No subject
Thu Jan 31 20:04:40 CET 2013
I appreciate if you can clarify this issue.
Thanks,
Jianxin
From: Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<=
mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Mon, 11 Feb 2013 14:00:17 -0700
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto=
:wien at zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Questions regarding xspec and optic
I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of tim=
e making the fixes to the 11.1 source code that have already been corrected=
in 12.1.
I see the following possible problems that can be avoided by using 12.1 ins=
tead 11.1.
In your step 4, you are using runsp_lapw for a "complex" calculation. If y=
ou look at the script "runsp_lapw" in 11.1, you should find that it always =
runs as a "normal" calculation unless you "manually" change it so that it r=
uns as a "complex" calculation. An improvement was made in 12.1, so that t=
he script "automatically" runs as a "complex" calculation when it detects t=
he case.in1c file.
I see that you are also using x opticc -so -up. See what is says for SRC_o=
ptic of version 12.1 on the updates page:
http://www.wien2k.at/reg_user/updates/
On 2/11/2013 8:45 AM, prasenjit roy wrote:
Dear WIEN2k users and Prof. Blaha,
I am using WIEN11.1 version. While doing the XANES and XMC=
D calculations I faced few problems, which I have arranged below. I searche=
d the mailing list, and also the Exercise11.pdf<http://www.wien2k.at/reg_us=
er/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf> but did not find t=
he appropriate solution. My System is Fe2P, S.grp - 189. Metallic. Unitcell=
contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: 2c, P2:1b).
1. For XANES: If my structure file contains atoms with multic=
plicity > 1 (in my case, 3), then after making the supercell (1x1x2), if I =
remove one 1s electron from Fe1, it actually creating 3 core-holes instead =
of 1 (inside the supercell). So How should I create the case.struct file at=
the first place?
2. For obtaining XANES without core-hole, { and also with cor=
e-hole } do I need to create k-points over the whole BZ ( in chapter 8.16 o=
f UG (pp 156), it is written that for X-ray ABS spectra, eigenvalue must be=
calculated over whole BZ )?
3. Is the Energy window in case.inxs depends on EMAX, NBANDS =
in case.in1c?
4. For XMCD, I need only K-edge . Even for that should I do S=
O calculation? If yes, as far as I understood, the lineup of steps will loo=
k like this after creating the unit-cell,:: a) Init_lapw ; b) Initso_lapw (=
or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) put FERMI in cas=
e.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc -so -up ; h) =
x joint -up ; i) x kram -up .
For more accurate calculation, should I use core-hole appr=
oach for XMCD, as suggested here<http://www.wien2k.at/reg_user/textbooks/WI=
EN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf>?
Thank you very much In Advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
_______________________________________________
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Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>http=
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
_______________________________________________ Wien mailing list Wien at zeus=
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Content-Transfer-Encoding: quoted-printable
<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dus-ascii"=
>
</head>
<body style=3D"color: rgb(0, 0, 0); font-size: 14px; font-family: Calibri, =
sans-serif; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-b=
reak: after-white-space; ">
<div>
<div>
<div>Hi Gavin, </div>
<div><br>
</div>
<div>>In your step 4, you are using runsp_lapw for a "complex"=
calculation. If you look at the script "runsp_lapw" in 11.=
1, you should find that it always runs as a "normal" calculation =
unless you "manually" change it so >that it runs as a "co=
mplex" calculation.
An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
file.</div>
</div>
</div>
<div><br>
</div>
<div>I recall I did a quick test with both version 11.1 and version 12.1 wh=
en the latter was available. Here is the log</div>
<div><br>
</div>
<div>Version 12. 1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c</div>
<div>Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c</div>
<div>Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c</div>
<div>Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:39:09 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Version 11.1</div>
<div><br>
</div>
<div>
<div>Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p</div>
<div>Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p</div>
<div>Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p</div>
<div>Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d</div>
<div>Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p</div>
<div>Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -up</div>
<div>Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn</div>
<div>Wed Jul 11 14:43:07 MST 2012> (x) mixer</div>
</div>
<div><br>
</div>
<div>From the log, it seems to me "runsp_lapw" in the version 11.=
1 was doing the same as that in the version 12.1. [On the other hand, with =
"so" option, if we "run_lapw", lapw2 will run "com=
plex" automatically.]</div>
<div>I appreciate if you can clarify this issue. </div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks, </div>
<div><br>
</div>
<div>Jianxin</div>
<div><br>
</div>
<div><br>
</div>
<span id=3D"OLK_SRC_BODY_SECTION">
<div style=3D"font-family:Calibri; font-size:11pt; text-align:left; color:b=
lack; BORDER-BOTTOM: medium none; BORDER-LEFT: medium none; PADDING-BOTTOM:=
0in; PADDING-LEFT: 0in; PADDING-RIGHT: 0in; BORDER-TOP: #b5c4df 1pt solid;=
BORDER-RIGHT: medium none; PADDING-TOP: 3pt">
<span style=3D"font-weight:bold">From: </span>Gavin Abo <<a href=3D"mail=
to:gsabo at crimson.ua.edu">gsabo at crimson.ua.edu</a>><br>
<span style=3D"font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k=
users <<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.the=
ochem.tuwien.ac.at</a>><br>
<span style=3D"font-weight:bold">Date: </span>Mon, 11 Feb 2013 14:00:17 -07=
00<br>
<span style=3D"font-weight:bold">To: </span>A Mailing list for WIEN2k users=
<<a href=3D"mailto:wien at zeus.theochem.tuwien.ac.at">wien at zeus.theochem.=
tuwien.ac.at</a>><br>
<span style=3D"font-weight:bold">Subject: </span>Re: [Wien] Questions regar=
ding xspec and optic<br>
</div>
<div><br>
</div>
<blockquote id=3D"MAC_OUTLOOK_ATTRIBUTION_BLOCKQUOTE" style=3D"BORDER-LEFT:=
#b5c4df 5 solid; PADDING:0 0 0 5; MARGIN:0 0 0 5;">
<div>
<div text=3D"#000000" bgcolor=3D"#FFFFFF">
<div class=3D"moz-cite-prefix">I suggest you upgrade to Wien2k 12.1, unless=
you want to spend a lot of time making the fixes to the 11.1 source code t=
hat have already been corrected in 12.1.<br>
<br>
I see the following possible problems that can be avoided by using 12.1 ins=
tead 11.1.<br>
<br>
In your step 4, you are using runsp_lapw for a "complex" calculat=
ion. If you look at the script "runsp_lapw" in 11.1, you sh=
ould find that it always runs as a "normal" calculation unless yo=
u "manually" change it so that it runs as a "complex" c=
alculation.
