Re: [Wien] proper k-points for Nd

[Victor Zenou]

Dear ciao Gerhard I assumed ferromagnetic structure. I didn't try afm. I
got MMTOT=~16, while experiments show ~3.5. So I probably should try afm. By
the way, there is a way for me to skip that Nd calculations and still get
what I basically looking for, which enthalpy of formation. But now I'm very
interested to know what went wrong, also to avoid that in the future. Victor

‫בתאריך יום ו׳, 18 בינו׳ 2019 ב-10:40 מאת ‪Fecher, Gerhard‬‏ <‪
fec...@uni-mainz.de‬‏>:‬

> Dear Viktor,
> what magnetic order are you assuming at the start ?
>
> I remember that afm with Nd1 (0,0,0) up and Nd2 (1/3,2/3,1/4) dn was
> converging but there was always a small difference in the magnetic moments
> even with FSM
>
> 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
> Laurence Marks [l-ma...@northwestern.edu]
> Gesendet: Donnerstag, 17. Januar 2019 22:57
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] proper k-points for Nd
>
> Dear Viktor,
>
> Let me add something about large RMTs. I have noticed in the past that, in
> general,  the gradient at the RMT calculated from both sides (x RMTCheck)
> is very similar, e.g.
>
> Atom   1 O| RMT Charge   0.489 Grad   0.690 | Step Charge  0.00136,
> 0.0 Gradient   0.2655, -0.2655 O
>
> The last two numbers should sum to almost zero. However, with very large
> RMTs they can deviate from this, particularly when the gradient is small. I
> think this leads to anomalies at the RMT. (Peter would say that the
> linearization is breaking down with an inadequate basis set, or something
> similar.) Reducing the RMTs generally avoids this.
>
> While it is true that larger RMTs are "better" in terms of speed for a
> single iteration, slightly smaller RMTs which may take longer for a single
> iteration but are more stable so require fewer iterations can be nett
> faster. Speed is not the same as stability and convergence, and often they
> oppose each other. (Think about the tradeoff with condenser aperture size:
> smaller is more coherent but more drift...)
>
> N.B., are you really sure that the Nd distances are that large?
>
> On Thu, Jan 17, 2019 at 3:31 PM Peter Blaha  > wrote:
> RMTs:  Make sure that you choose RMTs, which can be used in all
> elemental solids, but the same should also be used in your compound.
>
> Yes, you can use very large RMTs if you follow the recommendations
> during init_lapw:
> Use HDLOs for f and (as L.Marks mentioned) probably d.
> Use lvns=6 (or 8) in case.in1
>
> For a difficult system (and Nd with partially occupied 5f electrons is
> definitely a difficult systems), scf convergence can be more difficult.
> Thus, as mentioned before, use both -ec and -cc (at least 0.001;
> eventually a better cc is difficult to reach. Often you may need MORE
> than the default max of 40 scf cycles. So when runsp_lapw stops, make
> sure it does not stop beucause of the 40 it limits.
> Clearly, your energies with :dis=0.2 are wrong.
>
> For the compound but also the elements, make sure to use "consistent
> RKMAX" values.
> If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
> RKMAX=8, than   Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
> Nd with 8*2.7/2.3
>
> Am 17.01.2019 um 21:19 schrieb Victor Zenou:
> > Dear Lauri
> > Thanks for your answer
> > I used only energy convergence criteria (10^-4). Still the charge
> > convergence was between 0.006 and 0.2 e.
> > The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> > to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> > to make the calculations as fast as possible. I plan to check a phases
> > in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> > Victor
> >
> >
> >
> > ‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬‏
> > <‪l-ma...@northwestern.edu  l-ma...@northwestern.edu>‬‏>:‬
> >
> > With such large RMT you certainly need HDLO for Nd, perhaps both d &
> > f. I would not want to use such large RMTs.
> >
> > Have you checked that the charge convergence is good?
> >
> > _
> > 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  >
> >
> > On Thu, Jan 17, 2019, 03:04 Victor Zenou  
> > 

Re: [Wien] proper k-points for Nd

[Victor Zenou]

Hi LDM

The unit cell of Nd is hexagonal, space group *P63/mmc*  (#194), Pearson
Symbol: hP4 with lattice parameters: a= 3.659(3), c= 3.659(3) according to
B.J.Beaudry, P.E. Palmer, "The Lattice parameters of La, Ce, Pr, Nd, Sm, Eu
AND Yb", J. Less-Common Metals, 34 (1974) 225 - 231.

The interatomic distances are 3.628A to 3.659A. So yes, these are large
distances.

