Re: [Wien] XMCD S K-edge

2021-02-03 Thread Lee, Yongbin [A LAB] 
Dear Krish,

   Did you edit "*.inc" file for printing out S atom core-wavefunction?
Since you get M45 edges I guess you edited the file but just want to make sure.

Best,
Yongbin

From: Wien  on behalf of KRISH 

Sent: Wednesday, February 3, 2021 10:38 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] XMCD S K-edge

Dear Prof. Peter Blaha and Yongbin,

I have already successfully calculated XMCD spectra for the U M45 edges.
I got into trouble for the S K-edge computation.

When I checked the case.symmat1up file I got NAN values. Here is the detail of 
the file

T   K   LEFTRIGHT ALL

   KP: 1 NEMIN NEMAX : 1   54 dE:*10.00 K: 1

1s1  NaN  NaN
1s2  NaN  NaN
1s3  NaN  NaN
1s4  NaN  NaN
1s5  NaN  NaN
1s6  NaN  NaN
   .
   .
   .

I am not sure what went wrong here. For all the K-points I am getting the same 
like the above.
The case.inop file is given below:

9 1   number of k-points, first k-point
-25.0 10.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 K  optional line: for XMCD of 1st atom and Kedge spectrum
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 

How can I fix this? Could you help me?

Thank you.
KRISH

On Mon, 1 Feb 2021 at 19:36, KRISH 
mailto:krish@gmail.com>> wrote:
Prof. Peter Blaha,

I used spin polarized + spin-orbit calculation. I have got the spin-up and 
spin-dn S-1s core energies.
Here are the core energy values:
cas.scfcup
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.485261107 Ry
:2S 001: 2S -14.238881461 Ry
:2PP001: 2P*-10.241763425 Ry
:2P 001: 2P -10.149047898 Ry

cas.scfcdn
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.486319774 Ry
:2S 001: 2S -14.239790578 Ry
:2PP001: 2P*-10.243054336 Ry
:2P 001: 2P -10.150333457 Ry

How can I resolve the issue? Could you help me?

Thank you.
KRISH

On Sun, 31 Jan 2021 at 15:26, KRISH 
mailto:krish@gmail.com>> wrote:
Dear Wien2k Users,

My question is, I am not sure, how to choose the core_E2 value.

The only core values available for S-atom in the SCF file are:


   1.ATOM  S 4 CORE STATES

:1S 001: 1S-175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P*-10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining values, 
I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL, and XAS;. Has 
anyone ever tried K-edge XMCD? Could someone help me?

Best regards,

KRISH


On Mon, 25 Jan 2021 at 16:00, KRISH 
mailto:krish@gmail.com>> wrote:
Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax error when I do
x joint -up


forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLineSource
joint  00420A0E  Unknown   Unknown  Unknown
joint  00443534  Unknown   Unknown  Unknown
joint  0040B368  MAIN__196  joint.f
joint  00402E5E  Unknown   Unknown  Unknown
libc-2.17.so<http://libc-2.17.so/>   2B6258A68C05  __libc_start_main
 Unknown  Unknown
joint  00402D69  Unknown   Unknown  Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed


I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH 
mailto:krish@gmail.com>> wrote:
Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US). However, whilst 
doing that I encountered a problem for the specification K-edge values in the 
case.injoint file.
The injoint is given below.

1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856   : core energies in Ry (grep :1S case.scf) /S K-edge
1.6  0.6  : core-hole broadening (eV) for both core states
0.1

Re: [Wien] XMCD S K-edge

2021-02-03 Thread KRISH 
Dear Prof. Peter Blaha and Yongbin,

I have already successfully calculated XMCD spectra for the U M45 edges.
I got into trouble for the S K-edge computation.

When I checked the case.symmat1up file I got NAN values. Here is the detail
of the file













*T   K   LEFTRIGHT ALL   KP: 1 NEMIN NEMAX :
  1   54 dE:*10.00 K: 11s1  NaN  NaN
1s2  NaN  NaN1s3  NaN  NaN
1s4  NaN  NaN1s5  NaN  NaN
1s6  NaN  NaN   .   .   .*

I am not sure what went wrong here. For all the K-points I am getting the
same like the above.
The case.inop file is given below:


















*9 1   number of k-points, first k-point -25.0 10.0  Emin, Emax
for matrix elements, NBvalMAXXMCD 1 K  optional line: for XMCD of 1st
atom and Kedge spectrum2 number of choices (columns in
*outmat): 2: hex or tetrag. case1 Re xx3 Re zzOFF
ON/OFF   writes MME to unit 4Choices:1..Re 2..Re
3..Re 4..Re 5..Re 6..Re
7..Im 8..Im 9..Im *

How can I fix this? Could you help me?

