1. Sample: Bohr-Rydberg format atomic potential data file
1. Sample: Bohr-Rydberg format atomic potential data file1.458753E-04 5.796773E+01 5.835011E-04 5.787076E+01 1.312877E-03 5.770851E+01 2.334004E-03 5.748013E+01 3.646882E-03 5.718506E+01 5.251508E-03 5.682329E+01 7.147886E-03 5.639558E+01 9.336017E-03 5.590395E+01 1.181589E-02 5.535141E+01 1.458753E-02 5.474217E+01 1.765091E-02 5.408101E+01 (more) 1.996886E+00 7.367796E-01 2.031167E+00 6.740353E-01 2.065740E+00 6.147618E-01 2.100603E+00 5.592108E-01 2.135759E+00 5.068808E-01 2.171207E+00 4.580389E-01 2.206946E+00 4.129712E-01 2.242978E+00 3.711888E-01 2.279301E+00 3.332452E-01 2.315915E+00 2.989336E-01 2.352821E+00 2.683100E-01 2.390020E+00 2.411752E-01
This is a typical data file of muffin-tin potential for a specific kind of atom. The first column is the radius in unit of Bohr radius (a0=0.529167 Å), the second is the potential times the radius rV(r), in unit of Bohr-Rydberg (1 Rydberg energy = 13.605 eV). Calculated Electronic Properties of Metals (by V. L. Moruzzi, J. F. Janak, A. R. Williams, Pergamon Press, New York, 1978) listed calculated muffin-tin potentials for 32 elements which comprised of atoms possessing fewer than approximately 50 protons (H, Li, Be, Na, Mg, Al, K, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Rb, Sr, Yb, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, In). Barbieri and M.A. Van Hove developed a program that can calculate muffin-tin potential for all the elements in arbitrary given environment. Zabinsky, Rehr, Ankudinov and Albers have another code to do the same calculation .
This data format is not accepted by the MSCD package. One can use utility program poconv to convert it into acceptable MSCD format.
2. Sample: MSCD format atomic potential data file811 12 128 datakind beginning-row linenumbers
----------------------------------------------------------------
Conversion of traditional potential data to mscd format
POCONV Version 1.20 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
Cu Copper potential data
r (angstrom) rV (eV-angs)
7.719240e-05 4.173281e+02
3.087696e-04 4.166300e+02
6.947312e-04 4.154619e+02
1.235078e-03 4.138177e+02
1.929810e-03 4.116934e+02
2.778925e-03 4.090889e+02
3.782425e-03 4.060097e+02
4.940312e-03 4.024702e+02
6.252579e-03 3.984923e+02
7.719240e-03 3.941062e+02
9.340279e-03 3.893463e+02
1.111570e-02 3.842518e+02
1.304551e-02 3.788623e+02
1.512970e-02 3.732152e+02
1.736828e-02 3.673450e+02
1.976125e-02 3.612812e+02
2.230860e-02 3.550491e+02
2.501033e-02 3.486708e+02
2.786645e-02 3.421666e+02
3.087695e-02 3.355566e+02
3.404181e-02 3.288626e+02
3.736110e-02 3.221061e+02
4.083475e-02 3.153089e+02
4.446280e-02 3.084899e+02
4.824524e-02 3.016631e+02
(more)
1.056686e+00 5.304310e+00
1.074827e+00 4.852594e+00
1.093122e+00 4.425865e+00
1.111570e+00 4.025936e+00
1.130173e+00 3.649196e+00
1.148931e+00 3.297567e+00
1.167843e+00 2.973111e+00
1.186910e+00 2.672306e+00
1.206131e+00 2.399138e+00
1.225506e+00 2.152118e+00
1.245035e+00 1.931649e+00
1.264720e+00 1.736297e+00
This is the MSCD format muffin-tin potential data file. The first column is the radius r, and second rV(r). The last radius data point is the muffin-tin radius. One can use utility program psrm to calculate the phase shift data and subshell radial matrix element data.