I can use smaller RMT for Nd and/or HDLOs.

Why do I need the same RMT of element when comparing different phases with
that element?

Victor



‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:58 מאת ‪Laurence Marks‬‏ <‪
l-ma...@northwestern.edu‬‏>:‬

> Dear Viktor,
>
> Let me add something about large RMTs. I have noticed in the past that, in
> general,  the gradient at the RMT calculated from both sides (x RMTCheck)
> is very similar, e.g.
>
> Atom   1 O| RMT Charge   0.489 Grad   0.690 | Step Charge  0.00136,
> 0.0 Gradient   0.2655, -0.2655 O
>
> The last two numbers should sum to almost zero. However, with very large
> RMTs they can deviate from this, particularly when the gradient is small. I
> think this leads to anomalies at the RMT. (Peter would say that the
> linearization is breaking down with an inadequate basis set, or something
> similar.) Reducing the RMTs generally avoids this.
>
> While it is true that larger RMTs are "better" in terms of speed for a
> single iteration, slightly smaller RMTs which may take longer for a single
> iteration but are more stable so require fewer iterations can be nett
> faster. Speed is not the same as stability and convergence, and often they
> oppose each other. (Think about the tradeoff with condenser aperture size:
> smaller is more coherent but more drift...)
>
> N.B., are you really sure that the Nd distances are that large?
>
> On Thu, Jan 17, 2019 at 3:31 PM Peter Blaha 
> wrote:
>
>> RMTs:  Make sure that you choose RMTs, which can be used in all
>> elemental solids, but the same should also be used in your compound.
>>
>> Yes, you can use very large RMTs if you follow the recommendations
>> during init_lapw:
>> Use HDLOs for f and (as L.Marks mentioned) probably d.
>> Use lvns=6 (or 8) in case.in1
>>
>> For a difficult system (and Nd with partially occupied 5f electrons is
>> definitely a difficult systems), scf convergence can be more difficult.
>> Thus, as mentioned before, use both -ec and -cc (at least 0.001;
>> eventually a better cc is difficult to reach. Often you may need MORE
>> than the default max of 40 scf cycles. So when runsp_lapw stops, make
>> sure it does not stop beucause of the 40 it limits.
>> Clearly, your energies with :dis=0.2 are wrong.
>>
>> For the compound but also the elements, make sure to use "consistent
>> RKMAX" values.
>> If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
>> RKMAX=8, than   Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
>> Nd with 8*2.7/2.3
>>
>> Am 17.01.2019 um 21:19 schrieb Victor Zenou:
>> > Dear Lauri
>> > Thanks for your answer
>> > I used only energy convergence criteria (10^-4). Still the charge
>> > convergence was between 0.006 and 0.2 e.
>> > The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
>> > to 5.4 which is much lower than 6.856. Usually large RMT is preferred
>> > to make the calculations as fast as possible. I plan to check a phases
>> > in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
>> > Victor
>> >
>> >
>> >
>> > ‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬‏
>> > <‪l-ma...@northwestern.edu ‬‏>:‬
>> >
>> > With such large RMT you certainly need HDLO for Nd, perhaps both d &
>> > f. I would not want to use such large RMTs.
>> >
>> > Have you checked that the charge convergence is good?
>> >
>> > _
>> > 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 <
>> http://www.numis.northwestern.edu>
>> >
>> > On Thu, Jan 17, 2019, 03:04 Victor Zenou > >  wrote:
>> >
>> > Hi
>> > Here is updated question:
>> >
>> > Dear Wien2k users
>> >
>> > I'm using wien2k version 17.1 installed on Ubunto 18.04.
>> >
>> > I need to calculate the enthalpy of formation of few
>> > intermetallic phases that include Nd. For that element I used
>> > RMT=2.7 a.u. and RMT*Kmax=8.5 for spin-polarization calculations
>> > via GGA-PBE. I didn't try spin-orbit coupling. Yet.
>> >
>> > The first stage is to choose proper k-points, which will give
>> > accurate results (I used 1x10^-4 Ryd for energy convergence) on
>> > one hand, but on the other hand won't be expensive in terms of
>> > computing time.
>> >
>> > I noticed that there are large energy fluctuations (1x10^-2 Ryd;
>> > which are 2 order of magnitude higher than the energy a

Re: [Wien] proper k-points for Nd

[Victor Zenou]

Thanks Peter The calculation was terminated for me when energy convergence
was achieved. As a default I used 240 instead of 40 cycles. I'm repeating
the few of these calculations with charge convergence 0.001. When I get
sense of it, I will try HDLOs as LDM suggested. For all phases including
Al, having the lowest RMT, I used RMT*Kmax=7. For Ti I used 7.5 and for Nd
I used 8.5, as 7/2.3~7.5/2.5~8.5/2.7.

