[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
emesh problems...
Howdy folks,
A friend of mine sent me this rather long question regarding feff8. I
am posting it to feffusers as he sent it to me.
From: Stephane Grenier <grenier@bnl.gov>
Subject: emesh problems...
To: feffdevel@u.washington.edu
To: feffdevel@u.washington.edu
Hi there!
i am using feff8.28, compiled with g77 -02 -ffast-math -m686 - Wall-g
-fno-silent feff_tot.f -o feff, on a linux system, mandrake 8.2
distribution, where g77 is
g77 version 2.96 20000731 (Mandrake Linux 8.2 2.96-0.76mdk) (from
FSF-g77 version 0.5.26 20000731 (Mandrake Linux 8.2 2.96-0.76mdk))
i want to make calculation of danes and xanes spectra. To gain time, i
want feff to calculate once the potentials and the density of states,
then using these calculations changing only polarization and xanes/danes
cards for new calculations.
the ldos calculation seems to be always done, whatever the cards are for
the modules.
so i only use the same pot.bin for every calculation.
then i am experiencing a problem with the "emesh": i enclose a file
"abort.txt" with the output and the content of the file log6.dat.
as i understand, if i do a calculation with XANES or DANES card, then
use the file "pot.bin" for another calculation (changing polarization
card only), setting 0 for the POT module card: with the XANES card set..
no problem. but for a new DANES calculation the program aborts.
well i still can recalculate the same potentials... By the way could we
have both f' and f'' at the same time?
thanks a lot!
Stephane.
______________________________
Stéphane GRENIER
Dept of Physics, 510,
Brookhaven National Laboratory
Upton, New York, 11973, USA.
Tel: (1-631) 344 4963
Fax: (1-631) 344 2739
______________________________
output message:
"
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
list in: end of file
apparent state: unit 16 named fort.16
last format: list io
lately reading sequential formatted external IO
Abort
"
Content of the file "log6.dat":
"
Calculating chi...
Use all paths with cw amplitude ratio 4.00%
S02 1.000 Global sig2 0.00000
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
Emesh in feff.bin and xsect.bin different.
"
* This feff8 input file was generated by TkAtoms 3.0beta5
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE Structure a 195K de Daoud
* Mn K edge energy = 6539.0 eV
EDGE K
S02 1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 0 1 1 1 1 1
PRINT 1 0 0 0 0 0
*** ixc=0 means to use Hedin-Lundqvist
* ixc [ Vr Vi ]
EXCHANGE 0
POLARIZATION 1 0 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 6
*** 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 ]
DANES 6.0
