Re: [Wien] SOC value \zeta

[Peter Blaha]

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=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM=
 
<https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg09672.html=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM=>
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=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_E=
 
<https://urldefense.us/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg22739.html=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_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 R

Re: [Wien] SOC value \zeta

[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=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=UIakgS3uhi68CwcKv4g46tpXC0-ZvZ8f_A2rVPjmMdM=
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=DwIGaQ=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4=OsbEKiRMVyoB6JJ9cR0TBU0G3VtOXEqJhXaWmGQ8ribakT8R1LoQvMUNDI4mByuR=wUyUKaXnqM6OAq2CDj8BVF5eGvoneLd5IH_t4pv1N_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 (in average) to the nucleus) and small for semi-core or 
valence level, as these electrons are in average farer away from the nucleus.

C

Re: [Wien] SOC value \zeta

[Fecher, Gerhard]

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 National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138

Re: [Wien] SOC value \zeta

[Samolyuk, German D. via Wien]

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
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SEARCH the MAILING-LIST at:  
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Re: [Wien] SOC value \zeta

[Fecher, Gerhard]

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

[Peter Blaha]

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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--
--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] SOC value \zeta

[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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[Wien] SOC value \zeta

[Samolyuk, German D. via Wien]

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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Re: [Wien] SOC+sp problems

[Peter Blaha]

spin-orbit includes of course everything.

Maybe your internal field is in opposite direction ("negative 
spin-moment" on that atom).


I would need more info what you have done and how you got the information.

Am 5/17/22 um 15:44 schrieb Ruoshi Jiang:

Dear experts and users,

I am a little confused about the SOC + spin polarized case. If the SOC 
treatment is like the quantum mechanics, the Zeeman effect will split 
the energy level from p3/2 to  -3/2, -1/2, 1/2, 3/2(the energy from low 
level to high level) when I put the field to (0 0 1) direction.


However, I got the reverse result,  the p3/2 split to  3/2, 1/2, -1/2, 
-3/2(low energy to high energy).


So what’s the treatment of wien2k package about the SOC + sp case. Is 
the sp only have the effect on the spin part without including the 
orbital part like the Zeeman term?


Looking forward to your reply.

Best Regards,

Rossie


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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
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[Wien] SOC+sp problems

[Ruoshi Jiang]

Dear experts and users,

I am a little confused about the SOC + spin polarized case. If the SOC 
treatment is like the quantum mechanics, the Zeeman effect will split the 
energy level from p3/2 to  -3/2, -1/2, 1/2, 3/2(the energy from low level to 
high level) when I put the field to (0 0 1) direction. 
However, I got the reverse result,  the p3/2 split to  3/2, 1/2, -1/2, -3/2(low 
energy to high energy). 

So what’s the treatment of wien2k package about the SOC + sp case. Is the sp 
only have the effect on the spin part without including the orbital part like 
the Zeeman term?

Looking forward to your reply.

Best Regards,
Rossie

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Re: [Wien] SOC Error

[Peter Blaha]

From what you tell us it happens only from time to time (sometimes it 
runs through ?) and most importantly, this case.energysoup_21 file is 
really not present, although the corresponding outputso_21 file seems to 
be complete and with proper time stamp ???


This seems to be a NFS problem due to the very many parallel jobs, i.e. 
your NFS cannot handle the many parallel requests.


a) Use OMP_NUM_THREAD=2 (or 4) and reduce the number of k-parallel jobs 
by 2 (4)


b) Reduce the number of k-parallel jobs further, if you still have problems.

PS: I assume, you use the most recent version of WIEN2k ?

On 10/3/19 1:16 PM, Paresh Rout wrote:

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email 
but found your reply in wien archive.


After doing cat *error. I found the following error message
  'LAPW2' - can't open unit: 30
  'LAPW2' -        filename: Lu2NiIrO6.energysoup_21
**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the 
working directory. I followed the procedure i.e first ran GGA+U 
calculation which successfully ended and then initialized the SOC 
interactively (initso_lapw). Please find case.day file

attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout > wrote:



Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in
between SCF calculation (around 9th or 10th cycle) as below.

 >   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in
parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command  
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara

-up -c -so uplapw2.def   failed

 >   stop error

  Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa

3231-WS13



This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or 
have received this message in error, please notify me immediately and 
delete this message from your computer system. Any unauthorized use or 
distribution is prohibited. Please consider the environment before 
printing this email.


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--

  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
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Re: [Wien] SOC Error

[Paresh Rout]

And there is also a std.err file which gives a message as
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
cat: case.normsoup_21: No such file or directory
cat: case.normsodn_21: No such file or directory
FERMI - Error



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Thu, Oct 3, 2019 at 5:13 PM Paresh Rout  wrote:

> Hi,
> This is the message found in the std.out file
>
> The job 11236734 is running on nid0[1035-1038]
> cleaning /lustre/project/k1361/Projects_Paresh/.New_projects
> in cycle 2ETEST: .37772516   CTEST: .038764
>
> >   stop error
>
> Paresh
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
>
> On Thu, Oct 3, 2019 at 2:16 PM Paresh Rout 
> wrote:
>
>> Dear Prof. Marks:
>>
>> Thank you for your reply. Unfortunately, I did not receive your email but
>> found your reply in wien archive.
>>
>> After doing cat *error. I found the following error message
>>  'LAPW2' - can't open unit: 30
>>
>>  'LAPW2' -filename: Lu2NiIrO6.energysoup_21
>>
>> **  testerror: Error in Parallel LAPW2
>> 
>> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
>> working directory. I followed the procedure i.e first ran GGA+U calculation
>> which successfully ended and then initialized the SOC interactively
>> (initso_lapw). Please find case.day file
>> attached below. Kindly let me know if anything needs to be done.
>>
>>
>> Best regards,
>> Paresh
>>
>>
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>>
>> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout 
>> wrote:
>>
>>>
>>> Dear all,
>>> I am doing SOC calculation in wien2k_17. I am getting some error in
>>> between SCF calculation (around 9th or 10th cycle) as below.
>>>
>>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>>> **  LAPW2 crashed!
>>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>>> error: command
>>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>>> -c -so uplapw2.def   failed
>>>
>>> >   stop error
>>>
>>>  Could you please help me out with this?
>>>
>>> Best regards,
>>> Paresh
>>>
>>>
>>>
>>> Paresh Chandra Rout
>>> Postdoctoral Researcher
>>> King Abdullah University of Science and Technology (KAUST)
>>> Thuwal 23955-6900
>>> Kingdom of Saudi Arabia
>>> Mobile: +966 565671754
>>> Email address: paresh.r...@kaust.edu.sa
>>> 3231-WS13
>>>
>>

-- 

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Re: [Wien] SOC Error

[Paresh Rout]