Thank you.
KRISH

On Mon, 1 Feb 2021 at 19:36, KRISH  wrote:

> Prof. Peter Blaha,
>
> I used spin polarized + spin-orbit calculation. I have got the spin-up and
> spin-dn S-1s core energies.
> Here are the core energy values:
> cas.scfcup
> 1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.485261107 Ry
> :2S 001: 2S -14.238881461 Ry
> :2PP001: 2P*-10.241763425 Ry
> :2P 001: 2P -10.149047898 Ry
>
> cas.scfcdn
> 1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.486319774 Ry
> :2S 001: 2S -14.239790578 Ry
> :2PP001: 2P*-10.243054336 Ry
> :2P 001: 2P -10.150333457 Ry
>
> How can I resolve the issue? Could you help me?
>
> Thank you.
> KRISH
>
> On Sun, 31 Jan 2021 at 15:26, KRISH  wrote:
>
>> Dear Wien2k Users,
>>
>> My question is, I am not sure, how to choose the core_E2 value.
>>
>> The only core values available for S-atom in the SCF file are:
>>
>>1.ATOM  S 4 CORE STATES
>>
>> :1S 001: 1S-175.486319774 Ry
>>
>> :2S 001: 2S -14.239790578 Ry
>>
>> :2PP001: 2P*-10.243054336 Ry
>>
>> :2P 001: 2P -10.150333457 Ry
>>
>>
>> If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining
>> values, I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL,
>> and XAS;. Has anyone ever tried K-edge XMCD? Could someone help me?
>>
>> Best regards,
>>
>> KRISH
>>
>>
>>
>> On Mon, 25 Jan 2021 at 16:00, KRISH  wrote:
>>
>>> Dear WIEN2k users,
>>>
>>> The above mentioned case.injoint input file gives me syntax error when I
>>> do
>>> x joint -up
>>>
>>> forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
>>> /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
>>> Image  PCRoutineLineSource
>>> joint  00420A0E  Unknown   Unknown  Unknown
>>> joint  00443534  Unknown   Unknown  Unknown
>>> joint  0040B368  MAIN__196  joint.f
>>> joint  00402E5E  Unknown   Unknown  
>>> Unknownlibc-2.17.so   2B6258A68C05  __libc_start_main Unknown  
>>> Unknown
>>> joint  00402D69  Unknown   Unknown  Unknown
>>> 0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
>>> error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed
>>>
>>>
>>> I am not sure how to fix this. Could someone help me?
>>>
>>> Thank you.
>>> KRISH
>>>
>>> On Fri, 22 Jan 2021 at 18:14, KRISH  wrote:
>>>
 Dear Wien2k Users,

 I am using wien2k 18.2 for the computation of XMCD spectra.
 I tried to compute S K-edge XMCD spectra for my system (US). However,
 whilst doing that I encountered a problem for the specification K-edge
 values in the case.injoint file.
 The injoint is given below.













 *1     : LOWER,UPPER and (optional) UPPER-VAL
 BANDINDEX-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN
 rydeV: output units  eV / ryd  /
 cm-1XMCD  : omitt these 4 lines for
 non-XMCD-175.4856   : core energies in Ry (grep :1S case.scf)
 /S K-edge1.6  0.6  : core-hole broadening (eV) for both
 core states0.1   : spectrometer broadening (eV)
 6: SWITCH 4: SWITCH
 2: NUMBER OF COLUMNS   0.1  0.1  0.3  :
 BROADENING

Re: [Wien] XMCD S K-edge

2021-02-01 Thread Lee, Yongbin [A LAB] 
Dear Krish,

Joint.f line 210

  READ(23,331) SOR,edge  <
  rewind (23)
  select case (edge)

 case ('K  ')
  xlo=1

  case ('L1 ')
  xlo=1

  case ('L23')
  xlo=2
...

Joint.f line 939

if(spino.and.sor) then
   if(xlo.eq.1) then
  call dich1(xlo,DE,EC)<
   else
  call dich2(xlo,EEF,DE,EC)
   endif

I don't think the subroutine "dich1" cares core energy since the core state
is not split. the subroutine "dich2" does care core energies.
Joint should know if you are calculating "K-edge"  from reading file "23" which
is generated from optics.

"23,'${scratch}$file.symmat1$updn' ,  'UNKNOWN','FORMATTED',  0
24,'${scratch}$file.symmat2$updn' ,  'UNKNOWN','FORMATTED',  0"

Check if you have these files. It might be there are some complications in file 
name.

