Re: [Wien] Poisson and clmsum

[Laurence Marks]

The normal way the core density is generated by lcore is only within the
Muffin tins. If the file .lcore is present the core density outside the
Muffin tins is approximated using dstart. It should be in the User Guide.

If the core density noticeably spills out of the Muffin tins during init,
the file .lcore is created automatically. Otherwise it is up to the user.

N.B., there may also be small discontinuities since neither the LM
expansion in the RMTs nor the PWs are complete. Increasing RKMAX won't make
the LM expansion better.

N.N.B., the unsupported utility RMTCheck can be used to look at the
discontinuities.

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


On Nov 23, 2016 01:45, "Georg Eickerling" <
georg.eickerl...@physik.uni-augsburg.de> wrote:

> Dear Wien users,
>
> now I have to join this thread, because this last piece of information
> sounds
> interesting also to me.
>
> I am doing topological analyses of electron densities/Laplacians via
> WIEN2k and the
> discontinuities at the MT radii spoil basically any nabla² rho(r) map
> one tries to make with WIEN2k. I have tried many things (large RKMAX,
> lmax, APW vs. LAPW)
> but tiny steps at the MT boundary remain in rho(r) and therefore in all
> its derivatives.
> The information about generating a ".lcore" file is new to me - what does
> this file actually do
> if it exists and when should it be generated, already for the init or the
> scf step?
>
> best regards
>
> Georg Eickerling
>
>
> On 11/22/2016 07:51 PM, Laurence Marks wrote:
> > N.B., there can also be a discontinuity in the charge (small) due to the
> > tails of the core states which can be eliminated by doing "touch .lcore".
> >
> > On Mon, Nov 21, 2016 at 8:36 AM, Laurence Marks <
> l-ma...@northwestern.edu>
> > wrote:
> >
> >> APW+lo methods have a step in the gradient of the density at the RMT. To
> >> avoid this use a lapw basis set: to reduce it increase RKMAX.
> >>
> >> ---
> >> Professor Laurence Marks
> >> "Research is to see what everybody else has seen, and to think what
> nobody
> >> else has thought", Albert Szent-Gyorgi
> >> http://www.numis.northwestern.edu
> >> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> >> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> >> Co-Editor, Acta Cryst A
> >>
> >>
> >> On Nov 21, 2016 07:39, "John Rundgren"  wrote:
> >>
> >>> Dear Peter Blaha and Gavin Abo,
> >>>
> >>> Non-overlapping muffin-tin spheres are used by WIEN2k and my LEED
> program
> >>> eeasisss (Elastic Electron-Atom Scattering in Solids and Surface
> Slabs).
> >>> But RMT(setrmt_lapw) is not automatically the best choice for
> >>> RMT(eeasisss). LEED touching radii of atoms depend on
> exchange-correlation
> >>> interaction between crystal electron gas (the WIEN2k electrons) and an
> >>> incident LEED electron (energy 20-500 eV).
> >>>
> >>> This is a N+1 electron scattering situation, where "N" signifies the
> >>> WIEN2k electrons and "1" an alien LEED electron.
> >>>
> >>> W2k can be reconciled with LEED using an atomic sphere approximation
> >>> (ASA) extending into the Fourier expansion realm of W2k. A while ago
> you
> >>> (P.B. and G.A.) suggested an ASA routine, in which I now use Poisson
> >>> differentiation of vcoul_ASA in order to obtain clmsum_ASA. I consider
> the
> >>> case LM=(0,0), sufficient for current LEED.
> >>>
> >>> The considered structure is a supercell = a surface slab 15 layers
> thick,
> >>> where layers 1-2 and 14-15 are C-O and O-C, respectively. Mirror
> symmetry
> >>> about layer 8. At the C-O layers vcoul_ASA(0,0) is continuous across
> the
> >>> RMT radius, but clmsum_ASA(0,0) versus radius shows a step of the
> order of
> >>> 10%.
> >>>
> >>> Is the step k-point dependent? It does not seem so. With 16 and 48
> >>> k-points the clmsum_ASA(0,0) steps are preserved within 6 digits.
> >>>
> >>> I shall be glad to supply the code. When the described numerical error
> is
> >>> fixed, WIEN2k and eeasisss can be re-run self-consistently within the
> model
> >>> of non-overlapping muffin-tin atoms.
> >>>
> >>> Regards,
> >>> John Rundgren
> >>>
> >>> KTH
> >>>
> >>>
> >>>
> >>>
> >
> >
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.
> theochem.tuwien.ac.at_mailman_listinfo_wien=CwIF-g=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_
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> > SEARCH the MAILING-LIST at:  https://urldefense.proofpoint.
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> 

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[Abderrahmane Reggad]

Dear prof Tran

I am sorry for the error of the gap value .

