[Ifeffit] calibrating and aligning samples for LCF
Monson, Todd
tmonson at sandia.gov
Mon May 24 16:39:56 CDT 2010
I have XAFS data from several Fe nanoparticle samples as well as some Fe and Fe oxide standards collected during two different months. I would like to fit the Fe nanoparticle data using LCF and the Fe & Fe oxide standards. Data collected from Fe foil during the two months have been calibrated in energy. What is the best way to calibrate or align the other nanoparticle samples and standards collected during both of these sessions prior to doing LCF?
Thanks,
Todd
-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request at millenia.cars.aps.anl.gov
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Subject: Ifeffit Digest, Vol 87, Issue 28
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Today's Topics:
1. XANES and DOS calculations (Joanna Czapla)
----------------------------------------------------------------------
Message: 1
Date: Sat, 22 May 2010 17:21:41 +0200
From: Joanna Czapla <czapla.asia at gmail.com>
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] XANES and DOS calculations
Message-ID:
<AANLkTimVJVPZoDKuU0NW8GEr9wdrrOI7OyfaAeOxSzMN at mail.gmail.com>
Content-Type: text/plain; charset=windows-1252
Dear Feff Users,
first of all I must admit that I am a total beginner and probably there are some things which I don?t understand very well.
I need to make XANES and DOS calculations for K-edge of sulfur and then compare them with experiment. I use feff 8.4.
First, I started from inorganic compounds such as CdS. I generated feff.inp file in ATOMS and first run feff with default values (generated by ATOMS). The fit wasn?t perfect so I started to change parameters-FMS and SCF but there was so significant improvement. I can only add that others fit are even worse. My question is which parameter I should change or which card should I add to make XANES calculations better? Maybe you can recommend any paper?
The second question is about DOS calculations. I took the pDOS functions for each atom, set Fermi level from ldosNN files, but the main peaks are below this level and I don?t have any correspondence with XANES spectrum. For other compounds I have the same problem.
Should I add any extra shift?
I will be grateful for your advice.
Regards
Joanna Czapla
I add the original feff.inp file generated by ATOMS:
* This feff8 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE name: CdS (greenockite) (cubic zinc sulfide structure)
TITLE formula: CdS
TITLE sites: Cd1,S1
TITLE refer1: wyckoff 1,III,110
TITLE refer2:
TITLE schoen:
TITLE notes1: cubic zinc sulfide structure
* S K edge energy = 2472.0 eV
EDGE K
S02 1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 0
*** ixc=0 means to use Hedin-Lundqvist
* ixc [ Vr Vi ]
EXCHANGE 0
*** Radius of small cluster for
*** self-consistency calculation
*** A sphere including 2 shells is
*** a good choice
*** l_scf = 0 for a solid, 1 for a molecule
* r_scf [ l_scf n_scf ca ]