An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
file.<br>
<br>
I see that you are also using x opticc -so -up. See what is says for =
SRC_optic of version 12.1 on the updates page:<br>
<br>
<a class=3D"moz-txt-link-freetext" href=3D"http://www.wien2k.at/reg_user/up=
dates/">http://www.wien2k.at/reg_user/updates/</a><br>
<br>
On 2/11/2013 8:45 AM, prasenjit roy wrote:<br>
</div>
<blockquote cite=3D"mid:CAFoF3YKcEWC06g45c1aRcWW3bq+0T2bRLb3oZw8SciqtoK=
W1dw at mail.gmail.com" type=3D"cite">
Dear WIEN2k users and Prof. Blaha,
<div><br>
</div>
<div><br>
</div>
<div> I am usi=
ng WIEN11.1 version. While doing the XANES and XMCD calculations I faced fe=
w problems, which I have arranged below. I searched the mailing list, and a=
lso the <a moz-do-not-send=3D"true" href=3D"http://www.wien2k.at/reg_u=
ser/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf">Exercise11.pdf</a=
>
but did not find the appropriate solution. My System is Fe2P, S.grp - 189.=
Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: =
2c, P2:1b).</div>
<div><br>
</div>
<div> 1. For XANES: If my s=
tructure file contains atoms with multicplicity > 1 (in my case, 3), the=
n after making the supercell (1x1x2), if I remove one 1s electron from Fe1,=
it actually creating 3 core-holes instead of 1 (inside the supercell).
So How should I create the case.struct file at the first place?</div>
<div><br>
</div>
<div> 2. For obtaining XANE=
S without core-hole, { and also with core-hole } do I need to create k-poin=
ts over the whole BZ ( in chapter 8.16 of UG (pp 156), it is written that f=
or X-ray ABS spectra, eigenvalue must be calculated over whole BZ )? <=
/div>
<div><br>
</div>
<div> 3. Is the Energy wind=
ow in case.inxs depends on EMAX, NBANDS in case.in1c?</div>
<div><br>
</div>
<div> 4. For XMCD, I need o=
nly K-edge . Even for that should I do SO calculation? If yes, as far as I =
understood, the lineup of steps will look like this after creating the unit=
-cell,:: a) Init_lapw ; b) Initso_lapw (or, symmetso -c ?); c) runsp_lapw
-so ; d) x kgen -so ; e) put FERMI in case.in2c ; f) runsp_lapw -so -c -s =
lapw1 -e lcore ; g) x opticc -so -up ; h) x joint -up ; i) x kram -up .</di=
v>
<div> For more=
accurate calculation, should I use core-hole approach for XMCD, =
as suggested
<a moz-do-not-send=3D"true" href=3D"http://www.wien2k.at/reg_user/textbooks=
/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf">
here</a>?</div>
<div><br>
</div>
<div> Thank you very=
much In Advance.</div>
<div><br>
</div>
<div><br>
</div>
<div>With Regards,<br clear=3D"all">
<div>Prasenjit Roy</div>
<div>Radboud University</div>
<div>Nijmegen</div>
</div>
<br>
<fieldset class=3D"mimeAttachmentHeader"></fieldset> <br>
<pre wrap=3D"">_______________________________________________
Wien mailing list
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ien.ac.at">Wien at zeus.theochem.tuwien.ac.at</a><a class=3D"moz-txt-link-free=
text" href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http=
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></pre>
</blockquote>
<br>
</div>
</div>
_______________________________________________ Wien mailing list <a href=
=3D"mailto:Wien at zeus.theochem.tuwien.ac.at">
Wien at zeus.theochem.tuwien.ac.at</a><a href=3D"http://zeus.theochem.tuwien.a=
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