Hi,
This is the message found in the std.out file

The job 11236734 is running on nid0[1035-1038]
cleaning /lustre/project/k1361/Projects_Paresh/.New_projects
in cycle 2ETEST: .37772516   CTEST: .038764

>   stop error

Paresh

Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Thu, Oct 3, 2019 at 2:16 PM Paresh Rout  wrote:

> Dear Prof. Marks:
>
> Thank you for your reply. Unfortunately, I did not receive your email but
> found your reply in wien archive.
>
> After doing cat *error. I found the following error message
>  'LAPW2' - can't open unit: 30
>
>  'LAPW2' -filename: Lu2NiIrO6.energysoup_21
>
> **  testerror: Error in Parallel LAPW2
> 
> and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
> working directory. I followed the procedure i.e first ran GGA+U calculation
> which successfully ended and then initialized the SOC interactively
> (initso_lapw). Please find case.day file
> attached below. Kindly let me know if anything needs to be done.
>
>
> Best regards,
> Paresh
>
>
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
>
> On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout 
> wrote:
>
>>
>> Dear all,
>> I am doing SOC calculation in wien2k_17. I am getting some error in
>> between SCF calculation (around 9th or 10th cycle) as below.
>>
>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>> **  LAPW2 crashed!
>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>> error: command
>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>> -c -so uplapw2.def   failed
>>
>> >   stop error
>>
>>  Could you please help me out with this?
>>
>> Best regards,
>> Paresh
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>

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Re: [Wien] SOC Error

[Gavin Abo]

Is there any traceback in the standard output to the terminal or to the 
standard output file (if using a queue system)?


In other words a message similar to the "forrtl: severe (24): 
end-of-file during read, unit 30" in the post at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15535.html 
].


Still seems like there isn't enough information to tell what the cause 
of it is.


Might be from the compiler used to compile WIEN2k.  There were many I/O 
issues encountered by users that used the Intel 2016, 2017 and 2018 
versions [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html 
].


It might also be due to one of the many spin orbit bugs that were found 
and fixed since the WIEN2k 17.1 version [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19074.html 
], but you would need to try the same calculation from the beginning 
using the latest WIEN2k version to see if fixes the problem or not.


Another possibility might be that the node ran out of memory due to the 
known memory leak [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html 
].


There are other possibilities such as network or disk space issues [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15536.html 
].


On 10/3/2019 5:16 AM, Paresh Rout wrote:

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email 
but found your reply in wien archive.


After doing cat *error. I found the following error message
 'LAPW2' - can't open unit: 30
 'LAPW2' -        filename: Lu2NiIrO6.energysoup_21
**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in 
the working directory. I followed the procedure i.e first ran GGA+U 
calculation which successfully ended and then initialized the SOC 
interactively (initso_lapw). Please find case.day file

attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout > wrote:



Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error
in between SCF calculation (around 9th or 10th cycle) as below.

>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in
parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara
-up -c -so uplapw2.def   failed

>   stop error

 Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa

3231-WS13



This message and its contents, including attachments are intended 
solely for the original recipient. If you are not the intended 
recipient or have received this message in error, please notify me 
immediately and delete this message from your computer system. Any 
unauthorized use or distribution is prohibited. Please consider the 
environment before printing this email.
___
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Re: [Wien] SOC Error

[Paresh Rout]

Dear Prof. Marks:

Thank you for your reply. Unfortunately, I did not receive your email but
found your reply in wien archive.

After doing cat *error. I found the following error message
 'LAPW2' - can't open unit: 30

 'LAPW2' -filename: Lu2NiIrO6.energysoup_21

**  testerror: Error in Parallel LAPW2

and found that the file *Lu2NiIrO6.energysoup_21* does not exist in the
working directory. I followed the procedure i.e first ran GGA+U calculation
which successfully ended and then initialized the SOC interactively
(initso_lapw). Please find case.day file
attached below. Kindly let me know if anything needs to be done.


Best regards,
Paresh





Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13


On Wed, Oct 2, 2019 at 4:26 PM Paresh Rout  wrote:

>
> Dear all,
> I am doing SOC calculation in wien2k_17. I am getting some error in
> between SCF calculation (around 9th or 10th cycle) as below.
>
> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
> error: command
> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
> -c -so uplapw2.def   failed
>
> >   stop error
>
>  Could you please help me out with this?
>
> Best regards,
> Paresh
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>

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case.dayfile
Description: Binary data
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Re: [Wien] SOC Error

[Lyudmila Dobysheva]

On 10/2/2019 7:26 AM, Paresh Rout wrote:

between SCF calculation (around 9th or 10th cycle) as below.
>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
Look in the file case.scf2_XX, there can be some info like QTL-B VALUE, 
:WARN at the end.
It is useful also to make this last wrong cycle in not-parallel mode, 
then the diagnostic is a bit clearer.


Best wishes
Lyudmila Dobysheva
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Re: [Wien] SOC Error

[Gavin Abo]

There have been several fixes and improvements to WIEN2k for spin orbit 
calculations since version 17.1 as seen in the updates list:


http://susi.theochem.tuwien.ac.at/reg_user/updates/

It is likely highly recommended to use the WIEN2k 19.1 as well as apply 
the fixes described in the mailing list archive.


I have the mailing list links to the spin orbit fixes (for init_so_lapw 
and hfpara_lapw) listed in the README at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

On 10/2/2019 7:26 AM, Paresh Rout wrote:


Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in 
between SCF calculation (around 9th or 10th cycle) as below.


>   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
error: command 
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara 
-up -c -so uplapw2.def   failed


>   stop error

 Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa 
3231-WS13


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Re: [Wien] SOC Error

[Laurence Marks]

I meant *.dayfile (Google autocorrect changed it).

_
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 Wed, Oct 2, 2019, 08:37 Laurence Marks  wrote:

> You first need to check the error logs using "cat *.error", and check your
> *.daytime, :log and other output files. Without additional information
> nobody can help.
>
> _
> 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 Wed, Oct 2, 2019, 08:27 Paresh Rout  wrote:
>
>>
>> Dear all,
>> I am doing SOC calculation in wien2k_17. I am getting some error in
>> between SCF calculation (around 9th or 10th cycle) as below.
>>
>> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
>> **  LAPW2 crashed!
>> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
>> error: command
>> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
>> -c -so uplapw2.def   failed
>>
>> >   stop error
>>
>>  Could you please help me out with this?
>>
>> Best regards,
>> Paresh
>>
>>
>>
>> Paresh Chandra Rout
>> Postdoctoral Researcher
>> King Abdullah University of Science and Technology (KAUST)
>> Thuwal 23955-6900
>> Kingdom of Saudi Arabia
>> Mobile: +966 565671754
>> Email address: paresh.r...@kaust.edu.sa
>> 3231-WS13
>>
>> --
>> This message and its contents, including attachments are intended solely
>> for the original recipient. If you are not the intended recipient or have
>> received this message in error, please notify me immediately and delete
>> this message from your computer system. Any unauthorized use or
>> distribution is prohibited. Please consider the environment before printing
>> this email.___
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>>
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>>
>
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Re: [Wien] SOC Error

[Laurence Marks]

You first need to check the error logs using "cat *.error", and check your
*.daytime, :log and other output files. Without additional information
nobody can help.

