[Wien] XMCD S K-edge
KRISH
krish.odc at gmail.com
Wed Feb 3 17:38:55 CET 2021
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 LEFT RIGHT ALL KP: 1 NEMIN NEMAX :
1 54 dE:*****10.00 K: 1 1s 1 NaN NaN
1s 2 NaN NaN 1s 3 NaN NaN
1s 4 NaN NaN 1s 5 NaN NaN
1s 6 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:
*99999 1 number of k-points, first k-point -25.0 10.0 9999 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 <x><x>2......Re
<y><y>3......Re <z><z>4......Re <x><y>5......Re <x><z>6......Re
<y><z>7......Im <x><y>8......Im <x><z>9......Im <y><z>*
How can I fix this? Could you help me?
Thank you.
KRISH
On Mon, 1 Feb 2021 at 19:36, KRISH <krish.odc at 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 <krish.odc at 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 <krish.odc at 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 PC Routine Line Source
>>> joint 0000000000420A0E Unknown Unknown Unknown
>>> joint 0000000000443534 Unknown Unknown Unknown
>>> joint 000000000040B368 MAIN__ 196 joint.f
>>> joint 0000000000402E5E Unknown Unknown Unknownlibc-2.17.so 00002B6258A68C05 __libc_start_main Unknown Unknown
>>> joint 0000000000402D69 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 <krish.odc at 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 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL
>>>> BANDINDEX-0.0000 0.00100 1.0000 : 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:
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> *9999 1 number of k-points, first k-point-10.0 10.0 9999 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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