Hello,
I have recently installed Demeter suite on my LinuxMint 20 machine with
all required dependencies met. Athena works well and Demeter passed all
tests during installation. When running Artemis however, there is an
issue with fits that persists with provided examples any any other
projects I open (including the ones done by colleagues and just re-run
on my machine).
After the fit (which completes fine and returns expected fit that looks
ok when comparing it to experiment), when inspecting the log file,
chi-square, reduced chi-square and R values are equal to 0 (example log
file attached bellow). No errors accompany the fit.
I am using Larch installed with anaconda, and Artemis uses Feff6
executable. I have re-installed Demeter and tried to get it to work with
Ifeffit but the error persists. I have found an existing git hub thread
dealing with similar issue
(https://github.com/bruceravel/demeter/issues/62) but no solution that I
could discern. Could it be an issue with my perl version (5.30.0)?
If someone has any ideas what the issue could be and how to fix it, I
would appreciate the help. Please let me know if I can provide any
additional information, and I apologize if there is something obvious I
may have missed.
Sincerely,
Ava
--
Ava Rajh
Name : Fit 4 (fzexv)
Description : fit to cu010k
Figure of merit : 4
Time of fit : 2021-03-26T12:12:21
Environment : Demeter 0.9.26 with perl 5.030000 and using Larch X.xx on
linux
Interface : Artemis (Wx 0.9932)
Prepared by : ava@ava-PC
Contact :
=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=
Independent points : 25.401
Number of variables : 4
Chi-square : 0.0000000
Reduced chi-square : 0.0000000
R-factor : 0.0000000
Number of data sets : 1
Happiness = 100.00/100 color = #D8E796
***** Note: happiness is a semantic parameter and should *****
***** NEVER be reported in a publication -- NEVER! *****
guess parameters:
ss_Cu1 = 0.00341875 # +/- 0.00003724 [0.00300]
dr_Cu1 = -0.00471435 # +/- 0.00045738 [-0.00504]
dE0 = 5.41536257 # +/- 0.14032983 [5.36177]
amp = 0.89986572 # +/- 0.00826589 [0.90000]
set parameters:
N1 = 1.00000000
Correlations between variables:
All other correlations below 0.4
===== Data set >> cu010k << ====================================
: file =
: name = cu010k
: k-range = 3.000 - 22.950
: dk = 1
: k-window = Hanning
: k-weight = 3
: R-range = 1 - 3
: dR = 0.0
: R-window = Hanning
: fitting space = r
: background function = no
: phase correction = no
: background removal =
: user-supplied epsilon_k = 0
: epsilon_k by k-weight = 3 -> 2.602e-04
: epsilon_r by k-weight = 3 -> 3.592e-01
: R-factor by k-weight = 1 -> 0.00434, 2 -> 0.00233, 3 -> 0.00246
name N S02 sigma^2 e0 delr Reff R
=================================================================================
[atoms] Cu.1 12.000 0.000 0.00000 0.000 0.00000 2.55270 2.55270
name ei third fourth
=================================================
[atoms] Cu.1 0.00000 0.00000 0.00000
=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=
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