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How to determine FOLP parameters?
Dear FEFF users,
I am trying to calculate F K-edge XANES of some hydrogen containing solid
(several model compounds imitating partially fluorided hydroxyapatite) by
FEFF8.20.
Some of the calculation was done without trouble. However in a certain model (
see the attached file "feff_inp_1.txt"), the calculation stops with following
error messages:
WARNING: fatal error in subroutine corval. Try
to reduce ca1 in SCF card. If does not help,
SEND bug report to AUTHORS
CORVAL-1
(Please see also the attached file "log1_dat_1.txt".)
Following the advice in the error message, I changed ca1 in SCF card to 0.1 or
0.05, but unfortunately it did not work.
Then I changed the folp parameter in FOLP card (determining the magnitude of
overlapping the muffin-tin radii) as follows,
FOLP 4 0.8
and actually it did work. (If I am correct, this option means folp for the
other potentials are all set to be 1.0. )
However, I doubt this results because the shape of simulated XANES for the other
model by default folp (AFOLP) is significantly different from that by modified
folp (FOLP 4 0.8).
I am wondering if there are "strategies" for determining appropriately the folp
parameters. If there is, could someone kindly give me the advice?
Thank you very much for your help in advance.
H. Oji
--
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Hiroshi Oji, Dr.
SR Center
Ritsumeikan University
1-1-1 Noji-higashi
Kusatsu
Shiga 525-8577
JAPAN
E-mail oji-a@st.ritsumei.ac.jp
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
* This feff8 input file was generated by WebAtoms 1.7 (Atoms 3.0beta7)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE name: Fluorohydroxyapatite F=5% (lattice point data same as Hydroxyapatite except for F)
TITLE formula:
TITLE sites1: Ca1-2, O1-3, F, P
TITLE refer1: Nature 204 (1964) 1051-1052
TITLE schoen: c_6h^2
TITLE notes1: Kay M I, Young R A, Posner A S.
TITLE notes2: Neutron Diffraction data
TITLE notes3: mineral apatite mined in a Holly Springs, Georgia, foliated talc and serpentine quarry.
TITLE notes4: lattice constant: a=9.43317, c=6.8851
TITLE notes5: data input by Dr. Hiroshi Oji on Jul. 8, 2004.
TITLE notes6:
TITLE notes7:
* F K edge energy = 696.70 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 6.2 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
LDOS -30 20 0.1
*** for EXAFS: RMAX 10.0 and uncomment
*** the EXAFS card
RPATH 0.1
*EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 9 F 1 1 0.001
1 20 Ca 2 2 10
2 15 P 2 2 6
3 8 O 1 1 26
4 1 H 1 1 2
FOLP 4 0.8
ATOMS * this list contains 329 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 F 0.00000 0
0.05637 2.35876 0.00000 1 Ca2 2.35944 1
-2.07093 -1.13057 0.00000 1 Ca2 2.35944 2
2.01457 -1.22820 0.00000 1 Ca2 2.35944 3
2.80454 0.81361 1.23588 3 O3 3.17093 4
-2.10688 2.02200 1.23588 3 O3 3.17093 5
-0.69766 -2.83561 1.23588 3 O3 3.17093 6
2.80454 0.81361 -1.23588 3 O3 3.17093 7
-2.10688 2.02200 -1.23588 3 O3 3.17093 8
-0.69766 -2.83561 -1.23588 3 O3 3.17093 9
0.00000 0.00000 3.16577 3 O 3.16577 10
0.00000 0.00000 2.14609 4 H 2.14609 11
0.00000 0.00000 -3.16577 3 O 3.16577 10
0.00000 0.00000 -2.14609 4 H 2.14609 11
3.25304 1.59515 0.00000 2 P 3.62309 12
-3.00796 2.01964 0.00000 2 P 3.62309 13
