Re: [Wien] Question about ELAST

[Peter Blaha]

Hi,

One guess: The energy changes are very small. It might be,that the 
default convergence  (-ec 0.0001) is not sufficient to give energies 
with the required accuracy.


Rerun the scripts, but increase the convergence parameter in the 
run_lapw statements.


PS: When you have 5 data points and make a polynomial fit of order 4, 
the fit must go through the data points giving RMS=0. But this does NOT 
mean that your calculations are ok.


Trust more a 3rd order fit !!!


Am 24.03.2017 um 11:47 schrieb 長谷泉:

Dear Wien2k Users,


Hello, I have a question about ELAST, which calculates the elastic
constants for cubic lattice.

I made a test calculation for NaCl (fcc). I used default settings
(#k=1000, Vxc=PBE, RKmax=7.0, rmt=2.5 for Na and Cl).

And I used the default values for eos/tetra/rhomb.job .


For eos I got reasonable value (B_cal=29.7GPa while B_exp=24.4GPa).
However, for tet and rhomb  I got very abnormal values. I obtained
unphysical C44<0, while C44_exp=12.6GPa.


Especially for tet, E(x) is too soft, not harmonic, and even not symmetric.

I show tetra.output as follows:


Polynomial fit or tetragonal strain done

A RMS of 0.203369E-12 was achieved using a polynome of degree :  4


At volume=301.07 bohr^3

C11-C12 is: 0.62 a.u or 0.915 GPa


 Strain   energy  dE

0.00675692  -1248.135736  0.227374E-12

0.01370014  -1248.135102  0.227374E-12

   -0.0019  -1248.135686  0.227374E-12

   -0.00657965  -1248.135568  0.227374E-12

   -0.01298805  -1248.135200  0.00E+00


I changed the lattice constant slightly, and for P~0.1GPa I got almost
the same result.



As for MgO which has the same crystal structure with NaCl, I obtained
almost the same values as the UsersGuide by T.Charpin, 12th July 2001.


Any kind of help will be greatly appreciated.


Best Regards,



Izumi Hase

National Institute of Advanced Industrial Science and Technology (AIST),
Japan


tel: 029-861-5147  fax: 029-861-5569

e-mail:   i.h...@aist.go.jp




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--
--
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
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Re: [Wien] Calculation of Ueff

[karima Physique]

Thank you very much for your detailed response.

2017-03-28 3:48 GMT+02:00 Gavin Abo :

> The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1
> calculation taking about 36 cycles [2,3].  N.B. [4], this is with 2.00 and
> not 20.3 in case.in1.  I believe the 20.3 in the paper may be a
> typographical error. At the bottom of [1], there is the statement:
>
> Usually, it is better to just set the d energy 2-4 Ry above the Fermi
> level.
>
> The Fermi level is not known when starting the calculation, but a small
> value of about 0 is likely a reasonable assumption.  So let Fermi level =
> 0.  Taking the lower value of 2 Ry from the statement above.  So took 2.00
> for case.in1.  I think the Fermi level obtained after the calculation was
> about 0.5. If you round that down, it becomes zero.  So it seems the 0 was
> likely an okay starting assumption.
>
> I suspect 1 k-point and 5 RKmax wouldn't be used if it was a proper
> calculation, but the paper is an example such that it was likely chosen for
> speed [5].
>
> For example, it looks like 100 k-points and 5.7 RKmax (instead of 1
> k-point and 5 RKmax) were used in G. K. H. Madsen and P. Novak calculation
> for Fe3O4 [6].
>
> Keep in mind that the Ueff values obtained from the Constrained method are
> known to be of questionable accuracy [7].
>
> Rather than your two choices below, it is better to do convergence tests
> [8-12].
>
> [1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
> [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14460.html
> [3] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
> [4] https://en.wikipedia.org/wiki/Nota_bene
> [5] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg15593.html
> [6] https://arxiv.org/abs/cond-mat/0412560v1
> [7] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg12429.html
> [8] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg15596.html
> [9] http://wien2k-algerien1970.blogspot.com/2016/08/kpoint-
> convergence-test.html
> [10] https://www.beilstein-journals.org/bjnano/content/
> supplementary/2190-4286-2-45-S1.pdf
> [11] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg01700.html
> [12] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg08186.html
>
> On 3/27/2017 9:50 AM, karima Physique wrote:
>
> Thank you for your answer but i I noticed that Ueff is very sensitive with
> the change of RKmax and Kpoint it is for this I evoked this subject abd
>  for example
> For K = 1 and RKmax 5 i found Ueff = 3.6 eV
> But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV
>
> 5.4 and 3.6 are relatively far
>
> What I really ask is that the choice of one point is it mandatory? (as is
> indicated in the paper of G. K. H. Madsen and P. Novak) or else I have to
> force these parameters (a large number of Kpoint and rkmax> 7) which of
> these two choices is good
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Calculation of Ueff