Best,
Yongbin



From: Wien  on behalf of KRISH 

Sent: Monday, February 1, 2021 8:06 AM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] XMCD S K-edge

Prof. Peter Blaha,

I used spin polarized + spin-orbit calculation. I have got the spin-up and 
spin-dn S-1s core energies.
Here are the core energy values:
cas.scfcup
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.485261107 Ry
:2S 001: 2S -14.238881461 Ry
:2PP001: 2P*-10.241763425 Ry
:2P 001: 2P -10.149047898 Ry

cas.scfcdn
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.486319774 Ry
:2S 001: 2S -14.239790578 Ry
:2PP001: 2P*-10.243054336 Ry
:2P 001: 2P -10.150333457 Ry

How can I resolve the issue? Could you help me?

Thank you.
KRISH

On Sun, 31 Jan 2021 at 15:26, KRISH 
mailto:krish@gmail.com>> wrote:
Dear Wien2k Users,

My question is, I am not sure, how to choose the core_E2 value.

The only core values available for S-atom in the SCF file are:


   1.ATOM  S 4 CORE STATES

:1S 001: 1S-175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P*-10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining values, 
I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL, and XAS;. Has 
anyone ever tried K-edge XMCD? Could someone help me?

Best regards,

KRISH


On Mon, 25 Jan 2021 at 16:00, KRISH 
mailto:krish@gmail.com>> wrote:
Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax error when I do
x joint -up


forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLineSource
joint  00420A0E  Unknown   Unknown  Unknown
joint  00443534  Unknown   Unknown  Unknown
joint  0040B368  MAIN__196  joint.f
joint  00402E5E  Unknown   Unknown  Unknown
libc-2.17.so<http://libc-2.17.so/>   2B6258A68C05  __libc_start_main
 Unknown  Unknown
joint  00402D69  Unknown   Unknown  Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed


I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH 
mailto:krish@gmail.com>> wrote:
Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US). However, whilst 
doing that I encountered a problem for the specification K-edge values in the 
case.injoint file.
The injoint is given below.

1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856   : core energies in Ry (grep :1S case.scf) /S K-edge
1.6  0.6  : core-hole broadening (eV) for both core states
0.1   : spectrometer broadening (eV)
 6: SWITCH
 4: SWITCH
 2: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure about 
the K-edge. The only core values available for S-atom in the SCF file are:


   1.ATOM  S 4 CORE STATES

:1S 001: 1S-175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P*-10.243054336 Ry

:

Re: [Wien] XMCD S K-edge

2021-02-01 Thread Fecher, Gerhard 
Dear Peter and Krish,
The XMCD is mentioned only for L and M edges in the manual.
I wonder whether the calculation of XMCD for the K edge using joint makes sense 
at all.
The XMCD at the K edge is due to scattering (EXAFS) and has a different origin 
compared to the one at L or M edges
(indeed, the multiple scattering effects appear there, too, but are oftenly 
neglected, because they are week compared to the spin-orbit effects).

Usually you need two energies in XMCD calculations due to the spin orbit 
splitting of the core level e.g.: 2p into 2p3/2 and 2p1/2 or 3d int 3d5/2 and 
3d3/2
but at the K edge (s-state) you don't have spin-orbit splitting !
In magnetic materials, the only splitting for s states would be a Zeeman type 
splitting into s(j=1/2, m_j=+1/2) and   s(j=1/2, m_j=-1/2) .

Indeed, the m_j  (Zeemann) splitting in case of magnetic materials seems 
obviously to be completely neglected, otherwise one would need much more 
energies (e.g.: four for  p3/2 plus two for p1/2).
(maybe its somewhere in the code, I did not check) thus effects of different 
radial matrix elements for different m_j wave functions may be omitted.
Further, everything beyond electric dipole approximation seems to be neglected 
in optics, too.

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha 
[pbl...@theochem.tuwien.ac.at]
Gesendet: Montag, 1. Februar 2021 16:23
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] XMCD S K-edge

Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ?

PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did
you try to repeat the results in the published paper ?