-0.24508 -3.61479 0.00000 2 P 3.62309 14
0.69766 2.83561 2.20667 3 O3 3.66017 15
-2.80454 -0.81361 2.20667 3 O3 3.66017 16
2.10688 -2.02200 2.20667 3 O3 3.66017 17
0.69766 2.83561 -2.20667 3 O3 3.66017 18
-2.80454 -0.81361 -2.20667 3 O3 3.66017 19
2.10688 -2.02200 -2.20667 3 O3 3.66017 20
-3.95887 0.81125 0.00000 3 O1 4.04114 21
2.68200 3.02286 0.00000 3 O1 4.04114 22
1.27687 -3.83411 0.00000 3 O1 4.04114 23
2.07093 1.13057 3.44255 1 Ca2 4.17350 24
-2.01457 1.22820 3.44255 1 Ca2 4.17350 25
-0.05637 -2.35876 3.44255 1 Ca2 4.17350 26
2.07093 1.13057 -3.44255 1 Ca2 4.17350 27
-2.01457 1.22820 -3.44255 1 Ca2 4.17350 28
-0.05637 -2.35876 -3.44255 1 Ca2 4.17350 29
-0.99993 4.46755 0.00000 3 O2 4.57808 30
4.36898 -1.36781 0.00000 3 O2 4.57808 31
-3.36905 -3.09974 0.00000 3 O2 4.57808 32
0.24508 3.61479 3.44255 2 P 4.99779 33
-3.25304 -1.59515 3.44255 2 P 4.99779 34
3.00796 -2.01964 3.44255 2 P 4.99779 35
0.24508 3.61479 -3.44255 2 P 4.99779 36
-3.25304 -1.59515 -3.44255 2 P 4.99779 37
3.00796 -2.01964 -3.44255 2 P 4.99779 38
4.80032 1.61685 0.00000 3 O2 5.06530 39
-3.80039 3.34878 0.00000 3 O2 5.06530 40
-0.99993 -4.96562 0.00000 3 O2 5.06530 41
-1.27687 3.83411 3.44255 3 O1 5.30867 42
3.95887 -0.81125 3.44255 3 O1 5.30867 43
-2.68200 -3.02286 3.44255 3 O1 5.30867 44
-1.27687 3.83411 -3.44255 3 O1 5.30867 45
3.95887 -0.81125 -3.44255 3 O1 5.30867 46
-2.68200 -3.02286 -3.44255 3 O1 5.30867 47
0.69766 2.83561 4.67843 3 O3 5.51499 48
-2.80454 -0.81361 4.67843 3 O3 5.51499 49
2.10688 -2.02200 4.67843 3 O3 5.51499 50
0.69766 2.83561 -4.67843 3 O3 5.51499 51
-2.80454 -0.81361 -4.67843 3 O3 5.51499 52
2.10688 -2.02200 -4.67843 3 O3 5.51499 53
-2.72309 4.71654 1.71164 1 Ca1 5.70882 54
-2.72309 4.71654 -1.71164 1 Ca1 5.70882 55
5.44627 -0.00005 1.71164 1 Ca1 5.70890 56
-2.72309 -4.71663 1.71164 1 Ca1 5.70890 57
5.44627 -0.00005 -1.71164 1 Ca1 5.70890 58
-2.72309 -4.71663 -1.71164 1 Ca1 5.70890 59
2.72309 -4.71654 1.73091 1 Ca1 5.71463 60
2.72309 -4.71654 -1.73091 1 Ca1 5.71463 61
-5.44627 0.00005 1.73091 1 Ca1 5.71471 62
-5.44627 0.00005 -1.73091 1 Ca1 5.71471 63
2.72309 4.71663 1.73091 1 Ca1 5.71471 64
2.72309 4.71663 -1.73091 1 Ca1 5.71471 65
-4.36898 1.36781 3.44255 3 O2 5.72800 66
3.36905 3.09974 3.44255 3 O2 5.72800 67
0.99993 -4.46755 3.44255 3 O2 5.72800 68
-4.36898 1.36781 -3.44255 3 O2 5.72800 69
3.36905 3.09974 -3.44255 3 O2 5.72800 70
0.99993 -4.46755 -3.44255 3 O2 5.72800 71
1.27687 5.59906 0.00000 3 O1 5.74281 72
-5.48736 -1.69373 0.00000 3 O1 5.74281 73
4.21049 -3.90533 0.00000 3 O1 5.74281 74
-0.24508 5.81838 0.00000 2 P 5.82354 75
5.16140 -2.69694 0.00000 2 P 5.82354 76
-4.91632 -3.12144 0.00000 2 P 5.82354 77
0.99993 4.96562 3.44255 3 O2 6.12441 78
-4.80032 -1.61685 3.44255 3 O2 6.12441 79
3.80039 -3.34878 3.44255 3 O2 6.12441 80
0.99993 4.96562 -3.44255 3 O2 6.12441 81
-4.80032 -1.61685 -3.44255 3 O2 6.12441 82
3.80039 -3.34878 -3.44255 3 O2 6.12441 83
END
* This feff8 input file was generated by WebAtoms 1.7 (Atoms 3.0beta7)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE name: Fluorohydroxyapatite F=5% (lattice point data same as Hydroxyapatite except for F)
TITLE formula:
TITLE sites1: Ca1-2, O1-3, F, P
TITLE refer1: Nature 204 (1964) 1051-1052
TITLE schoen: c_6h^2
TITLE notes1: Kay M I, Young R A, Posner A S.