_
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 Wed, Oct 2, 2019, 08:27 Paresh Rout  wrote:

>
> Dear all,
> I am doing SOC calculation in wien2k_17. I am getting some error in
> between SCF calculation (around 9th or 10th cycle) as below.
>
> >   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
> error: command
> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
> -c -so uplapw2.def   failed
>
> >   stop error
>
>  Could you please help me out with this?
>
> Best regards,
> Paresh
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.r...@kaust.edu.sa
> 3231-WS13
>
> --
> This message and its contents, including attachments are intended solely
> for the original recipient. If you are not the intended recipient or have
> received this message in error, please notify me immediately and delete
> this message from your computer system. Any unauthorized use or
> distribution is prohibited. Please consider the environment before printing
> this email.___
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[Wien] SOC Error

[Paresh Rout]

Dear all,
I am doing SOC calculation in wien2k_17. I am getting some error in between
SCF calculation (around 9th or 10th cycle) as below.

>   lapw2 -up -p   -c -so   (13:21:14) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.100u 0.064s 0:03.96 4.0%  0+0k 422+352io 8pf+0w
error: command
/sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara -up
-c -so uplapw2.def   failed

>   stop error

 Could you please help me out with this?

Best regards,
Paresh



Paresh Chandra Rout
Postdoctoral Researcher
King Abdullah University of Science and Technology (KAUST)
Thuwal 23955-6900
Kingdom of Saudi Arabia
Mobile: +966 565671754
Email address: paresh.r...@kaust.edu.sa
3231-WS13

-- 

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[Wien] SOC optimization

[khalfaoui fraiha]

Dear Wien2k users: I have Ce-based full-Heusler compound, I predicted FM and 
non-Half-mettalic characters, using GGA and GGA+U.But I saw ;since Ce element 
has d and f orbitals, it's necessary to do SOC calculations. for its 
optimization: I do:1- Initialization (spin-polarized)2- I modified optimize.job 
file : before runsp_lapw , I added initso_lapw.3- when ./optimize.job running , 
I modified (.inso)files for each volume.I found E min(SOC)< E 
min(withoutSOC).My questions are:Do you think should I do SOC calculations?if 
Yes.Is this the right way?  Thanks in advance.


---
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Dr Moulay Tahar University of Saida
2 Saida, Algeria
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Re: [Wien] SOC PDOS

[Gavin Abo]

Thank you very much for the prompt reply . I have one more query . How 
to set the jcol values for the p3/2 and the rest d values . Can I 
configure case.int  manually by running 
*configure_int_lapw -b ?*


No, you cannot currently use configure_int_lapw to automatically create 
case.int for what you are trying to get with the qtl program as Prof. 
Blaha told you before in the post at:


http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13909.html


Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol  descrip
 7d
 8d5/2(-5/2)
 9d3/2(-3/2)
 10  d1/2(-1/2)
 11   d1/2(1/2)
 12  d3/2(3/2)
 13  d5/2(5/2)


Maybe or maybe not, I don't know, because you didn't provide the header 
in the qtl file.  You have to set the jcol according to the header of 
the case.qtl file as Prof. Blaha said before in the post at:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
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Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol  descrip
 7d
 8d5/2(-5/2)
 9d3/2(-3/2)
 10  d1/2(-1/2)
 11   d1/2(1/2)
 12  d3/2(3/2)
 13  d5/2(5/2)

On Thu, Mar 3, 2016 at 5:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Thank you very much for the prompt reply . I have one more query . How to
> set the jcol values for the p3/2 and the rest d values . Can I configure
> case.int manually by running *configure_int_lapw -b ?*
> As we know for d case jcol=6 so can i write  jcol for other d as
>   6   d
>   7 d5/2(-5/2)
>   8 d3/2(-3/2)
>   9 d1/2(-1/2)
>   10 d1/2(1/2)
>11 d3/2(3/2)
>   12  d5/2(5/2)
>
> On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo  wrote:
>
>> No, don't put the txt(1,-1) line in case.int.  The qtltext.f file
>> contains the labels that are printed to case.qtl depending on how QSPLIT
>> and l are set in case.inq.  The qtltext.f can just be used as a reference
>> to help determine what QSPLIT and Ls to set in case.inq.
>>
>> In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol
>> probably needs to be set to 4 for p1/2(-1/2).  However, you have to check
>> and set it according to the labels in case.qtl [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
>> ].
>>
>> In your case.int, you have 6 Number of DOS-cases.  The lines from
>> total-DOS to p-1/2.  However, it looks like you told the program the you
>> only want to use the first 4 Number of DOS-cases from total-DOS to p-O.
>>
>>
>> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
>>
>> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
>> file. Shall I put
>>  txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
>> case.int file ? I am confused how to get these density of states in
>> case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
>> Kindly guide me.
>>
>> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:
>>
>>> For example, did you set QSPLIT to -1 and L to 1 for
>>> p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report
>>> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
>>> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
>>> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>>>
>>>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
>>> relativistic'
>>>
>>>
>>> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>>>
>>> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
>>> file it's showing all kind of splitting. But I am unable to
>>> configure it in case.int. It is only picking for total s,p,d  not
>>> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
>>> manually as follows
>>> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>>>   4   N   0.000 #Number of DOS-cases,G/L/B broadening
>>> (Ry)
>>>  0 1 total-DOS
>>>  20 1 tot-O
>>>  20 2 s-O
>>>  20 3 p-O
>>>  20 4 p1/2
>>>  20 5 p-1/2
>>> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
>>> 2 5   # this sums dos-cases 2+5 from the input above
>>>
>>> Kindly guide me how to set the case.int file such that It will pick up
>>> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
>>> calculation.
>>>
>>> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Hello Sir, I read the UG and  followed the steps you had suggested .
 But one thing I found in my case.inq file is that
 the QSPLIT value is -2 for all the atom, which is for general dos as
 per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little
 bit explain what it does basically ?