SCF 4.0
*** Upper limit of XANES calculation.
*** This *must* be uncommented to
*** make Feff calculate full multiple
*** scattering rather than a path expansion
* kmax [ delta_k delta_e ]
XANES 4.0
*** Radius of cluster for Full Multiple
*** Scattering calculation
*** l_fms = 0 for a solid, 1 for a molecule
* r_fms l_fms
FMS 5.54240 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
LDOS -30 20 0.1
*** for EXAFS: RMAX 8.0 and uncomment
*** the EXAFS card
RPATH 0.1
*EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 16 S 2 2 0.001
1 48 Cd 3 3 4
2 16 S 2 2 4
ATOMS * this list contains 87 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 S1 0.00000 0
-1.45450 1.45450 1.45450 1 Cd1 2.51927 1
1.45450 -1.45450 1.45450 1 Cd1 2.51927 2
1.45450 1.45450 -1.45450 1 Cd1 2.51927 3
-1.45450 -1.45450 -1.45450 1 Cd1 2.51927 4
2.90900 2.90900 0.00000 2 S1 4.11395 5
-2.90900 2.90900 0.00000 2 S1 4.11395 6
2.90900 -2.90900 0.00000 2 S1 4.11395 7
-2.90900 -2.90900 0.00000 2 S1 4.11395 8
2.90900 0.00000 2.90900 2 S1 4.11395 9
-2.90900 0.00000 2.90900 2 S1 4.11395 10
0.00000 2.90900 2.90900 2 S1 4.11395 11
0.00000 -2.90900 2.90900 2 S1 4.11395 12
2.90900 0.00000 -2.90900 2 S1 4.11395 13
-2.90900 0.00000 -2.90900 2 S1 4.11395 14
0.00000 2.90900 -2.90900 2 S1 4.11395 15
0.00000 -2.90900 -2.90900 2 S1 4.11395 16
4.36350 1.45450 1.45450 1 Cd1 4.82403 17
1.45450 4.36350 1.45450 1 Cd1 4.82403 18
-4.36350 -1.45450 1.45450 1 Cd1 4.82403 19
-1.45450 -4.36350 1.45450 1 Cd1 4.82403 20
1.45450 1.45450 4.36350 1 Cd1 4.82403 21
-1.45450 -1.45450 4.36350 1 Cd1 4.82403 22
-4.36350 1.45450 -1.45450 1 Cd1 4.82403 23
-1.45450 4.36350 -1.45450 1 Cd1 4.82403 24
4.36350 -1.45450 -1.45450 1 Cd1 4.82403 25
1.45450 -4.36350 -1.45450 1 Cd1 4.82403 26
-1.45450 1.45450 -4.36350 1 Cd1 4.82403 27
1.45450 -1.45450 -4.36350 1 Cd1 4.82403 28
5.81800 0.00000 0.00000 2 S1 5.81800 29
-5.81800 0.00000 0.00000 2 S1 5.81800 30
0.00000 5.81800 0.00000 2 S1 5.81800 31
0.00000 -5.81800 0.00000 2 S1 5.81800 32
0.00000 0.00000 5.81800 2 S1 5.81800 33
0.00000 0.00000 -5.81800 2 S1 5.81800 34
-4.36350 4.36350 1.45450 1 Cd1 6.34002 35
4.36350 -4.36350 1.45450 1 Cd1 6.34002 36
-4.36350 1.45450 4.36350 1 Cd1 6.34002 37
-1.45450 4.36350 4.36350 1 Cd1 6.34002 38
4.36350 -1.45450 4.36350 1 Cd1 6.34002 39
1.45450 -4.36350 4.36350 1 Cd1 6.34002 40
4.36350 4.36350 -1.45450 1 Cd1 6.34002 41
-4.36350 -4.36350 -1.45450 1 Cd1 6.34002 42
4.36350 1.45450 -4.36350 1 Cd1 6.34002 43
1.45450 4.36350 -4.36350 1 Cd1 6.34002 44
-4.36350 -1.45450 -4.36350 1 Cd1 6.34002 45
-1.45450 -4.36350 -4.36350 1 Cd1 6.34002 46
5.81800 2.90900 2.90900 2 S1 7.12557 47
-5.81800 2.90900 2.90900 2 S1 7.12557 48
2.90900 5.81800 2.90900 2 S1 7.12557 49
-2.90900 5.81800 2.90900 2 S1 7.12557 50
5.81800 -2.90900 2.90900 2 S1 7.12557 51
-5.81800 -2.90900 2.90900 2 S1 7.12557 52
2.90900 -5.81800 2.90900 2 S1 7.12557 53
-2.90900 -5.81800 2.90900 2 S1 7.12557 54
2.90900 2.90900 5.81800 2 S1 7.12557 55
-2.90900 2.90900 5.81800 2 S1 7.12557 56
2.90900 -2.90900 5.81800 2 S1 7.12557 57
-2.90900 -2.90900 5.81800 2 S1 7.12557 58
5.81800 2.90900 -2.90900 2 S1 7.12557 59
-5.81800 2.90900 -2.90900 2 S1 7.12557 60
2.90900 5.81800 -2.90900 2 S1 7.12557 61
-2.90900 5.81800 -2.90900 2 S1 7.12557 62
5.81800 -2.90900 -2.90900 2 S1 7.12557 63