TITLE notes2: Neutron Diffraction data
TITLE notes3: mineral apatite mined in a Holly Springs, Georgia, foliated talc and serpentine quarry.
TITLE notes4: lattice constant: a=9.43317, c=6.8851
TITLE notes5: data input by Dr. Hiroshi Oji on Jul. 8, 2004.
TITLE notes6: OH-F*-HO
TITLE notes7:
* F K edge energy = 696.70 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 6.2 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
LDOS -30 20 0.1
*** for EXAFS: RMAX 10.0 and uncomment
*** the EXAFS card
RPATH 0.1
*EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 9 F 1 1 0.001
1 20 Ca 2 2 10
2 15 P 2 2 6
3 8 O 1 1 26
4 1 H 1 1 2
ATOMS * this list contains 329 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 F 0.00000 0
0.05637 2.35876 0.00000 1 Ca2 2.35944 1
-2.07093 -1.13057 0.00000 1 Ca2 2.35944 2
2.01457 -1.22820 0.00000 1 Ca2 2.35944 3
2.80454 0.81361 1.23588 3 O3 3.17093 4
-2.10688 2.02200 1.23588 3 O3 3.17093 5
-0.69766 -2.83561 1.23588 3 O3 3.17093 6
2.80454 0.81361 -1.23588 3 O3 3.17093 7
-2.10688 2.02200 -1.23588 3 O3 3.17093 8
-0.69766 -2.83561 -1.23588 3 O3 3.17093 9
0.00000 0.00000 3.71933 3 O 3.71933 10
0.00000 0.00000 4.73901 4 H 4.73901 11
0.00000 0.00000 -3.16577 3 O 3.16577 10
0.00000 0.00000 -2.14609 4 H 2.14609 11
3.25304 1.59515 0.00000 2 P 3.62309 12
-3.00796 2.01964 0.00000 2 P 3.62309 13
-0.24508 -3.61479 0.00000 2 P 3.62309 14
0.69766 2.83561 2.20667 3 O3 3.66017 15
-2.80454 -0.81361 2.20667 3 O3 3.66017 16
2.10688 -2.02200 2.20667 3 O3 3.66017 17
0.69766 2.83561 -2.20667 3 O3 3.66017 18
-2.80454 -0.81361 -2.20667 3 O3 3.66017 19
2.10688 -2.02200 -2.20667 3 O3 3.66017 20
-3.95887 0.81125 0.00000 3 O1 4.04114 21
2.68200 3.02286 0.00000 3 O1 4.04114 22
1.27687 -3.83411 0.00000 3 O1 4.04114 23
2.07093 1.13057 3.44255 1 Ca2 4.17350 24
-2.01457 1.22820 3.44255 1 Ca2 4.17350 25
-0.05637 -2.35876 3.44255 1 Ca2 4.17350 26
2.07093 1.13057 -3.44255 1 Ca2 4.17350 27
-2.01457 1.22820 -3.44255 1 Ca2 4.17350 28
-0.05637 -2.35876 -3.44255 1 Ca2 4.17350 29
-0.99993 4.46755 0.00000 3 O2 4.57808 30
4.36898 -1.36781 0.00000 3 O2 4.57808 31
-3.36905 -3.09974 0.00000 3 O2 4.57808 32
0.24508 3.61479 3.44255 2 P 4.99779 33
-3.25304 -1.59515 3.44255 2 P 4.99779 34
3.00796 -2.01964 3.44255 2 P 4.99779 35
0.24508 3.61479 -3.44255 2 P 4.99779 36
-3.25304 -1.59515 -3.44255 2 P 4.99779 37
3.00796 -2.01964 -3.44255 2 P 4.99779 38
4.80032 1.61685 0.00000 3 O2 5.06530 39
-3.80039 3.34878 0.00000 3 O2 5.06530 40
-0.99993 -4.96562 0.00000 3 O2 5.06530 41
-1.27687 3.83411 3.44255 3 O1 5.30867 42
3.95887 -0.81125 3.44255 3 O1 5.30867 43
-2.68200 -3.02286 3.44255 3 O1 5.30867 44
-1.27687 3.83411 -3.44255 3 O1 5.30867 45
3.95887 -0.81125 -3.44255 3 O1 5.30867 46
-2.68200 -3.02286 -3.44255 3 O1 5.30867 47
0.69766 2.83561 4.67843 3 O3 5.51499 48