*** Radius of cluster for Full Multiple
*** Scattering calculation
*** l_fms = 0 for a solid, 1 for a molecule
* r_fms l_fms
FMS 7 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 25 Mn 2 2 0.001
1 59 Pr 3 3 8
2 25 Mn 2 2 8
3 8 O 1 1 24
ATOMS * this list contains 178 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Mn_1 0.00000 0
-1.06240 -1.52449 0.26730 3 O_1 1.87729 1
0.40356 0.08391 1.90085 3 O_6 1.94503 2
-0.35142 -0.12967 -1.91765 3 O_5 1.95389 3
1.13518 1.56045 -0.30701 3 O_2 1.95394 4
-1.56862 1.18123 0.26042 3 O_3 1.98083 5
1.65335 -1.18668 -0.28410 3 O_1 2.05487 6
0.06572 -2.51503 -1.91765 1 Pr_1 3.16339 7
-0.11732 2.58259 1.90085 1 Pr_2 3.20886 8
-2.65003 -0.19615 1.90085 1 Pr_1 3.26716 9
2.70326 0.19833 -1.91765 1 Pr_3 3.32029 10
-2.72824 0.19833 -1.91765 1 Pr_3 3.34066 11
2.78147 -0.19615 1.90085 1 Pr_1 3.37465 12
-0.01249 -2.90950 1.90085 1 Pr_3 3.47542 13
-0.05160 2.90732 -1.91765 1 Pr_4 3.48318 14
2.60440 2.72643 -0.00229 2 Mn_2 3.77046 15
0.00000 0.00000 3.80170 2 Mn_1 3.80170 16
0.00000 0.00000 -3.83530 2 Mn_1 3.83530 17
2.71575 -2.71117 -0.01680 2 Mn_1 3.83745 18
-2.71575 -2.71117 -0.01680 2 Mn_1 3.83745 19
-2.82710 2.72643 -0.00229 2 Mn_2 3.92758 20
-3.77815 -1.18668 -0.28410 3 O_1 3.97031 21
2.36433 -2.58150 1.90085 3 O_5 3.98339 22
-1.06240 -1.52449 3.53440 3 O_1 3.99309 23
1.13518 1.56045 -3.52829 3 O_2 4.02151 24
3.86288 1.18123 0.26042 3 O_3 4.04784 25
-1.56862 1.18123 3.54128 3 O_3 4.04926 26
1.14713 -3.89241 -0.27722 3 O_3 4.06738 27
2.22909 2.83540 1.90085 3 O_8 4.07695 28
1.65335 -1.18668 -3.55120 3 O_1 4.09302 29
-2.31219 -2.79508 -1.91765 3 O_6 4.10318 30
-2.41050 2.73951 -1.91765 3 O_7 4.12223 31
-1.34973 3.88478 0.28944 3 O_4 4.12275 32
-3.06717 -2.58150 1.90085 3 O_5 4.43677 33
-1.06240 -1.52449 -4.10260 3 O_1 4.50378 34
3.02100 2.73951 -1.91765 3 O_7 4.50652 35
1.36602 4.30105 -0.30624 3 O_4 4.52314 36
1.13518 1.56045 4.10871 3 O_2 4.53929 37
-1.56862 1.18123 -4.09572 3 O_3 4.54212 38
-1.58057 -4.27162 0.29021 3 O_2 4.56390 39
1.65335 -1.18668 4.08580 3 O_1 4.56459 40
-4.29632 1.56045 -0.30701 3 O_2 4.58122 41
3.11931 -2.79508 -1.91765 3 O_6 4.60651 42
4.36910 -1.52449 0.26730 3 O_1 4.63514 43
-3.20241 2.83540 1.90085 3 O_8 4.68062 44
-3.77815 -1.18668 -3.55120 3 O_1 5.31918 45
2.60440 2.72643 3.80399 2 Mn_2 5.35599 46
3.86288 1.18123 3.54128 3 O_3 5.37195 47
-5.02794 0.08391 1.90085 3 O_6 5.37591 48
2.60440 2.72643 -3.83301 2 Mn_2 5.37664 49
1.14713 -3.89241 -3.55808 3 O_3 5.39691 50
-1.34973 3.88478 3.51226 3 O_4 5.40826 51
2.71575 -2.71117 3.81850 2 Mn_1 5.41357 52
-2.71575 -2.71117 3.81850 2 Mn_1 5.41357 53
2.71575 -2.71117 -3.81850 2 Mn_1 5.41357 54
-2.71575 -2.71117 -3.81850 2 Mn_1 5.41357 55
5.43150 0.00000 0.00000 2 Mn_1 5.43150 56
-5.43150 0.00000 0.00000 2 Mn_1 5.43150 57