The gap value that i want to reproduce is 0.1 ev .

Thank you for your intersting

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[Laurence Marks]

I am quite disturbed by some aspects of this thread. Trying to adjust the
U, the C in mBJ or something else in order to get a better "fit" to the
band gap verges on misleading science. If you are using the band-gap as a
calibrant and then intend to look at some other property, e.g. charge
transfer or energies this is reasonable. Adjusting it to fit experiment and
then saying that DFT & experiment agree is not something I would allow any
of my students to do.

Some careful thinking is needed, and the same criteria used in experiments
should be used in DFT. It is valid to adjust a parameter "A" using some
dataset "B" (band-gap, heats of formation etc) in order to then fix "A" and
subsequently calculate some other property "C". If "B" and "C" overlap,
this is not valid and verges on misleading science.

On Wed, Nov 23, 2016 at 5:52 AM, t...@theochem.tuwien.ac.at <
t...@theochem.tuwien.ac.at> wrote:

> I don't understand. In a previous email you mentioned an experimental
> gap of 0.1 eV, and now you want to approach 1 eV. So, what is the
> experimental value?
>
> FT
>
> On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote:
>
> >Date: Wed, 23 Nov 2016 12:40:55
> >From: Abderrahmane Reggad 
> >Reply-To: A Mailing list for WIEN2k users  at>
> >To: "wien@zeus.theochem.tuwien.ac.at" 
> >Subject: Re: [Wien] How to get the experimental gap with mBj,
> >PBE+U and EECE methods
> >
> >To Prof Tran
> >Since the unmodified version of Beck-Johnson allows me to get 0.06 ev
> which corresponds to the value of C parameter equal to the unity (01). I
> think that to increase of
> >this value would improve the gap value to 1 ev.
> >
> >The question is: Which value for C parameter shall I use to get this gap
> value?
> >
> >Best regards
> >
> >--
> >Mr: A.Reggad
> >Laboratoire de Génie Physique
> >Université Ibn Khaldoun - Tiaret
> >Algerie
> >
> >
> >
> >




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

[tran]

I don't understand. In a previous email you mentioned an experimental
gap of 0.1 eV, and now you want to approach 1 eV. So, what is the
experimental value?

FT

On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote:


Date: Wed, 23 Nov 2016 12:40:55
From: Abderrahmane Reggad 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: Re: [Wien] How to get the experimental gap with mBj,
   PBE+U and EECE methods

To Prof Tran
Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which 
corresponds to the value of C parameter equal to the unity (01). I think that 
to increase of
this value would improve the gap value to 1 ev.

The question is: Which value for C parameter shall I use to get this gap value?

Best regards

--
Mr: A.Reggad  
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie



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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[tran]

As I already wrote previously, 0.06 and 0.1 eV are very close to
each other such that it makes absolutely no sense to try to improve
further the agreement. Also, as mentioned by L. Marks, you need to
figure out if your procedure of searching for the method giving the
correct band gap is meaningful overall.


On Wednesday 2016-11-23 13:07, Abderrahmane Reggad wrote:


Date: Wed, 23 Nov 2016 13:07:45
From: Abderrahmane Reggad 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: Re: [Wien] How to get the experimental gap with mBj,
   PBE+U and EECE methods

Dear prof Tran
I am sorry for the error of the gap value .

The gap value that i want to reproduce is 0.1 ev .

Thank you for your intersting

--
Mr: A.Reggad  
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie



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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[Abderrahmane Reggad]

To Prof Tran

Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which
corresponds to the value of C parameter equal to the unity (01). I think
that to increase of this value would improve the gap value to 1 ev.

