.in5 before running lapw5. 
>> See section 8.13.3 of the userguide for more details.
>> 
>> Best Regards,
>> 
>> Alay 
>> 
>> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa > <mailto:marcelo.b.barb...@gmail.com>> wrote:
>> Dear Sirs,
>> 
>> When comparing the formation energies of two charge states of an impurity in 
>> a semiconductor as a function of the Fermi level, it is said that a 
>> correction term must be added to align the electrostatic potential from the 
>> supercell with the impurity (using a position far from the impurity) and 
>> from a supercell of the pure bulk material with the same size (see e.g. DOI: 
>> 10.1063/1.1682673).
>> 
>> The electrostatic potential is calculated in LAPW0, but how can I find the 
>> value corresponding to a specific position in my supercell?
>> 
>> 
>> Best regards,
>> Marcelo
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Alay,

Thank you very much for your help!

I am able to use your method to select the appropriate plane and the number of 
points in that plane to be calculated using lapw5.
I just not entirely sure that I correctly understood the rest of the procedure 
by reading the user’s guide.

Since I need to calculate the electrostatic potential, is following method the 
correct approach? Is it also correct for spin polarized calculations?

- Create the case.in5 file with the correct plane and number of points to be 
calculated
- Set “iuntits” to ATU in case.in5 to get the values in Ry
- Set “cnorm” to VAL in case.in5
- Use “x lapw5 -d” to create the file lapw5.def and then change the unit 9 from 
“case.clmval” to “case.vtotal”
- Run lapw5 and get the values in case.rho

Best regards,
Marcelo


> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas  wrote:
> 
> Hello Marcelo,
> 
> You may do this by selecting an appropriate atom centered plane (with 
> reasonable width) and then setting npy = 1 in case.in5 before running lapw5. 
> See section 8.13.3 of the userguide for more details.
> 
> Best Regards,
> 
> Alay 
> 
> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Dear Sirs,
> 
> When comparing the formation energies of two charge states of an impurity in 
> a semiconductor as a function of the Fermi level, it is said that a 
> correction term must be added to align the electrostatic potential from the 
> supercell with the impurity (using a position far from the impurity) and from 
> a supercell of the pure bulk material with the same size (see e.g. DOI: 
> 10.1063/1.1682673).
> 
> The electrostatic potential is calculated in LAPW0, but how can I find the 
> value corresponding to a specific position in my supercell?
> 
> 
> Best regards,
> Marcelo
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] Formation energy of impurity charge states

[Marcelo Barbosa]

Dear Sirs,

When comparing the formation energies of two charge states of an impurity in a 
semiconductor as a function of the Fermi level, it is said that a correction 
term must be added to align the electrostatic potential from the supercell with 
the impurity (using a position far from the impurity) and from a supercell of 
the pure bulk material with the same size (see e.g. DOI: 10.1063/1.1682673).

The electrostatic potential is calculated in LAPW0, but how can I find the 
value corresponding to a specific position in my supercell?


Best regards,
Marcelo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Spin-polarized DOS for dopants in non-magnetic materials

[Marcelo Barbosa]

Dear all,

I’m calculating the DOS for dopants in semiconductors to get the corresponding 
impurity bands.
I’m dealing with non-magnetic materials and non-magnetic dopants, so I would 
assume that no spin-polarization was needed.
However, in some cases when substituting an atom for a dopant with different 
valence number, the DOS reveals an impurity band with different contributions 
from spin-up and spin-down due to the extra/missing electron. Also, the energy 
difference from the valence band maximum to the impurity band changes from a 
non spin-polarized calculation to a spin-polarized calculation.
My question then is: should I consider the spin-polarized results every time 
the spin-up and spin-down contributions are different? Or is there any good 
argument to choose the non spin-polarized calculation instead?

Regarding the impurity bands themselves, in the case of partially filled 
impurity bands, what is the correct energy value to report regarding the 
impurity band: the difference from the valence band maximum to the beginning of 
the entire impurity band or the difference from the valence band maximum to the 
minimum energy level of the unfilled region of the impurity band? 

Thank you for your help.

Best regards,
Marcelo
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Band structure calculations using WIENncm code

[Marcelo Barbosa]

Hi

I’m sorry, I misread the email and didn’t notice that you were asking for band 
structure calculations using WIENncm and not WIEN2k, my bad…
I’ve never used it, therefore only one of the experts can help you with that.

Cheers,
Marcelo

> On 30 Jan 2018, at 21:29, Majid Yazdani  wrote:
> 
> Dear Marcelo
> Thank you so much for your reply.
> I downloaded and watched the video you sent via link. This video explains
> the band structure calculations using WIEN2k code, not WIENncm. Are the
> band structure calculations in WIENncm the same as WIEN2k?
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Band structure calculations using WIENncm code

[Marcelo Barbosa]

See this video from one of the WIEN2k lectures given by Prof. Blaha

https://www.youtube.com/watch?v=_2O38qvabZo 


He follows step-by-step the example of TiC that is in the user’s guide, 
including the calculation of the band structure.

This helped me a lot!

Cheers,
Marcelo

> On 30 Jan 2018, at 13:26, Majid Yazdani  wrote:
> 
> 
> ​
> Dear all 
> I compiled the WIENncm ​code using the ifort11 successfully.
> I also performed the scf  and density of states calculations using this code. 
> Now I'm trying to do the band structure calcuations using WIENncm ​code. But, 
> I don't  know how to do it. 
> ​I studied the user guide of this code and searched the mailing list, but I 
> cannot find anything about the band structure calculations.  
> Could you  explain me the band structure plotting with WIENncm code, step by 
> step, please?
> 
> Best regards
> ​M. Yazdani-Kachoei​
> ​
> 
> -- 
> Majid Yazdani Kachoei,
> PhD scholar of Physics
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Prof. Blaha,

Thank you very much for the fix, now it seems to be working fine.

Best regards,
Marcelo

> On 24 Jan 2018, at 17:21, Peter Blaha  wrote:
> 
> Yes, you are right, mBJ works with charged cells.
> 
> Here is the proposed fix for charged cells and hybrid-DFT:
> 
> In  lapw0.F   search for:
> 
> if(supn.ne.0.d0) write(6,*) ' CHARGED CELL with ',supn
> 
> and replace this line by:
> 
>  if(supn.ne.0.d0) then
> if(GRR_SWITCH .eqv. .true.) then
> supn=0.d0
> write(6,*) 'CHARGED CELL switched off for a -grr calculation'
> else
> write(6,*) ' CHARGED CELL with ',supn
> endif
>  endif
> 
> Regards
> 
> On 01/24/2018 09:41 AM, Marcelo Barbosa wrote:
>> That’s great news, thank you very much!
>> However, you also mentioned mBJ but isn’t it possible to use mBJ for charged 
>> cells at the moment?
>> I previously used it to improve the density of states and band structure 
>> after doing structural relaxation with PBE for charged cells and the 
>> simulation runs without errors and the results seem to be good.
>> Should I be more careful about them (or, even worse, not trust them)?
>> Best regards,
>> Marcelo
>>  
>>> On 24 Jan 2018, at 16:35, Peter Blaha  wrote:
>>> 
>>> We are working on this and probably I can send a fix very soon.
>>> 
>>> The decomposition of E-tot into kinetic, coulomb and xc Energy (switch KXC) 
>>> will still not be possible, but we can enable charged cells for hybrids or 
>>> mBJ calculations.
>>> 
>>> Regards
>>> 
>>> On 01/24/2018 04:27 AM, Marcelo Barbosa wrote:
>>>> Dear Gavin,
>>>> Thank you very much for your answer.
>>>> Since hybrid functional calculations for charged cells is still not 
>>>> possible, do you think that a plausible approach to compare the EFG of 
>>>> different charged states using hybrid functionals could be done by 
>>>> calculating the variation in each EFG orbital component from PBE to hybrid 
>>>> and then consider that a similar variation in each component could be 
>>>> expected for the charged state, therefore enabling an estimation of the 
>>>> EFG for the charged state?
>>>> Best regards,
>>>> Marcelo
>>>>> On 12 Jan 2018, at 10:23, Gavin Abo >>>> <mailto:gs...@crimson.ua.edu>> wrote:
>>>>> 
>>>>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting 
>>>>> either KXC or screened exchange-correlation energy and no 
>>>>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in 
>>>>> case.in0_grr.
>>>>> 
>>>>> The message "Charged cell and SWITCH3 not possible", and "Charged cells 
>>>>> AND E-tot decomposition not possible" message that you likely also have 
>>>>> in case.output0_grr, seems to be the same as the post at the link you 
>>>>> provided.  So yes, it seems that hybrid functional calculations for 
>>>>> charged cells is still not possible.
>>>>> 
>>>>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>>>>> Dear Sirs,
>>>>>> 
>>>>>> I’m trying to calculate a charged cell using hybrid functionals but the 
>>>>>> following error shows up:
>>>>>> 
>>>>>> "Charged cell and SWITCH3 not possible”
>>>>>> 
>>>>>> Looking at the mailing list archive, I only found this link from 2013 
>>>>>> about this subject 
>>>>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html)
>>>>>>  but I’m not sure if the problem is related since I don’t know what 
>>>>>> SWITCH3 corresponds to.
>>>>>> Is it still not possible to use hybrid functionals for charged cells?
>>>>>> 
>>>>>> Thank you for your help.
>>>>>> 
>>>>>> Best regards,
>>>>>> Marcelo
>>>>> ___
>>>>> Wien mailing list
>>>>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> SEARCH the MAILING-LIST at:  
>>>>> http://www.mail-archive.com/wien@zeus.theochem

Re: [Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

That’s great news, thank you very much!