-2.80454 -0.81361 4.67843 3 O3 5.51499 49
2.10688 -2.02200 4.67843 3 O3 5.51499 50
0.69766 2.83561 -4.67843 3 O3 5.51499 51
-2.80454 -0.81361 -4.67843 3 O3 5.51499 52
2.10688 -2.02200 -4.67843 3 O3 5.51499 53
-2.72309 4.71654 1.71164 1 Ca1 5.70882 54
-2.72309 4.71654 -1.71164 1 Ca1 5.70882 55
5.44627 -0.00005 1.71164 1 Ca1 5.70890 56
-2.72309 -4.71663 1.71164 1 Ca1 5.70890 57
5.44627 -0.00005 -1.71164 1 Ca1 5.70890 58
-2.72309 -4.71663 -1.71164 1 Ca1 5.70890 59
2.72309 -4.71654 1.73091 1 Ca1 5.71463 60
2.72309 -4.71654 -1.73091 1 Ca1 5.71463 61
-5.44627 0.00005 1.73091 1 Ca1 5.71471 62
-5.44627 0.00005 -1.73091 1 Ca1 5.71471 63
2.72309 4.71663 1.73091 1 Ca1 5.71471 64
2.72309 4.71663 -1.73091 1 Ca1 5.71471 65
-4.36898 1.36781 3.44255 3 O2 5.72800 66
3.36905 3.09974 3.44255 3 O2 5.72800 67
0.99993 -4.46755 3.44255 3 O2 5.72800 68
-4.36898 1.36781 -3.44255 3 O2 5.72800 69
3.36905 3.09974 -3.44255 3 O2 5.72800 70
0.99993 -4.46755 -3.44255 3 O2 5.72800 71
1.27687 5.59906 0.00000 3 O1 5.74281 72
-5.48736 -1.69373 0.00000 3 O1 5.74281 73
4.21049 -3.90533 0.00000 3 O1 5.74281 74
-0.24508 5.81838 0.00000 2 P 5.82354 75
5.16140 -2.69694 0.00000 2 P 5.82354 76
-4.91632 -3.12144 0.00000 2 P 5.82354 77
0.99993 4.96562 3.44255 3 O2 6.12441 78
-4.80032 -1.61685 3.44255 3 O2 6.12441 79
3.80039 -3.34878 3.44255 3 O2 6.12441 80
0.99993 4.96562 -3.44255 3 O2 6.12441 81
-4.80032 -1.61685 -3.44255 3 O2 6.12441 82
3.80039 -3.34878 -3.44255 3 O2 6.12441 83
END
Calculating potentials ...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
free atom potential and density for atom type 3
free atom potential and density for atom type 4
initial state energy
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
overlapped potential and density for unique potential 3
overlapped potential and density for unique potential 4
muffin tin radii and interstitial parameters
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
0 1.06245E+00 1.01159E+00 1.13289E+00
1 1.71417E+00 1.62769E+00 1.14150E+00
2 1.13800E+00 8.66855E-01 1.15000E+00
3 1.18076E+00 1.09271E+00 1.15000E+00
4 9.12139E-01 8.02986E-01 1.15000E+00
Core-valence separation
mu_old= 1.743
SCF ITERATION NUMBER 1 OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
point # 1 energy = -41.000
Doing FMS for a cluster of 23 atoms around iph = 0
0 FMS matrix (LUD) at point 1, number of state kets = 122
Doing FMS for a cluster of 25 atoms around iph = 1
0 FMS matrix (LUD) at point 1, number of state kets = 140
Doing FMS for a cluster of 21 atoms around iph = 2
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 21 atoms around iph = 3
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 19 atoms around iph = 4
0 FMS matrix (LUD) at point 1, number of state kets = 121
point # 20 energy = -29.821