5.08008 -0.12967 -1.91765 3 O_5 5.43152 58
-0.11135 -5.43760 -0.01451 2 Mn_2 5.43876 59
-0.11135 5.45940 -0.01451 2 Mn_2 5.46055 60
-2.82710 2.72643 3.80399 2 Mn_2 5.46774 61
-2.82710 2.72643 -3.83301 2 Mn_2 5.48797 62
4.08177 3.88478 0.28944 3 O_4 5.64235 63
-3.77815 -1.18668 4.08580 3 O_1 5.69002 64
-0.48666 5.35043 -1.91765 3 O_8 5.70450 65
1.36602 4.30105 -3.52906 3 O_4 5.72881 66
-0.35142 -0.12967 5.71935 3 O_5 5.73160 67
0.40356 0.08391 -5.73615 3 O_6 5.75094 68
-1.58057 -4.27162 3.51149 3 O_2 5.75113 69
3.86288 1.18123 -4.09572 3 O_3 5.75258 70
1.14713 -3.89241 4.07892 3 O_3 5.75364 71
3.85093 -4.27162 0.29021 3 O_2 5.75853 72
-4.29632 1.56045 -3.52829 3 O_2 5.77427 73
0.30525 5.44632 1.90085 3 O_7 5.77657 74
0.30525 -5.45068 1.90085 3 O_7 5.78068 75
-4.28437 -3.89241 -0.27722 3 O_3 5.79513 76
4.36910 -1.52449 3.53440 3 O_1 5.82281 77
-1.34973 3.88478 -4.12474 3 O_4 5.82467 78
-0.48666 -5.54657 -1.91765 3 O_8 5.88886 79
-4.06548 4.30105 -0.30624 3 O_4 5.92629 80
-5.78292 -0.12967 -1.91765 3 O_5 6.09396 81
1.36602 4.30105 4.10794 3 O_4 6.10248 82
5.83506 0.08391 1.90085 3 O_6 6.13744 83
-1.58057 -4.27162 -4.12551 3 O_2 6.14530 84
-4.29632 1.56045 4.10871 3 O_2 6.14612 85
4.36910 -1.52449 -4.10260 3 O_1 6.18420 86
2.59843 -5.29376 -1.91765 1 Pr_2 6.20106 87
5.31418 2.58259 1.90085 1 Pr_2 6.20673 88
2.66415 5.27851 1.90085 1 Pr_4 6.21076 89
-5.36578 -2.51503 -1.91765 1 Pr_1 6.22851 90
0.06572 -2.51503 5.71935 1 Pr_1 6.24825 91
-2.76735 5.27851 1.90085 1 Pr_4 6.25572 92
-0.11732 2.58259 -5.73615 1 Pr_2 6.29182 93
-2.83307 -5.29376 -1.91765 1 Pr_2 6.30298 94
-2.65003 -0.19615 -5.73615 1 Pr_1 6.32175 95
2.70326 0.19833 5.71935 1 Pr_3 6.32913 96
-2.72824 0.19833 5.71935 1 Pr_3 6.33984 97
5.49722 -2.51503 -1.91765 1 Pr_1 6.34210 98
2.78147 -0.19615 -5.73615 1 Pr_1 6.37797 99
-5.54882 2.58259 1.90085 1 Pr_2 6.40878 100
5.37990 2.90732 -1.91765 1 Pr_4 6.40884 101
-0.05160 2.90732 5.71935 1 Pr_4 6.41608 102
-0.01249 -2.90950 -5.73615 1 Pr_3 6.43186 103
5.41901 -2.90950 1.90085 1 Pr_3 6.43771 104
-5.44399 -2.90950 1.90085 1 Pr_3 6.45875 105
2.59843 5.60324 -1.91765 1 Pr_2 6.46726 106
-5.48310 2.90732 -1.91765 1 Pr_4 6.49571 107
2.66415 -5.61849 1.90085 1 Pr_4 6.50218 108
-2.76735 -5.61849 1.90085 1 Pr_4 6.54514 109
-2.83307 5.60324 -1.91765 1 Pr_2 6.56505 110
5.43150 0.00000 3.80170 2 Mn_1 6.62979 111
-5.43150 0.00000 3.80170 2 Mn_1 6.62979 112
4.08177 3.88478 3.51226 3 O_4 6.63990 113
-0.11135 -5.43760 3.81621 2 Mn_2 6.64405 114
-0.11135 -5.43760 -3.82079 2 Mn_2 6.64668 115
5.43150 0.00000 -3.83530 2 Mn_1 6.64911 116
-5.43150 0.00000 -3.83530 2 Mn_1 6.64911 117
-0.11135 5.45940 3.81621 2 Mn_2 6.66190 118
-0.11135 5.45940 -3.82079 2 Mn_2 6.66452 119
-6.49390 -1.52449 0.26730 3 O_1 6.67580 120