However, you also mentioned mBJ but isn’t it possible to use mBJ for charged 
cells at the moment?
I previously used it to improve the density of states and band structure after 
doing structural relaxation with PBE for charged cells and the simulation runs 
without errors and the results seem to be good.
Should I be more careful about them (or, even worse, not trust them)?

Best regards,
Marcelo
 
> On 24 Jan 2018, at 16:35, Peter Blaha  wrote:
> 
> We are working on this and probably I can send a fix very soon.
> 
> The decomposition of E-tot into kinetic, coulomb and xc Energy (switch KXC) 
> will still not be possible, but we can enable charged cells for hybrids or 
> mBJ calculations.
> 
> Regards
> 
> On 01/24/2018 04:27 AM, Marcelo Barbosa wrote:
>> Dear Gavin,
>> Thank you very much for your answer.
>> Since hybrid functional calculations for charged cells is still not 
>> possible, do you think that a plausible approach to compare the EFG of 
>> different charged states using hybrid functionals could be done by 
>> calculating the variation in each EFG orbital component from PBE to hybrid 
>> and then consider that a similar variation in each component could be 
>> expected for the charged state, therefore enabling an estimation of the EFG 
>> for the charged state?
>> Best regards,
>> Marcelo
>>> On 12 Jan 2018, at 10:23, Gavin Abo >> <mailto:gs...@crimson.ua.edu>> wrote:
>>> 
>>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting 
>>> either KXC or screened exchange-correlation energy and no 
>>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in 
>>> case.in0_grr.
>>> 
>>> The message "Charged cell and SWITCH3 not possible", and "Charged cells AND 
>>> E-tot decomposition not possible" message that you likely also have in 
>>> case.output0_grr, seems to be the same as the post at the link you 
>>> provided.  So yes, it seems that hybrid functional calculations for charged 
>>> cells is still not possible.
>>> 
>>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>>> Dear Sirs,
>>>> 
>>>> I’m trying to calculate a charged cell using hybrid functionals but the 
>>>> following error shows up:
>>>> 
>>>> "Charged cell and SWITCH3 not possible”
>>>> 
>>>> Looking at the mailing list archive, I only found this link from 2013 
>>>> about this subject 
>>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html)
>>>>  but I’m not sure if the problem is related since I don’t know what 
>>>> SWITCH3 corresponds to.
>>>> Is it still not possible to use hybrid functionals for charged cells?
>>>> 
>>>> Thank you for your help.
>>>> 
>>>> Best regards,
>>>> Marcelo
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> -- 
> 
>  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
> --
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Xavier,

Thank you very much for your advice.

This seems to be a nice workaround, despite of the fact of probably needing the 
use of bigger supercells in order to separate the two probes by enough space, 
which will make the hybrid calculation even more time consuming.
However, since it is the only solution by now, I will give it a try.

Best regards,
Marcelo

> On 24 Jan 2018, at 14:23, Xavier Rocquefelte 
>  wrote:
> 
> Dear Marcelo
> 
> Another option would be to do a chemical substitution of one element far from 
> the probed atom, for which you want to estimate EFG, in such a way to 
> compensate the charge. 
> This will allow you to use hybrid. Indeed, EFG is a local probe and thus 
> using a supercell with a reasonnable separation between the probe and the 
> compensation charge element (10 angström) you will have relevant results. 
> Cheers
> 
> Xavier
> 
> Le 24/01/2018 à 04:27, Marcelo Barbosa a écrit :
>> Dear Gavin,
>> 
>> Thank you very much for your answer.
>> 
>> Since hybrid functional calculations for charged cells is still not 
>> possible, do you think that a plausible approach to compare the EFG of 
>> different charged states using hybrid functionals could be done by 
>> calculating the variation in each EFG orbital component from PBE to hybrid 
>> and then consider that a similar variation in each component could be 
>> expected for the charged state, therefore enabling an estimation of the EFG 
>> for the charged state?
>> 
>> Best regards,
>> Marcelo
>> 
>>> On 12 Jan 2018, at 10:23, Gavin Abo >> <mailto:gs...@crimson.ua.edu>> wrote:
>>> 
>>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting 
>>> either KXC or screened exchange-correlation energy and no 
>>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in 
>>> case.in0_grr.
>>> The message "Charged cell and SWITCH3 not possible", and "Charged cells AND 
>>> E-tot decomposition not possible" message that you likely also have in 
>>> case.output0_grr, seems to be the same as the post at the link you 
>>> provided.  So yes, it seems that hybrid functional calculations for charged 
>>> cells is still not possible.
>>> 
>>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>>> Dear Sirs,
>>>> 
>>>> I’m trying to calculate a charged cell using hybrid functionals but the 
>>>> following error shows up:
>>>> 
>>>> "Charged cell and SWITCH3 not possible”
>>>> 
>>>> Looking at the mailing list archive, I only found this link from 2013 
>>>> about this subject 
>>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html
>>>>  
>>>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html>)
>>>>  but I’m not sure if the problem is related since I don’t know what 
>>>> SWITCH3 corresponds to.
>>>> Is it still not possible to use hybrid functionals for charged cells?
>>>> 
>>>> Thank you for your help.
>>>> 
>>>> Best regards,
>>>> Marcelo
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>>> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:  
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>> 
>> 
>> 
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Gavin,

Thank you very much for your answer.

Since hybrid functional calculations for charged cells is still not possible, 
do you think that a plausible approach to compare the EFG of different charged 
states using hybrid functionals could be done by calculating the variation in 
each EFG orbital component from PBE to hybrid and then consider that a similar 
variation in each component could be expected for the charged state, therefore 
enabling an estimation of the EFG for the charged state?

Best regards,
Marcelo

> On 12 Jan 2018, at 10:23, Gavin Abo  wrote:
> 
> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting 
> either KXC or screened exchange-correlation energy and no 
> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in 
> case.in0_grr.
> The message "Charged cell and SWITCH3 not possible", and "Charged cells AND 
> E-tot decomposition not possible" message that you likely also have in 
> case.output0_grr, seems to be the same as the post at the link you provided.  
> So yes, it seems that hybrid functional calculations for charged cells is 
> still not possible.
> 
> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>> Dear Sirs,
>> 
>> I’m trying to calculate a charged cell using hybrid functionals but the 
>> following error shows up:
>> 
>> "Charged cell and SWITCH3 not possible”
>> 
>> Looking at the mailing list archive, I only found this link from 2013 about 
>> this subject 
>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html 
>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html>)
>>  but I’m not sure if the problem is related since I don’t know what SWITCH3 
>> corresponds to.
>> Is it still not possible to use hybrid functionals for charged cells?
>> 
>> Thank you for your help.
>> 
>> Best regards,
>> Marcelo
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Sirs,

I’m trying to calculate a charged cell using hybrid functionals but the 
following error shows up:

"Charged cell and SWITCH3 not possible”

Looking at the mailing list archive, I only found this link from 2013 about 
this subject 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html 
) 
but I’m not sure if the problem is related since I don’t know what SWITCH3 
corresponds to.
Is it still not possible to use hybrid functionals for charged cells?

Thank you for your help.

Best regards,
Marcelo___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Effective mass calculation

[Marcelo Barbosa]

Dear Sirs,

I’m having some trouble calculating the effective mass using the results from 
the band structure, so I’m going to explain the procedure that I tried.

First I compared the band structure with previous simulations and experimental 
results and it is correct.
Looking into the file case.spaghetti_ene, I can confirm that the k-points are 
in units of 2*pi/bohr (as explained in 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html 
).
Therefore, in order to fit the curve to the parabolic function E = hbar^2 * k^2 
/ (2 * m) to get the value of m, I transformed the 4th column from Bohr to 
Angstrom by multiplying it by 1.8897259886, squared it and subtracted to the 
5th column the energy value at k=0 to have E(k=0) = 0.
If I plot the resulting E vs k^2, I get a straight line for the first few 
points and so I calculate the slope in that range, which is around 9.9.
Then, using the relation m = hbar^2 / (2 * slope), using hbar in units of eV.s 
I calculate the effective mass.
The result I get is 0.024*me when I was expecting to get something around 
0.28*me, so I’m wrong in one order of magnitude.
Could you please help me understand what I’m doing wrong?

Best regards,
Marcelo

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

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Thank you very much for you suggestion!

I calculated the primitive reciprocal vectors by hand considering the same 
coordinate system as XCrySDen uses for the primitive cell and found out that in 
fact it gets the right reciprocal vectors for this space group. Only the 
primitive Brillouin zone that is drawn for the band path selection is wrong.
Therefore, by manually introducing the k-points coordinates of the desired 
points in the table that shows up for the band structure script, I was able to 
create the correct xcrysden.klist file to be used by WIEN2k.

Since the high-symmetry points were known for the C2/m representation of the 
space group, I just used the transformation matrix as described in “Part 5. 
Transformations in crystallography” of Volume A from the “International Tables 
for Crystallography” (as suggested in the email) to get the high symmetry 
points coordinates in the B2/m representation.

Once again, thank you very much for your help.