point # 40 energy = -10.584
point # 60 energy = -10.249
point # 80 energy = -9.768
Electronic configuration
iph il N_el
0 0 1.943
0 1 5.393
0 2 0.000
0 3 0.000
1 0 0.266
1 1 6.417
1 2 0.653
1 3 0.000
2 0 1.008
2 1 1.668
2 2 0.934
2 3 0.000
3 0 1.901
3 1 4.708
3 2 0.000
3 3 0.000
4 0 0.442
4 1 0.129
4 2 0.000
4 3 0.000
mu_new= -9.549
Charge transfer: iph charge(iph)
0 0.133
1 0.132
2 0.278
3 -0.122
4 0.086
SCF ITERATION NUMBER 2 OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
point # 1 energy = -41.000
Doing FMS for a cluster of 23 atoms around iph = 0
0 FMS matrix (LUD) at point 1, number of state kets = 122
Doing FMS for a cluster of 25 atoms around iph = 1
0 FMS matrix (LUD) at point 1, number of state kets = 140
Doing FMS for a cluster of 21 atoms around iph = 2
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 21 atoms around iph = 3
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 19 atoms around iph = 4
0 FMS matrix (LUD) at point 1, number of state kets = 121
point # 20 energy = -29.840
point # 40 energy = -9.549
point # 60 energy = -9.508
point # 80 energy = -8.355
point # 100 energy = -8.039
Electronic configuration
iph il N_el
0 0 1.982
0 1 5.539
0 2 0.000
0 3 0.000
1 0 0.298
1 1 6.461
1 2 0.761
1 3 0.000
2 0 1.066
2 1 1.775
2 2 0.988
2 3 0.000
3 0 1.922
3 1 4.552
3 2 0.000
3 3 0.000
4 0 0.615
4 1 0.131
4 2 0.000
4 3 0.000
mu_new= -8.004
Charge transfer: iph charge(iph)
0 0.426
1 0.426
2 1.034
3 -0.420
4 0.227
SCF ITERATION NUMBER 3 OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
point # 1 energy = -41.000
Doing FMS for a cluster of 23 atoms around iph = 0
0 FMS matrix (LUD) at point 1, number of state kets = 122
Doing FMS for a cluster of 25 atoms around iph = 1
0 FMS matrix (LUD) at point 1, number of state kets = 140
Doing FMS for a cluster of 21 atoms around iph = 2
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 21 atoms around iph = 3
0 FMS matrix (LUD) at point 1, number of state kets = 129
Doing FMS for a cluster of 19 atoms around iph = 4
0 FMS matrix (LUD) at point 1, number of state kets = 121
point # 20 energy = -30.001
point # 40 energy = -10.003
Electronic configuration
iph il N_el
0 0?????????
0 1?????????
0 2 0.000
0 3 0.000
1 0 0.094
1 1 -3.190
Found bad counts.
Occupation number in getorb is 6.000
Will repeat this iteration
1 2 0.435
1 3 0.000
2 0 0.074
2 1 0.293
2 2 0.224
2 3 0.000
3 0*********
Found bad counts.
Occupation number in getorb is 2.000
Will repeat this iteration
3 1*********
Found bad counts.
Occupation number in getorb is 4.000
Will repeat this iteration
3 2 0.000
3 3 0.000
4 0 0.068
4 1 0.143
4 2 0.000
4 3 0.000
Core-valence separation
WARNING: fatal error in subroutine corval. Try
to reduce ca1 in SCF card. If does not help,
SEND bug report to AUTHORS
CORVAL-1