date:20191106

Re: [Wien] Volume optimization

2019-11-06 Thread prasad jayasena

 Thank you Dr. Gerhard and Marks

I am waiting for your file and meanwhile I will try your procedure.

With regards 
Prasad
 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

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 [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: 
www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-06 Thread Oleg Rubel

Dear All,

thank you for the comments and suggestions. It was a silly mistake on
our end + rigid instructions in the tutorial I made:

1) The structure referred to as "no RMT reduction" was not 0% reduction
at all (as Peter guessed). It was initialized with

init_lapw -b -vxc 13 -rkmax 7 -numk 300
instead of the tutorial recommendation
init_lapw -b -vxc 13 -red 3 -rkmax 7 -numk 300
leading to R(Ta)=R(As)=2 bohr. There is in fact a lot of interstitial
space between MT radii and still no core leakage.

2) Because of significantly smaller RMTs compared to the tutorial, the
Kmax also changed significantly causing a large change in the Fermi
energy. The resultant Fermi energy becomes 0.917 Ry vs 0.801 Ry in the
tutorial. Since the band structure is plotted within a narrow energy
window +/- 1 eV, we saw the adjacent low-energy part of the same band
structure.

Thank you all for the help once again!

Best regards
Oleg

On 2019-11-05 14:00, Peter Blaha wrote:

Dear Oleg,

I cannot reproduce this.

Using RMTs of 2.5 /2.38 (this is what setrmt gives without any
reduction) I get basically the same band structure as yours with reduction.

Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO
effect would only be taken partly into account.

Am 05.11.2019 um 18:40 schrieb Oleg Rubel:

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean
(no warnings). There are very tiny changes in RMTs when going from
0.5% to 0% reduction.

Best regards
Oleg

On 11/5/2019 11:43 AM, Laurence Marks wrote:
Remember, SOC is only within the RMTs, see
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf

N.B., if the RMTs are too large you may also have leakage. For
instance, with NiO (for instance) if too large an RMT is used for the
Ni the O 2p states can leak into the Ni RMT which can lead to
anomalies with +U or -eece.

On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel > wrote:

Dear Wien2k Community,

I compute the band structure of TaAs. The steps are set in the
tutorial
file "TaAs topological.pdf" available via the download link
below. In

the tutorial, I recommended a 3% RMT reduction even though the
structural relaxation is not intended. With this settings, it is
possible to get the band structure (see file "with-SOC.pdf"),
which is

very similar to the literature.

However, if the RMT redirection is skipped during initialization
(RMT
redirection = 0), the band structure transforms drastically (see
file
"with-SOC.pdf"). It seems that the value of the gap between
spheres is

not important. It is important to have it (even 0.5% is OK).
Interestingly, the presence of a gap between MT spheres affects the
band
structure only when SOC is present. The band structure is _not_
sensitive to the presence of a gap between MT spheres without SOC
(see

file "without-SOC.pdf").

As far as I understand, the wave function is continuous in the value
and
slope at the interface between MT region and the interstitial (plane
wave) region. Perhaps, this condition is not fulfilled in the point
where two MT spheres touch each other? What I do not understand
is why

it has such profound consequences only with SOC? Any thought will be
appreciated.

Thank you in advance.

Best regards
Oleg

Files download link (avalable for 7 days):
https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY=

-- Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web:
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Re: [Wien] Volume optimization

2019-11-06 Thread Fecher, Gerhard

Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
  x symmetso # -c 
  cp case.struct_so case.struct
  cp caseclm_so ...
  ...
  runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

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 [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

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

2019-11-06 Thread Laurence Marks

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
wrote:

> Dear wien2k community
>
> Is it possible to do a volume optimization with SOC added? I tried adding
> -so in the optimize.job , but it crashed.
>
> Thank you
>
> Prasad
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>


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

2019-11-06 Thread prasad jayasena

Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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Re: [Wien] Volume optimization

Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Volume optimization

Re: [Wien] Volume optimization

[Wien] Volume optimization

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