[Gavin Abo]

The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1 
calculation taking about 36 cycles [2,3].  N.B. [4], this is with 2.00 
and not 20.3 in case.in1.  I believe the 20.3 in the paper may be a 
typographical error. At the bottom of [1], there is the statement:


Usually, it is better to just set the d energy 2-4 Ry above the Fermi level.

The Fermi level is not known when starting the calculation, but a small 
value of about 0 is likely a reasonable assumption.  So let Fermi level 
= 0.  Taking the lower value of 2 Ry from the statement above.  So took 
2.00 for case.in1.  I think the Fermi level obtained after the 
calculation was about 0.5. If you round that down, it becomes zero.  So 
it seems the 0 was likely an okay starting assumption.


I suspect 1 k-point and 5 RKmax wouldn't be used if it was a proper 
calculation, but the paper is an example such that it was likely chosen 
for speed [5].


For example, it looks like 100 k-points and 5.7 RKmax (instead of 1 
k-point and 5 RKmax) were used in G. K. H. Madsen and P. Novak 
calculation for Fe3O4 [6].


Keep in mind that the Ueff values obtained from the Constrained method 
are known to be of questionable accuracy [7].


Rather than your two choices below, it is better to do convergence tests 
[8-12].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
[2] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14460.html
[3] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

[4] https://en.wikipedia.org/wiki/Nota_bene
[5] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15593.html

[6] https://arxiv.org/abs/cond-mat/0412560v1
[7] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12429.html
[8] 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15596.html
[9] 
http://wien2k-algerien1970.blogspot.com/2016/08/kpoint-convergence-test.html
[10] 
https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf
[11] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01700.html
[12] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08186.html


On 3/27/2017 9:50 AM, karima Physique wrote:
Thank you for your answer but i I noticed that Ueff is very sensitive 
with the change of RKmax and Kpoint it is for this I evoked this 
subject abd  for example

For K = 1 and RKmax 5 i found Ueff = 3.6 eV
But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV

5.4 and 3.6 are relatively far

What I really ask is that the choice of one point is it mandatory? (as 
is indicated in the paper of G. K. H. Madsen and P. Novak) or else I 
have to force these parameters (a large number of Kpoint and rkmax> 7) 
which of these two choices is good
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Re: [Wien] Calculation of Ueff

[karima Physique]

Thank you for your answer but i I noticed that Ueff is very sensitive with
the change of RKmax and Kpoint it is for this I evoked this subject abd
 for example
For K = 1 and RKmax 5 i found Ueff = 3.6 eV
But For K = 100 Points and RKmax 8.5 i found Ueff = 5.4 eV

5.4 and 3.6 are relatively far

What I really ask is that the choice of one point is it mandatory? (as is
indicated in the paper of G. K. H. Madsen and P. Novak) or else I have to
force these parameters (a large number of Kpoint and rkmax> 7) which of
these two choices is good?

2017-03-27 17:08 GMT+02:00 Fecher, Gerhard :

