[Wien] Questions regarding xspec and optic
Only 'case.symmat1up' was written. Why? Might be because you have K in case.inop, and the Wien2k user guide says For K, L1, and M1 edges, *only* case.symmat1up is written ...why X Joint in the later step giving error. Might be due to the problem in the joint section of x_lapw in Wien2k 11.1: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 2/17/2013 11:50 AM, Peter Blaha wrote: i) when a parallel calculation has a problem, try it without parallelization. In several mails on this list it was documented, that there were problems with opticpara. Maybe your version has not been corrected. ii) I'm not sure if XMCD works in parallel. As I said, try it non-parallel. With 2 nodes. Although the case.vectorsoup_xx files were written, why case.vectorsoup file is empty? I can only get the file without using -p tag and 1 node. Why? Because it is a parallel calculation. 2). Then I changed case.in2c and ran runsp_lapw -so -c -s lapw1 -e lcore -p. Edited case.inop like below: (N.B. the crystal has only 2 symmetries, Identity and reflection along z, with s.grp - P1) --case.inop- 343 1 number of k-points, first k-point -5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX XMCD 1K 6 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 2 Re yy 3 Re zz 7 Im xy 8 Im xz 9 Im yz ON1 ON/OFF writes MME to unit 4 1 --- 2). The 'case.mat_diagup' was empty before optic calculation. After running x opticc -up -so -p, 'case.symmatup', 'case.symmat2up' were empty. Only 'case.symmat1up' was written. Why? This is the reason why X Joint in the later step giving error. the input of joint looks like: --case.injoint 1 234 234 : 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 4: SWITCH 2: NUMBER OF COLUMNS 0.1 0.1 0.3: BROADENING (FOR DRUDE MODEL - switch 6,7 - ONLY) SWITCH: 0...JOINTDOS FOR EACH BAND COMBINATION 1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS 2...DOS FOR EACH BAND 3...DOS AS SUM OVER ALL BANDS 4...Im(EPSILON) 5...Im(EPSILON) for each band combination 6...INTRABAND contributions 7...INTRABAND contributions including band analysis So my question is where did I made mistake or skipped some essential step(s). Thank you very much in advance. With Regards, Prasenjit Roy Radboud University Nijmegen ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130217/d5d8be56/attachment.htm
[Wien] Questions regarding xspec and optic
Dear WIEN2k Users and Prof Blaha,
Thank you very much for your useful discussion. After
going
through the solutions given by you, I performed my calculations, and found
out the following things:
*1. For XANES: If my structure file contains atoms with**
multicplicity 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?*
As Prof Blaha suggested, we need to make a unitcell with the atoms having
different indices.
*2. For obtaining XANES without core-hole, { and also with**
core-hole } do I need to create k-points over the whole BZ ( in chapter**
8.16 of UG (pp 156), it is written that for X-ray ABS spectra,** eigenvalue
must be calculated over whole BZ )?*
In XANES we do not need Kmesh over whole BZ. For XMCD we need it.
PS: don't worry about runsp_lapw in 11.1 or 12.1 and complex. It
should be ok.
As Prof Blaha said, I did not find any problem with -c tag in 11.1. It
seems okay.
So, I calculated XAS spectra successfully. But the problem with XMCD still
remains. The Problems are arranged with numbering again. (N.B. the
magnetization direction is along z-axis. So it possibly has no problem with
WIEN 11.1)
1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I
ran the
command, runsp_lapw -so -c -p -cc 0.0005 -ec 0.5. With 2 nodes.
Although
the case.vectorsoup_xx files were written, why case.vectorsoup file is
empty? I
can only get the file without using -p tag and 1 node. Why?
2). Then I changed case.in2c and ran runsp_lapw -so -c -s lapw1 -e lcore
-p.
Edited case.inop like below: (N.B. the crystal has only 2 symmetries,
Identity
and reflection along z, with s.grp - P1)
--case.inop-
343 1 number of k-points, first k-point
-5.0 4.0 120 Emin, Emax for matrix elements, NBvalMAX
XMCD 1K
6 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2 Re yy
3 Re zz
7 Im xy
8 Im xz
9 Im yz
ON1 ON/OFF writes MME to unit 4
1
---
2). The 'case.mat_diagup' was empty before optic calculation. After running
x opticc -up -so -p, 'case.symmatup', 'case.symmat2up' were empty. Only
'case.symmat1up' was written. Why? This is the reason why X Joint in the
later step giving error.
the input of joint looks like:
--case.injoint
1 234 234 : 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
4: SWITCH
2: NUMBER OF COLUMNS
0.1 0.1 0.3: BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)
SWITCH:
0...JOINTDOS FOR EACH BAND COMBINATION
1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
2...DOS FOR EACH BAND
3...DOS AS SUM OVER ALL BANDS
4...Im(EPSILON)
5...Im(EPSILON) for each band combination
6...INTRABAND contributions
7...INTRABAND contributions including band analysis
So my question is where did I made mistake or skipped some essential
step(s).
Thank you very much in advance.
With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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[Wien] Questions regarding xspec and optic
1. For XANES: If my structure file contains atoms with
multicplicity 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?
You have to break symmetry and split a position off, so that you have
only one atom with a core hole. PS: 18 atom supercells could be a bit
small, but one can start with it...
