Re: [Wien] SOC value \zeta
I'm afraid, you have to hack the code.
In SRC_lapwso checkout the routines:
hmsec.F (see comments at the top) and
garadme.f
The latter calculates the radial matrix elements in hexl, but this is a
4 dim array (hexl(0:lomax,nato,2,9)) and you have to figure out what
you want.
Regards
Am 21.08.2023 um 20:33 schrieb Samolyuk, German D. via Wien:
Dear Gerhard,
Thank your for detailed answer.
If I understand it correctly the SOC part is introduced to the
hamiltonian as
(1)
following the expression for wave function phi (2.4 in the manual)
|phi_k(r)> = \sum_{L} [A_{L, k}u_L(r) + B_{L, k}{\dot u_L(r)}] Y_L
the expression (1) is naturally calculated as sum of four contributions
and the first one has
\int dr u_L(r) \zeta u_L'(r). Again if I understand it correctly this
integral is calculated in the code and it's the value I'm interested in.
Best,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
*From:* Wien on behalf of
Fecher, Gerhard
*Sent:* Friday, August 18, 2023 4:13 AM
*To:* A Mailing list for WIEN2k users
*Subject:* [EXTERNAL] Re: [Wien] SOC value \zeta
Dear German,
as mentioned by Peter
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM&e=
<https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM&e=>
one may use the potential to estimate the spin-orbit coupling strength.
That is one may find the average of 1/r dV/dr by integration over space,
taking care that the potential is not spherical (as in a free atom) and
thus depends not just on r but also on theta and phi.
(potential files from lapw0: spherical part: case.vsp and non-spherical
part: case.vns., check the mesh and if they contain V or r*V !)
- Care has to be taken on the singularity at the nucleus (r=0) as
mentioned previously, check r_0 !
- But which space do you take for the integration in case you have
different atoms ?
the muffin tin spheres or some Bader basins ?
This is also the problem when 'estimating' so called site specific
magnetic moments,
the 'size' of the individual atoms in compounds is not known a priori !
To calculate you have to understand the wave functions in
FPLAPW
as mentioned by Peter in
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg22739.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_E&e=
<https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg22739.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_E&e=>
Note that the wave functions (of the valence electrons) are k-dependent
This you see from the spin orbit splitting of the bands that depends on
the direction in k-space.
Maybe you also think too much in atomic physics, where the spin orbit
splitting does not depend k or any direction.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Samolyuk, German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 17. August 2023 17:43
An: A Mailing list for WIEN2k users
Cc: Samolyuk, German D.
Betreff: Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the
hamiltonian resulting in eigenvalues and eigenvectors in case of added
SOC and calculated using basis of wf obtained in no SOC case. The
<(\sigma * l)> part I can calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather
Re: [Wien] SOC value \zeta
Dear Gerhard,
Thank your for detailed answer.
If I understand it correctly the SOC part is introduced to the hamiltonian as
(1)
following the expression for wave function phi (2.4 in the manual)
|phi_k(r)> = \sum_{L} [A_{L, k}u_L(r) + B_{L, k}{\dot u_L(r)}] Y_L
the expression (1) is naturally calculated as sum of four contributions and the
first one has
\int dr u_L(r) \zeta u_L'(r). Again if I understand it correctly this integral
is calculated in the code and it's the value I'm interested in.
Best,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
From: Wien on behalf of Fecher,
Gerhard
Sent: Friday, August 18, 2023 4:13 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
Dear German,
as mentioned by Peter
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM&e=
one may use the potential to estimate the spin-orbit coupling strength.
That is one may find the average of 1/r dV/dr by integration over space,
taking care that the potential is not spherical (as in a free atom) and thus
depends not just on r but also on theta and phi.
(potential files from lapw0: spherical part: case.vsp and non-spherical part:
case.vns., check the mesh and if they contain V or r*V !)
- Care has to be taken on the singularity at the nucleus (r=0) as mentioned
previously, check r_0 !
- But which space do you take for the integration in case you have different
atoms ?
the muffin tin spheres or some Bader basins ?
This is also the problem when 'estimating' so called site specific magnetic
moments,
the 'size' of the individual atoms in compounds is not known a priori !
To calculate you have to understand the wave functions in FPLAPW
as mentioned by Peter in
https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg22739.html&d=DwIGaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR&s=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_E&e=
Note that the wave functions (of the valence electrons) are k-dependent
This you see from the spin orbit splitting of the bands that depends on the
direction in k-space.
Maybe you also think too much in atomic physics, where the spin orbit splitting
does not depend k or any direction.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 17. August 2023 17:43
An: A Mailing list for WIEN2k users
Cc: Samolyuk, German D.
Betreff: Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the hamiltonian
resulting in eigenvalues and eigenvectors in case of added SOC and calculated
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can
calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather don't hack the code 🙂.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are
Re: [Wien] SOC value \zeta
Dear German,
as mentioned by Peter
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html
one may use the potential to estimate the spin-orbit coupling strength.
That is one may find the average of 1/r dV/dr by integration over space,
taking care that the potential is not spherical (as in a free atom) and thus
depends not just on r but also on theta and phi.
(potential files from lapw0: spherical part: case.vsp and non-spherical part:
case.vns., check the mesh and if they contain V or r*V !)
- Care has to be taken on the singularity at the nucleus (r=0) as mentioned
previously, check r_0 !
- But which space do you take for the integration in case you have different
atoms ?
the muffin tin spheres or some Bader basins ?
This is also the problem when 'estimating' so called site specific magnetic
moments,
the 'size' of the individual atoms in compounds is not known a priori !
To calculate you have to understand the wave functions in FPLAPW
as mentioned by Peter in
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22739.html
Note that the wave functions (of the valence electrons) are k-dependent
This you see from the spin orbit splitting of the bands that depends on the
direction in k-space.