Best regards,
Marcelo


> On 5 Oct 2017, at 21:25, Gavin Abo  wrote:
> 
> I don't know if it helps or not:
> 
> I could be wrong, but I believe XCrySDen has a bug for the b-centered 
> monoclinic:
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html 
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06205.html>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html 
> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12479.html>
> 
> However, I haven't looked into it further.
> 
> The "International Tables for Crystallography" [ 
> http://dx.doi.org/10.1107/9780955360206001 
> <http://dx.doi.org/10.1107/9780955360206001> ] likely contains a 
> transformation (rotation matrix) that you could use, but I don't know what 
> volume or page it would be on.  Maybe it is in "Part 5. Transformations in 
> crystallography" of Volume A [ http://it.iucr.org/Ab/contents/ 
> <http://it.iucr.org/Ab/contents/> ].
> 
> On 10/5/2017 5:01 AM, Marcelo Barbosa wrote:
>> Dear Sirs,
>> 
>> I tried the following solution to my problem but it seems that changing the 
>> space group to P1 makes the Primitive Brillouin Zone to be equal to the 
>> Conventional Brillouin zone.
>> However, for a base-centered monoclinic structure, they are not equal and to 
>> get the right band structure one must use the Primitive Brillouin zone high 
>> symmetry points (as have been shown in 
>> https://doi.org/10.1016/j.commatsci.2010.05.010 
>> <https://doi.org/10.1016/j.commatsci.2010.05.010>).
>> 
>> In that article, they have a table with all the symmetry points for a 
>> base-centered monoclinic structure.
>> Unfortunately, they consider the lattice vectors with alpha < 90º instead of 
>> the gamma != 90º required by WIEN2k.
>> How can I transform those points from one representation to another?
>> And if I can calculate those points, can I manually choose them in XCrysden 
>> to generate the klist file instead of choosing them from the 3D image (since 
>> the image is wrong)?
>> 
>> Best regards,
>> Marcelo
>> 
>>> On 22 Sep 2017, at 19:09, Yundi Quan >> <mailto:yq...@ucdavis.edu>> wrote:
>>> 
>>> It happens sometimes. One possible workaround is to set the space group to 
>>> P1 and use the same a, b, c, alpha, beta and gamma. That way you can select 
>>> k-points and use the for C2/m structure.
>>> 
>>> On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa 
>>> mailto:marcelo.b.barb...@gmail.com>> wrote:
>>> Dear Sirs,
>>> 
>>> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, 
>>> which has a monoclinic base-centered lattice.
>>> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t 
>>> go through the center of any plane in the Brillouin zone (see figure in 
>>> attachment).
>>> Since the Brillouin zone is defined has the Wigner-Seitz cell of the 
>>> reciprocal lattice, shouldn’t all the reciprocal vectors go through the 
>>> center of the planes by definition?
>>> 
>>> To generate the structure, I used the following .cif file (CIF 
>>> <http://www.crystallography.net/cod/2004987.cif>) but since the parameters 
>>> in the file are in the C 2/m representation, I started by running "x 
>>> sgroup” to get the structure with the parameters in the B 2/m 
>>> representation (as WIEN2k requires).
>>> 
>>> Thank you for your help.
>>> 
>>> Best regards,
>>> Marcelo
>>> 
>>> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Dear Sirs,

I tried the following solution to my problem but it seems that changing the 
space group to P1 makes the Primitive Brillouin Zone to be equal to the 
Conventional Brillouin zone.
However, for a base-centered monoclinic structure, they are not equal and to 
get the right band structure one must use the Primitive Brillouin zone high 
symmetry points (as have been shown in 
https://doi.org/10.1016/j.commatsci.2010.05.010 
<https://doi.org/10.1016/j.commatsci.2010.05.010>).

In that article, they have a table with all the symmetry points for a 
base-centered monoclinic structure.
Unfortunately, they consider the lattice vectors with alpha < 90º instead of 
the gamma != 90º required by WIEN2k.
How can I transform those points from one representation to another?
And if I can calculate those points, can I manually choose them in XCrysden to 
generate the klist file instead of choosing them from the 3D image (since the 
image is wrong)?

Best regards,
Marcelo

> On 22 Sep 2017, at 19:09, Yundi Quan  wrote:
> 
> It happens sometimes. One possible workaround is to set the space group to P1 
> and use the same a, b, c, alpha, beta and gamma. That way you can select 
> k-points and use the for C2/m structure.
> 
> On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Dear Sirs,
> 
> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which 
> has a monoclinic base-centered lattice.
> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go 
> through the center of any plane in the Brillouin zone (see figure in 
> attachment).
> Since the Brillouin zone is defined has the Wigner-Seitz cell of the 
> reciprocal lattice, shouldn’t all the reciprocal vectors go through the 
> center of the planes by definition?
> 
> To generate the structure, I used the following .cif file (CIF 
> <http://www.crystallography.net/cod/2004987.cif>) but since the parameters in 
> the file are in the C 2/m representation, I started by running "x sgroup” to 
> get the structure with the parameters in the B 2/m representation (as WIEN2k 
> requires).
> 
> Thank you for your help.
> 
> Best regards,
> Marcelo
> 
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

Re: [Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Thank you very much for the suggestion, that seems to work!

Cheers,
Marcelo

> On 22 Sep 2017, at 19:09, Yundi Quan  wrote:
> 
> It happens sometimes. One possible workaround is to set the space group to P1 
> and use the same a, b, c, alpha, beta and gamma. That way you can select 
> k-points and use the for C2/m structure.
> 
> On Fri, Sep 22, 2017 at 4:00 AM, Marcelo Barbosa  <mailto:marcelo.b.barb...@gmail.com>> wrote:
> Dear Sirs,
> 
> I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which 
> has a monoclinic base-centered lattice.
> However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go 
> through the center of any plane in the Brillouin zone (see figure in 
> attachment).
> Since the Brillouin zone is defined has the Wigner-Seitz cell of the 
> reciprocal lattice, shouldn’t all the reciprocal vectors go through the 
> center of the planes by definition?
> 
> To generate the structure, I used the following .cif file (CIF 
> <http://www.crystallography.net/cod/2004987.cif>) but since the parameters in 
> the file are in the C 2/m representation, I started by running "x sgroup” to 
> get the structure with the parameters in the B 2/m representation (as WIEN2k 
> requires).
> 
> Thank you for your help.
> 
> Best regards,
> Marcelo
> 
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> 
> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] Primitive Brillouin zone of Monoclinic base-centered structure

[Marcelo Barbosa]

Dear Sirs,

I’m trying to get the Brillouin zone and high-symmetry points of Ga2O3, which 
has a monoclinic base-centered lattice.
However, after plotting it using XCrysDen, one of the vectors (b*) doesn’t go 
through the center of any plane in the Brillouin zone (see figure in 
attachment).
Since the Brillouin zone is defined has the Wigner-Seitz cell of the reciprocal 
lattice, shouldn’t all the reciprocal vectors go through the center of the 
planes by definition?

To generate the structure, I used the following .cif file (CIF 
) but since the parameters in 
the file are in the C 2/m representation, I started by running "x sgroup” to 
get the structure with the parameters in the B 2/m representation (as WIEN2k 
requires).

Thank you for your help.

Best regards,
Marcelo

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

Re: [Wien] PBE vs mBJ

[Marcelo Barbosa]

Thank you very much for your help!

Best regards,
Marcelo

> On 21 Jul 2017, at 15:58, t...@theochem.tuwien.ac.at wrote:
> 
> Hi,
> 
> mBJ was made to be good for band gaps only, such that there is
> no reason to expect better results than PBE for other properties
> like EFG. So, in a publication this would justify to consider the EFG
> from PBE instead of mBJ.
> 
> FT
> 
> On Friday 2017-07-21 16:45, Marcelo Barbosa wrote:
> 
>> Date: Fri, 21 Jul 2017 16:45:21
>> From: Marcelo Barbosa 
>> Reply-To: A Mailing list for WIEN2k users 
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] PBE vs mBJ
>> 
>> Dear Sirs,
>> 
>> I’m interested in simulating the EFG at impurity sites in wide band gap 
>> semiconductors and their impact in the density of states.
>> I’ve been using the PBE functional to optimize the structure but then I used 
>> to mBJ potential to get a better band gap and density of states.
>> However, the EFG values change considerably from PBE to mBJ, being the PBE 
>> results the ones closer to the experimental values.
>> Therefore, I would like to ask if I can consider the EFG values from PBE and 
>> the density of states from mBJ or if this is not a good approach.
>> 
>> Thank you very much.
>> 
>> Best regards,
>> Marcelo
>> 
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] PBE vs mBJ

[Marcelo Barbosa]

Dear Sirs,

I’m interested in simulating the EFG at impurity sites in wide band gap 
semiconductors and their impact in the density of states.
I’ve been using the PBE functional to optimize the structure but then I used to 
mBJ potential to get a better band gap and density of states.
However, the EFG values change considerably from PBE to mBJ, being the PBE 
results the ones closer to the experimental values.
Therefore, I would like to ask if I can consider the EFG values from PBE and 
the density of states from mBJ or if this is not a good approach.

Thank you very much.

Best regards,
Marcelo

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

[Wien] DOS grid and Gauss broadening

[Marcelo Barbosa]

Dear Sirs,

During the DOS calculation, the integration of the curve is automatically 
written in the case.outputt file.
When one is interested in the integral of a specific energy interval, the 
smaller the DE in case.int, the more accurate the energy interval will be (and 
so the better the integral will be).
However, I know that the value of DE cannot be arbitrarily small, so I would 
like to ask you what is the best procedure to find the smaller DE which is 
physically meaningful and also the best Gauss broadening for a specific DE.