Am 01.02.2021 um 15:06 schrieb KRISH:
> Prof. Peter Blaha,
>
> I used spin polarized + spin-orbit calculation. I have got the spin-up
> and spin-dn S-1s core energies.
> Here are the core energy values:
> cas.scfcup
>  1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.485261107 Ry
> :2S 001: 2S -14.238881461 Ry
> :2PP001: 2P*-10.241763425 Ry
> :2P 001: 2P -10.149047898 Ry
>
> cas.scfcdn
>  1.ATOM  S 4 CORE STATES
> :1S 001: 1S-175.486319774 Ry
> :2S 001: 2S -14.239790578 Ry
> :2PP001: 2P*-10.243054336 Ry
> :2P 001: 2P -10.150333457 Ry
>
> How can I resolve the issue? Could you help me?
>
> Thank you.
> KRISH
>
> On Sun, 31 Jan 2021 at 15:26, KRISH  <mailto:krish@gmail.com>> wrote:
>
> Dear Wien2k Users,
>
> My question is, I am not sure, how to choose the core_E2 value.
>
> The only core values available for S-atom in the SCF file are:
>
> 1.ATOM S 4 CORE STATES
>
> :1S 001: 1S -175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P* -10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> If I select Core_E2 as -175.486 and Core_E1 as any one of the
> remaining values, I get NAN in the produced case.xmcd file for
> RIGHT_POL, LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD?
> Could someone help me?
>
> Best regards,
>
> KRISH
>
>
>
> On Mon, 25 Jan 2021 at 16:00, KRISH  <mailto:krish@gmail.com>> wrote:
>
> Dear WIEN2k users,
>
> The above mentioned case.injoint input file gives me syntax
> error when I do
> x joint -up
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
> /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
> Image  PCRoutineLine
> Source
> joint  00420A0E  Unknown   Unknown  
> Unknown
> joint  00443534  Unknown   Unknown  
> Unknown
> joint  0040B368  MAIN__196  
> joint.f
> joint  00402E5E  Unknown   Unknown  
> Unknown
> libc-2.17.so  <http://libc-2.17.so/>2B6258A68C05  
> __libc_start_main Unknown  Unknown
> joint  00402D69  Unknown   Unknown  
> Unknown
> 0.002u 0.003s 0:00.00 0.0%0+0k 0+8io 0pf+0w
>

Re: [Wien] XMCD S K-edge

2021-02-01 Thread Peter Blaha 

Have you tried to put these 2 S-1s eigenvalues for E1 and E2 ?

PS: XMCD was contributed by a user. I've never tried XMCD by myself. Did 
you try to repeat the results in the published paper ?


Am 01.02.2021 um 15:06 schrieb KRISH:

Prof. Peter Blaha,

I used spin polarized + spin-orbit calculation. I have got the spin-up 
and spin-dn S-1s core energies.

Here are the core energy values:
cas.scfcup
         1.ATOM      S                     4 CORE STATES
:1S 001: 1S                -175.485261107 Ry
:2S 001: 2S                 -14.238881461 Ry
:2PP001: 2P*                -10.241763425 Ry
:2P 001: 2P                 -10.149047898 Ry

cas.scfcdn
         1.ATOM      S                     4 CORE STATES
:1S 001: 1S                -175.486319774 Ry
:2S 001: 2S                 -14.239790578 Ry
:2PP001: 2P*                -10.243054336 Ry
:2P 001: 2P                 -10.150333457 Ry

How can I resolve the issue? Could you help me?

Thank you.
KRISH

On Sun, 31 Jan 2021 at 15:26, KRISH > wrote:


Dear Wien2k Users,

My question is, I am not sure, how to choose the core_E2 value.

The only core values available for S-atom in the SCF file are:

    1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


If I select Core_E2 as -175.486 and Core_E1 as any one of the
remaining values, I get NAN in the produced case.xmcd file for
RIGHT_POL, LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD?
Could someone help me?

Best regards,

KRISH



On Mon, 25 Jan 2021 at 16:00, KRISH mailto:krish@gmail.com>> wrote:

Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax
error when I do
x joint -up

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLine
Source
joint  00420A0E  Unknown   Unknown  
Unknown
joint  00443534  Unknown   Unknown  
Unknown
joint  0040B368  MAIN__196  
joint.f
joint  00402E5E  Unknown   Unknown  
Unknown
libc-2.17.so  2B6258A68C05  
__libc_start_main Unknown  Unknown
joint  00402D69  Unknown   Unknown  
Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed


I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH mailto:krish@gmail.com>> wrote:

Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US).
However, whilst doing that I encountered a problem for the
specification K-edge values in the case.injoint file.
The injoint is given below.
/
/
/*1     : LOWER,UPPER and (optional)
UPPER-VAL BANDINDEX
-0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856               : core energies in Ry (grep :1S
case.scf) /S K-edge
1.6  0.6  : core-hole broadening (eV)
for both core states
0.1   : spectrometer broadening (eV)
  6    : SWITCH
  4    : SWITCH
  2    : NUMBER OF COLUMNS
    0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL
- switch 6,7 -
ONLY)*
/
/
/
For the M45 edge we specify 3D and 3D* edge values in Ryd. I
am not sure about the K-edge. The only core values available
for S-atom in the SCF file are:

    1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


Can someone help, how can I select the higher core energy?