Maybe you also think too much in atomic physics, where the spin orbit splitting
does not depend k or any direction.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Donnerstag, 17. August 2023 17:43
An: A Mailing list for WIEN2k users
Cc: Samolyuk, German D.
Betreff: Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the hamiltonian
resulting in eigenvalues and eigenvectors in case of added SOC and calculated
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can
calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather don't hack the code 🙂.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
Check the manual how to have the orbital moments printed.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge N
Re: [Wien] SOC value \zeta
Gerhard,
I wanted to know , i.e. part added to the hamiltonian
resulting in eigenvalues and eigenvectors in case of added SOC and calculated
using basis of wf obtained in no SOC case. The <(\sigma * l)> part I can
calculate from density matrix output.
Gavin,
Thank you, the references help, but I'd rather don't hack the code 🙂.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
From: Wien on behalf of Fecher,
Gerhard
Sent: Thursday, August 17, 2023 2:23 AM
To: A Mailing list for WIEN2k users
Subject: [EXTERNAL] Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
Check the manual how to have the orbital moments printed.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
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SEARCH the MAILING-LIST at:
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Re: [Wien] SOC value \zeta
I don't understand the question,
what do you like to know, \zeta (proportional to 1/r dV/dr) for each atom or
the orbital moment (m_l) for each atom ?
The r dependence tells you already that there is no single value for 'zeta =
zeta(r)'
SO is calculated directly from dV/dr which is not printed somewhere, however
for a pure Coulomb potential (Z/r) it depends on the ordinal number Z of the
atom,
This explains why the spin orbit interaction is stronger for 'heavier' atoms.
|1/r dV/dr| becomes large in the vicinity of the nucleus (infinity at r=0) for
all atoms.
This explains why the spin-orbit splitting is large for core level (the larger
the closer they are (in average) to the nucleus) and small for semi-core or
valence level, as these electrons are in average farer away from the nucleus.
Check the manual how to have the orbital moments printed.
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 Physics
Johannes Gutenberg - University
55099 Mainz
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Samolyuk,
German D. via Wien [wien@zeus.theochem.tuwien.ac.at]
Gesendet: Mittwoch, 16. August 2023 23:20
An: wien@zeus.theochem.tuwien.ac.at
Cc: Samolyuk, German D.
Betreff: [Wien] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
___
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] SOC value \zeta
In addition: The orbital momet can be obtained by lapwdm. See UG.
Am 17.08.2023 um 06:41 schrieb Gavin Abo:
Should it helpful to you, below is something I came across when
searching in some of my old notes on WIEN2k.
*5/7/2016 WIEN2k Notes*
WIEN2k articles on the 'artificial' adjustment of the spin orbit
coupling strength, xi, using the speed of light, c (i.e., xi ∝ c^-2):
C. Zeng, et al., "Linear magnetization dependence of the intrinsic
anomalous Hall effect", http://arxiv.org/abs/cond-mat/0606354v1
Y. Yao, et al., "First Principles Calculation of Anomalous Hall
Conductivity in Ferromagnetic bcc Fe",
http://arxiv.org/abs/cond-mat/0307337v2
Hso = xi*(S dot L)
where
xi = hbar/(2*M*c^2)*1/r*dV/dr [
http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf
(equation 28) ]
Spin orbit coupling strength is not an external WIEN2k input [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06559.html ] or output parameter [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html ].
Hack Method 1:
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08972.html
Hack Method 2:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12321.html
Kind Regards,
Gavin
WIEN2k user
On 8/16/2023 3:20 PM, Samolyuk, German D. via Wien wrote:
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is
to analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation
in wien2K it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital
moment?
I cant find it in output files and was not able to find following
discussion in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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Re: [Wien] SOC value \zeta
Should it helpful to you, below is something I came across when
searching in some of my old notes on WIEN2k.
*5/7/2016 WIEN2k Notes*
WIEN2k articles on the 'artificial' adjustment of the spin orbit
coupling strength, xi, using the speed of light, c (i.e., xi ∝ c^-2):
C. Zeng, et al., "Linear magnetization dependence of the intrinsic
anomalous Hall effect", http://arxiv.org/abs/cond-mat/0606354v1
Y. Yao, et al., "First Principles Calculation of Anomalous Hall
Conductivity in Ferromagnetic bcc Fe",
http://arxiv.org/abs/cond-mat/0307337v2
Hso = xi*(S dot L)
where
xi = hbar/(2*M*c^2)*1/r*dV/dr [
http://www.wien2k.at/reg_user/textbooks/novak_lecture_on_spinorbit.pdf
(equation 28) ]
Spin orbit coupling strength is not an external WIEN2k input [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06559.html
] or output parameter [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09672.html
].
Hack Method 1:
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08972.html
Hack Method 2:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12321.html
Kind Regards,
Gavin
WIEN2k user
On 8/16/2023 3:20 PM, Samolyuk, German D. via Wien wrote:
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is
to analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation
in wien2K it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital
moment?
I cant find it in output files and was not able to find following
discussion in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)___
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] SOC value \zeta
Dear colleagues,
I'm running wien2k version WIEN2K_19_LI on linux cluster. The goal is to
analyze magnetic anisotropy energy in YCo_5 intermetallic.
As it was explained in few presentation discussing SOC implementation in wien2K
it's added in following form
\zeta ({\vec \sigma}{\vec l}), where \zeta = 1/(2Mc^2) 1/r^2 dV/dr.
Question: is it possible to output value \zeta for each atom, orbital moment?
I cant find it in output files and was not able to find following discussion
in archive.
Thank you,
German
Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
___
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