3. Sample: Atomic phase shift data file711 13 0 datakind beginning-row linenumbers
----------------------------------------------------------------
Conversion of traditional phase shift data file to mscd format
PSCONV Version 1.20 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
Cu Copper phase shift data
parameters: number of wave vectors and quantum momenta
columns: k (1/angstrom) phase (l = 0 - 41) (radian)
105 18
3.6204 -1.1377e+000 -2.6770e-001 -1.8500e-001 1.8400e-001
2.6100e-002 3.2000e-003 3.0000e-004 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000
3.7971 -1.2115e+000 -3.1390e-001 -1.7090e-001 2.2800e-001
3.5500e-002 4.9000e-003 5.0000e-004 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000
3.9659 -1.2804e+000 -3.5900e-001 -1.5920e-001 2.7370e-001
4.6600e-002 7.0000e-003 8.0000e-004 1.0000e-004
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000
4.1279 -1.3452e+000 -4.0270e-001 -1.4980e-001 3.2000e-001
5.9300e-002 9.7000e-003 1.3000e-003 1.0000e-004
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000
4.2837 -1.4060e+000 -4.4500e-001 -1.4290e-001 3.6580e-001
7.3300e-002 1.2900e-002 1.8000e-003 2.0000e-004
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000 0.0000e+000 0.0000e+000
0.0000e+000 0.0000e+000
(more)
12.2238 2.8648e+000 -1.9691e+000 -4.4030e-001 1.5457e+000
8.9490e-001 5.5110e-001 3.5510e-001 2.3660e-001
1.5810e-001 1.0470e-001 6.9400e-002 4.4000e-002
2.4600e-002 1.1600e-002 4.6000e-003 1.5000e-003
4.0000e-004 1.0000e-004
This is a typical phase shift data file used in the mscd program. The lnum before the phase shift data body is the number of columns, i.e. number of angular momenta, of the phase shift data covered next. The first column is the wave vector in unit of Å-1. Then there are lnum columns phase shift data for angular momentum l = 0, 1, 2, ... , lnum-1. This data file can be calculated from muffin-tin potential data by using utility program psrm.
4. Sample: Atomic radial matrix data file721 14 49 datakind beginning-row linenumbers
----------------------------------------------------------------
MSCD Version 1.00 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
Cu 3p Copper radial matrix data
binding energy = 60.000 eV
k R(li+1) phase(li+1) R(li-1) phase(li-1)
3.0000 .12621E-01 3.0354 .10288 2.3853
3.2500 .50804E-02 3.0557 .97612E-01 2.2698
3.5000 .21024E-01 3.0774 .92526E-01 2.1571
3.7500 .34854E-01 3.0961 .87650E-01 2.0480
4.0000 .46429E-01 3.1097 .82965E-01 1.9430
4.2500 .55824E-01 3.1173 .78436E-01 1.8422
4.5000 .63253E-01 3.1195 .74031E-01 1.7456
4.7500 .68969E-01 3.1173 .69739E-01 1.6531
5.0000 .73211E-01 3.1123 .65568E-01 1.5641
(more)
13.0000 .30214E-01 2.7179 .11032E-01 -.3539
13.2500 .28946E-01 2.7052 .10493E-01 -.3956
13.5000 .27731E-01 2.6928 .99809E-02 -.4364
13.7500 .26584E-01 2.6807 .95092E-02 -.4764
14.0000 .25510E-01 2.6687 .90855E-02 -.5156
14.2500 .24507E-01 2.6569 .87095E-02 -.5541
14.5000 .23563E-01 2.6451 .83720E-02 -.5920
14.7500 .22662E-01 2.6332 .80584E-02 -.6294
15.0000 .21788E-01 2.6213 .77529E-02 -.6662
This is a typical radial matrix data file used in mscd program. The first column is wave vector in unit of Å-1. The second and fourth columns are overlap of the radial components of the continuum orbital at lf=li±1 and initial core orbital at quantum numbers (ni,li). The third and fifth columns are phases of the dipole matrix element into the given final state lf=li±1. This data file can be calculated from muffin-tin potential data by using utility program psrm.