 On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
 pbl...@theochem.tuwien.ac.at> wrote:

> First of all your sequence is anyway wrong, because you get a DOS
> WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.
>
> And secondly, as I said before:
>
> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
> program  (x qtl )
>
> And NO: you cannot use configure_int
>
> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>
>> Thank you  for the reply . I ran the following commands for the SOC
>> pdos
>> x lapw1 -up -p
>> x lapw1 -dn -p
>> x lapwso -up -p
>> x lapw2 -qtl -up -p
>> x lapw2 -qtl -dn -p
>> x tetra -up -p
>> x tetra -dn -p
>>
>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>> orbitals (S,P,D) of different atom.
>> Can I run as *configure_int_lapw -b total 1 tot,
>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find
>> this
>> in UG.
>>
>> On Wed, Mar 2, 2016 at 2:24 PM, 

Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

Thank you very much for the prompt reply . I have one more query . How to
set the jcol values for the p3/2 and the rest d values . Can I configure
case.int manually by running *configure_int_lapw -b ?*
As we know for d case jcol=6 so can i write  jcol for other d as
  6   d
  7 d5/2(-5/2)
  8 d3/2(-3/2)
  9 d1/2(-1/2)
  10 d1/2(1/2)
   11 d3/2(3/2)
  12  d5/2(5/2)

On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo  wrote:

> No, don't put the txt(1,-1) line in case.int.  The qtltext.f file
> contains the labels that are printed to case.qtl depending on how QSPLIT
> and l are set in case.inq.  The qtltext.f can just be used as a reference
> to help determine what QSPLIT and Ls to set in case.inq.
>
> In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol
> probably needs to be set to 4 for p1/2(-1/2).  However, you have to check
> and set it according to the labels in case.qtl [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
> ].
>
> In your case.int, you have 6 Number of DOS-cases.  The lines from
> total-DOS to p-1/2.  However, it looks like you told the program the you
> only want to use the first 4 Number of DOS-cases from total-DOS to p-O.
>
>
> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
>
> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
> file. Shall I put
>  txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
> case.int file ? I am confused how to get these density of states in
> case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
> Kindly guide me.
>
> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:
>
>> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2)
>> in case.inq as described in the QTL technical report
>> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
>> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
>> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>>
>>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
>> relativistic'
>>
>>
>> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>>
>> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
>> file it's showing all kind of splitting. But I am unable to
>> configure it in case.int. It is only picking for total s,p,d  not
>> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
>> manually as follows
>> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>>   4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
>>  0 1 total-DOS
>>  20 1 tot-O
>>  20 2 s-O
>>  20 3 p-O
>>  20 4 p1/2
>>  20 5 p-1/2
>> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
>> 2 5   # this sums dos-cases 2+5 from the input above
>>
>> Kindly guide me how to set the case.int file such that It will pick up
>> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
>> calculation.
>>
>> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Hello Sir, I read the UG and  followed the steps you had suggested . But
>>> one thing I found in my case.inq file is that
>>> the QSPLIT value is -2 for all the atom, which is for general dos as per
>>> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
>>> explain what it does basically ?
>>>
>>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
>>> pbl...@theochem.tuwien.ac.at> wrote:
>>>
 First of all your sequence is anyway wrong, because you get a DOS
 WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.

 And secondly, as I said before:

 Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
 program  (x qtl )

 And NO: you cannot use configure_int

 On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

> Thank you  for the reply . I ran the following commands for the SOC
> pdos
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -up -p
> x lapw2 -qtl -up -p
> x lapw2 -qtl -dn -p
> x tetra -up -p
> x tetra -dn -p
>
> But my confusion is how to set the 1/2,3/2,5/2 values for various
> orbitals (S,P,D) of different atom.
> Can I run as *configure_int_lapw -b total 1 tot,
> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find
> this
> in UG.
>
> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
> < pbl...@theochem.tuwien.ac.at  pbl...@theochem.tuwien.ac.at>> wrote:
>
> You have to use theqtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit case.int 
> manually
> and set the proper column values.
>

Re: [Wien] SOC PDOS

[Gavin Abo]

No, don't put the txt(1,-1) line in case.int.  The qtltext.f file 
contains the labels that are printed to case.qtl depending on how QSPLIT 
and l are set in case.inq. The qtltext.f can just be used as a reference 
to help determine what QSPLIT and Ls to set in case.inq.


In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol 
probably needs to be set to 4 for p1/2(-1/2).  However, you have to 
check and set it according to the labels in case.qtl [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html 
].


In your case.int, you have 6 Number of DOS-cases.  The lines from 
total-DOS to p-1/2.  However, it looks like you told the program the you 
only want to use the first 4 Number of DOS-cases from total-DOS to p-O.


On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 
in case.inq file. Shall I put 
 txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), 
relativistic' in case.int  file ? I am confused how 
to get these density of states in case.dosevup file . I also checked 
the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.


On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo > wrote:


For example, did you set QSPLIT to -1 and L to 1 for
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical
report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is
mentioned in the UG.  Though, it might be easier to reference
$WIENROOT/SRC_qtl/qtltext.f, where you can see
p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):

txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
relativistic'


On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:

Hi Sir, I did the calculation using *x qtl -p -so* . In the
case.qtlup file it's showing all kind of splitting. But I am
unable to
configure it in case.int . It is only picking
for total s,p,d  not p1/2,p(-1/2)... etc while running x tetra .
I edited the case.int  file manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B
broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int  file
such that It will pick up all orbital split  values (
p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout
>
wrote:

Hello Sir, I read the UG and  followed the steps you had
suggested . But one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general
dos as per UG . Shall I modify it to 0 or -1 as mentioned in
UG ? Can you little bit explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha
> wrote:

First of all your sequence is anyway wrong, because you
get a DOS WITHOUT spin-orbit. You need to add -so  to
the lapw2 steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ... steps, you need to use 
 the qtl program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following
commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values
for various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually .
I did not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha

>> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int
  manually
and set 

Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
file. Shall I put
 txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
case.int file ? I am confused how to get these density of states in
case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
Kindly guide me.

On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:

> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2)
> in case.inq as described in the QTL technical report
> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>
>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
> relativistic'
>
>
> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>
> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
> file it's showing all kind of splitting. But I am unable to
> configure it in case.int. It is only picking for total s,p,d  not
> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
> manually as follows
> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>   4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
>  0 1 total-DOS
>  20 1 tot-O
>  20 2 s-O
>  20 3 p-O
>  20 4 p1/2
>  20 5 p-1/2
> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
> 2 5   # this sums dos-cases 2+5 from the input above
>
> Kindly guide me how to set the case.int file such that It will pick up
> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
> calculation.
>
> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir, I read the UG and  followed the steps you had suggested . But
>> one thing I found in my case.inq file is that
>> the QSPLIT value is -2 for all the atom, which is for general dos as per
>> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
>> explain what it does basically ?
>>
>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
>> pbl...@theochem.tuwien.ac.at> wrote:
>>
>>> First of all your sequence is anyway wrong, because you get a DOS
>>> WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.
>>>
>>> And secondly, as I said before:
>>>
>>> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
>>> program  (x qtl )
>>>
>>> And NO: you cannot use configure_int
>>>
>>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>>>
 Thank you  for the reply . I ran the following commands for the SOC pdos
 x lapw1 -up -p
 x lapw1 -dn -p
 x lapwso -up -p
 x lapw2 -qtl -up -p
 x lapw2 -qtl -dn -p
 x tetra -up -p
 x tetra -dn -p

 But my confusion is how to set the 1/2,3/2,5/2 values for various
 orbitals (S,P,D) of different atom.
 Can I run as *configure_int_lapw -b total 1 tot,
 s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
 in UG.