Why I choose so large RMT for Nd? I just followed the recommendations
appearing in Wien2k website (How to select RMT radii): In order to make the
calculations as fast as possible, choose the radii as large as possible,
but consider possible structural changes ….

Also: "atoms with d (f) states may be 20 (30)% larger" …..

I have to mention that in the past I never use RMT larger than 2.5. But now
as I have 6-7 phases, I wanted to expedite my calculations.

Victor

‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:31 מאת ‪Peter Blaha‬‏ <‪
pbl...@theochem.tuwien.ac.at‬‏>:‬

> RMTs:  Make sure that you choose RMTs, which can be used in all
> elemental solids, but the same should also be used in your compound.
>
> Yes, you can use very large RMTs if you follow the recommendations
> during init_lapw:
> Use HDLOs for f and (as L.Marks mentioned) probably d.
> Use lvns=6 (or 8) in case.in1
>
> For a difficult system (and Nd with partially occupied 5f electrons is
> definitely a difficult systems), scf convergence can be more difficult.
> Thus, as mentioned before, use both -ec and -cc (at least 0.001;
> eventually a better cc is difficult to reach. Often you may need MORE
> than the default max of 40 scf cycles. So when runsp_lapw stops, make
> sure it does not stop beucause of the 40 it limits.
> Clearly, your energies with :dis=0.2 are wrong.
>
> For the compound but also the elements, make sure to use "consistent
> RKMAX" values.
> If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
> RKMAX=8, than   Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
> Nd with 8*2.7/2.3
>
> Am 17.01.2019 um 21:19 schrieb Victor Zenou:
> > Dear Lauri
> > Thanks for your answer
> > I used only energy convergence criteria (10^-4). Still the charge
> > convergence was between 0.006 and 0.2 e.
> > The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> > to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> > to make the calculations as fast as possible. I plan to check a phases
> > in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> > Victor
> >
> >
> >
> > ‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬‏
> > <‪l-ma...@northwestern.edu ‬‏>:‬
> >
> > With such large RMT you certainly need HDLO for Nd, perhaps both d &
> > f. I would not want to use such large RMTs.
> >
> > Have you checked that the charge convergence is good?
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Gyorgi
> > www.numis.northwestern.edu 
> >
> > On Thu, Jan 17, 2019, 03:04 Victor Zenou  >  wrote:
> >
> > Hi
> > Here is updated question:
> >
> > Dear Wien2k users
> >
> > I'm using wien2k version 17.1 installed on Ubunto 18.04.
> >
> > I need to calculate the enthalpy of formation of few
> > intermetallic phases that include Nd. For that element I used
> > RMT=2.7 a.u. and RMT*Kmax=8.5 for spin-polarization calculations
> > via GGA-PBE. I didn't try spin-orbit coupling. Yet.
> >
> > The first stage is to choose proper k-points, which will give
> > accurate results (I used 1x10^-4 Ryd for energy convergence) on
> > one hand, but on the other hand won't be expensive in terms of
> > computing time.
> >
> > I noticed that there are large energy fluctuations (1x10^-2 Ryd;
> > which are 2 order of magnitude higher than the energy accuracy
> > (defined by convergence criterion), even when I went to 15,000
> > k-points. Here is a list of energy as function of k-points:
> >
> > K-points  IBZ  E [Ryd]
> >
> >   100   8-77040.4692
> >
> >   500 38-77040.4780
> >
> > 100081-77040.5062
> >
> > 2000120  -77040.5061
> >
> > 3000208  -77040.4391
> >
> > 4000244  -77040.4699
> >
> > 5000280  -77040.4878
> >
> > 7500455  -77040.4707
> >
> > 1  540  -77040.4881
> >
> > 15000  840  -77040.4694
> >
> > I would be happy to get an idea what could have gone wrong.
> >
> > Best regards, Victor
> >
> >
> >
> > ‫בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת ‪Victor Zenou‬‏
> > <‪za...@post.bgu.ac.il ‬‏>:‬
> >
> 

Re: [Wien] proper k-points for Nd

[Victor Zenou]

Thanks LDM and FT
I'm repeating these calculations for Nd adding cc 0.001
Victor

‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-23:02 מאת <‪t...@theochem.tuwien.ac.at‬‏>:‬