5. Sample: single-curve experimental photoelectron diffraction
data file311 19 94 datakind beginning-row multi-curves
----------------------------------------------------------------
MSCD Version 1.00 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
angle-resolved photoemission extended fine structure (ARPEFS)
experimental data of Cu(111)-3p
provided by Tony Huff (LBL) on March 10, 1995
intial angular momentum (l) = 1
photon polarization angle (polar,azimuth) = ( 10.0, 0.0 ) (deg)
sample temperature = 80 K
photoemission energy scan curves
(curve point theta phi weightc weighte//k intensity chiexp)
1 94 94 1 1 1 ncurve npoint nk ntheta nphi nangle
1 94 0.0 0.0 1.00 0.0 ----------------------------
5.16 6.9078e+03 1.0875e+04 -3.6480e-01
5.23 7.3998e+03 1.0743e+04 -3.1121e-01
5.30 9.9001e+03 1.0611e+04 -6.7006e-02
5.38 1.1573e+04 1.0460e+04 1.0641e-01
5.45 8.9564e+03 1.0327e+04 -1.3273e-01
5.52 8.5899e+03 1.0193e+04 -1.5731e-01
5.59 1.3468e+04 1.0059e+04 3.3891e-01
5.67 1.3365e+04 9.9038e+03 3.4948e-01
5.74 9.6079e+03 9.7666e+03 -1.6247e-02
5.81 1.0950e+04 9.6278e+03 1.3733e-01
5.89 1.4849e+04 9.4671e+03 5.6849e-01
5.96 1.2287e+04 9.3243e+03 3.1773e-01
6.03 7.4261e+03 9.1795e+03 -1.9101e-01
6.10 6.7878e+03 9.0324e+03 -2.4851e-01
6.18 6.5566e+03 8.8613e+03 -2.6009e-01
6.25 7.8330e+03 8.7089e+03 -1.0057e-01
6.32 8.2807e+03 8.5537e+03 -3.1918e-02
6.39 8.3385e+03 8.3957e+03 -6.8137e-03
(more)
11.57 1.2998e+03 1.3109e+03 -8.4586e-03
11.64 1.2859e+03 1.2659e+03 1.5817e-02
11.71 1.1771e+03 1.2214e+03 -3.6271e-02
11.79 1.1549e+03 1.1713e+03 -1.3993e-02
11.86 1.1498e+03 1.1281e+03 1.9212e-02
11.93 1.1678e+03 1.0856e+03 7.5674e-02
This is a typical single curve experimental energy scanning photoelectron diffraction data. The first data column is the wave vector in unit of Å-1 for energy scanning, or degree for angle scanning, second the photoelectron intensity in arbitrary unit, and third the chi data. Comments are put between the top line and data body. This file is prepared by user. User only need to organize the first two columns above from experimental data, leaving third column blank or anything. Then use utility program calchi to make the final this file which will have three columns including the chi data.
6. Sample: multi-curve experimental photoelectron diffraction
data file321 16 0 datakind beginning-row linenumbers
----------------------------------------------------------------
MSCD Version 1.00 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
angle-resolved photoemission extended fine structure (ARPEFS)
experimental data of Au/Fe(001)-4f 7-1/2
provided by Scot (UCB and LBNL) on January 2, 1996
intial angular momentum (l) = 3
photon polarization angle (polar,azimuth) = ( 10.0, 0.0 ) (deg)
sample temperature = 80 K
photoemission energy scan curves
(curve point theta phi weightc weighte//k intensity chiexp)
2 129 66 2 1 2 ncurve npoint nk ntheta nphi nangle
1 63 4.0 0.0 1.0 0.0 ----------------------------
5.03 1.6123e+00 1.6515e+00 -2.3718e-02
5.14 1.5889e+00 1.7767e+00 -1.0571e-01
5.25 1.8433e+00 1.9047e+00 -3.2218e-02
5.35 1.9856e+00 2.0235e+00 -1.8717e-02
5.46 2.1073e+00 2.1570e+00 -2.3052e-02
(more)
11.19 9.8578e+00 1.0033e+01 -1.7414e-02
11.29 1.0529e+01 1.0203e+01 3.1927e-02
11.39 9.9936e+00 1.0376e+01 -3.6839e-02
11.49 1.0651e+01 1.0550e+01 9.5648e-03
2 66 49.0 45.0 1.0 0.0 ----------------------------
5.03 1.4651e+00 1.4996e+00 -2.3031e-02
5.14 1.3372e+00 1.6738e+00 -2.0112e-01
5.25 1.5963e+00 1.8570e+00 -1.4038e-01
5.35 1.9787e+00 2.0312e+00 -2.5845e-02
5.46 2.5285e+00 2.2313e+00 1.3320e-01
(more)
11.50 8.4234e+00 9.6168e+00 -1.2409e-01
11.60 1.0726e+01 9.3203e+00 1.5082e-01
11.71 1.0449e+01 8.9901e+00 1.6228e-01
11.81 8.9943e+00 8.6881e+00 3.5249e-02
This is a typical multi-curve experimental photoelectron diffraction data. In the top line, linenumber = 0 means multi-curve format and there will be more detail information in the beginning line of data body. The beginning line includes the number of curves in this data file, number of total points, number of energies, polar angles, azimuthal angles, and solid angles. Here only the number of curves is actually important to the utility program, the other four numbers are information and their values do not matter with utility programs. This data file is prepared by user. User only need to organize the first two columns above from experimental data, leaving third column blank or anything. Then use utility program calchi to make the final this file which will have three columns including the chi data.