Thank you very much.

Best regards,
Marcelo 
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

Thank you very much for all the answers and advice.

Best regards,
Marcelo

> On 19 Apr 2017, at 16:43, t...@theochem.tuwien.ac.at wrote:
> 
> Yes this is the recommended procedure. Furthermore, it would
> also make sense to consider all properties (DOS, electron density,
> EFG, and ETA) with both PBE and mBJ, and to see which method
> is the closest to experiment (if available).
> 
> On Wednesday 2017-04-19 17:19, Marcelo Barbosa wrote:
> 
>> Date: Wed, 19 Apr 2017 17:19:35
>> From: Marcelo Barbosa 
>> Reply-To: A Mailing list for WIEN2k users 
>> To: A Mailing list for WIEN2k users 
>> Subject: Re: [Wien] LAPW0 error using mBJ potential
>> 
>> Thank you very much for the explanation.
>> 
>> Just one more question…
>> 
>> My goal is to calculate the EFG and ETA at the impurity position and also 
>> calculate the DOS (total and partial) and electron density.
>> Since the forces cannot be considered when using the mBJ potential, is it a 
>> correct approach to do a PBE calculation to minimize the forces (using -min, 
>> for instance) and get the EFG and ETA values from this calculation but then 
>> use the mBJ potential to calculate the DOS and electron density?
>> 
>> Best regards,
>> Marcelo
>> 
>>> On 19 Apr 2017, at 16:00, t...@theochem.tuwien.ac.at wrote:
>>> Hi,
>>> No, you don't need to modify case.inm_vresp since
>>> mixer with case.inm_vresp is used only to sum up
>>> case.vrespval and case.vrespcor to create case.vrespsum
>>> (vresp is a part of the kinetic-energy density).
>>> FT
>>> On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:
>>>> Date: Wed, 19 Apr 2017 14:02:43
>>>> From: Marcelo Barbosa 
>>>> Reply-To: A Mailing list for WIEN2k users 
>>>> To: A Mailing list for WIEN2k users 
>>>> Subject: Re: [Wien] LAPW0 error using mBJ potential
>>>> Dear Prof. Tran,
>>>> The file case.vrespsum was ok but the file case.r2v was empty.
>>>> Therefore, I checked the file case.in0 and saw that I had the option N2RV 
>>>> instead of R2V (after running init_mbj_lapw).
>>>> Changing this option, everything worked ok.
>>>> After several trials, I found out what happened.
>>>> I had a previous calculation in that folder which I had saved.
>>>> Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
>>>> However, I thought that it was probably better to run at least one cycle 
>>>> from the previous calculation, so I manually changed the case.in0 file 
>>>> from R2V to N2RV, removed the file case.inm_vresp and did one run_lapw 
>>>> cycle.
>>>> After that, i ran the init_mbj_lapw again but this time it didn't change 
>>>> the file case.in0 from NR2V to R2V.
>>>> I discovered that this is due to the fact that I didn’t remove the file 
>>>> case.in0_tmp (which is also created by init_mbj_lapw) when I removed the 
>>>> file case.inm_vresp and manually changed the file case.in0.
>>>> By removing both files, everything works as expected.
>>>> Now, I would like to ask another question…
>>>> I want to compare a calculation of a neutral cell to a charged cell.
>>>> In the PBE calculation, I increased NE in case.in2c and set 1.0 in the 
>>>> first line of case.inm.
>>>> To do the MBJ calculation of the charged cell, should I also set to 1.0 
>>>> the first line of case.inm_vresp?
>>>> Moreover, should I set the charge density normalization to YES, as it is 
>>>> in the file case.inm?
>>>> Thank you very much.
>>>> Best regards,
>>>> Marcelo
>>>>> On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:
>>>>> Hi,
>>>>> Are the files case.r2v and case.vrespsum ok (are they not
>>>>> emtpy or do not contain NaN)?
>>>>> FT
>>>>> On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:
>>>>>> Date: Fri, 14 Apr 2017 13:44:03
>>>>>> From: Marcelo Barbosa 
>>>>>> Reply-To: A Mailing list for WIEN2k users 
>>>>>> 
>>>>>> To: A Mailing list for WIEN2k users 
>>>>>> Subject: [Wien] Fwd: LAPW0 error using mBJ potential
>>>>>> Dear Sirs,
>>>>>> I did a simulation using a simple cell of Ga2O3 with the PBE functional 
>>>>>> and then I applied the mBJ potential to get a better band gap and 
>>>>>> density of states.
>&g

Re: [Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

Thank you very much for the explanation.

Just one more question…

My goal is to calculate the EFG and ETA at the impurity position and also 
calculate the DOS (total and partial) and electron density.
Since the forces cannot be considered when using the mBJ potential, is it a 
correct approach to do a PBE calculation to minimize the forces (using -min, 
for instance) and get the EFG and ETA values from this calculation but then use 
the mBJ potential to calculate the DOS and electron density?

Best regards,
Marcelo

> On 19 Apr 2017, at 16:00, t...@theochem.tuwien.ac.at wrote:
> 
> Hi,
> 
> No, you don't need to modify case.inm_vresp since
> mixer with case.inm_vresp is used only to sum up
> case.vrespval and case.vrespcor to create case.vrespsum
> (vresp is a part of the kinetic-energy density).
> 
> FT
> 
> On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:
> 
>> Date: Wed, 19 Apr 2017 14:02:43
>> From: Marcelo Barbosa 
>> Reply-To: A Mailing list for WIEN2k users 
>> To: A Mailing list for WIEN2k users 
>> Subject: Re: [Wien] LAPW0 error using mBJ potential
>> 
>> Dear Prof. Tran,
>> 
>> The file case.vrespsum was ok but the file case.r2v was empty.
>> Therefore, I checked the file case.in0 and saw that I had the option N2RV 
>> instead of R2V (after running init_mbj_lapw).
>> Changing this option, everything worked ok.
>> 
>> After several trials, I found out what happened.
>> I had a previous calculation in that folder which I had saved.
>> Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
>> However, I thought that it was probably better to run at least one cycle 
>> from the previous calculation, so I manually changed the case.in0 file from 
>> R2V to N2RV, removed the file case.inm_vresp and did one run_lapw cycle.
>> After that, i ran the init_mbj_lapw again but this time it didn't change the 
>> file case.in0 from NR2V to R2V.
>> I discovered that this is due to the fact that I didn’t remove the file 
>> case.in0_tmp (which is also created by init_mbj_lapw) when I removed the 
>> file case.inm_vresp and manually changed the file case.in0.
>> By removing both files, everything works as expected.
>> 
>> Now, I would like to ask another question…
>> I want to compare a calculation of a neutral cell to a charged cell.
>> In the PBE calculation, I increased NE in case.in2c and set 1.0 in the first 
>> line of case.inm.
>> To do the MBJ calculation of the charged cell, should I also set to 1.0 the 
>> first line of case.inm_vresp?
>> Moreover, should I set the charge density normalization to YES, as it is in 
>> the file case.inm?
>> 
>> Thank you very much.
>> 
>> Best regards,
>> Marcelo
>> 
>> 
>>> On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:
>>> Hi,
>>> Are the files case.r2v and case.vrespsum ok (are they not
>>> emtpy or do not contain NaN)?
>>> FT
>>> On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:
>>>> Date: Fri, 14 Apr 2017 13:44:03
>>>> From: Marcelo Barbosa 
>>>> Reply-To: A Mailing list for WIEN2k users 
>>>> To: A Mailing list for WIEN2k users 
>>>> Subject: [Wien] Fwd: LAPW0 error using mBJ potential
>>>> Dear Sirs,
>>>> I did a simulation using a simple cell of Ga2O3 with the PBE functional 
>>>> and then I applied the mBJ potential to get a better band gap and density 
>>>> of states.
>>>> This simulation ran without problems.
>>>> Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of 
>>>> the Ga atoms by a Cd atom using the PBE functional and it also ran without 
>>>> problems
>>>> (using RKM = 6 and increasing the k-points until the Energy and EFG were 
>>>> converged enough).
>>>> However, when I tried to use the mBJ potential I get the following error:
>>>> 
>>>> LAPW0 END
>>>>   0  LAPW0-Error. Check file lapw0.error and case.output0*.
>>>> LAPW0 - Error. Check file lapw0.error.
>>>> cat: No match.
>>>> 
>>>>>  stop error
>>>> Looking into the file lapw0.error it says
>>>> **  Error in Parallel lapw0
>>>> **  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
>>>> **  check ERROR FILES!
>>>> The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
>>>> error) but the file case.output0 stops in the part
>>>> 
>>>>   XC-potentials inside spheres (XCPOT1)
>>>> h

Re: [Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

Dear Prof. Tran,

The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV 
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.

After several trials, I found out what happened.
I had a previous calculation in that folder which I had saved.
Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
However, I thought that it was probably better to run at least one cycle from 
the previous calculation, so I manually changed the case.in0 file from R2V to 
N2RV, removed the file case.inm_vresp and did one run_lapw cycle.
After that, i ran the init_mbj_lapw again but this time it didn't change the 
file case.in0 from NR2V to R2V.
I discovered that this is due to the fact that I didn’t remove the file 
case.in0_tmp (which is also created by init_mbj_lapw) when I removed the file 
case.inm_vresp and manually changed the file case.in0.
By removing both files, everything works as expected.