-5.81800 -2.90900 -2.90900 2 S1 7.12557 64
2.90900 -5.81800 -2.90900 2 S1 7.12557 65
-2.90900 -5.81800 -2.90900 2 S1 7.12557 66
2.90900 2.90900 -5.81800 2 S1 7.12557 67
-2.90900 2.90900 -5.81800 2 S1 7.12557 68
2.90900 -2.90900 -5.81800 2 S1 7.12557 69
-2.90900 -2.90900 -5.81800 2 S1 7.12557 70
-7.27250 1.45450 1.45450 1 Cd1 7.55780 71
-1.45450 7.27250 1.45450 1 Cd1 7.55780 72
7.27250 -1.45450 1.45450 1 Cd1 7.55780 73
1.45450 -7.27250 1.45450 1 Cd1 7.55780 74
4.36350 4.36350 4.36350 1 Cd1 7.55780 75
-4.36350 -4.36350 4.36350 1 Cd1 7.55780 76
-1.45450 1.45450 7.27250 1 Cd1 7.55780 77
1.45450 -1.45450 7.27250 1 Cd1 7.55780 78
7.27250 1.45450 -1.45450 1 Cd1 7.55780 79
1.45450 7.27250 -1.45450 1 Cd1 7.55780 80
-7.27250 -1.45450 -1.45450 1 Cd1 7.55780 81
-1.45450 -7.27250 -1.45450 1 Cd1 7.55780 82
-4.36350 4.36350 -4.36350 1 Cd1 7.55780 83
4.36350 -4.36350 -4.36350 1 Cd1 7.55780 84
1.45450 1.45450 -7.27250 1 Cd1 7.55780 85
-1.45450 -1.45450 -7.27250 1 Cd1 7.55780 86
END
2010/5/21 <ifeffit-request at millenia.cars.aps.anl.gov>:
> Send Ifeffit mailing list submissions to ? ? ?
> ?ifeffit at millenia.cars.aps.anl.gov
>
> To subscribe or unsubscribe via the World Wide Web, visit ? ? ?
> ?http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body 'help' to ? ? ?
> ?ifeffit-request at millenia.cars.aps.anl.gov
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> Today's Topics:
>
> ? 1. fitting (mohamed sobhy)
> ? 2. update error in Windows 7 (pkraal at geo.uu.nl) ? 3. Re: update
> error in Windows 7 (Laurent Menard) ? 4. Re: update error in Windows 7
> (Bryan Gauntt)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 20 May 2010 14:14:18 -0700 (PDT)
> From: mohamed sobhy <bakhshwan1981 at yahoo.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] fitting
> Message-ID: <725080.73390.qm at web50302.mail.re2.yahoo.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear all thanks for your help and explanation about the background I
> fitted my data after removing the background and in the attached file
> I got this fitting, although all the values are good but I think the coordination number should be less than 8 (for the first shell) due to irradiation.
> So how can I get the right coordination number?
> How to improve the fitting of second shell?
> thanks
>
>
>
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> ------------------------------
>
> Message: 2
> Date: Fri, 21 May 2010 12:09:24 +0200
> From: pkraal at geo.uu.nl
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] update error in Windows 7
> Message-ID:
> ? ? ? ?<3ded096a7acb18ecc34d49196967ce21.squirrel at webmail.geo.uu.nl>
> Content-Type: text/plain;charset=iso-8859-1
>
> Dear sir or madam,
>
> I am using IFEFFIT on a Windows 7 system. When the runner informs that
> updates are available, I select to download and install them. Then,
> the first package is downloaded, but during expanding and installation
> of this package the update basically stops and the runner gives an
> error associated with access to bin/athena.exe. Windows 7 (like Vista
> pretty easily stressed when you try to change software) does not
> inform me that a program is trying to change the system or whatever,
> so I don't know what to do. Is there anybody out there with similar
> problems and maybe, even better, a solution?