7. Sample: multi-curve calculated photoelectron diffraction
data file221 25 0 datakind beginning-row multi-curves
----------------------------------------------------------------
MSCD Version 1.00 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
angle-resolved photoemission extended fine structure (ARPEFS)
multiple scattering calculation of Au/Fe(001)-4f
calculated by Yufeng Chen (LBNL) on Feb 27, 1996
initial angular momentum (l) = 3 msorder= 8 raorder= 2
photon polarization angle (polar,azimuth) = ( 10.0, 0.0 ) (deg)
radius, depth and lattice constant = 6.5, 8.1 and 2.87 angstrom
cluster size = 75 atoms and spacings = 1.67 1.43 1.45 angstrom
inner potential = 14.0 V debye and sample temperature = 250 and 80 K
number of valence electrons = 8 bandgap energy = 0.00 eV
density of bulk = 7.86 g/cm3 molecular weight = 55.8 amu
effective weight for kind 1-2 = 55.8 100.0
half aperture angle = 0.0 deg pathcut = 0.05
photoemission energy scan curves
(curve point theta phi weightc weighte//k intensity chical chiexp)
2 130 65 2 1 2 ncurve npoint nk ntheta nphi nangle
1 65 4.0 0.0 0.50 0.0 ----------------------------
5.03 0.40234E-01 0.13601 -0.35894E-01
5.13 0.36652E-01 -0.42057E-01 -0.11400
5.23 0.37891E-01 -0.74581E-01 -0.53329E-01
5.33 0.36154E-01 -0.17466 -0.22741E-01
5.43 0.35347E-01 -0.24193 -0.29613E-01
5.53 0.39516E-01 -0.19987 -0.12577E-01
5.63 0.50471E-01 -0.30496E-01 -0.25516E-02
(more)
10.63 0.22797E-01 -0.52359E-01 -0.44186E-01
10.73 0.22457E-01 -0.26949E-01 -0.17402E-01
10.83 0.22534E-01 0.19074E-01 0.10278
10.93 0.21993E-01 0.39629E-01 0.24996E-01
11.03 0.20697E-01 0.24205E-01 -0.58363E-01
11.13 0.19270E-01 -0.37395E-04 -0.19668E-01
11.23 0.18210E-01 -0.73002E-02 0.48760E-02
11.33 0.17466E-01 0.65338E-02 0.68337E-02
11.43 0.16877E-01 0.25399E-01 -0.36356E-01
2 65 49.0 45.0 0.50 0.0 ----------------------------
5.03 0.55098E-01 -0.34208E-01 -0.41377E-01
5.13 0.45696E-01 -0.20223 -0.20562
5.23 0.43294E-01 -0.28533 -0.16978
5.33 0.48337E-01 -0.20216 -0.55992E-01
5.43 0.63261E-01 0.43929E-01 0.84312E-01
5.53 0.78572E-01 0.29598 0.23821
5.63 0.85968E-01 0.41685 0.29789
(more)
10.63 0.22619E-01 0.46444E-01 0.70663E-01
10.73 0.22961E-01 0.91457E-01 0.19225E-01
10.83 0.22794E-01 0.11120 0.21271
10.93 0.21638E-01 0.80177E-01 0.29176
11.03 0.19488E-01 -0.50229E-02 -0.34999E-01
11.13 0.17298E-01 -0.97507E-01 -0.21867
11.23 0.16403E-01 -0.12589 -0.21111
11.33 0.17629E-01 -0.58692E-01 -0.17506
11.43 0.18816E-01 0.25788E-01 -0.93343E-01
fitted parameters ( nfit = 3 )
rfac = 0.39062 afac = 0.18539 bfac = 0.50790E-01
0 14.00 250.0 2.870 general vinner tdebye lattice
1 0.58106 0.70711 1.00000 1.00000 layer spacing length unita unitb
2 0.49878 0.00000 1.00000 1.00000 layer spacing length unita unitb
3 0.50505 0.70711 1.00000 1.00000 layer spacing length unita unitb
4 0.50000 0.00000 1.00000 1.00000 layer spacing length unita unitb
5 0.50000 0.70711 1.00000 1.00000 layer spacing length unita unitb
6 0.50000 0.00000 1.00000 1.00000 layer spacing length unita unitb
unit: lattice constant
rfac=sum((chic-chie)*(chic-chie))/sum(chie*chie)
afac=sum((chic-chie)*(chic-chie))/(sum(chic*chic+chie*chie)
bfac=sum(chic*chic-chie*chie)/sum(chic*chic+chie*chie)
fitting history (159 trials )
1 factors = 1.780993 0.9328943 -0.4761169E-01 Netsearch
fitvars = 0.5235772 0.4477706 0.4550710
2 factors = 1.651645 0.9087319 -0.1003962 Netsearch
fitvars = 0.5235772 0.4477706 0.4803527
3 factors = 1.714074 0.9636106 -0.1243512 Netsearch
fitvars = 0.5235772 0.4477706 0.5056344
(more)
127 factors = 0.3890323 0.1848499 0.4969384E-01 Downhill
fitvars = 0.5817524 0.4975229 0.5056344
128 factors = 0.7254332 0.3553312 0.2036142E-01 Downhill
fitvars = 0.5526648 0.5223990 0.5309161
129 factors = 0.7458019 0.3875329 -0.3923824E-01 Downhill
fitvars = 0.6108400 0.4726467 0.5574619
(more)
156. factors = 0.3650445 0.1877514 -0.2864927E-01 Marquardt
fitvars = 0.5895040 0.4985123 0.5076532
157. factors = 0.3410145 0.1778389 -0.4299886E-01 Marquardt
fitvars = 0.5826772 0.5044975 0.5076532
158. factors = 0.3933392 0.1863439 0.5250285E-01 Marquardt
fitvars = 0.5810603 0.4987825 0.5111004
159. factors = 0.3906236 0.1853918 0.5079023E-01 Marquardt
fitvars = 0.5810603 0.4987825 0.5050498
This calculation took 007 CPU hours on a Sun Unix system
starting on Mon Feb 26 09:16:28 1996
and ending on Tue Feb 27 06:55:46 1996