Now, I would like to ask another question…
I want to compare a calculation of a neutral cell to a charged cell.
In the PBE calculation, I increased NE in case.in2c and set 1.0 in the first 
line of case.inm.
To do the MBJ calculation of the charged cell, should I also set to 1.0 the 
first line of case.inm_vresp?
Moreover, should I set the charge density normalization to YES, as it is in the 
file case.inm?

Thank you very much.

Best regards,
Marcelo


> On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:
> 
> Hi,
> 
> Are the files case.r2v and case.vrespsum ok (are they not
> emtpy or do not contain NaN)?
> 
> FT
> 
> On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:
> 
>> Date: Fri, 14 Apr 2017 13:44:03
>> From: Marcelo Barbosa 
>> Reply-To: A Mailing list for WIEN2k users 
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] Fwd: LAPW0 error using mBJ potential
>> 
>> 
>> Dear Sirs,
>> 
>> I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
>> then I applied the mBJ potential to get a better band gap and density of 
>> states.
>> This simulation ran without problems.
>> 
>> Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of 
>> the Ga atoms by a Cd atom using the PBE functional and it also ran without 
>> problems
>> (using RKM = 6 and increasing the k-points until the Energy and EFG were 
>> converged enough).
>> However, when I tried to use the mBJ potential I get the following error:
>> 
>>  LAPW0 END
>>0  LAPW0-Error. Check file lapw0.error and case.output0*.
>> LAPW0 - Error. Check file lapw0.error.
>> cat: No match.
>> 
>>>   stop error
>> 
>> Looking into the file lapw0.error it says
>> 
>> **  Error in Parallel lapw0
>> **  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
>> **  check ERROR FILES!
>> 
>> The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
>> error) but the file case.output0 stops in the part
>> 
>>XC-potentials inside spheres (XCPOT1)
>> 
>> having nothing else written after that.
>> 
>> Could you help me solve this problem?
>> 
>> The steps I took to do the simulation were:
>> 
>> - Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
>> - init_mbj_lapw
>> - run_lapw -p -i 1 -NI
>> - save_lapw -d pbe
>> - init_mbj_lapw
>> - run_lapw -p -i 80
>> 
>> 
>> Thank you.
>> 
>> Best regards,
>> Marcelo
>> 
>> 
>> 
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] Fwd: LAPW0 error using mBJ potential

[Marcelo Barbosa]

Dear Sirs,

I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.

Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the 
Ga atoms by a Cd atom using the PBE functional and it also ran without problems 
(using RKM = 6 and increasing the k-points until the Energy and EFG were 
converged enough).
However, when I tried to use the mBJ potential I get the following error:

 LAPW0 END
   0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.

>   stop error

Looking into the file lapw0.error it says

**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!

The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
error) but the file case.output0 stops in the part

   XC-potentials inside spheres (XCPOT1)

having nothing else written after that.

Could you help me solve this problem?

The steps I took to do the simulation were:

- Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80


Thank you.

Best regards,
Marcelo


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

[Wien] LAPW0 error using mBJ potential

[Marcelo Barbosa]

Dear Sirs,

I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.

Then, I decided to simulate a supercell of Ga2O3 with size 1x3x2 and changing 
one of the Ga atoms by a Cd atom using the PBE functional and it also ran 
without problems (using RKM = 6 and increasing the k-points until the energy 
and EFG were converged enough).
However, when I tried to use the mBJ potential I get the following error:

 LAPW0 END
   0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.

>   stop error

Looking into the file lapw0.error it says

**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!

The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
error) but the file case.output0 stops in the part

   XC-potentials inside spheres (XCPOT1)

having nothing else written after that.

Could you help me solve this problem?

The steps I took to do the simulation were:

- Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80


Thank you.

Best regards,
Marcelo

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

[Wien] ana2D_lapw freezes

[Marcelo Barbosa]

Dear all,

I’m trying to use the 2Doptimize package by running the hexagonal Mg example 
included in the file http://www.wien2k.at/reg_user/textbooks/2Doptimize.pdf

I copied the .struct file, initiated with the same conditions as described in 
the PDF and accepted all the default values when running set2D_lapw.
After that, I ran 2Doptimize.job without changing anything (only included the 
-p flag to run in parallel mode) and it finished without errors.

Then, I ran ana2D_lapw and after 8 iterations I get the following output (the 
other iterations are printed in a similar manner):

 Iteration 8
 WSSR: 7.32906e-10   delta(WSSR)/WSSR   : -4.2386e-10
 delta(WSSR) : -3.10649e-19  limit for stopping : 1e-05
 lambda   : 1.88618e-05

resultant parameter values

a1  = -800.94
a2  = -0.486444
a3  = 0.149651

After 8 iterations the fit converged.
final sum of squares of residuals : 7.32906e-10
rel. change during last iteration : -4.2386e-10

degrees of freedom(FIT_NDF): 2
rms of residuals  (FIT_STDFIT) = sqrt(WSSR/ndf): 1.9143e-05
variance of residuals (reduced chisquare) = WSSR/ndf   : 3.66453e-10

Final set of parametersAsymptotic Standard Error
=====

a1  = -800.94  +/- 0.005678 (0.0007089%)
a2  = -0.486444+/- 0.007002 (1.439%)
a3  = 0.149651 +/- 0.002155 (1.44%)


correlation matrix of the fit parameters:

   a1 a2 a3 
a1  1.000 
a2 -1.000  1.000 
a3  0.999 -1.000  1.000 



but the terminal freezes at this point.

I re-ran everything all over again and it always freezes in the same place.

Can anyone help me solve this problem?
Thank you very much.

Best regards,
Marcelo


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

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

[Marcelo Barbosa]

Thank you for both your emails.

Answering to the first one, yes, I forgot to write about the magnetic moments 
but they are zero in both calculations.

Answering to the second one, the forces were a little bit different (less than 
1.0 mRy in difference) but I wasn’t expecting such a big difference in the EFG 
due to it, so I didn’t think that it was important to send them.
My mistake, I was wrong.
They were all in fact below 2 mRy, so the minimization stopped, but it stopped 
in different positions for each method.

I did a another minimization with both methods until the forces were all below 
0.10 mRy (tried first with 1.0 mRy but it was not enough) and in this situation 
the results are much more similar:

:POS001 = 0.7 0.3 -0.00012 (no sp)
:POS001 = 0.7 0.3 -0.00022 (sp)

:POS002 = 0.7 0.3 0.37638 (no sp)
:POS002 = 0.7 0.3 0.37627 (sp)

:EFG001 = 0.41661 (no sp)
:EFG001 = 0.41404 (sp)

:EFG002 = 0.10461 (no sp)
:EFG002 = 0.10472 (sp)

I was doing these tests to see if I should use spin-polarization or not in 
calculations of GaN, specially for the calculation of the EFGs.
That’s why I was worried about the different EFGs that I was obtaining.
However, since they give the “same" results after all, am I right to assume 
that for this material I don’t need to consider spin-polarization?

Thank you both very much for your help,
Marcelo

> On 08/04/2016, at 13:58, Peter Blaha  wrote:
> 
> What you did not show was that the minimization will give different forces 
> too.
> 
> The minimization will stop once the forces are for a couple of times below 
> 2.0 mRy (case.inM) and the movement is small enough.
> 
> Even very small differences between the sp and non-sp calculation will lead 
> to a different minimization-path and thus mixer will stop by chance at 
> different positions leading to different EFGs (and E-tot).
> 
> In other words: If you would really want to get out the same results in both 
> runs you need to put the cut-off in case.inM very small, so that mixer will 
> optimize the positions until the forces are really small in all cases.
> 
> 
> On 04/08/2016 12:41 PM, Marcelo Barbosa wrote:
>> Dear Sirs,
>> 
>> I did some calculations with GaN (struct file in attachment) to compare the 
>> difference in energy and electric field gradient between the use of 
>> spin-polarization or not.
>> 
>> The calculations were done using the commands
>> 
>> init_lapw -b -ecut -8 -numk 480 -rkmax 7 (-sp)
>> run(sp)_lapw -p -ec 0.1 -cc 0.0001 -fc 0.5
>> 
>> and the results were the following
>> 
>> :ENE = -7995.60614872 (no spin-polarization)
>> :ENE = -7995.60614871 (spin-polarization)
>> 
>> :EFG001 = 0.57937 (no sp)
>> :EFG001 = 0.57931 (sp)
>> 
>> so they basically give the same.
>> 
>> Then, I relaxed the structure using
>> 
>> run(sp)_lapw -p -ec 0.1 -cc 0.0001 -fc 0.5 -min
>> 
>> and the results were
>> 
>> :POS001 = 0.7 0.3 0.2 (no sp)
>> :POS001 = 0.7 0.3 0.0 (sp)
>> 
>> :POS002 = 0.7 0.3 0.37662 (no sp)
>> :POS002 = 0.7 0.3 0.37701 (sp)
>> 
>> :ENE = -7995.60615476 (no sp)
>> :ENE = -7995.60615035 (sp)
>> 
>> :EFG001 = 0.45038 (no sp)
>> :EFG001 = 0.58801 (sp)
>> 
>> so they gave different final positions and very different :EFG, as a 
>> consequence.
>> 
>> However, if I use the final structure from the minimization without 
>> spin-polarization and do a calculation with spin-polarization (both from the 
>> beginning, using the previous commands), I get equal values
>> 
>> :ENE = -7995.60615467 (no sp)
>> :ENE = -7995.60615466 (sp)
>> 
>> :EFG001 = 0.45036 (no sp)
>> :EFG001 = 0.45034 (sp)
>> 
>> and if I use the final structure from the minimization with 
>> spin-polarization and do a calculation without spin-polarization, I also get 
>> equal values
>> 
>> :ENE = -7995.60614842 (no sp)
>> :ENE = -7995.60614842 (sp)
>> 
>> :EFG001 = 0.58272 (no sp)
>> :EFG001 = 0.58271 (sp)
>> 
>> 
>> This means that the only thing that I am getting different between them is 
>> the atomic positions during the minimization, since I always get the same 
>> :ENE and :EFG if both calculations are done with the same struct file.
>> 
>> Is there any reason for this to happen?
>> Which values for :ENE, :EFG and :POS should I consider the best, the 
>> spin-polarized ones or the ones without spin-polarization?
>> 
>> Best regards,
>> Marcelo
>> 
>> 
>> 
>> 
>&g