2. For obtaining XANES without core-hole, { and also with
core-hole } do I need to create k-points over the whole BZ ( in chapter
8.16 of UG (pp 156), it is written that for X-ray ABS spectra,
eigenvalue must be calculated over whole BZ )?
For XANES you don't need a full k-mesh. For XMCD I do not know, but
would be surprised
3. Is the Energy window in case.inxs depends on EMAX,
NBANDS in case.in1c?
Of course. Without eigenvalues in this energy region, you cannot
calculate XANES .
4. For XMCD, I need only 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 .
For XMCD you always need SO.
PS: don't worry about runsp_lapw in 11.1 or 12.1 and complex. It
should be ok.
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
[Wien] Questions regarding xspec and optic
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 that have already been
corrected in 12.1.
I see the following possible problems that can be avoided by using 12.1
instead 11.1.
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 complex calculation. An improvement was made in
12.1, so that the script automatically runs as a complex calculation
when it detects the case.in1c file.
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:
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 XMCD calculations I faced few problems, which I have arranged
below. I searched the mailing list, and also the Exercise11.pdf
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf
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).
1. For XANES: If my structure file contains atoms with
multicplicity 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 core-hole } do I need to create k-points over the whole BZ ( in
chapter 8.16 of 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 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 .
For more accurate calculation, should I use
core-hole approach for XMCD, as suggested here
http://www.wien2k.at/reg_user/textbooks/WIEN2k_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] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs
with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so that it
is always normal unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
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 complex calculation. An
improvement was made in 12.1, so that the script automatically runs
as a complex calculation when it detects the case.in1c file.
I recall I did a quick test with both version 11.1 and version 12.1
when the latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
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 complex automatically.]
I appreciate if you can clarify this issue.
Thanks,
Jianxin
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[Wien] Questions regarding xspec and optic
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs with
runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following differences?
Notice that there is no set complex in 11.1, so that it is always normal
unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$mailto:username at
computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$mailto:username at
computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
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 complex calculation. An improvement was made in 12.1, so that the script
automatically runs as a complex calculation when it detects the case.in1c
file.
I recall I did a quick test with both version 11.1 and version 12.1 when the
latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
[Wien] Questions regarding xspec and optic
Ok, it looks like -so always runs as complex with runsp_lapw, but it
could affect a complex runsp_lapw calculation without -so.
On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c
file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on
your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
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 15:23:08 -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
run_lapw and runsp_lapw are different script files. Are both your
runs with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so
that it is always normal unless you manually change it in the
script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
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 complex calculation. An improvement was made in
12.1, so that the script automatically runs as a complex
calculation when it detects the case.in1c file.
I recall I did a quick test with both version 11.1 and version
12.1 when the latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
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 complex
automatically.]
I appreciate if you can clarify this issue.
Thanks,
Jianxin
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[Wien] Questions regarding xspec and optic
Gavin,
but it could affect a complex runsp_lapw calculation without -so.
Can you give me an example case that runsp_lapw for complex case without ?so
is breaking down in version 11.1 and what's the indicator for this breakdown?
I believe it is very important to have this point straightened out.
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 16:10:55 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
Ok, it looks like -so always runs as complex with runsp_lapw, but it could
affect a complex runsp_lapw calculation without -so.
On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:
Gavin,
I'm quite sure I ran both versions with runsp_lapw with a case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 15:23:08 -0700
To: A Mailing list for WIEN2k users wien at
zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Questions regarding xspec and optic
run_lapw and runsp_lapw are different script files. Are both your runs with
runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following differences?
Notice that there is no set complex in 11.1, so that it is always normal
unless you manually change it in the script file.
Wien2k 11.1
username at computername:~/WIEN2k11.1$mailto:username at
computername:%7E/WIEN2k11.1$ grep complex runsp_lapw
unset complex#set - complex calculation
Wien2k 12.1
username at computername:~/WIEN2k12.1$mailto:username at
computername:%7E/WIEN2k12.1$ grep complex runsp_lapw
set complex
set complex2
#unset complex#set - complex calculation
set complex2 = c
#--- complex
set complex = c
set complex2 = c
testinput$file.in1$complex error_input
if (! -e $file.in1${complex}_orig ) cp $file.in1${complex}
$file.in1${complex}_orig
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
if ( -e $file.in1${complex}_orig ) mv $file.in1${complex}_orig
$file.in1${complex}
if($status == 0 ) cp $file.in1${complex}new $file.in1${complex}
testinput$file.in2$complex2 error_input
testinput$file.indm$complex2 error_input
testinput$file.in1${complex}s lcore
testinput$file.in2${complex2}s error_input
testinput$file.in2$complex2 error_input
On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:
Hi Gavin,
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 complex calculation. An improvement was made in 12.1, so that the script
automatically runs as a complex calculation when it detects the case.in1c
file.
I recall I did a quick test with both version 11.1 and version 12.1 when the
latter was available. Here is the log
Version 12. 1
Wed Jul 11 14:37:36 MST 2012 (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012 (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012 (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012 (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012 (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012 (x) lcore -up
Wed Jul 11 14:39:09 MST 2012 (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012 (x) mixer
Version 11.1
Wed Jul 11 14:41:22 MST 2012 (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012 (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012 (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012 (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012 (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012 (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012 (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012 (x) lcore -up
Wed Jul 11 14:43:06 MST 2012 (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012 (x) mixer