This is a typical calculation output of photoelectron diffraction data after a fitting procedure using mscd program. The first part is the top line, header. The linenumber=0 means multi-curve format and there will be more information in the beginning line of data body. The second part is the comment before the data body, which includes all the necessary parameters used in the calculation. The third part is the photoelectron diffraction data, with the first column wave vector in unit of Å-1 for energy scanning (degree for angle scanning), second column intensity in arbitrary unit, third column the chi value, and fourth the corresponding experimental chi value. Following is the fourth part, detail information of the fitting procedure, includes the best fitted parameter and R-factors, the history of the fitting procedure (their try values and R-factors), and the CPU time, starting, ending time, machine name carried out the calculation.
8. Sample: Batch input data file for MSCD calculation751 10 24 datakind begining-row linenumbers
----------------------------------------------------------------
MSCD Version 1.20 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
----------------------------------------------------------------
Batch of input files for calculation
in01 inytb001.txt input data file
in02 inytb002.txt input data file
in03 inytb003.txt input data file
in04 inytb004.txt input data file
in05 inytb005.txt input data file
in06 inytb006.txt input data file
in07 inytb007.txt input data file
in08 inytb008.txt input data file
*n09 inytb009.txt input data file
*n10 inytb010.txt input data file
*n11 inytb011.txt input data file
*n12 inytb012.txt input data file
*n13 inytb013.txt input data file
*n14 inytb014.txt input data file
*n15 inytb015.txt input data file
*n16 inytb016.txt input data file
in17 inytb017.txt input data file
in18 inytb018.txt input data file
in19 inytb019.txt input data file
in20 inytb020.txt input data file
*n21 inytb021.txt input data file
*n22 inytb022.txt input data file
*n23 inytb023.txt input data file
*n24 inytb024.txt input data file
in25 inytb025.txt input data file
in26 inytb026.txt input data file
in27 inytb027.txt input data file
in28 inytb028.txt input data file
in29 inytb029.txt input data file
in30 inytb030.txt input data file
*n31 inytb031.txt input data file
*n32 inytb032.txt input data file
This is a typical batch file including a batch of jobs for mscd program. The first column is the introductory name telling mscd program using the following data file (second column) as input data file for this job. If the introductory name start with *, the job will be skipped.
9. Sample: Input file for phase shift and radial matrix element
calculation821 11 11 datakind beginning-row linenumbers
--------------------------------------------------------------
David A. Shirley's group
Pennsylvania State University (PSU)
Lawrence Berkeley National Laboratory (LBNL)
Copyright (c) 1995-1996 DAS group. All rights reserved
--------------------------------------------------------------
input file for phase shift or radial matrix calculation
'po' 'pofe.txt' input potential data file
'ps' 'psfe.txt' output phase shift data file
'rm' 'rmfe3p.txt' output radial matrix data file
'ei' 'eife3p.txt' output eigen function data file
'ss' '3p' subshell and initial state
'sb' 'Fe' symbol of atom
'at' 'Iron' name of atom
20 1 lnum,outputfile (0 phase 1 radial matrix)
3.0 15.0 0.25 kmin,kmax,kstep
100 subshell binding energy
This is a typical input data file for utility psrm program. Here lnum is the number of total angular momentum components for phase shift calculation. The outputfile=0 means to calculate phase shift data, outputfile=1 to calculate radial matrix element for the given subshell. The kmin, kmax and kstep are minimum, maximum and step of the wave vectors in unit of Å-1 for the phase shift data or radial matrix element data. The subshell binding energy is a initial trial binding energy which will be fitted by the program automatically. The final binding energy fitted by the program will listed in the output radial matrix element data file. This theoretical binding energy is not necessary to equal the experimental one, but will not be far away. User should check it out see if it is reasonable. If the input binding energy are far away from its real value, the program will stop and display a message saying that binding energy too large, program terminated or binding energy too small, program terminated. In these cases, user should change the input binding energy to meet the program need. In some cases, if the binding energy is extremely small (like <1 eV), the program may fail to calculate the subshell radial matrix element.