[Wien] Spin-polarization VS no spin-polarization in GaN

[Marcelo Barbosa]

Dear Sirs,

I did some calculations with GaN (struct file in attachment) to compare the 
difference in energy and electric field gradient between the use of 
spin-polarization or not.

The calculations were done using the commands

init_lapw -b -ecut -8 -numk 480 -rkmax 7 (-sp)
run(sp)_lapw -p -ec 0.1 -cc 0.0001 -fc 0.5

and the results were the following

:ENE = -7995.60614872 (no spin-polarization)
:ENE = -7995.60614871 (spin-polarization)

:EFG001 = 0.57937 (no sp)
:EFG001 = 0.57931 (sp)

so they basically give the same.

Then, I relaxed the structure using

run(sp)_lapw -p -ec 0.1 -cc 0.0001 -fc 0.5 -min

and the results were

:POS001 = 0.7 0.3 0.2 (no sp)
:POS001 = 0.7 0.3 0.0 (sp)

:POS002 = 0.7 0.3 0.37662 (no sp)
:POS002 = 0.7 0.3 0.37701 (sp)

:ENE = -7995.60615476 (no sp)
:ENE = -7995.60615035 (sp)

:EFG001 = 0.45038 (no sp)
:EFG001 = 0.58801 (sp)

so they gave different final positions and very different :EFG, as a 
consequence.

However, if I use the final structure from the minimization without 
spin-polarization and do a calculation with spin-polarization (both from the 
beginning, using the previous commands), I get equal values

:ENE = -7995.60615467 (no sp)
:ENE = -7995.60615466 (sp)

:EFG001 = 0.45036 (no sp)
:EFG001 = 0.45034 (sp)

and if I use the final structure from the minimization with spin-polarization 
and do a calculation without spin-polarization, I also get equal values

:ENE = -7995.60614842 (no sp)
:ENE = -7995.60614842 (sp)

:EFG001 = 0.58272 (no sp)
:EFG001 = 0.58271 (sp)


This means that the only thing that I am getting different between them is the 
atomic positions during the minimization, since I always get the same :ENE and 
:EFG if both calculations are done with the same struct file.

Is there any reason for this to happen?
Which values for :ENE, :EFG and :POS should I consider the best, the 
spin-polarized ones or the ones without spin-polarization?

Best regards,
Marcelo


GaN.struct
Description: Binary data


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

Re: [Wien] Semi core band-ranges too large while finding best Rmt*Kmax

[Marcelo Barbosa]

>> While trying to find the best Rmt*Kmax value for Ga2O3 following the
>> procedure done by S. Cottenier in this document
>> "http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my
>> simulation stops with the following error
>> 
>>  LAPW2: semicore band-ranges too large
>> 
>> when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.01.
>> 
>> Looking into the .error files, I get
>> 
>>  'LAPW2' - semicore band-ranges too large, ghostbands ?
>> 
>> The .scf1 output gives me the following values for the energies
> 
>> :E0_0001: E( 0)=  -10.0138   E(BOTTOM)=  -10.065   E(TOP)=   -9.963  2
> 
>>  and the .scf2 output gives me this warning
>> 
>> :WARN :BAN1:   1  -13.912696  -10.003657  2.
> 
> 
> Something must be seriously wrong. I just verified this (assuming you are 
> dealing with alpha-Ga2O3), and find
> 
> band   1   -9.9374299021   -9.9374142074  0.20D+01
> 
> There are 4 of these bands (Ga-3s). The next set of bands is well separated 
> from this (Ga-3p):
> 
> band   5   -6.3191843659   -6.3191504344  0.20D+01
> 
> RMTs were 1.80 (Ga) and 1.63 (O).
> 
> Did you perhaps have 'eigenvalues below ...' errors? Did you inherit a value 
> of Emin from a previous calculation, that was too high for Ga-3s? (I used -14 
> Ry, last line of case.in1, first value).
> 
> Mind also that there is probably no reason to include the Ga-3s as valence 
> states (that requires -ecut -11). By -ecut -8 you have them as core states, 
> and their band range will be zero by construction.

I’m sorry, I forgot to tell that I’m considering beta-Ga2O3 and not alpha-Ga2O3.

In the .scf1 file I have a warning:

:WAR   : 1 EIGENVALUES BELOW THE ENERGY  -14.0

I didn’t change the value of Emin in the .in1 file, so I used the default -14 
Ry as you did.
Should I lower it in order to make the warning disappear?

 About the -ecut, I saw that using -8 it would give me no leakage warnings but 
for the 3s band I would get 0.9989 in q/sphere, so I used -11 in order to have 
as valence states all the orbitals with q/sphere different than 1.
Their band range will be zero because the leakage is so low, and that’s why 
there’s no need to consider them as valence bands?

Thank you very much.



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

[Wien] Semi core band-ranges too large while finding best Rmt*Kmax

[Marcelo Barbosa]

Dear Sirs,

While trying to find the best Rmt*Kmax value for Ga2O3 following the procedure 
done by S. Cottenier in this document 
"http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf”, my simulation 
stops with the following error

 LAPW2: semicore band-ranges too large

when Rmt*Kmax is equal to 9.00 and using the command run_lapw -cc 0.01.

Looking into the .error files, I get

 'LAPW2' - semicore band-ranges too large, ghostbands ?

The .scf1 output gives me the following values for the energies

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ga1   
:e__0001: OVERALL ENERGY PARAMETER IS0.1930
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=0.1930
 APW+lo
:E0_0001: E( 0)=  -10.0138   E(BOTTOM)=  -10.065   E(TOP)=   -9.963  2  3   153
 LOCAL ORBITAL
:E1_0001: E( 1)=0.1930
 APW+lo
:E1_0001: E( 1)=   -6.4077   E(BOTTOM)=   -6.516   E(TOP)=   -6.300  1  2   138
 LOCAL ORBITAL
:E2_0001: E( 2)=   -0.5997   E(BOTTOM)=   -0.987   E(TOP)=   -0.212  0  1   145
 APW+lo
:E2_0001: E( 2)=0.5930
 LOCAL ORBITAL

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1   
:e__0003: OVERALL ENERGY PARAMETER IS0.1930
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0003: E( 0)=   -0.6691   E(BOTTOM)=   -2.066   E(TOP)=0.728  1  2   241
 APW+lo
:E0_0003: E( 0)=0.5930
 LOCAL ORBITAL
:E1_0003: E( 1)=0.1930
 APW+lo

 and the .scf2 output gives me this warning

:WARN :BAN1:   1  -13.912696  -10.003657  2.


The energy values in .scf1 for the APW+lo and for the LO in all orbitals are 
very far apart, so I suppose the problem isn’t here.

My RMT values are set by setrmt_lapw using a 3% reduction, which gives 1.75 for 
Ga and 1.59 for O, so I think they are not very different from one another.

I know that Rmt*Kmax = 9.0 is very high, but when comparing the :ENE and :EFG 
values from Rmt*Kmax = 8.5 to Rmt*Kmax = 8.0, I get differences of 0.01 in :ENE 
and 0.02 in :EFG, which are a little bit higher than I wanted to, so I would 
like to try bigger Rmt*Kmax values to see if I get smaller differences.

Is there a way to solve this error and do the calculation using this value of 
Rmt*Kmax or is this value too high for this structure and thus I’m not supposed 
to go this high?
I suppose the error might disappear if I reduce the RMT’s manually (or use and 
equal value for both atoms), but shouldn’t I use the values given by 
setrmt_lapw since in this case they are not that far apart?
If reducing RMT’s solves the problem, what’s the best procedure for doing 
calculations: using the best Rmt*Kmax value allowed for the RMT’s given by 
setrmt_lapw or setting RMT’s manually until we can find the value of Rmt*Kmax 
which results in a better convergence?

Thank you very much in advance for your help.

Best regards,
Marcelo


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

Re: [Wien] EFG + ETA calculation

[Marcelo Barbosa]

I tried to make the supercell as cubic as possible, thus the dimensions 1x3x2.
It is a slightly distorted near-cubic parallelepiped.

I should point that the experiments were done by implanting 111In in the Ga2O3 
samples, which decays to 111Cd.
This means that the position of the probes is given by In, whose ions are 3+ as 
the Ga ones.
However, the electric field gradient is measured after the decay, so it is 
measured in the Cd ions.