The corresponding case.inop file is given below:

/* 1   number of k-points, first k-point
-10.0 10.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 K      optional line: for XMCD of 1st atom and K-edge
6             

Re: [Wien] XMCD S K-edge

2021-02-01 Thread KRISH 
Prof. Peter Blaha,

I used spin polarized + spin-orbit calculation. I have got the spin-up and
spin-dn S-1s core energies.
Here are the core energy values:
cas.scfcup
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.485261107 Ry
:2S 001: 2S -14.238881461 Ry
:2PP001: 2P*-10.241763425 Ry
:2P 001: 2P -10.149047898 Ry

cas.scfcdn
1.ATOM  S 4 CORE STATES
:1S 001: 1S-175.486319774 Ry
:2S 001: 2S -14.239790578 Ry
:2PP001: 2P*-10.243054336 Ry
:2P 001: 2P -10.150333457 Ry

How can I resolve the issue? Could you help me?

Thank you.
KRISH

On Sun, 31 Jan 2021 at 15:26, KRISH  wrote:

> Dear Wien2k Users,
>
> My question is, I am not sure, how to choose the core_E2 value.
>
> The only core values available for S-atom in the SCF file are:
>
>1.ATOM  S 4 CORE STATES
>
> :1S 001: 1S-175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P*-10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining
> values, I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL,
> and XAS;. Has anyone ever tried K-edge XMCD? Could someone help me?
>
> Best regards,
>
> KRISH
>
>
>
> On Mon, 25 Jan 2021 at 16:00, KRISH  wrote:
>
>> Dear WIEN2k users,
>>
>> The above mentioned case.injoint input file gives me syntax error when I
>> do
>> x joint -up
>>
>> forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
>> /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
>> Image  PCRoutineLineSource
>> joint  00420A0E  Unknown   Unknown  Unknown
>> joint  00443534  Unknown   Unknown  Unknown
>> joint  0040B368  MAIN__196  joint.f
>> joint  00402E5E  Unknown   Unknown  
>> Unknownlibc-2.17.so   2B6258A68C05  __libc_start_main Unknown  
>> Unknown
>> joint  00402D69  Unknown   Unknown  Unknown
>> 0.002u 0.003s 0:00.00 0.0%   0+0k 0+8io 0pf+0w
>> error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed
>>
>>
>> I am not sure how to fix this. Could someone help me?
>>
>> Thank you.
>> KRISH
>>
>> On Fri, 22 Jan 2021 at 18:14, KRISH  wrote:
>>
>>> Dear Wien2k Users,
>>>
>>> I am using wien2k 18.2 for the computation of XMCD spectra.
>>> I tried to compute S K-edge XMCD spectra for my system (US). However,
>>> whilst doing that I encountered a problem for the specification K-edge
>>> values in the case.injoint file.
>>> The injoint is given below.
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> *1     : LOWER,UPPER and (optional) UPPER-VAL
>>> BANDINDEX-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN
>>> rydeV: output units  eV / ryd  /
>>> cm-1XMCD  : omitt these 4 lines for
>>> non-XMCD-175.4856   : core energies in Ry (grep :1S case.scf)
>>> /S K-edge1.6  0.6  : core-hole broadening (eV) for both
>>> core states0.1   : spectrometer broadening (eV)
>>> 6: SWITCH 4: SWITCH
>>> 2: NUMBER OF COLUMNS   0.1  0.1  0.3  :
>>> BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)*
>>>
>>> For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure
>>> about the K-edge. The only core values available for S-atom in the SCF file
>>> are:
>>>
>>>1.ATOM  S 4 CORE STATES
>>>
>>> :1S 001: 1S-175.486319774 Ry
>>>
>>> :2S 001: 2S -14.239790578 Ry
>>>
>>> :2PP001: 2P*-10.243054336 Ry
>>>
>>> :2P 001: 2P -10.150333457 Ry
>>>
>>>
>>> Can someone help, how can I select the higher core energy?
>>>
>>>
>>> The corresponding case.inop file is given below:
>>>
>>>
>>>
>>>
>>>
>>>
>>> * 1   number of k-points, first k-point-10.0 10.0  Emin,
>>> Emax for matrix elements, NBvalMAXXMCD 1 K  optional line: for XMCD of
>>> 1st atom and K-edge6 number of choices (columns in *outmat): 2:
>>> hex or tetrag. case1 Re xx2 Re yy*
>>>
>>> *OFF   ON/OFF   writes MME to unit 4 *
>>>
>>> Am I missing anything here? Could someone help?
>>>
>>> Thanks in advance.
>>>
>>>
>>> Best regards,
>>>
>>> KRISH
>>>
>>>
>>>
>>>
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Re: [Wien] XMCD S K-edge

2021-01-31 Thread Peter Blaha 

Is this a spin-polarized + spin-orbit calculation ? This is needed for XMCD.
Then you should have a spin-up and dn S-1s eigenvalue.