10. Sample: Input data file for hologram transformation921 11 8 datakind beginning-row linenumbers
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David A. Shirley's group
Pennsylvania State University (PSU)
Lawrence Berkeley National Laboratory (LBNL)
Copyright (c) 1995-1996 DAS group. All rights reserved
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input file for real space hologram transformation
'sn' 'Mn-O-Mn(100)' system name
'pe' 'exmnosh1.txt' input photoemission chi data file
'ho' 'homnosh1.txt' output real space hologram file
10.0 25.0 0.25 vinner(eV) cone-angle (deg) k-window
-5.0 5.0 0.2 xmin xmax xstep (angstrom)
0.0 0.0 0.0 ymin ymax ystep (angstrom)
-5.0 0.0 0.2 zmin zmax zstep (angstrom)
This is a typical input data file for hologram inversion utility program holo. The vinner is the inner potential in unit of eV. The cone-angle is full angle of the small window or small cone cross section in unit of degree. The cone-angle usually takes 25°-60°. The k-window is a Hanning window function parameter, which takes a value between 0.0 and 1.0. The k-window=0.0 means no window factor at all. The recommended value is 0.25. The xmin, xmax, xstep are minimum, maximum and step size of the points in x-direction where the real space hologram intensity will be calculated. The ymin, ymax, ystep, and zmin, zmax, zstep have the same definitions in y and z directions to define a real space of calculation. This small window method takes a set of energy scanning spectra on a grid over the full-emission hemisphere, providing a high-quality real space atomic image comparied with the constant-initial-energy spectra method. The numerical position values could be off by about 0.2 Å. If better numbers are desired, trial and error modeling (fitting) of the spectra could be done.
11. Sample: Input data file for MSCD calculation741 10 92 datakind begining-row linenumbers
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MSCD Version 1.00 Yufeng Chen and Michel A Van Hove
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720
Copyright (c) Van Hove Group 1997. All rights reserved
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Au/Fe(001)-4f Gold/Iron input file
un "Yufeng Chen (LBNL)" user name
sn Au/Fe(001)-4f system name
ps01 psfe.txt input phase shift data file
ps02 psau.txt input phase shift data file
rm rmau4f.txt input radial matrix data file
ex exaufefk.txt input experimental data file
pe peaufefk.txt output photo emission data file
221 0 0.1 scanmode,dispmode,ftolerance
3 0 8 2 linitial,lnum,msorder,raorder
9 0 0 0 layers,finals,fitmath,trymax
5.0 12.0 0.1 kmin,kmax,kstep (per angstrom)
0.0 45.0 45.0 dthetamin,dthetamax,dthetastep (degree)
45.0 0.0 0.0 dphimin,dphimax,dphistep (degree)
10.0 0.0 1 ltheta, lphi, beampol (degree)
0.0 0.0 0.0 mtheta, mphi, acceptang (degree)
6.5 0.0 2.87 radius,depth,lattice(angs)
8 0.0 7.86 55.8 valence,bandgap(eV),density(g/cm3),mweight
55.8 197.0 55.8 55.8 effective weight for kind 1-4 (amu)
0.0 0.0 0.0 0.0 magnetization amplitude for kind 1-4
14.0 250.0 80.0 0.01 vinner(eV),tdebye,tsample(K),pathcut
0.0 0.0 0.0 fit try for vinner, tdebye and lattice
1 2 1 0 layer, kind, emitter, lineatom
0 0 0 0 latoms(xa,xb,ya,yb)
1.0000000 0.000000 unita(len ang) (bcc (001) structure)
1.0000000 90.000000 unitb(len ang) (in unit of lattice)
0.7071068 45.000000 origin(len ang) (in unit of lattice)
0.0000000 interlayer spacing (unit lattice)
0.0 0.0 0.0 fit try for spacing, length and units
2 1 0 0 layer, kind, emitter, lineatom
0 0 0 0 latoms(xa,xb,ya,yb)
1.0000000 0.000000 unita(len ang) (bcc (001) structure)
1.0000000 90.000000 unitb(len ang) (in unit of lattice)
0.0000000 0.0000000 origin(len ang) (in unit of lattice)
0.5000000 interlayer spacing (unit lattice)
0.0 0.0 0.0 fit try for spacing, length and units
3 1 0 0 layer, kind, emitter, lineatom
0 0 0 0 latoms(xa,xb,ya,yb)
1.0000000 0.000000 unita(len ang) (bcc (001) structure)
1.0000000 90.000000 unitb(len ang) (in unit of lattice)
0.7071068 45.000000 origin(len ang) (in unit of lattice)
0.5000000 interlayer spacing (unit lattice)
0.0 0.0 0.0 fit try for spacing, length and units
4 1 0 0 layer, kind, emitter, lineatom
0 0 0 0 latoms(xa,xb,ya,yb)
1.0000000 0.000000 unita(len ang) (bcc (001) structure)
1.0000000 90.000000 unitb(len ang) (in unit of lattice)
0.0000000 0.0000000 origin(len ang) (in unit of lattice)
0.5000000 interlayer spacing (unit lattice)
0.0 0.0 0.0 fit try for spacing, length and units
(more)
| scanmode | Same as data_type, describes chi calculation algorithm, rotation mechanism, and scanning direction. |
|---|---|