Ga2O3 has two Ga sites, octahedral and tetrahedral.
Previous studies in binary oxides using In have shown a preference for In to 
occupy undisturbed cation sites and in cases where an octahedral and a 
tetrahedral sites are present, they have a tendency to go to the octahedral 
site.
In fact, InGaO3 has been reported to have the structure of Ga2O3 with the In 
occupying the octahedral site.
Moreover, the octahedral Ga site in Ga2O3 has a bigger distance to the 
near-neighbors than the tetrahedral site.

With all this information, the most likely scenario is for the In probes to go 
to the octahedral Ga site in Ga2O3 and then they decay to Cd, thus the need to 
simulate the electric field gradient of Cd in the octahedral Ga site.

I haven’t calculated the electronic bands, so I don’t know if there is an 
“impurity” band, but I will look for it.

Isn’t GGA+U or hybrid functionals supposed to change the electric field 
gradient values, or you think the differences are not important in this case?

Once again, thanks for your help,
Marcelo

> On 03/02/2015, at 17:04, Peter Blaha  wrote:
> 
> The size should be big enough, at least for a first calculation.
> 
> Is the supercell nearly "cubic", i.e. similar length in all dimensions ?
> 
> Is there only one Ga site ?
> 
> How are the distances after relaxation ?
> Would it correspond to a more or less axial symmetry or is x,y,z very 
> different and eta=1 is to be expected ??
> 
> Cd at an interstitial site ? I'm not sure if a Cd2+ ion really wants to 
> substitute Ga3+.
> Is your cell metallic ?
> Do you find an "inpurity" band ?
> 
> 
> Am 03.02.2015 um 11:49 schrieb Marcelo Barbosa:
>> Dear Prof Blaha,
>> 
>> The biggest supercell I used for Ga2O3 was 1x3x2, which has 120 atoms.
>> Then I changed one of the Ga atoms to Cd and relaxed the atomic positions.
>> 
>> Since GGA+U or hybrids won’t affect the EFG and ETA in this case, do you 
>> think I should try bigger supercells?
>> 
>> Thank you very much for your help,
>> Marcelo
>> 
>>> On 03/02/2015, at 06:43, Peter Blaha  wrote:
>>> 
>>> No, I don't think that for this system GGA+U or hybrids are appropriate.
>>> 
>>> Is your supercell large enough (~100 atoms) ??
>>> Did you relax the atomic positions ??
>>> Maybe the Cd sits in a different position ??
>>> 
>>> Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa:
>>>> Dear all,
>>>> 
>>>> I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using 
>>>> the usual GGA method gives me an ETA near 1 when experimentally it is 
>>>> known to be between 0.0 and 0.1.
>>>> I would like then to ask what is the best method to get good EFG and ETA 
>>>> values in such a case:
>>>> - use GGA+U for the 3d orbitals of Ga and 4d orbitals of Cd?
>>>> - use onsite-exact-exchange / hybrid functionals for those orbits?
>>>> - use hybrid functionals for all electrons?
>>>> or do you think these different options won’t change the ETA?
>>>> 
>>>> Best regards,
>>>> Marcelo Barbosa
>>>> ___
>>>> Wien mailing list
>>>> Wien@zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:  
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>> 
>>> 
>>> --
>>> Peter Blaha
>>> Inst.Materials Chemistry
>>> TU Vienna
>>> Getreidemarkt 9
>>> A-1060 Vienna
>>> Austria
>>> +43-1-5880115671
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http

Re: [Wien] EFG + ETA calculation

[Marcelo Barbosa]

Dear Prof Blaha,

The biggest supercell I used for Ga2O3 was 1x3x2, which has 120 atoms.
Then I changed one of the Ga atoms to Cd and relaxed the atomic positions.

Since GGA+U or hybrids won’t affect the EFG and ETA in this case, do you think 
I should try bigger supercells?

Thank you very much for your help,
Marcelo

> On 03/02/2015, at 06:43, Peter Blaha  wrote:
> 
> No, I don't think that for this system GGA+U or hybrids are appropriate.
> 
> Is your supercell large enough (~100 atoms) ??
> Did you relax the atomic positions ??
> Maybe the Cd sits in a different position ??
> 
> Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa:
>> Dear all,
>> 
>> I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the 
>> usual GGA method gives me an ETA near 1 when experimentally it is known to 
>> be between 0.0 and 0.1.
>> I would like then to ask what is the best method to get good EFG and ETA 
>> values in such a case:
>> - use GGA+U for the 3d orbitals of Ga and 4d orbitals of Cd?
>> - use onsite-exact-exchange / hybrid functionals for those orbits?
>> - use hybrid functionals for all electrons?
>> or do you think these different options won’t change the ETA?
>> 
>> Best regards,
>> Marcelo Barbosa
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> 
> 
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

[Wien] EFG + ETA calculation

[Marcelo Barbosa]

Dear all,

I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the 
usual GGA method gives me an ETA near 1 when experimentally it is known to be 
between 0.0 and 0.1.
I would like then to ask what is the best method to get good EFG and ETA values 
in such a case:
- use GGA+U for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Run Wien2k on Mac OS X Lion

[Marcelo Barbosa]

Hi Gilles

Sorry for such a late late response.

How can i format the disk with case sensitive option? Mine doesn't seem to be, 
because doing "cd Desktop" and "cd desktop" is exactly the same thing.

As far as i know, Macs usually use .profile instead of .bashrc (at least the 
later ones), however i created a .bashrc file and i call it from .profile.
Can this complicate anything?

Cheers,
Marcelo

On Apr 4, 2012, at 6:20 AM, Gilles Hug wrote:

> Dear Marcelo,
> I have Wien2k running on the Mac although I don't use it very often.
> I have not installed Lion.
> You should first check that the disk is formatted with case sensitive 
> (Unix-like) option.
> Then try the Wien2k programs and scripts from the Terminal.
> One problem maybe to find the runtime libraries which are located in a 
> different place compared to other Linux styles, i. e. you need to check that 
> the environment variables in the .bashrc are correct. This changes from 
> versions of OSX and Intel.
> Bon courage,
> Gllles
> 
> Le 4 avr. 2012 ? 06:58, Peter Blaha a ?crit :
> 
>> I've no experience with Macs myself, but I know that some Mac-experts have 
>> wien2k running on Macs.
>> 
>> When you say, the scripts are not working, you may not have a   csh (or 
>> tcsh).
>> 
>> 
>> Am 03.04.2012 13:10, schrieb Marcelo Barbosa:
>>> Hello
>>> 
>>> I'm currently using Wien2k on an Ubuntu machine and it's working fine, but 
>>> i would like to run it on Mac OS X 10.7 Lion.
>>> Is there anyone who could help me to compile and run Wien2k on a Mac OS X 
>>> machine?
>>> 
>>> I have installed the Intel compilers for mac and the compilation runs 
>>> without any errors.
>>> I run w2web on terminal and it starts a session with no problem, but then 
>>> on the browser i'm only able to create the .struct file, none of the 
>>> scripts are working (including the RMT calculation when creating the 
>>> .struct file).
>>> 
>>> Can anyone help me?
>>> 
>>> Best regards,
>>> Marcelo Barbosa
>>> ___
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> 
>> -- 
>> -
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> -
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] LAPW1 crash on cycle 4

[Marcelo Barbosa]

I did a supercell of ZnO with 2x2x2 unit cells and then replaced one of the Zn 
with In (thus, 7 atoms of Zn, 8 of O and 1 of In).

The RMT values are:
Zn = 1.9.
O = 1.68
In = 1.79

I used :KPT = 12 and RKmax = 7.

The data is on the same computer. I only access it through ssh and then all the 
work is done there.

I only tried to run the scf-cycle using 4 parallel task (remembering that i was 
supposed to have 8 available), but i will try to do it with a non-parallel run 
and see how it goes.

Cheers,
Marcelo Barbosa

On May 30, 2012, at 6:22 AM, Peter Blaha wrote:

> You wrote that your cell contains just 16 atoms ?  Which atoms ?
> 
> What are your RMT values ? What is your RKmax ? Do you have inversion 
> symmetry ?
> 
> Usually 16 atom cells should not overload your computer, unless you do 
> something
> very stupid.
> 
> I'm wondering why lapw0 took 37 seconds ? Seems too much for 16 atoms.
> 
> Did you try to run the scf-cycle non-parallel ? Or with only 2 parallel tasks 
> ?
> 
> Where are your data ? On the same computer or do you access the directory via 
> NFS ?
> 
> 
> Am 28.05.2012 16:55, schrieb Marcelo Barbosa:
>> Thank you very much for your answer.
>> 
>> I used htop to check the system while running and the swap (which says 
>> having 2Gb available) only uses ~40Mb during the calculation. The memory 
>> shows ~2Gb being used, so,
>> is there any chance of being a swapping process going in & out of memory and 
>> htop not showing it?
>> 
>> I'm using mkl installed with the Intel compiler version 11.1. How can i 
>> check if each lapw1 is trying to use 8 threads?
>> I'm only using half of the available threads, so i thought i would be safe...
>> 
>> Cheers,
>> Marcelo Barbosa
>> 
>> On May 14, 2012, at 2:19 PM, Laurence Marks wrote:
>> 
>>> I suspect that nobody will be able to be very specific, beyond the obvious 
>>> statement that you are overloading the computer. While you may only be 
>>> using 2Gb for the Wien2k
>>> jobs, the OS needs some so you may well be running out of memory. Did you 
>>> check the swap space useage, and look to see if the processes are swapping 
>>> in & out of memory?
>>> 
>>> Also, if you are using mkl then each lapw1 task may be trying to use 8 
>>> threads. Depending upon how new the computer is hyperthreading may or may 
>>> not be effecient.
>>> 
>>> I suggest looking in the system logs, they might have some information, and 
>>> use less tasks in parallel, e.g. 2. (And/or get more memory.)
>>> 
>>> On Mon, May 14, 2012 at 6:46 AM, Marcelo Barbosa >> gmail.com <mailto:marcelo.b.barbosa at gmail.com>> wrote:
>>> 
>>>Hello to you all
>>> 
>>>I'm trying to run a structure made of 16 atoms using 100 k-points 
>>> (resulting in 12 k-points in the irreducible brillouin zone) on a machine 
>>> with 4 cores with
>>>hyper-threaring, thus 8 threads available, and 4Gb of RAM.
>>> 
>>>I tried to run "run_lapw -p -fc 1 -NI" using a .machines file:
>>> 
>>>1:localhost
>>>1:localhost
>>>1:localhost
>>>1:localhost
>>>granularity:1
>>>extrafine:1
>>> 
>>>accessing only four threads but at LAPW1 in the cycle 4 i get this on 
>>> the *.dayfile
>>> 
>>> 
>>>cycle 4 (Fri May 11 20:13:21 WEST 2012) (37/96 to go)
>>> 
>>>> lapw0 -p (20:13:21) starting parallel lapw0 at Fri May 11 20:13:21 
>>> WEST 2012
>>> .machine0 : processors
>>>running lapw0 in single mode
>>>37.166u 0.361s 0:37.53 99.9% 0+0k 0+11944io 0pf+0w
>>>:FORCE convergence: 0 1 0 XCO 3.91 YCO 23.9 YCO 2.38 YCO 47.7 ZCO 45.0 
>>> ZCO 24.7 YCO 24.7 ZCO 50.6 YCO 4.12 YCO 10.1 ZCO 30.2 ZCO 3.51 YCO 3.27 YCO 
>>> 5.20 ZCO 8.33 ZCO
>>>> lapw1 -c -p (20:14:00) starting parallel lapw1 at Fri May 11 20:14:00 
>>> WEST 2012
>>>-> starting parallel LAPW1 jobs at Fri May 11 20:14:00 WEST 2012
>>>running LAPW1 in parallel mode (using .machines)
>>>4 number_of_parallel_jobs
>>>[1] 26970
>>>[2] 27037
>>>[3] 27103
>>>[4] 27169
>>>[1] Done ( ( $remote $machine[$p] "cd $PWD;$t $exe ${def}_$loop.def 
>>> ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
>>> .stdout1_$loop; if ( -f
>>>.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .t

[Wien] LAPW1 crash on cycle 4

[Marcelo Barbosa]

Thank you very much for your answer.

I used htop to check the system while running and the swap (which says having 
2Gb available) only uses ~40Mb during the calculation. The memory shows ~2Gb 
being used, so, is there any chance of being a swapping process going in & out 
of memory and htop not showing it?

I'm using mkl installed with the Intel compiler version 11.1. How can i check 
if each lapw1 is trying to use 8 threads?
I'm only using half of the available threads, so i thought i would be safe...

Cheers,
Marcelo Barbosa

On May 14, 2012, at 2:19 PM, Laurence Marks wrote:

> I suspect that nobody will be able to be very specific, beyond the obvious 
> statement that you are overloading the computer. While you may only be using 
> 2Gb for the Wien2k jobs, the OS needs some so you may well be running out of 
> memory. Did you check the swap space useage, and look to see if the processes 
> are swapping in & out of memory?
> 
> Also, if you are using mkl then each lapw1 task may be trying to use 8 
> threads. Depending upon how new the computer is hyperthreading may or may not 
> be effecient.
> 
> I suggest looking in the system logs, they might have some information, and 
> use less tasks in parallel, e.g. 2. (And/or get more memory.)
> 
> On Mon, May 14, 2012 at 6:46 AM, Marcelo Barbosa  gmail.com> wrote:
> Hello to you all
> 
> I'm trying to run a structure made of 16 atoms using 100 k-points (resulting 
> in 12 k-points in the irreducible brillouin zone) on a machine with 4 cores 
> with hyper-threaring, thus 8 threads available, and 4Gb of RAM.
> 
> I tried to run "run_lapw -p -fc 1 -NI" using a .machines file:
> 
> 1:localhost
> 1:localhost
> 1:localhost
> 1:localhost
> granularity:1
> extrafine:1
> 
> accessing only four threads but at LAPW1 in the cycle 4 i get this on the 
> *.dayfile
> 
> 
>cycle 4 (Fri May 11 20:13:21 WEST 2012) (37/96 to go)
> 
> >   lapw0 -p(20:13:21) starting parallel lapw0 at Fri May 11 20:13:21 
> > WEST 2012
>  .machine0 : processors
> running lapw0 in single mode
> 37.166u 0.361s 0:37.53 99.9%0+0k 0+11944io 0pf+0w
> :FORCE convergence: 0 1 0 XCO 3.91 YCO 23.9 YCO 2.38 YCO 47.7 ZCO 45.0 ZCO 
> 24.7 YCO 24.7 ZCO 50.6 YCO 4.12 YCO 10.1 ZCO 30.2 ZCO 3.51 YCO 3.27 YCO 5.20 
> ZCO 8.33 ZCO
> >   lapw1  -c -p(20:14:00) starting parallel lapw1 at Fri May 11 
> > 20:14:00 WEST 2012
> ->  starting parallel LAPW1 jobs at Fri May 11 20:14:00 WEST 2012
> running LAPW1 in parallel mode (using .machines)
> 4 number_of_parallel_jobs
> [1] 26970
> [2] 27037
> [3] 27103
> [4] 27169
> [1]Done  ( ( $remote $machine[$p] "cd $PWD;$t 
> $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] 
> ) >& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
> .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v 
> \% .temp1_$loop | perl -e "print stderr " )
> 
> 
> 
> And the computer completely crashes and i have to reboot it.
> 
> Do you have any idea of what might be happening?
> I thought it could be the lack of RAM, but until the end of the second cycle 
> i was monitoring it with htop and it never got to use more that 2Gb of RAM, 
> so i left it thinking there would be no problem.
> I used tmux to run this in the background, as i access the machine throw ssh.
> 
> Cheers,
> Marcelo Barbosa
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> -- 
> 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 mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120528/0ba560bc/attachment.htm>

[Wien] LAPW1 crash on cycle 4

[Marcelo Barbosa]

Hello to you all

I'm trying to run a structure made of 16 atoms using 100 k-points (resulting in 
12 k-points in the irreducible brillouin zone) on a machine with 4 cores with 
hyper-threaring, thus 8 threads available, and 4Gb of RAM.

I tried to run "run_lapw -p -fc 1 -NI" using a .machines file:

1:localhost
1:localhost
1:localhost
1:localhost
granularity:1
extrafine:1

accessing only four threads but at LAPW1 in the cycle 4 i get this on the 
*.dayfile


cycle 4 (Fri May 11 20:13:21 WEST 2012) (37/96 to go)

>   lapw0 -p(20:13:21) starting parallel lapw0 at Fri May 11 20:13:21 WEST 
> 2012
 .machine0 : processors
running lapw0 in single mode
37.166u 0.361s 0:37.53 99.9%0+0k 0+11944io 0pf+0w
:FORCE convergence: 0 1 0 XCO 3.91 YCO 23.9 YCO 2.38 YCO 47.7 ZCO 45.0 ZCO 24.7 
YCO 24.7 ZCO 50.6 YCO 4.12 YCO 10.1 ZCO 30.2 ZCO 3.51 YCO 3.27 YCO 5.20 ZCO 
8.33 ZCO
>   lapw1  -c -p(20:14:00) starting parallel lapw1 at Fri May 11 
> 20:14:00 WEST 2012
->  starting parallel LAPW1 jobs at Fri May 11 20:14:00 WEST 2012
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
[1] 26970
[2] 27037
[3] 27103
[4] 27169
[1]Done  ( ( $remote $machine[$p] "cd $PWD;$t $exe 
${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > 
.temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | 
perl -e "print stderr " )



And the computer completely crashes and i have to reboot it.

Do you have any idea of what might be happening?
I thought it could be the lack of RAM, but until the end of the second cycle i 
was monitoring it with htop and it never got to use more that 2Gb of RAM, so i 
left it thinking there would be no problem.
I used tmux to run this in the background, as i access the machine throw ssh.

Cheers,
Marcelo Barbosa

[Wien] Run Wien2k on Mac OS X Lion

[Marcelo Barbosa]

Hello

I'm currently using Wien2k on an Ubuntu machine and it's working fine, but i 
would like to run it on Mac OS X 10.7 Lion.
Is there anyone who could help me to compile and run Wien2k on a Mac OS X 
machine?

I have installed the Intel compilers for mac and the compilation runs without 
any errors.
I run w2web on terminal and it starts a session with no problem, but then on 
the browser i'm only able to create the .struct file, none of the scripts are 
working (including the RMT calculation when creating the .struct file).

Can anyone help me?

Best regards,
Marcelo Barbosa