Am 31.01.2021 um 10:56 schrieb KRISH:

Dear Wien2k Users,

My question is, I am not sure, how to choose the core_E2 value.

The only core values available for S-atom in the SCF file are:

    1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining 
values, I get NAN in the produced case.xmcd file for RIGHT_POL, 
LEFT_POL, and XAS;. Has anyone ever tried K-edge XMCD? Could someone 
help me?


Best regards,

KRISH



On Mon, 25 Jan 2021 at 16:00, KRISH > wrote:


Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax error
when I do
x joint -up

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLineSource
joint  00420A0E  Unknown   Unknown  Unknown
joint  00443534  Unknown   Unknown  Unknown
joint  0040B368  MAIN__196  joint.f
joint  00402E5E  Unknown   Unknown  Unknown
libc-2.17.so  2B6258A68C05  
__libc_start_main Unknown  Unknown
joint  00402D69  Unknown   Unknown  Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed


I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH mailto:krish@gmail.com>> wrote:

Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US).
However, whilst doing that I encountered a problem for the
specification K-edge values in the case.injoint file.
The injoint is given below.
/
/
/*1     : LOWER,UPPER and (optional)
UPPER-VAL BANDINDEX
-0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856               : core energies in Ry (grep :1S
case.scf) /S K-edge
1.6  0.6  : core-hole broadening (eV) for
both core states
0.1   : spectrometer broadening (eV)
  6    : SWITCH
  4    : SWITCH
  2    : NUMBER OF COLUMNS
    0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL -
switch 6,7 -
ONLY)*
/
/
/
For the M45 edge we specify 3D and 3D* edge values in Ryd. I am
not sure about the K-edge. The only core values available for
S-atom in the SCF file are:

    1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


Can someone help, how can I select the higher core energy?


The corresponding case.inop file is given below:

/* 1   number of k-points, first k-point
-10.0 10.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 K      optional line: for XMCD of 1st atom and K-edge
6             number of choices (columns in *outmat): 2: hex or
tetrag. case
1 Re xx
2 Re yy*/

/*OFF   ON/OFF   writes MME to unit 4 */

Am I missing anything here? Could someone help?

Thanks in advance.


Best regards,

KRISH




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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] XMCD S K-edge

2021-01-31 Thread KRISH 
Dear Wien2k Users,

My question is, I am not sure, how to choose the core_E2 value.

The only core values available for S-atom in the SCF file are:

   1.ATOM  S 4 CORE STATES

:1S 001: 1S-175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P*-10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


If I select Core_E2 as -175.486 and Core_E1 as any one of the remaining
values, I get NAN in the produced case.xmcd file for RIGHT_POL, LEFT_POL,
and XAS;. Has anyone ever tried K-edge XMCD? Could someone help me?

Best regards,

KRISH



On Mon, 25 Jan 2021 at 16:00, KRISH  wrote:

> Dear WIEN2k users,
>
> The above mentioned case.injoint input file gives me syntax error when I do
> x joint -up
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
> /home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
> Image  PCRoutineLineSource
> joint  00420A0E  Unknown   Unknown  Unknown
> joint  00443534  Unknown   Unknown  Unknown
> joint  0040B368  MAIN__196  joint.f
> joint  00402E5E  Unknown   Unknown  
> Unknownlibc-2.17.so   2B6258A68C05  __libc_start_main Unknown  
> Unknown
> joint  00402D69  Unknown   Unknown  Unknown
> 0.002u 0.003s 0:00.00 0.0%0+0k 0+8io 0pf+0w
> error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed
>
>
> I am not sure how to fix this. Could someone help me?
>
> Thank you.
> KRISH
>
> On Fri, 22 Jan 2021 at 18:14, KRISH  wrote:
>
>> Dear Wien2k Users,
>>
>> I am using wien2k 18.2 for the computation of XMCD spectra.
>> I tried to compute S K-edge XMCD spectra for my system (US). However,
>> whilst doing that I encountered a problem for the specification K-edge
>> values in the case.injoint file.
>> The injoint is given below.
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> *1     : LOWER,UPPER and (optional) UPPER-VAL
>> BANDINDEX-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN
>> rydeV: output units  eV / ryd  /
>> cm-1XMCD  : omitt these 4 lines for
>> non-XMCD-175.4856   : core energies in Ry (grep :1S case.scf)
>> /S K-edge1.6  0.6  : core-hole broadening (eV) for both
>> core states0.1   : spectrometer broadening (eV)
>> 6: SWITCH 4: SWITCH
>> 2: NUMBER OF COLUMNS   0.1  0.1  0.3  :
>> BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)*
>>
>> For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure
>> about the K-edge. The only core values available for S-atom in the SCF file
>> are:
>>
>>1.ATOM  S 4 CORE STATES
>>
>> :1S 001: 1S-175.486319774 Ry
>>
>> :2S 001: 2S -14.239790578 Ry
>>
>> :2PP001: 2P*-10.243054336 Ry
>>
>> :2P 001: 2P -10.150333457 Ry
>>
>>
>> Can someone help, how can I select the higher core energy?
>>
>>
>> The corresponding case.inop file is given below:
>>
>>
>>
>>
>>
>>
>> * 1   number of k-points, first k-point-10.0 10.0  Emin, Emax
>> for matrix elements, NBvalMAXXMCD 1 K  optional line: for XMCD of 1st
>> atom and K-edge6 number of choices (columns in *outmat): 2: hex
>> or tetrag. case1 Re xx2 Re yy*
>>
>> *OFF   ON/OFF   writes MME to unit 4 *
>>
>> Am I missing anything here? Could someone help?
>>
>> Thanks in advance.
>>
>>
>> Best regards,
>>
>> KRISH
>>
>>
>>
>>
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Re: [Wien] XMCD S K-edge

2021-01-25 Thread Gavin Abo 
It looks like the error is most likely because you gave the program one 
core value (E_core1 of -175.4856 on line 5) when it must have two.


As seen under section "8.11.3 Input" on page 170 of the WIEN2k 19.1/19.2 
usersguide [1], the joint program also must have as input an E_core2 
value in case.injoint.


In addition, the joint program most likely only reads one "/:/ 
SWITCH/"**/line in case.injoint (the 6 value in your case).  So after 
you have resolved the current error, later on you might encounter 
another error due to the second "/:/ SWITCH/"**/line (with the 4 value).


Also, after you read about the SRC_joint bug fix under VERSION_19.1: 
17.6.2019 on the updates page [2] which would be a joint program bug in 
previous versions such as the WIEN2k 18.2 version that you are using, 
you will probably want to use the latest WIEN2k version (currently 
WIEN2k 19.2).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] http://www.wien2k.at/reg_user/updates/

On 1/25/2021 3:30 AM, KRISH wrote:

Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax error when 
I do

x joint -up

forrtl: severe (59): list-directed I/O syntax error, unit 5, file 
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLineSource
joint  00420A0E  Unknown   Unknown  Unknown
joint  00443534  Unknown   Unknown  Unknown
joint  0040B368  MAIN__196  joint.f
joint  00402E5E  Unknown   Unknown  Unknown
libc-2.17.so  2B6258A68C05  __libc_start_main 
Unknown  Unknown
joint  00402D69  Unknown   Unknown  Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed

I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH > wrote:


Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US).
However, whilst doing that I encountered a problem for the
specification K-edge values in the case.injoint file.
The injoint is given below.
/
/
/*1     : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
-0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856               : core energies in Ry (grep :1S case.scf)
/S K-edge
1.6  0.6  : core-hole broadening (eV) for both
core states
0.1   : spectrometer broadening (eV)
 6    : SWITCH
 4    : SWITCH
 2    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL -
switch 6,7 -
ONLY)*
/
/
/
For the M45 edge we specify 3D and 3D* edge values in Ryd. I am
not sure about the K-edge. The only core values available for
S-atom in the SCF file are:

   1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry

Can someone help, how can I select the higher core energy?

The corresponding case.inop file is given below:

/* 1   number of k-points, first k-point -10.0 10.0 
Emin, Emax for matrix elements, NBvalMAX XMCD 1 K      optional
line: for XMCD of 1st atom and K-edge 6             number of
choices (columns in *outmat): 2: hex or tetrag. case 1
Re xx 2 Re yy*/

/*OFF   ON/OFF   writes MME to unit 4 */

Am I missing anything here? Could someone help?

Thanks in advance.