> Hi,
>
> If :DIS at the end of the calculation is in the
> range 0.006-0.2, then it's huge. Do the calculations
> with "-cc 0.0001".
>
> FT
>
> On Thursday 2019-01-17 21:19, Victor Zenou wrote:
>
> >Date: Thu, 17 Jan 2019 21:19:31
> >From: Victor Zenou 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: Re: [Wien] proper k-points for Nd
> >
> >Dear Lauri
> >Thanks for your answer
> >I used only energy convergence criteria (10^-4). Still the charge
> convergence was between 0.006 and 0.2 e.
> >The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> to make the
> >calculations as fast as possible. I plan to check a phases in Al-Ti-Nd
> and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> >Victor
> >
> >
> >
> >‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬ <‪
> l-ma...@northwestern.edu‬>:‬
> >  With such large RMT you certainly need HDLO for Nd, perhaps both d
> & f. I would not want to use such large RMTs.
> >
> >Have you checked that the charge convergence is good?
> >
> >_
> >Professor Laurence Marks
> >"Research is to see what everybody else has seen, and to think what
> nobody else has thought", Albert Szent-Gyorgi
> >www.numis.northwestern.edu
> >
> >On Thu, Jan 17, 2019, 03:04 Victor Zenou  >  Hi
> >Here is updated question:
> >
> >Dear Wien2k users
> >
> >I'm using wien2k version 17.1 installed on Ubunto 18.04.
> >
> >I need to calculate the enthalpy of formation of few intermetallic phases
> that include Nd. For that element I used RMT=2.7 a.u. and RMT*Kmax=8.5 for
> >spin-polarization calculations via GGA-PBE. I didn't try spin-orbit
> coupling. Yet.
> >
> >The first stage is to choose proper k-points, which will give accurate
> results (I used 1x10^-4 Ryd for energy convergence) on one hand, but on the
> >other hand won't be expensive in terms of computing time.
> >
> >I noticed that there are large energy fluctuations (1x10^-2 Ryd; which
> are 2 order of magnitude higher than the energy accuracy (defined by
> >convergence criterion), even when I went to 15,000 k-points. Here is a
> list of energy as function of k-points:
> >
> >K-points  IBZ  E [Ryd]
> >
> > 100   8-77040.4692
> >
> > 500 38-77040.4780
> >
> >100081-77040.5062
> >
> >2000120  -77040.5061
> >
> >3000208  -77040.4391
> >
> >4000244  -77040.4699
> >
> >5000280  -77040.4878
> >
> >7500455  -77040.4707
> >
> >1  540  -77040.4881
> >
> >15000  840  -77040.4694
> >
> >
> >
> >I would be happy to get an idea what could have gone wrong.
> >
> >Best regards, Victor
> >
> >
> >
> >‫בתאריך יום ד׳, 16 בינו׳ 2019 ב-13:59 מאת ‪Victor Zenou‬ <‪
> za...@post.bgu.ac.il‬>:‬
> >
> >  Dear Wien2k users
> >
> >  I'm using wien2k version 17.1 installed on Ubunto 18.04.
> >
> >  As a part of investigation of intermetallic phases in Al-Ti-Nd
> system, I need to calculate the enthalpy of formation of few phases in
> >  that system. For that purpose, I start calculating enthalpy (equal
> to energy at 0K) for each element and phase at their optimal relaxed
> >  state.  I used spin-polarization calculations. (GGA-PBE) As advised
> in Wien2k website I used the same RMT for each elements: 2.3, 2.5
> >  and 2.7 a.u. for Al, Ti and Nd, respectively. Also proper RMT*Kmax
> (7.5 to Ti, 8.5 to Nd and 7.0 for the rest).
> >
> >  The first stage is to choose proper k-points, which give you
> accurate results (I used 1x10^-4 Ryd for energy convergence) on one hand,
> >  but also some save computing time.
> >
> >  The calculation for all elements and phases went OK, but Nd. From
> certain k-points the energy fluctuated between 2 values (differed by
> >  1x10^-2). Attach a list of energy as function of k-points:
> >
> >  K-points  IBZ  E [Ryd]
> >
> >   100   8-77040.4692
> >
> >   500 38-77040.4780
> >
> >  100081-77040.5062
> >
> >  2000120  -77040.5061
> >
> >  3000208  -77040.4391
> >
> >  4000244  -77040.4699
> >
> >  5000280  -77040.4878
> >
> >  7500455  -77040.4707
> >
> >  1  540  -77040.4881
> >
> >  15000  840  -77040.4694
> >
> >
> >
> >  I tried to get smart and did volume optimization using 4000
> k-points, later 5000 k-points. I got strange results.
> >
> >  I would be happy to get an idea what could have gone wrong.
> >
> >  I didn't try spin-orbit coupling
> >
> >  Best regards, Victor
> >
> >
> >
> >
> >
> >___
> >Wien mailing list
> >Wien@zeus.theochem.tuwien

Re: [Wien] proper k-points for Nd

[Fecher, Gerhard]

Dear Viktor,
what magnetic order are you assuming at the start ?