| dispmode | This parameter is used to control the program displaying intermediate messages while in calculation. In a real calculation, user can set it to 0, which only display the necessary information on screen. Setting it to 1 will disable any information display, which is used for some supercomputer. Setting it to 8 will display all the information the program can. Setting it's ten's digit (for example 10) will have the program write all intermediate infromation into a text file mscdlist.txt. |
| ftolerance | This is tolerance parameter for controlling the Simplex Downhill and Marquardt fitting processes. Setting to 0.0 means no fitting. When the R-factor between calculation and experimental chi curves is less than sqrt(ftolerance), the Simplex Downhill process stops and fitting switches into Marquardt process. When R-factor is less than ftolerance, fitting process ceases. |
| linitial | This is the initial state li of the photon excitation process. linitial=0 for s core level, 1 for p level, 2 for d level, and 3 for f level. |
| lnum | This number is the number of angular momenta the mscd program will take into account in the scattering event calculation. For a real calculation, the lnum must be greater than k*rmt, where k is wave vector and rmt muffin-tin radius, which is roughly half of the inter-atomic length. Typically user need to set it to 20. Setting it to 0 means counting as many as available in the phase shift data file. |
| msorder | This is the multiple scattering order the program will take into account. Setting it to 0 means only calculate the reference wave, ignoring all the scatterers. Setting it to 1 means single scattering. Setting it to 2 means double scattering. For a real calculation, msorder is typically set to greater than 5. Setting it to 8 is recommended here. |
| raorder | This is the Rehr-Albert approximation order to describe the curved-wave expansion. Setting it to 2 is recommended in a real calculation. Setting it to 0 equivalent to point scattering theory. Setting it to -1 equivalent to plane wave theory. |
| layers | This is the number of total logical layers of the system. |
| finals | This parameter is for test only. User should use 0 to perform a real calculation. Setting it to 1 means accounting only (li+1) final state only, 2 accounting (li-1) state only, 3 accounting reference only, ignoring all the scatterers, 4 accounting only scattering wave, ignoring reference wave. |
| fitmath | This is a parameter to choose the method of fitting process. Setting it to 1 means to do finest Marquardt fitting only, 2 to do both fine Simplex downhill fitting and then the finest Marquardt fitting, 3 to do all the coarse grid search and then the fine Simplex downhill and then the finest Marquardt fittings, 4 to do coarse net search only, 5 to do a net search of emission angle deviation. User can set it to 0 means default process, which is equivalent to 2 in the current version. |
| trymax | This is the maximum number of tries of the fitting procedure. If the R-factor never be less than the given tolerances, the fitting procedure will cease after doing a number of tries defined by trymax. Setting it to 0 means default, which value depends on the fitting method and number of fitting parameters. |
| (kmin, kmax, kstep), (dtmin, dtmax, dtstep), (dpmin, dpmax, dpstep) | These are minimum, maximum and stepsize of wave vector k in unit of Å-1, and theta, phi angles of the analyzer in unit of degree. The minimum value must be less than the maximum value. If the stepsize=0.0, the maximum value will adjusted automatically to equal the minimum value. |
| ltheta, lphi, mtheta, mphi | The polar and azimuthal angles of the photon polarization (e vector) and magnetization (theta(p) and phi(p), theta(m) and phi(m)) with respect to a reference direction in unit of degree. The surface normal serves this reference direction if the surface normal is fixed, otherwise the analyzer direction serves this reference. The mtheta and mphi have not implemented in this version. Set them to 0.0. |
| beampol | The polarization of the photon beam source. Set beampol to 0 or 1 means linear polarization, 2 means left circular, 3 means right circular, 4 for both left and right circular. |
| accepang | This is the half angle of the cross section of the analyzer instrumental aperture in unit of degree. |