2.36433 -2.58150 -5.73615 3 O_5 6.71994 121
3.85093 -4.27162 3.51149 3 O_2 6.73847 122
1.36602 -6.59595 -0.30624 3 O_4 6.74288 123
6.56668 1.56045 -0.30701 3 O_2 6.75652 124
-2.31219 -2.79508 5.71935 3 O_6 6.77271 125
2.22909 2.83540 -5.73615 3 O_8 6.77582 126
-2.41050 2.73951 5.71935 3 O_7 6.78427 127
-4.28437 -3.89241 -3.55808 3 O_3 6.79460 128
-1.58057 6.62538 0.29021 3 O_2 6.81748 129
-4.06548 4.30105 -3.52906 3 O_4 6.89067 130
4.08177 3.88478 -4.12474 3 O_4 6.98326 131
-3.06717 -2.58150 -5.73615 3 O_5 6.99822 132
3.02100 2.73951 5.71935 3 O_7 7.02441 133
3.85093 -4.27162 -4.12551 3 O_2 7.07787 134
-4.28437 -3.89241 4.07892 3 O_3 7.08126 135
3.11931 -2.79508 5.71935 3 O_6 7.08897 136
1.14713 7.00459 -0.27722 3 O_3 7.10331 137
-7.00012 1.18123 0.26042 3 O_3 7.10386 138
-1.34973 -7.01222 0.28944 3 O_4 7.14680 139
-3.20241 2.83540 -5.73615 3 O_8 7.15530 140
7.08485 -1.18668 -0.28410 3 O_1 7.18916 141
-4.06548 4.30105 4.10794 3 O_4 7.20432 142
4.94484 5.35043 -1.91765 3 O_8 7.53365 143
-6.49390 -1.52449 3.53440 3 O_1 7.54896 144
1.13518 1.56045 7.32999 3 O_2 7.57974 145
-1.06240 -1.52449 -7.36970 3 O_1 7.60035 146
1.36602 -6.59595 -3.52906 3 O_4 7.60440 147
5.32015 -5.43760 -0.01451 2 Mn_2 7.60735 148
6.56668 1.56045 -3.52829 3 O_2 7.61611 149
5.32015 5.45940 -0.01451 2 Mn_2 7.62294 150
-5.02794 0.08391 -5.73615 3 O_6 7.62828 151
1.65335 -1.18668 7.35290 3 O_1 7.62935 152
-1.56862 1.18123 -7.37658 3 O_3 7.63346 153
0.00000 0.00000 7.63700 2 Mn_1 7.63700 154
0.00000 0.00000 -7.63700 2 Mn_1 7.63700 155
6.57863 -3.89241 -0.27722 3 O_3 7.64893 156
5.08008 -0.12967 5.71935 3 O_5 7.65082 157
-1.58057 6.62538 3.51149 3 O_2 7.66318 158
3.85093 6.62538 0.29021 3 O_2 7.66874 159
4.94484 -5.54657 -1.91765 3 O_8 7.67420 160
-5.12625 5.44632 1.90085 3 O_7 7.71713 161
-5.12625 -5.45068 1.90085 3 O_7 7.72021 162
-4.06548 -6.59595 -0.30624 3 O_4 7.75426 163
-5.54285 -5.43760 -0.01451 2 Mn_2 7.76472 164
-5.54285 5.45940 -0.01451 2 Mn_2 7.78000 165
-6.78123 3.88478 0.28944 3 O_4 7.82051 166
-6.49390 -1.52449 -4.10260 3 O_1 7.83110 167
-0.48666 5.35043 5.71935 3 O_8 7.84697 168
1.36602 -6.59595 4.10794 3 O_4 7.88973 169
6.56668 1.56045 4.10871 3 O_2 7.90176 170
0.30525 5.44632 -5.73615 3 O_7 7.91574 171
0.30525 -5.45068 -5.73615 3 O_7 7.91874 172
-7.00012 1.18123 3.54128 3 O_3 7.93332 173
1.14713 7.00459 -3.55808 3 O_3 7.93978 174
-1.34973 -7.01222 3.51226 3 O_4 7.95795 175
-1.58057 6.62538 -4.12551 3 O_2 7.96327 176
-0.48666 -5.54657 5.71935 3 O_8 7.98200 177
END
--
Bruce Ravel ----------------------------------- ravel@phys.washington.edu
U.S. Naval Research Laboratory, Code 6134 phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b, X24c, U4b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/