>
> Regards and many thanks,
>
> Peter Kraal.
>
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 21 May 2010 09:23:38 -0400
> From: "Laurent Menard" <menard at email.unc.edu>
> To: "'XAFS Analysis using Ifeffit'"
> ? ? ? ?<ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] update error in Windows 7
> Message-ID: <01cb01caf8e8$d2cc0e90$78642bb0$@unc.edu>
> Content-Type: text/plain; ? ? ? charset="US-ASCII"
>
> Peter,
>
> You need to make sure you have permission in Windows to write to the
> IFEFFIT folder. ?If I remember correctly all you have to do is right
> click on the IFEFFIT folder, select Properties. ?Go to the Security
> Tab and then select the Edit button. ?Make sure that under Users all
> of the "allow" boxes are checked then click OK. ?IFEFFIT should
> install the updates the next time it checks for updates.
>
> Regards,
> Laurent
>
>
>
> -----Original Message-----
> From: ifeffit-bounces at millenia.cars.aps.anl.gov
> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of
> pkraal at geo.uu.nl
> Sent: Friday, May 21, 2010 6:09 AM
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] update error in Windows 7
>
> Dear sir or madam,
>
> I am using IFEFFIT on a Windows 7 system. When the runner informs that
> updates are available, I select to download and install them. Then,
> the first package is downloaded, but during expanding and installation
> of this package the update basically stops and the runner gives an
> error associated with access to bin/athena.exe. Windows 7 (like Vista
> pretty easily stressed when you try to change software) does not
> inform me that a program is trying to change the system or whatever,
> so I don't know what to do. Is there anybody out there with similar
> problems and maybe, even better, a solution?
>
> Regards and many thanks,
>
> Peter Kraal.
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Fri, 21 May 2010 09:26:01 -0400
> From: Bryan Gauntt <bdg160 at psu.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] update error in Windows 7
> Message-ID:
> ? ? ? ?<AANLkTikFXm8cspcd65cHnFcT7R9MN78Gf8gjwBAY6oWB at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear Peter,
> I found that setting both Artemis and Athena to run in compatibility
> mode (XP Service Pack 3) did the trick for me. ?You can do this by
> locating the executables in the start menu and right clicking them.
> Select "properties" and then the "compatibility" tab. Under
> "compatibility mode" select the box next to "Run this program in
> compatibility mode," and then select Windows XP (Service Pack 3) from
> the drop-down list.
>
> Best of luck,
> Bryan Gauntt
>
> On Fri, May 21, 2010 at 6:09 AM, ?<pkraal at geo.uu.nl> wrote:
>> Dear sir or madam,
>>
>> I am using IFEFFIT on a Windows 7 system. When the runner informs
>> that updates are available, I select to download and install them.
>> Then, the first package is downloaded, but during expanding and
>> installation of this package the update basically stops and the
>> runner gives an error associated with access to bin/athena.exe.
>> Windows 7 (like Vista pretty easily stressed when you try to change
>> software) does not inform me that a program is trying to change the
>> system or whatever, so I don't know what to do. Is there anybody out
>> there with similar problems and maybe, even better, a solution?
>>
>> Regards and many thanks,
>>
>> Peter Kraal.
>>
>> _______________________________________________
>> Ifeffit mailing list
>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>>
>
>
>
> --
> Bryan D. Gauntt
>
> PhD Candidate
> Department of Materials Science and Engineering
> 274 Materials Research Lab
> Penn State University
> (814) 574-2751
>
>
> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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>
>
> End of Ifeffit Digest, Vol 87, Issue 27
> ***************************************
>
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