> you should increase the number of k points (and/or rmtkmax) until the U
> value does not change any longer within the limit that you set yourself
> (say 0.1 eV)
> that is what we call convergence.
>
> .. and as Laurence told, you should remember that you are doing an
> approximation to estimate some value
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 16:53
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Calculation of Ueff
>
> Indeed, the calculation converges quickly when I use 100 points with rkmax
> 8 with an iteration number that does not exceed 25 but with one point the
> number of iteration exceeds 100. In your opinion I take 100 points or one
> point as indicated in the paper of G. K. H. Madsen and P. Novak?
>
> thank you in advance
>
> 2017-03-27 16:25 GMT+02:00 Fecher, Gerhard  c...@uni-mainz.de>>:
> "The two calculations converged but with more than 100 iteration (bad
> convergence)"
> ==> did you start them from scratch ? Try to run a calculation with the
> unchanged inputs (regular setting of electron occupation)
> then use the converged potential to run the calculations with
> changed input files, (I checked some of my old calculations, it never took
> more than 20-25 cycles)
>
> you also may increase the number of k-points (plane waves) and rerun the
> calculation with the preconverged charge densities.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von karima Physique [
> physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 15:41
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Calculation of Ueff
>
> thank you very much Prof.Laurence Marks for your answer.
>
> 2017-03-27 15:33 GMT+02:00 Laurence Marks  mailto:l-ma...@northwestern.edu> ma...@northwestern.edu>>>:
> Many years ago I did some tests of the method in that paper. I remember
> that the value for Ueff one gets does depend a bit upon the parameters
> used, e.g. RKMAX, RMTs, k-points. This is not really a surprise, and the
> value of RKMAX 5 in the original paper was probably a compromise for speed;
> larger RKMAX will localize the electrons more inside the RMTs.
>
> I would suggest that you use parameters representative of what you will
> use in your +U calculations for the estimation of the +U value.
>
> And, always remember that what you are doing is estimating the value for
> an approximate correction of the exchange-correlation potential for use in
> your computational experiments. It is not truly ab-initio, it is a
> heuristic approach.
>
> On Mon, Mar 27, 2017 at 8:20 AM, karima Physique <
> physique.kar...@gmail.com physique.kar...@gmail.com>> wrote:
> Thank you for your answer,
>
> The two calculations converged but with more than 100 iteration (bad
> convergence)
>  But in the paper presented by G. K. H. Madsen and P. Novak, they used a
> single point and a value of RKmax = 5,
> Can I force the calculation to 1000 Point for example and RKmax = 8.
>
> 2017-03-27 8:16 GMT+02:00 Fecher, Gerhard  

Re: [Wien] Calculation of Ueff

[Fecher, Gerhard]

you should increase the number of k points (and/or rmtkmax) until the U value 
does not change any longer within the limit that you set yourself (say 0.1 eV)
that is what we call convergence.

.. and as Laurence told, you should remember that you are doing an 
approximation to estimate some value

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima 
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 16:53
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculation of Ueff

Indeed, the calculation converges quickly when I use 100 points with rkmax 8 
with an iteration number that does not exceed 25 but with one point the number 
of iteration exceeds 100. In your opinion I take 100 points or one  point as 
indicated in the paper of G. K. H. Madsen and P. Novak?

thank you in advance

2017-03-27 16:25 GMT+02:00 Fecher, Gerhard 
>:
"The two calculations converged but with more than 100 iteration (bad 
convergence)"
==> did you start them from scratch ? Try to run a calculation with the 
unchanged inputs (regular setting of electron occupation)
then use the converged potential to run the calculations with changed 
input files, (I checked some of my old calculations, it never took more than 
20-25 cycles)

you also may increase the number of k-points (plane waves) and rerun the 
calculation with the preconverged charge densities.

Ciao
Gerhard

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


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

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von karima Physique 
[physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 15:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculation of Ueff

thank you very much Prof.Laurence Marks for your answer.

2017-03-27 15:33 GMT+02:00 Laurence Marks 
>>:
Many years ago I did some tests of the method in that paper. I remember  that 
the value for Ueff one gets does depend a bit upon the parameters used, e.g. 
RKMAX, RMTs, k-points. This is not really a surprise, and the value of RKMAX 5 
in the original paper was probably a compromise for speed; larger RKMAX will 
localize the electrons more inside the RMTs.

I would suggest that you use parameters representative of what you will use in 
your +U calculations for the estimation of the +U value.

And, always remember that what you are doing is estimating the value for an 
approximate correction of the exchange-correlation potential for use in your 
computational experiments. It is not truly ab-initio, it is a heuristic 
approach.

On Mon, Mar 27, 2017 at 8:20 AM, karima Physique 
>>
 wrote:
Thank you for your answer,

The two calculations converged but with more than 100 iteration (bad 
convergence)
 But in the paper presented by G. K. H. Madsen and P. Novak, they used a single 
point and a value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.