The question is: Which value for C parameter shall I use to get this gap
value?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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[Wien] [second time query] overestimated band gap by PBE

[Dr. K. C. Bhamu]

Dear Prof Peter,

Please comment of my query when you get time:This is in the queue on my
previous query regarding CH3NH3PbI3:

>
> I used two strategy and got different results:
>
>
> The experimental band gap is 1.67 eV for orthorhombic lead halide
> perovskite.
>
> I ran two cases (with PBE);
> 1. with 1000 k, div: ( 11  7 11) and "min -j 'run_lapw -p -I -NI -i 120 *-ec
> *0.1 *-ec * 0.0001 -fc 1
> 2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p -I -NI -i 120 *-ec
> * 0.0001 *-ec * 0.0005 -fc 2'
>
-ec switch is used twice instead of ec and cc (it is by mistake)
In case 2 with less k-points and normal scf criteria (-ec 0.0001 -ec 0.0005
-fc 2), I got minimized ENE than case 1. But the band gap is good from case
1.


Results:

1. GAP 1.687 eV,FER: 0.1030934295, ENE: -339059.11079128
2. GAP  1.777 eV,   FER: 0.1004906191, ENE: -339059.12432403

You see that band gap is in the error of /+- 0.01eV.




*[* next i tried with 1. with 1000 k, div: ( 11  7 11) and "min -j
'run_lapw -p -I -NI -i 120 -ec 0.1 -cc 0.0001 -fc 1   >> second -ec is
replaced by -cc 2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p
-I -NI -i 120 -ec 0.0001 -cc 0.0005 -fc 2'  *
*>> second -ec is replaced by -cc*
*and nothing happened scf immediately got exit and the structure was
already optimized]*

>
>
> I did nothing special, just reduced rmt (5% and further rmt of "I" was
> reduced by 0.02).
> *Please correct me what is wrong here. Because usually PBE always
> underestimates the experimental band gap.*
>
> Kind regards
> Bhamu
>
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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[Abderrahmane Reggad]

Thank you again Prof Tran  and Prof  Laurence for your notes
and guidenesses.

For the procedure to searching the best method giving the best gap I am
looking for .

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[Abderrahmane Reggad]

Thank you Prof Laurence for your precious notes.

In my strudy and at the first step, I am intersting to 2 quantities: energy
gap and the magnetic moment.

I am using 3 methods which are the GGA+U, mBJ and EECE and I want to know
the effect of the exchange energy on these 2 quantities through these 3
methods.

I want also to know which one is suitable for the charge transfer insulator.

I need more guides for my study

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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[Wien] regarding on-site screen parameter Ueff

[Dr. K. C. Bhamu]

Dear Wie2k members,

For the response of reviewers comments, I have to do DFT+U calculation for
2H-AgAlO2 for Ag.

I did mBJ in paper and the band gap is in acceptable error (+/_2).

I took Ueff=6eV from a scientific report paper and performed calculations
with varying Ueff (from 5.0eV to 9eV including 6.0eV).

The direct band gap is oscillating between 2.929 to 2.934 eV (which is
almost constant).
The indirect band gap is showing quite variation ranging between 1.88eV to
2.02eV  for Ueff (5.0 to 9.0eV).

I stuck on the indirect band gap behavior of 2H-AhAlo2 (hexagonal).

*My query is: *How much Ueff we can take (keeping in mind that in a paper
of scientific report, the authors have reported optimized value of
Ueff=6.0eV)?

below are my results;

Ueff(eV)   Indire_Eg(eV) Dir_Eg(eV)   >> J is taken zero for all
5 1.887 2.93018
5.5 1.906 2.93084
6 1.923 2.92931
6.5 1.926 2.9345
7 1.956 2.92945
8 1.989 2.9296
9 2.026 2.93402


Sincerely

Bhamu
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Re: [Wien] [second time query] overestimated band gap by PBE

[Peter Blaha]

The total energy is not variational with respect to the number of 
k-points, i.e. a lower total energy does not mean a better calculation 
when you compare 2 k-meshes. Clearly the 1000k calculation should be better.


PS: The size of the basis set is variational: a larger RKmax has to give 
you a lower energy.


PPS: As mentioned before, the GAP without spin-orbit is a meaningless 
number and you should NEVER say that the calculation which gives for the 
wrong reason the experimental gap is the "better" calculation.