Best regards,

KRISH

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Re: [Wien] XMCD S K-edge

2021-01-25 Thread KRISH 
Dear WIEN2k users,

The above mentioned case.injoint input file gives me syntax error when I do
x joint -up

forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/krish/WIEN2k/us-lsda-op-xm2/us-lsda-op-xm2.injoint
Image  PCRoutineLine
Source
joint  00420A0E  Unknown   Unknown  Unknown
joint  00443534  Unknown   Unknown  Unknown
joint  0040B368  MAIN__196  joint.f
joint  00402E5E  Unknown   Unknown
Unknownlibc-2.17.so   2B6258A68C05  __libc_start_main
Unknown  Unknown
joint  00402D69  Unknown   Unknown  Unknown
0.002u 0.003s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
error: command   /opt/ohpc/pub/wien2k/18.2/joint upjoint.def   failed


I am not sure how to fix this. Could someone help me?

Thank you.
KRISH

On Fri, 22 Jan 2021 at 18:14, KRISH  wrote:

> Dear Wien2k Users,
>
> I am using wien2k 18.2 for the computation of XMCD spectra.
> I tried to compute S K-edge XMCD spectra for my system (US). However,
> whilst doing that I encountered a problem for the specification K-edge
> values in the case.injoint file.
> The injoint is given below.
>
>
>
>
>
>
>
>
>
>
>
>
>
> *1     : LOWER,UPPER and (optional) UPPER-VAL
> BANDINDEX-0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN
> rydeV: output units  eV / ryd  /
> cm-1XMCD  : omitt these 4 lines for
> non-XMCD-175.4856   : core energies in Ry (grep :1S case.scf)
> /S K-edge1.6  0.6  : core-hole broadening (eV) for both
> core states0.1   : spectrometer broadening (eV)
> 6: SWITCH 4: SWITCH
> 2: NUMBER OF COLUMNS   0.1  0.1  0.3  :
> BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY)*
>
> For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure
> about the K-edge. The only core values available for S-atom in the SCF file
> are:
>
>1.ATOM  S 4 CORE STATES
>
> :1S 001: 1S-175.486319774 Ry
>
> :2S 001: 2S -14.239790578 Ry
>
> :2PP001: 2P*-10.243054336 Ry
>
> :2P 001: 2P -10.150333457 Ry
>
>
> Can someone help, how can I select the higher core energy?
>
>
> The corresponding case.inop file is given below:
>
>
>
>
>
>
> * 1   number of k-points, first k-point-10.0 10.0  Emin, Emax
> for matrix elements, NBvalMAXXMCD 1 K  optional line: for XMCD of 1st
> atom and K-edge6 number of choices (columns in *outmat): 2: hex
> or tetrag. case1 Re xx2 Re yy*
>
> *OFF   ON/OFF   writes MME to unit 4 *
>
> Am I missing anything here? Could someone help?
>
> Thanks in advance.
>
>
> Best regards,
>
> KRISH
>
>
>
>
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Re: [Wien] XMCD S K-edge

2021-01-22 Thread Peter Blaha 
Why would you like to specify a different (higher) core energy. It is 
well known that DFT core energies are not good representations of the 
experimental edge energy.


If you specify a different energy, you get a core wavefucntion which is 
diverging at larger distance from the nucleus and you matrix elements 
would be wrong.


Am 1/22/21 um 1:44 PM schrieb KRISH:

Dear Wien2k Users,

I am using wien2k 18.2 for the computation of XMCD spectra.
I tried to compute S K-edge XMCD spectra for my system (US). However, 
whilst doing that I encountered a problem for the specification K-edge 
values in the case.injoint file.

The injoint is given below.
/
/
/*1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
-0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
XMCD  : omitt these 4 lines for non-XMCD
-175.4856               : core energies in Ry (grep :1S case.scf) /S K-edge
1.6  0.6  : core-hole broadening (eV) for both core 
states

0.1   : spectrometer broadening (eV)
  6    : SWITCH
  4    : SWITCH
  2    : NUMBER OF COLUMNS
    0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)*
/
/
/
For the M45 edge we specify 3D and 3D* edge values in Ryd. I am not sure 
about the K-edge. The only core values available for S-atom in the SCF 
file are:


    1.ATOM S 4 CORE STATES

:1S 001: 1S -175.486319774 Ry

:2S 001: 2S -14.239790578 Ry

:2PP001: 2P* -10.243054336 Ry

:2P 001: 2P -10.150333457 Ry


Can someone help, how can I select the higher core energy?


The corresponding case.inop file is given below:

/* 1   number of k-points, first k-point
-10.0 10.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 K      optional line: for XMCD of 1st atom and K-edge
6             number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2 Re yy*/

/*OFF   ON/OFF   writes MME to unit 4 */

Am I missing anything here? Could someone help?

Thanks in advance.


Best regards,

KRISH




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