 On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
 >
 wrote:

 You have to use theqtl program for that.

 Please read the UG how to set the input.

 And of course, you have to edit case.int  manually
 and set the proper column values.

 On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

 Dear all,
 I want to calculate PDOS in SOC case . I do not know how to set
 for the
 various J-bands interactively like we are setting for the e-g
 and t-2g bands
 by running *configure_int_lapw -b *. I searched in UG but did
 not find
 there. Can anybody guide me how to set bands for SOC
 interactively  ?
 Any help would be highly appreciated.
 w

 Kind Regards
 Paresh Chandra Rout
 Research Scolar
 Indian Institute of Science education and Research Bhopal

>>>
> ___
> 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 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 PDOS

[Gavin Abo]

For example, did you set QSPLIT to -1 and L to 1 for 
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical 
report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned 
in the UG.  Though, it might be easier to reference 
$WIENROOT/SRC_qtl/qtltext.f, where you can see p1/2(-1/2),p1/2(1/2) for 
txt(l=1,QSPLIT=-1):


   txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), 
relativistic'


On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup 
file it's showing all kind of splitting. But I am unable to
configure it in case.int . It is only picking for 
total s,p,d  not p1/2,p(-1/2)... etc while running x tetra . I edited 
the case.int  file manually as follows

-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int  file such 
that It will pick up all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 
..) etc  in the x tetra calculation.


On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout 
> wrote:


Hello Sir, I read the UG and  followed the steps you had suggested
. But one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos
as per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can
you little bit explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha
> wrote:

First of all your sequence is anyway wrong, because you get a
DOS WITHOUT spin-orbit. You need to add  -so   to the lapw2 steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use 
 the qtl program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following commands
for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for
various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did
not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha

>> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int
  manually
and set the proper column values.

On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not
know how to set
for the
various J-bands interactively like we are setting
for the e-g
and t-2g bands
by running *configure_int_lapw -b *. I searched in
UG but did
not find
there. Can anybody guide me how to set bands for SOC
interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research
Bhopal

___
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 PDOS

[Paresh Chandra Rout]

Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file
it's showing all kind of splitting. But I am unable to
configure it in case.int. It is only picking for total s,p,d  not
p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int file such that It will pick up all
orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Hello Sir, I read the UG and  followed the steps you had suggested . But
> one thing I found in my case.inq file is that
> the QSPLIT value is -2 for all the atom, which is for general dos as per
> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
> explain what it does basically ?
>
> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha 
> wrote:
>
>> First of all your sequence is anyway wrong, because you get a DOS WITHOUT
>> spin-orbit. You need to add -so   to the lapw2 steps.
>>
>> And secondly, as I said before:
>>
>> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
>> program  (x qtl )
>>
>> And NO: you cannot use configure_int
>>
>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>>
>>> Thank you  for the reply . I ran the following commands for the SOC pdos
>>> x lapw1 -up -p
>>> x lapw1 -dn -p
>>> x lapwso -up -p
>>> x lapw2 -qtl -up -p
>>> x lapw2 -qtl -dn -p
>>> x tetra -up -p
>>> x tetra -dn -p
>>>
>>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>>> orbitals (S,P,D) of different atom.
>>> Can I run as *configure_int_lapw -b total 1 tot,
>>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
>>> in UG.
>>>
>>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
>>> >
>>> wrote:
>>>
>>> You have to use theqtl program for that.
>>>
>>> Please read the UG how to set the input.
>>>
>>> And of course, you have to edit case.int  manually
>>> and set the proper column values.
>>>
>>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>>>
>>> Dear all,
>>> I want to calculate PDOS in SOC case . I do not know how to set
>>> for the
>>> various J-bands interactively like we are setting for the e-g
>>> and t-2g bands
>>> by running *configure_int_lapw -b *. I searched in UG but did
>>> not find
>>> there. Can anybody guide me how to set bands for SOC
>>> interactively  ?
>>> Any help would be highly appreciated.
>>> w
>>>
>>> Kind Regards
>>> Paresh Chandra Rout
>>> Research Scolar
>>> Indian Institute of Science education and Research Bhopal
>>>
>>>
>>> ___
>>> 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
>>>
>>>
>>> --
>>>
>>>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.at
>>> WIEN2k: http://www.wien2k.at
>>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>>
>>> --
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at >> 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 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
>>>
>>>
>> --
>>
>>   P.Blaha
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, 

Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

Hello Sir, I read the UG and  followed the steps you had suggested . But
one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos as per UG
. Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha 
wrote:

> First of all your sequence is anyway wrong, because you get a DOS WITHOUT
> spin-orbit. You need to add -so   to the lapw2 steps.
>
> And secondly, as I said before:
>
> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
> program  (x qtl )
>
> And NO: you cannot use configure_int
>
> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>
>> Thank you  for the reply . I ran the following commands for the SOC pdos
>> x lapw1 -up -p
>> x lapw1 -dn -p
>> x lapwso -up -p
>> x lapw2 -qtl -up -p
>> x lapw2 -qtl -dn -p
>> x tetra -up -p
>> x tetra -dn -p
>>
>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>> orbitals (S,P,D) of different atom.
>> Can I run as *configure_int_lapw -b total 1 tot,
>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
>> in UG.
>>
>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
>> >
>> wrote:
>>
>> You have to use theqtl program for that.
>>
>> Please read the UG how to set the input.
>>
>> And of course, you have to edit case.int  manually
>> and set the proper column values.
>>
>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set
>> for the
>> various J-bands interactively like we are setting for the e-g
>> and t-2g bands
>> by running *configure_int_lapw -b *. I searched in UG but did
>> not find
>> there. Can anybody guide me how to set bands for SOC
>> interactively  ?
>> Any help would be highly appreciated.
>> w
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scolar
>> Indian Institute of Science education and Research Bhopal
>>
>>
>> ___
>> 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
>>
>>
>> --
>>
>>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.at
>> WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>
>> --
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at > 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 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
>>
>>
> --
>
>   P.Blaha
> --
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Re: [Wien] SOC PDOS

[Peter Blaha]

First of all your sequence is anyway wrong, because you get a DOS 
WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.


And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl 
program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int  manually
and set the proper column values.

On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not know how to set
for the
various J-bands interactively like we are setting for the e-g
and t-2g bands
by running *configure_int_lapw -b *. I searched in UG but did
not find
there. Can anybody guide me how to set bands for SOC
interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal


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Re: [Wien] SOC PDOS

[Paresh Chandra Rout]

Thank you  for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals
(S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this in
UG.