I remember that afm with Nd1 (0,0,0) up and Nd2 (1/3,2/3,1/4) dn was converging 
but there was always a small difference in the magnetic moments even with FSM

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 Laurence 
Marks [l-ma...@northwestern.edu]
Gesendet: Donnerstag, 17. Januar 2019 22:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] proper k-points for Nd

Dear Viktor,

Let me add something about large RMTs. I have noticed in the past that, in 
general,  the gradient at the RMT calculated from both sides (x RMTCheck) is 
very similar, e.g.

Atom   1 O| RMT Charge   0.489 Grad   0.690 | Step Charge  0.00136, 0.0 
Gradient   0.2655, -0.2655 O

The last two numbers should sum to almost zero. However, with very large RMTs 
they can deviate from this, particularly when the gradient is small. I think 
this leads to anomalies at the RMT. (Peter would say that the linearization is 
breaking down with an inadequate basis set, or something similar.) Reducing the 
RMTs generally avoids this.

While it is true that larger RMTs are "better" in terms of speed for a single 
iteration, slightly smaller RMTs which may take longer for a single iteration 
but are more stable so require fewer iterations can be nett faster. Speed is 
not the same as stability and convergence, and often they oppose each other. 
(Think about the tradeoff with condenser aperture size: smaller is more 
coherent but more drift...)

N.B., are you really sure that the Nd distances are that large?

On Thu, Jan 17, 2019 at 3:31 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
RMTs:  Make sure that you choose RMTs, which can be used in all
elemental solids, but the same should also be used in your compound.

Yes, you can use very large RMTs if you follow the recommendations
during init_lapw:
Use HDLOs for f and (as L.Marks mentioned) probably d.
Use lvns=6 (or 8) in case.in1

For a difficult system (and Nd with partially occupied 5f electrons is
definitely a difficult systems), scf convergence can be more difficult.
Thus, as mentioned before, use both -ec and -cc (at least 0.001;
eventually a better cc is difficult to reach. Often you may need MORE
than the default max of 40 scf cycles. So when runsp_lapw stops, make
sure it does not stop beucause of the 40 it limits.
Clearly, your energies with :dis=0.2 are wrong.

For the compound but also the elements, make sure to use "consistent
RKMAX" values.
If you use: Al Ti Nd (2.3,2.5,2.7) and for your compound you use
RKMAX=8, than   Al should be done with RKMAX=8, Ti with RKmax=8*2.5/2.3,
Nd with 8*2.7/2.3

Am 17.01.2019 um 21:19 schrieb Victor Zenou:
> Dear Lauri
> Thanks for your answer
> I used only energy convergence criteria (10^-4). Still the charge
> convergence was between 0.006 and 0.2 e.
> The nearest neighbor distance is 6.856 a.u, I used RMT=2.7 a.u., summed
> to 5.4 which is much lower than 6.856. Usually large RMT is preferred
> to make the calculations as fast as possible. I plan to check a phases
> in Al-Ti-Nd and I chose RMT equal to 2.3, 2.5 and 2.7 respectively.
> Victor
>
>
>
> ‫בתאריך יום ה׳, 17 בינו׳ 2019 ב-11:16 מאת ‪Laurence Marks‬‏
> <‪l-ma...@northwestern.edu 
> >‬‏>:‬
>
> With such large RMT you certainly need HDLO for Nd, perhaps both d &
> f. I would not want to use such large RMTs.
>
> Have you checked that the charge convergence is good?
>
> _
> 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 
>
> On Thu, Jan 17, 2019, 03:04 Victor Zenou 
> mailto:za...@post.bgu.ac.il>
> > wrote:
>
> Hi
> Here is updated question:
>
> Dear Wien2k users
>
> I'm using wien2k version 17.1 installed on Ubunto 18.04.
>
> I need to calculate the enthalpy of formation of few
> intermetallic phases that include Nd. For that element I used
> RMT=2.7 a.u. and RMT*Kmax=8.5 for spin-polarization calculations
> via GGA-PBE. I didn't try spin-orbit coupling. Yet.
>
> The first stage is to choose proper k-points, which will give
> accurate results (I used 1x10^-4 Ryd for energy convergence) on
> one hand, bu

[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
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