| radius, depth | These are radii of both axes of the semi-ellipse section of the cluster in unit of Å. On the first layer, the cluster covers a circle with this radius. Setting depth=0.0 means using default value which depends the analyzer direction. Changing this radius will change the cluster size. When doing a batch of calculations on same sample but different emission angles, you had better to set a fixed radius and a fixed depth values to ensure the clusters are same for all these calculations. For a real calculation, cluster size should be at least 70 atoms. |
| lattice | This is the lattice constant of the crystal structure in unit of Å, serving the unit for all other length structural parameters. Because it serves unit for others, it is not necessary to use the same definition as in crystallography. |
| valence | This is the number of valence electrons of the molecular or atom in bulk when using TPP-2 formula, or the exponent of energy m (0.5-0.9) when using attenuation equation lamda=k*Em. Setting it to 0 means ignoring inelastic scattering effect. |
| bandgap | This is the band gap energy in eV (equals 0.0 for metal) when using TPP-2 formula, or the coefficient of energy k (0.02-0.3) using attenuation equation lamda=k*Em. |
| density | This is the density of the bulk material in (g/cm3). |
| mweight | This is the molecular weight of the bulk material (in amu). |
| effective weight | This is the effective atomic weight for specified atom (in amu). |
| magnetization amplitude | This is the magnetization amplitude for specified atom. This feature is not available in this version, set them to 0. |
| vinner | This is the inner potential in eV. |
| tdebye and tsample | These are debye and sample temperatures of the bulk in K. |
| pathcut | Pathcut is a threshold to cut those small contribution events or paths. Set it to zero means doing full calculation without any cut. A non-zero value means that the higher orders of multiple-scattering would not be calculated. Generally, lower kinetic energies will require lower pathcut values to obtain the full multiple-scattering calculation results. For simulating typical energy-scan photoelectron diffraction data where k > 5 Å-1 (kinetic energy (KE) > 100 eV), pathcut = 0.05 works well if you are most interested in optimizing the calculation speed. However, note that for k < 4 Å-1 (KE < 60 eV), pathcut = 0.01 may be too high for some applications. For low-energy angle-scan photoelectron data where 3 Å-1 < k < 4 Å-1 (40 eV < KE < 60 eV), you may need to set the pathcut as low as 0.001 to obtain the correct multiple-scattering calculation results. The general recommendation is to set pathcut = 0.01. But be alert! The world needs more lerts. |
| fit try for vinner, tdebye and lattice | These parameters are used to choose the actual fitting parameters. Setting to 0.0 means no fit for the corresponding parameter. A positive value serving the relative fitting stepsize for net search or simplex downhill fitting process. The stepsize equals this value times the corresponding initial value. The negative value will be treated as 0.0. |
| layer, kind, emitter, lineatom, latoms(xa,xb,ya,yb) | Here layer indicates the serial number of the current logical layer. The kind indicates the kind of atom of current layer (kind=1 always refer to bulk atom). The emitter=1 indicates that there is emitter in this logical layer, emitter=0 means no emitter. The lineatom and latoms(xa,xb,ya,yb) are typically for test only. When cluster radius set to 0.0, they provide two alternative way to choose the cluster for calculation. |
| unita, unitb (length and angle) | These parameters define the unit cell vectors for the current logical layer, consists of their length in unit of lattice constant and the angle with respect to the x-axis direction. |
| origin (length and angle) | The length and angle determine the origin of the current logical layer with respect to the absolute sample origin. The length uses unit of lattice constant, angle uses degree. |
| interlayer spacing | This is the spacing between current and previous logical layer, in unit of lattice constant. The layer spacing of the first logical layer is the spacing between the first layer and the virtual surface plane. |
| fit try for spacing, length and units | Here are more fitting parameters to control fitting process for inter-layer spacing, length between the layer origin and sample origin, and scaling factor for both unit vectors. Setting to 0.0 means no fit. A positive value serving the relative fitting stepsize for net search or simplex downhill fitting process. The stepsize equals this value times the corresponding initial value. The negative value means the corresponding parameter of current logical layer always equal the corresponding parameter of the previous logical layer. |
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