On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha 
wrote:

> You have to use theqtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit case.int manually and set the proper
> column values.
>
> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set for the
>> various J-bands interactively like we are setting for the e-g and t-2g
>> bands
>> by running *configure_int_lapw -b *. I searched in UG but did not find
>> there. Can anybody guide me how to set bands for SOC interactively  ?
>> Any help would be highly appreciated.
>> w
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scolar
>> Indian Institute of Science education and Research Bhopal
>>
>>
>> ___
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   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
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Re: [Wien] SOC PDOS

[Peter Blaha]

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int manually and set the proper 
column values.


On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not know how to set for the
various J-bands interactively like we are setting for the e-g and t-2g bands
by running *configure_int_lapw -b *. I searched in UG but did not find
there. Can anybody guide me how to set bands for SOC interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal


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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] SOC PDOS

[Paresh Chandra Rout]

Dear all,
I want to calculate PDOS in SOC case . I do not know how to set for the
various J-bands interactively like we are setting for the e-g and t-2g bands
by running *configure_int_lapw -b *. I searched in UG but did not find
there. Can anybody guide me how to set bands for SOC interactively  ? Any
help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal
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Re: [Wien] SOC

[Oleg Rubel]

The first step is to check the User Guide :)

There is also a simple case on YouTube 
(https://www.youtube.com/watch?v=UMJtmZPaJ7E)

Oleg

> On Nov 5, 2015, at 12:41, ben amara imen  wrote:
> 
> Hi 
> 
> Please can someone gives me the steps of calculations with spin-orbit ?
> Thanks in advance ___
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[Wien] SOC

[ben amara imen]

Hi

Please can someone gives me the steps of calculations with spin-orbit ?
Thanks in advance
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Re: [Wien] SOC DOS Error

[Paresh Chandra Rout]

Thank you sir. I have not followed that step. I will do it and write you
back .

On Tue, Sep 29, 2015 at 12:00 PM, Peter Blaha 
wrote:

> After lapw1  and BEFORE lapw2 you need:
>
> x lapwso -up -p
>
> On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote:
>
>> First of all thank you very much sir for replying me  . I have run lapw1
>> -up -p and  lapw1 -dn -p before entering into the lapw2  as you per your
>> suggestion in archive. Still I am facing the same problem . But I would
>> like to let you know that
>> I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script
>> first then enter into the lapw2 .
>> Kindly help me sir.
>>
>> Kind regards
>> Paresh
>>
>> On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo > > wrote:
>>
>> Did you run the lapw1 steps before that [
>>
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
>> ]?
>>
>>
>> On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
>>
>>> Dear all,
>>> While doing *DOS* calculation in *spin-orbit  coupling *case, I
>>> encounter with an error with message
>>> running LAPW2 in parallel mode
>>> *calculating QTL's from parallel vectors*
>>> *FERMI - Error*
>>> 0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
>>>
>>> I ran all the command prompt  systematically but for
>>> *x lapw2 -p -up -so -qtl * case I am face the above error.
>>>
>>>
>>> Is there any mistake that I am making or am I missing something ?
>>> Kindly give me some suggestion .
>>>
>>> Thanking you in advance !
>>>
>>> Kind Regards
>>> Paresh Chandra Rout
>>> Research Scholar
>>> Indian Institute of Science Education and Reseach Bhopal
>>>
>>
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> --
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> 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] SOC DOS Error

[Peter Blaha]

After lapw1  and BEFORE lapw2 you need:

x lapwso -up -p

On 09/29/2015 06:30 AM, Paresh Chandra Rout wrote:

First of all thank you very much sir for replying me  . I have run lapw1
-up -p and  lapw1 -dn -p before entering into the lapw2  as you per your
suggestion in archive. Still I am facing the same problem . But I would
like to let you know that
I have run x *lapw1 -up -p *and**x*lapw1 -dn -p *through job script
first then enter into the lapw2 .
Kindly help me sir.

Kind regards
Paresh

On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo > wrote:

Did you run the lapw1 steps before that [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
]?


On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:

Dear all,
While doing *DOS* calculation in *spin-orbit  coupling *case, I
encounter with an error with message
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w

I ran all the command prompt  systematically but for
*x lapw2 -p -up -so -qtl * case I am face the above error.


Is there any mistake that I am making or am I missing something ?
Kindly give me some suggestion .

Thanking you in advance !

Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal


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Re: [Wien] SOC DOS Error

[Paresh Chandra Rout]

First of all thank you very much sir for replying me  . I have run lapw1
-up -p and  lapw1 -dn -p before entering into the lapw2  as you per your
suggestion in archive. Still I am facing the same problem . But I would
like to let you know that
I have run x *lapw1 -up -p *and x* lapw1 -dn -p *through job script first
then enter into the lapw2 .
Kindly help me sir.

Kind regards
Paresh

On Tue, Sep 29, 2015 at 4:24 AM, Gavin Abo  wrote:

> Did you run the lapw1 steps before that [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
> ]?
>
>
> On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
>
> Dear all,
> While doing *DOS* calculation in *spin-orbit  coupling *case, I encounter
> with an error with message
> running LAPW2 in parallel mode
> *calculating QTL's from parallel vectors*
> *FERMI - Error*
> 0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w
>
> I ran all the command prompt  systematically but for
>
> *x lapw2 -p -up -so -qtl * case I am face the above error.
>
>
> Is there any mistake that I am making or am I missing something ? Kindly
> give me some suggestion .
>
> Thanking you in advance !
>
> Kind Regards
> Paresh Chandra Rout
> Research Scholar
> Indian Institute of Science Education and Reseach Bhopal
>
>
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[Wien] SOC DOS Error

[Paresh Chandra Rout]

Dear all,
While doing *DOS* calculation in *spin-orbit  coupling *case, I encounter
with an error with message
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w

I ran all the command prompt  systematically but for

*x lapw2 -p -up -so -qtl * case I am face the above error.


Is there any mistake that I am making or am I missing something ? Kindly
give me some suggestion .

Thanking you in advance !

Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
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Re: [Wien] SOC DOS Error

[Gavin Abo]

Did you run the lapw1 steps before that [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html 
]?


On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:

Dear all,
While doing *DOS* calculation in *spin-orbit  coupling *case, I 
encounter with an error with message

running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w

I ran all the command prompt  systematically but for
*x lapw2 -p -up -so -qtl * case I am face the above error.


Is there any mistake that I am making or am I missing something ? 
Kindly give me some suggestion .


Thanking you in advance !

Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Reseach Bhopal
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[Wien] SOC in parallel

[Seyyed Amir Abbas Emami]

​Dear users

I am trying to run my calculation in  the presence of spin-orbit interaction 
But i have a problem as follow:

In the first cycle, after LAPWSO running, i observed this error:

A2B0.5C0.klist: No such file or directory  (my compound is A2B0.5C0.5, but the 
name in first of this line seems incomplete!!)
wc: A2B0.5C0.klist.tmp: No such file or directory
mist: Subscribt out of range

 also i check lapwso.error file and the following error was appeared:
Error in parallel LAPWSO

It is worth mentioning that the calculation without -p is fine.

thank you in advance.
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Re: [Wien] SOC

[Fecher, Gerhard]

Your question two answers your question one
Answer to 2 is, yes, but take care that it is converged with respect to k 
points and Rkmax

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Seyyed Amir Abbas 
Emami [a.a.em...@birjand.ac.ir]
Gesendet: Dienstag, 8. September 2015 20:22
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] SOC

​dear users

I am trying to calculate band structure in the presence of spin-orbit 
interaction.Now i have an elementary  question about this.I read mailing list 
but i could not find my answer. I am a little bit confused.
1- Does the magnetization direction(specified in .inso) effect on band 
structure. If it is. which direction is appropriate?
2-Can the energy in the end of scf file be a good criteria for determination of 
easy axis?

Any suggestion will be appreciate in advanced
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[Wien] SOC

[Seyyed Amir Abbas Emami]

​dear users

I am trying to calculate band structure in the presence of spin-orbit 
interaction.Now i have an elementary  question about this.I read mailing list 
but i could not find my answer. I am a little bit confused. 
1- Does the magnetization direction(specified in .inso) effect on band 
structure. If it is. which direction is appropriate?
2-Can the energy in the end of scf file be a good criteria for determination of 
easy axis?

Any suggestion will be appreciate in advanced
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Re: [Wien] SOC and U calculation

[Muhammad Sajjad]

Dear Gavin
I am highly thankful for the detailed reply. It is quite helping.

True Regards
M. Sajjad

On Wed, Aug 5, 2015 at 3:35 AM, Gavin Abo gs...@crimson.ua.edu wrote:

 I don't know everything about DFT+U+SO calculations, but I will try to
 answer your questions.  See below.

 Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7.
 The step that I understood to perform for such calculations are:
 1. run simple SCF with LDA using spin polarized calculations
 2. save and run initso_lapw
 it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/
 CHOOSE elements, spin-polarized case, selection of new structure for SO,
 Number of kpoints.
 3. Import .inorb and .indm from SRC_templates for LDA+U calculation and
 edit them by requirement.
 4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

 My queries are:
 a. Is it the right approach for the mentioned calculation?


 Yes, the approach that you mentioned above looks fine.

 b. In second step, can we change magnetization direction?


 If step 1 came before it, then you can 'set' the magnetization direction
 in step 2.  If you just completed step 4 and are going to back to step 2, I
 think you need to do a save then a restore (i.e., restore_lapw) of the step
 1 calculation before you should 'change' the magnetization direction using
 initso_lapw.

 how much Emax should be increased (default value is 5 Ry)?


 You should be able to increase it until the output parameter you are
 interested in has converged (i.e., do a convergence test with Emax) [
 https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html
 ].

 Which option is correct for adding RLO?


 If you don't know when to add them, enter N for NONE for RLO:


 https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html

 https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html

 https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html

 As it says in the Wien2k 14.2 usersguide on page 120 [
 http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], RLOs are used
 for elements with semicore p-states:

 *We also provide an additional basisfunction, namely a ”relativistic-LO”
 (RLO) with a*
 *p1/2 radial wavefunction, which improves the basis and removes to a large
 degree the dependency*
 *of the results on EMAX and RMT (see Kuneˇs et al. 2001). It is particular
 **helpfull for heavier atoms*
 *with semicore p-states**, but it must not be used for EFG calculations.*

 Ca, Co, Si, and O should be relatively 'light' elements in the periodic
 table [ https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers ].

 do we need to increase kpoints (before it was 200 for simple scf)?


 In the WIEN2k 14.2 usersguide (section 4.5.5 Spin-orbit interaction), it
 mentions that SO can reduce the symmetry depending on how the direction of
 magnetization is chosen.

 In the Notes about spin-orbit (pdf) file
 (novak_lecture_on_spinorbit.pdf) at
 http://www.wien2k.at/reg_user/textbooks/ (section 4.4), it mentions that
 the reduction in symmetry has the consequence that the irreducible wedge of
 the Brillouin zone must be enlarged.  So generally yes, the number of
 k-points need to be increased for the SO calculation.

 How much should you increase the k-points?  You should able to determine
 how many from a convergence test with k-points [
 https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf
 ].

 c. Is there any way (like in mBJ we run init_mbj_lapw that imports
 inm_vresp files and makes changes) to import .inorb and .indm file by
 command line?


 No, I'm not aware of a script like init_mbj_lapw for SO calculations.

 You could do programming of your own script to cp and/or edit .inorb and
 indm files. I put such an example script called init_orb_lapw on my github
 page [ https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 ] (click
 WIEN2k-Patches and Download ZIP).  You may try or modify init_orb_lapw at
 your own risk (it should give some automation to what you have described
 for step 3).

 d. Is the final command correct?


 Yes, the step 4 command looks correct. However, removing the -NI in step 4
 might even help you catch a problem; for example, I think if you forget to
 do a save_lapw, it will indicate that the broyd files exist from a previous
 calculation and give you a few seconds before it automatically removes and
 continues with the new calculation.  Whereas with -NI, it might continue
 with previous broyd files and possibly crash the calculation.

 and if someone wants to use GGA+U then simply it is required to run simple
 SCF by GGA and then apply U or any other method?


 Yes, you can simply run the SCF with GGA selected in case.in0 and then
 apply U.  For example, you could probably even do that between steps 1 and
 2:

 1a. save -d LDAwithoutSO
 1b. Select GGA in case.in0
 1c. runsp_lapw
 1d. save -d GGAwithoutSO
 1e. Create 

[Wien] SOC and U calculation

[Muhammad Sajjad]

Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The
step that I understood to perform for such calculations are:
1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/
CHOOSE elements, spin-polarized case, selection of new structure for SO,
Number of kpoints.
3. Import .inorb and .indm from SRC_templates for LDA+U calculation and
edit them by requirement.
4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

My queries are:
a. Is it the right approach for the mentioned calculation?
b. In second step, can we change magnetization direction? how much Emax
should be increased (default value is 5 Ry)? Which option is correct for
adding RLO? do we need to increase kpoints (before it was 200 for simple
scf)?
c. Is there any way (like in mBJ we run init_mbj_lapw that imports
inm_vresp files and makes changes) to import .inorb and .indm file by
command line?

d. Is the final command correct? and if someone wants to use GGA+U then
simply it is required to run simple SCF by GGA and then apply U or any
other method?



-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] SOC and U calculation

[Gavin Abo]

I don't know everything about DFT+U+SO calculations, but I will try to 
answer your questions.  See below.