2017-03-27 8:16 GMT+02:00 Fecher, Gerhard 
>>:
your calciulataion is not converged with respect to the number of k-points 
and/or plane waves, is it ?

Ciao
Gerhard

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


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

Von: Wien 

Re: [Wien] Calculation of Ueff

[Fecher, Gerhard]

"The two calculations converged but with more than 100 iteration (bad 
convergence)"
==> did you start them from scratch ? Try to run a calculation with the 
unchanged inputs (regular setting of electron occupation)
then use the converged potential to run the calculations with changed 
input files, (I checked some of my old calculations, it never took more than 
20-25 cycles)

you also may increase the number of k-points (plane waves) and rerun the 
calculation with the preconverged charge densities.

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima 
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 15:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculation of Ueff

thank you very much Prof.Laurence Marks for your answer.

2017-03-27 15:33 GMT+02:00 Laurence Marks 
>:
Many years ago I did some tests of the method in that paper. I remember  that 
the value for Ueff one gets does depend a bit upon the parameters used, e.g. 
RKMAX, RMTs, k-points. This is not really a surprise, and the value of RKMAX 5 
in the original paper was probably a compromise for speed; larger RKMAX will 
localize the electrons more inside the RMTs.

I would suggest that you use parameters representative of what you will use in 
your +U calculations for the estimation of the +U value.

And, always remember that what you are doing is estimating the value for an 
approximate correction of the exchange-correlation potential for use in your 
computational experiments. It is not truly ab-initio, it is a heuristic 
approach.

On Mon, Mar 27, 2017 at 8:20 AM, karima Physique 
> wrote:
Thank you for your answer,

The two calculations converged but with more than 100 iteration (bad 
convergence)
 But in the paper presented by G. K. H. Madsen and P. Novak, they used a single 
point and a value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.

2017-03-27 8:16 GMT+02:00 Fecher, Gerhard 
>:
your calciulataion is not converged with respect to the number of k-points 
and/or plane waves, is it ?

Ciao
Gerhard

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


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

Von: Wien 
[wien-boun...@zeus.theochem.tuwien.ac.at]
 im Auftrag von karima Physique 
[physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 02:09
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculation of Ueff

Dear Wien2k users,


I used the method described by G. K. H. Madsen and P. Novak but I found two 
different values of Ueff when I changed the number of K-point and RKmax

For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV

Do I use one point only ? otherwise I want to know why I had this difference
___
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--
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: 

Re: [Wien] Calculation of Ueff

[Laurence Marks]

Many years ago I did some tests of the method in that paper. I remember
 that the value for Ueff one gets does depend a bit upon the parameters
used, e.g. RKMAX, RMTs, k-points. This is not really a surprise, and the
value of RKMAX 5 in the original paper was probably a compromise for speed;
larger RKMAX will localize the electrons more inside the RMTs.

I would suggest that you use parameters representative of what you will use
in your +U calculations for the estimation of the +U value.

And, always remember that what you are doing is estimating the value for an
approximate correction of the exchange-correlation potential for use in
your computational experiments. It is not truly ab-initio, it is a
heuristic approach.

On Mon, Mar 27, 2017 at 8:20 AM, karima Physique 
wrote:

> Thank you for your answer,
>
> The two calculations converged but with more than 100 iteration (bad
> convergence)
>  But in the paper presented by G. K. H. Madsen and P. Novak, they used a
> single point and a value of RKmax = 5,
> Can I force the calculation to 1000 Point for example and RKmax = 8.
>
> 2017-03-27 8:16 GMT+02:00 Fecher, Gerhard :
>
>> your calciulataion is not converged with respect to the number of
>> k-points and/or plane waves, is it ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> 
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> 
>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
>> karima Physique [physique.kar...@gmail.com]
>> Gesendet: Montag, 27. März 2017 02:09
>> An: wien@zeus.theochem.tuwien.ac.at
>> Betreff: [Wien] Calculation of Ueff
>>
>> Dear Wien2k users,
>>
>>
>> I used the method described by G. K. H. Madsen and P. Novak but I found
>> two different values of Ueff when I changed the number of K-point and RKmax
>>
>> For K=1 Point and RKmax 5 i found Ueff=3.6 eV
>> but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
>>
>> Do I use one point only ? otherwise I want to know why I had this
>> difference
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>> 
>>
>
>


-- 
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] Calculation of Ueff

[karima Physique]

Thank you for your answer,

The two calculations converged but with more than 100 iteration (bad
convergence)
 But in the paper presented by G. K. H. Madsen and P. Novak, they used a
single point and a value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.