Am 23.11.2016 um 13:15 schrieb Dr. K. C. Bhamu:

Dear Prof Peter,

Please comment of my query when you get time:This is in the queue on my
previous query regarding CH3NH3PbI3:


I used two strategy and got different results:


The experimental band gap is 1.67 eV for orthorhombic lead halide
perovskite.

I ran two cases (with PBE);
1. with 1000 k, div: ( 11  7 11) and "min -j 'run_lapw -p -I -NI -i
120 *-ec *0.1 *-ec * 0.0001 -fc 1
2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p -I -NI
-i 120 *-ec * 0.0001 *-ec * 0.0005 -fc 2'

-ec switch is used twice instead of ec and cc (it is by mistake)
In case 2 with less k-points and normal scf criteria (-ec 0.0001 -ec
0.0005 -fc 2), I got minimized ENE than case 1. But the band gap is good
from case 1.


Results:

1. GAP 1.687 eV,FER: 0.1030934295, ENE: -339059.11079128
2. GAP  1.777 eV,   FER: 0.1004906191, ENE: -339059.12432403

You see that band gap is in the error of /+- 0.01eV.

*[* next i tried with

1. with 1000 k, div: ( 11  7 11) and "min -j 'run_lapw -p -I -NI -i 120
-ec 0.1 _-cc_ 0.0001 -fc 1   >> second -ec is replaced by -cc
2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p -I -NI -i
120 -ec 0.0001 _-cc _ 0.0005 -fc 2'  ***>> second -ec is replaced by
-cc*
*
*and nothing happened scf immediately got exit and the structure was
already optimized]*



I did nothing special, just reduced rmt (5% and further rmt of "I"
was reduced by 0.02).
/_Please correct me what is wrong here. Because usually PBE always
underestimates the experimental band gap._/

Kind regards
Bhamu




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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] [second time query] sorry for my last email regarding "overestimated band gap by PBE" it was already answered by Prof. Xavier

[Dr. K. C. Bhamu]

Dear Prof. Xavier

I could not see your reply (it was in spam).

I got the point.

Thank you very much Prof. Xavier and Gavin

Cheers!!!


Bhamu


On Wed, Nov 23, 2016 at 4:15 AM, Dr. K. C. Bhamu 
wrote:

> Dear Prof Peter,
>
> Please comment of my query when you get time:This is in the queue on my
> previous query regarding CH3NH3PbI3:
>
>>
>> I used two strategy and got different results:
>>
>>
>> The experimental band gap is 1.67 eV for orthorhombic lead halide
>> perovskite.
>>
>> I ran two cases (with PBE);
>> 1. with 1000 k, div: ( 11  7 11) and "min -j 'run_lapw -p -I -NI -i 120 *-ec
>> *0.1 *-ec * 0.0001 -fc 1
>> 2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p -I -NI -i 120 
>> *-ec
>> * 0.0001 *-ec * 0.0005 -fc 2'
>>
> -ec switch is used twice instead of ec and cc (it is by mistake)
> In case 2 with less k-points and normal scf criteria (-ec 0.0001 -ec
> 0.0005 -fc 2), I got minimized ENE than case 1. But the band gap is good
> from case 1.
>
>
> Results:
>
> 1. GAP 1.687 eV,FER: 0.1030934295, ENE: -339059.11079128
> 2. GAP  1.777 eV,   FER: 0.1004906191, ENE: -339059.12432403
>
> You see that band gap is in the error of /+- 0.01eV.
>
>
>
>
> *[* next i tried with 1. with 1000 k, div: ( 11  7 11) and "min -j
> 'run_lapw -p -I -NI -i 120 -ec 0.1 -cc 0.0001 -fc 1   >> second -ec is
> replaced by -cc 2. with 400 k, div: (  8  5  8)   and   min -j 'run_lapw -p
> -I -NI -i 120 -ec 0.0001 -cc 0.0005 -fc 2'  *
> *>> second -ec is replaced by -cc*
> *and nothing happened scf immediately got exit and the structure was
> already optimized]*
>
>>
>>
>> I did nothing special, just reduced rmt (5% and further rmt of "I" was
>> reduced by 0.02).
>> *Please correct me what is wrong here. Because usually PBE always
>> underestimates the experimental band gap.*
>>
>> Kind regards
>> Bhamu
>>
>
>
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