Dear users I am intended to perform FM+U+SOC calculation for 
Ca2CoSiO7. The step that I understood to perform for such calculations 
are:

1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ 
ALL/ CHOOSE elements, spin-polarized case, selection of new structure 
for SO, Number of kpoints.
3. Import .inorb and .indm from SRC_templates for LDA+U calculation 
and edit them by requirement.

4. Finally use command runsp_lapw -p -so -orb -cc 0.0001 -ec 0.0001 -NI.

My queries are:
a. Is it the right approach for the mentioned calculation?


Yes, the approach that you mentioned above looks fine.


b. In second step, can we change magnetization direction?


If step 1 came before it, then you can 'set' the magnetization direction 
in step 2.  If you just completed step 4 and are going to back to step 
2, I think you need to do a save then a restore (i.e., restore_lapw) of 
the step 1 calculation before you should 'change' the magnetization 
direction using initso_lapw.



how much Emax should be increased (default value is 5 Ry)?


You should be able to increase it until the output parameter you are 
interested in has converged (i.e., do a convergence test with Emax) [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02113.html 
].



Which option is correct for adding RLO?


If you don't know when to add them, enter N for NONE for RLO:

https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08381.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05958.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11478.html

As it says in the Wien2k 14.2 usersguide on page 120 [ 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], RLOs are used 
for elements with semicore p-states:


/We also provide an additional basisfunction, namely a ”relativistic-LO” 
(RLO) with a//
//p1/2 radial wavefunction, which improves the basis and removes to a 
large degree the dependency//
//of the results on EMAX and RMT (see Kuneˇs et al. 2001). It is 
particular /*/helpfull for heavier atoms/**/
/**/with semicore p-states/*/, but it must not be used for EFG 
calculations./


Ca, Co, Si, and O should be relatively 'light' elements in the periodic 
table [ https://en.wikipedia.org/wiki/Chemical_element#Atomic_numbers ].



do we need to increase kpoints (before it was 200 for simple scf)?


In the WIEN2k 14.2 usersguide (section 4.5.5 Spin-orbit interaction), it 
mentions that SO can reduce the symmetry depending on how the direction 
of magnetization is chosen.


In the Notes about spin-orbit (pdf) file 
(novak_lecture_on_spinorbit.pdf) at 
http://www.wien2k.at/reg_user/textbooks/ (section 4.4), it mentions that 
the reduction in symmetry has the consequence that the irreducible wedge 
of the Brillouin zone must be enlarged.  So generally yes, the number of 
k-points need to be increased for the SO calculation.


How much should you increase the k-points?  You should able to determine 
how many from a convergence test with k-points [ 
https://www.beilstein-journals.org/bjnano/content/supplementary/2190-4286-2-45-S1.pdf 
].


c. Is there any way (like in mBJ we run init_mbj_lapw that imports 
inm_vresp files and makes changes) to import .inorb and .indm file by 
command line?


No, I'm not aware of a script like init_mbj_lapw for SO calculations.

You could do programming of your own script to cp and/or edit .inorb and 
indm files. I put such an example script called init_orb_lapw on my 
github page [ https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 ] 
(click WIEN2k-Patches and Download ZIP).  You may try or modify 
init_orb_lapw at your own risk (it should give some automation to what 
you have described for step 3).



d. Is the final command correct?


Yes, the step 4 command looks correct. However, removing the -NI in step 
4 might even help you catch a problem; for example, I think if you 
forget to do a save_lapw, it will indicate that the broyd files exist 
from a previous calculation and give you a few seconds before it 
automatically removes and continues with the new calculation.  Whereas 
with -NI, it might continue with previous broyd files and possibly crash 
the calculation.


and if someone wants to use GGA+U then simply it is required to run 
simple SCF by GGA and then apply U or any other method?


Yes, you can simply run the SCF with GGA selected in case.in0 and then 
apply U.  For example, you could probably even do that between steps 1 
and 2:


1a. save -d LDAwithoutSO
1b. Select GGA in case.in0
1c. runsp_lapw
1d. save -d GGAwithoutSO
1e. Create .inorb and .indm
1f. runsp_lapw -orb
1g. save -d GGAUwithoutSO
1h. Select LDA in case.in0
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[Wien] SOC strength

[kangb...@lycos.co.kr]

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[Wien] SOC basic question

[pieper]

Dear Lukasz,

I am by no means an expert so expect one of those to correct me, but maybe
I can help a little by pointing out information you find in the UG section
7.4:

The energy parameter positions a local orbital p1/2 radial wavefunction.
The LO is used to extend the set of basis functions that describes the band
structure by something which is very hard to capture with the other
wavefunctions in the set. Especially one must consider wave functions up to
large energies without this LO. Therefore, its availability greatly reduces
the unphysical influence of EMAX and RMT on the results. The actual
position of this LO in energy (the 0.30 Ry) appears not to be that
critical, its useful through its shape. I would expect if you position it
at very wrong energy the SCF will basically use a lot of computing time to
avoid populating it and do the best it can do with the rest of the basis
set.

I would recommend the article cited in the UG (Kunes et al., PRB 64,
(2001), 153102)

Best regards,

Martin

On Mon, 17 Oct 2011 13:31:45 +0200, Lukasz Plucinski
pluto at physics.ucdavis.edu wrote:
 Hello All,
 
 We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
 results are very similar to the published ones. We did spin-orbit for Bi

 only, and now we are trying for both Bi and Te. We try to use the 
 following parameters in case.inso file:
 
 1 0.30 0.000 CONT atom-number, E-param for RLO
 2 0.30 0.000 CONT atom-number, E-param for RLO
 3 0.30 0.000 CONT atom-number, E-param for RLO
 
 I have a simple question and I am sorry for my ignorance. Are these RLO 
 parameters just starting point for SOC in SCF cycle, or they somehow fix

 the size of the resulting band gaps ? I mean, do the correct parameters 
 just help/allow the convergence, or do they change the resulting 
 converged band structure.
 
 Regards,
 Lukasz
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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universit?tsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564

[Wien] SOC basic question

[Lukasz Plucinski]

  Hello All,

We are trying to calculate bulk Bi2Te3. It seems to work fine, and the 
results are very similar to the published ones. We did spin-orbit for Bi 
only, and now we are trying for both Bi and Te. We try to use the 
following parameters in case.inso file:

1 0.30 0.000 CONT atom-number, E-param for RLO
2 0.30 0.000 CONT atom-number, E-param for RLO
3 0.30 0.000 CONT atom-number, E-param for RLO

I have a simple question and I am sorry for my ignorance. Are these RLO 
parameters just starting point for SOC in SCF cycle, or they somehow fix 
the size of the resulting band gaps ? I mean, do the correct parameters 
just help/allow the convergence, or do they change the resulting 
converged band structure.

Regards,
Lukasz