2017-03-27 8:16 GMT+02:00 Fecher, Gerhard :

> your calciulataion is not converged with respect to the number of k-points
> and/or plane waves, is it ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
> Physique [physique.kar...@gmail.com]
> Gesendet: Montag, 27. März 2017 02:09
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: [Wien] Calculation of Ueff
>
> Dear Wien2k users,
>
>
> I used the method described by G. K. H. Madsen and P. Novak but I found
> two different values of Ueff when I changed the number of K-point and RKmax
>
> For K=1 Point and RKmax 5 i found Ueff=3.6 eV
> but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
>
> Do I use one point only ? otherwise I want to know why I had this
> difference
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Discontinuity in Seebeck coefficient

[Nacir GUECHI]

Hi. 
I think that behavior refers to no doping case, i.e: (limit between doped and 
undoped cases).
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Lundi 27 mars 2017 13h51, "elsa...@alumni.uv.es"  
a écrit :
 

 Dear Wien2k users,
I was calculating the transport properties for 2D material. In my results when 
I represented the seebeck coeffecient as a function of the chemical potential, 
I found discontinuty in the seebeck coefficient as I have many zero values for 
it at different value of the chemical potentials. I don't know if this 
behaviour is normal or may be I have a problem in the calculation. I attached 
in this message the shape of the curve for the case to be able to see it. 
Best regards
Ana
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[Wien] Bug for DFT+U in WIEN2k_16

[Peter Blaha]

Dear Wien2k users,

Unfortunately there is a severe bug for DFT+U (or EECE) in WIEN2k_16.

It concerns all cases, where you have for your correlated atom(s) (eg. 
Fe in Fe3O4)


MULT > 1

Calculations with MULT=1  (eg. the standard AFM-NiO case) are not 
affected. Also calculations with spin-orbit coupling are not affected.


The error is in the new SRC_lapw2 code, which calculates in WIEN2k_16 
the case.dmatup/dn files (instead of lapwdm in previous versions).


A corrected version of lapw2 is on the web and I include also the 3 
corrected subroutines, which can be put into SRC_lapw2, replacing the 
old versions. Recomile withmake all; and copy the lapw2, lapw2c 
(lapw2_mpi, lapw2c_mpi) files down  (cp lapw2 ..), ...


Sorry for the inconvenience.

Peter Blaha
--

  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
--
  SUBROUTINE P3SPLT (ALM,BLM,clm,MULT,UENORM,num,coord,dmat)
!   
! DECOMPOSITION OF P CHARGE IN PX,PY,PZ 
!   
  use param
  USE charp
  use lo
  IMPLICIT REAL*8 (A-H,O-Z)

  COMPLEX*16   ALM,BLM,clm,CSUMa,csumb,csumc
  DIMENSION  ALM((lmax2+1)*(lmax2+1)),BLM((lmax2+1)*(lmax2+1))
!old  DIMENSIONcLM((lmax2+1)*(lmax2+1))
  DIMENSIONcLM((LMAX2+1)*(LMAX2+1),NUME,nloat)
  complex*16 dmat(2:4,2:4,nume)
  CHARACTER*5 COORD 
  integerjlo,jlop,i,j
!-  
! new (and reversed) definitions for p-x and p-y (6.2.89, Blaha)
!
!old  ipip=max(ilo(1),1)
  SQRT2=SQRT(2.D0)  
  CSUMa=(ALM(4)-ALM(2))/SQRT2
  CSUMb=(bLM(4)-bLM(2))/SQRT2
  APX(num)=APX(num)+CSUMa*CONJG(CSUMa)*100.D0/MULT
  BPX(num)=BPX(num)+CSUMb*CONJG(CSUMb)*UENORM*100.D0/MULT
  do jlo=1,ilo(1)
 CSUMc=(cLM(4,num,jlo)-cLM(2,num,jlo))/SQRT2
 do jlop=1,ilo(1)
cPX(num)=cPX(num)+((cLM(4,num,jlop)-cLM(2,num,jlop))/SQRT2)*CONJG(CSUMc)*100.D0/MULT
 enddo
 caPX(num)=caPX(num)+CSUMc*CONJG(CSUMa)*pi12lo(jlo,1)*100.D0/MULT
 acPX(num)=acPX(num)+CSUMa*CONJG(CSUMc)*pi12lo(jlo,1)*100.D0/MULT
 cbPX(num)=cbPX(num)+CSUMc*CONJG(CSUMb)*pe12lo(jlo,1)*100.D0/MULT
 bcPX(num)=bcPX(num)+CSUMb*CONJG(CSUMc)*pe12lo(jlo,1)*100.D0/MULT
  enddo
!   
  CSUMa=(ALM(4)+ALM(2))/SQRT2
  CSUMb=(bLM(4)+bLM(2))/SQRT2
  APy(num)=APy(num)+CSUMa*CONJG(CSUMa)*100.D0/MULT
  BPy(num)=BPy(num)+CSUMb*CONJG(CSUMb)*UENORM*100.D0/MULT
  do jlo=1,ilo(1)
 CSUMc=(cLM(4,num,jlo)+cLM(2,num,jlo))/SQRT2
 do jlop=1,ilo(1)
cPy(num)=cPy(num)+((cLM(4,num,jlop)+cLM(2,num,jlop))/SQRT2)*CONJG(CSUMc)*100.D0/MULT
 enddo
 caPy(num)=caPy(num)+CSUMc*CONJG(CSUMa)*pi12lo(jlo,1)*100.D0/MULT
 acPy(num)=acPy(num)+CSUMa*CONJG(CSUMc)*pi12lo(jlo,1)*100.D0/MULT
 cbPy(num)=cbPy(num)+CSUMc*CONJG(CSUMb)*pe12lo(jlo,1)*100.D0/MULT
 bcPy(num)=bcPy(num)+CSUMb*CONJG(CSUMc)*pe12lo(jlo,1)*100.D0/MULT
  enddo
!   
  APZ(num)=APZ(num)+ALM(3)*CONJG(ALM(3))*100.D0/MULT 
  BPZ(num)=BPZ(num)+BLM(3)*CONJG(BLM(3))*UENORM*100.D0/MULT
  do jlo=1,ilo(1)
 do jlop=1,ilo(1)
cPZ(num)=cPZ(num)+cLM(3,num,jlop)*CONJG(cLM(3,num,jlo))*100.D0/MULT
 enddo
 caPz(num)=caPz(num)+Clm(3,num,jlo)*CONJG(alm(3))*pi12lo(jlo,1)*100.D0/MULT
 acPz(num)=acPz(num)+alm(3)*CONJG(Clm(3,num,jlo))*pi12lo(jlo,1)*100.D0/MULT
 cbPz(num)=cbPz(num)+Clm(3,num,jlo)*CONJG(blm(3))*pe12lo(jlo,1)*100.D0/MULT
 bcPz(num)=bcPz(num)+blm(3)*CONJG(Clm(3,num,jlo))*pe12lo(jlo,1)*100.D0/MULT
  enddo
  do i=2,4
 do j=2,4
dmat(i,j,num)=dmat(i,j,num) + (alm(j)*conjg(alm(i))+ &
  blm(j)*conjg(blm(i))*uenorm)/mult
do jlo=1,ilo(1)
   dmat(i,j,num)=dmat(i,j,num) + &
   (alm(j)*conjg(clm(i,num,jlo))*pi12lo(jlo,1)+clm(j,num,jlo)*conjg(alm(i))*pi12lo(jlo,1)+ &
   

Re: [Wien] Calculation of Ueff

[Fecher, Gerhard]

your calciulataion is not converged with respect to the number of k-points 
and/or plane waves, is it ?

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima 
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 02:09
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculation of Ueff

Dear Wien2k users,


I used the method described by G. K. H. Madsen and P. Novak but I found two 
different values of Ueff when I changed the number of K-point and RKmax

For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV

Do I use one point only ? otherwise I want to know why I had this difference
___
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