mirror of https://gitlab.com/QEF/q-e.git
5737 lines
284 KiB
Plaintext
5737 lines
284 KiB
Plaintext
<UPF version="2.0.1">
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<PP_INFO>
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This pseudopotential file has been produced using the code
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ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
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scalar-relativistic version 3.2.2 08/07/2015 by D. R. Hamann
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The code is available through a link at URL www.mat-simresearch.com.
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Documentation with the package provides a full discription of the
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input data below.
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While it is not required under the terms of the GNU GPL, it is
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suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
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in any publication using these pseudopotentials.
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Copyright 2015 The Regents of the University of California
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This work is licensed under the Creative Commons Attribution-ShareAlike
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4.0 International License. To view a copy of this license, visit
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http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to
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Creative Commons, PO Box 1866, Mountain View, CA 94042, USA.
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This pseudopotential is part of the Schlipf-Gygi norm-conserving
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pseudopotential library. Its construction parameters were tuned to
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reproduce materials of a training set with very high accuracy and
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should be suitable as a general purpose pseudopotential to treat a
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variety of different compounds. For details of the construction and
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testing of the pseudopotential please refer to:
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M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015)
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https://doi.org/10.1016/j.cpc.2015.05.011
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We kindly ask that you include this reference in all publications
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associated to this pseudopotential.
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<PP_INPUTFILE>
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# ATOM AND REFERENCE CONFIGURATION
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# atsym z nc nv iexc psfile
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Ga 31.00 5 3 3 upf
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#
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# n l f energy (Ha)
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1 0 2.00
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2 0 2.00
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2 1 6.00
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3 0 2.00
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3 1 6.00
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3 2 10.00
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4 0 2.00
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4 1 1.00
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#
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# PSEUDOPOTENTIAL AND OPTIMIZATION
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# lmax
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2
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#
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# l, rc, ep, ncon, nbas, qcut
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0 2.36 -0.34 5 8 4.72
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1 2.44 -0.10 5 8 4.59
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2 2.00 -0.71 5 8 7.54
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#
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# LOCAL POTENTIAL
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# lloc, lpopt, rc(5), dvloc0
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4 5 1.88 0.00
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#
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# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
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# l, nproj, debl
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0 2 1.3140
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1 2 1.1764
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2 2 0.7944
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#
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# MODEL CORE CHARGE
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# icmod, fcfact
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0 0.00
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#
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# LOG DERIVATIVE ANALYSIS
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# epsh1, epsh2, depsh
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-5.00 3.00 0.02
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#
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# OUTPUT GRID
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# rlmax, drl
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6.00 0.01
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#
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# TEST CONFIGURATIONS
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# ncnf
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0
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# nvcnf
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# n l f
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</PP_INPUTFILE>
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</PP_INFO>
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<!-- -->
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<!-- END OF HUMAN READABLE SECTION -->
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<!-- -->
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<PP_HEADER
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generated="Generated using ONCVPSP code by D. R. Hamann"
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author="Martin Schlipf and Francois Gygi"
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date="151201"
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comment=""
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element="Ga"
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pseudo_type="NC"
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relativistic="scalar"
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is_ultrasoft="F"
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is_paw="F"
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is_coulomb="F"
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has_so="F"
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has_wfc="F"
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has_gipaw="F"
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core_correction="F"
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functional="PZ"
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z_valence=" 13.00"
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total_psenergy=" -1.30877506885E+02"
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rho_cutoff=" 1.83500000000E+01"
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l_max="2"
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l_local="-1"
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mesh_size=" 1836"
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number_of_wfc="3"
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number_of_proj="6"/>
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<PP_MESH>
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<PP_R type="real" size="1836" columns="8">
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0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700
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0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
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0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
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0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
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0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
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0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
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0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
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0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
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0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
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0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
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0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
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0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
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0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
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1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
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1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
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1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
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1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
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1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
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1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
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1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
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1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
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1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
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1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
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1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100
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1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900
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2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
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2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
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2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
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2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
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2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
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2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
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2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
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2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
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2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100
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2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900
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2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
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2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500
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|
2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
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3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
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3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
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3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
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|
3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
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3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300
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3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
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|
3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900
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|
3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700
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3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
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3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300
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3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100
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|
3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900
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|
4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700
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|
4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500
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|
4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
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|
4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100
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|
4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900
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|
4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700
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|
4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500
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|
4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300
|
|
4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
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|
4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900
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|
4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700
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|
4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500
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|
4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300
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|
5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100
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|
5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900
|
|
5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
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|
5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500
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|
5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300
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|
5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100
|
|
5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900
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|
5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
|
|
5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500
|
|
5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300
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|
5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100
|
|
5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
|
|
6.0000 6.0100 6.0200 6.0300 6.0400 6.0500 6.0600 6.0700
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|
6.0800 6.0900 6.1000 6.1100 6.1200 6.1300 6.1400 6.1500
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|
6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300
|
|
6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100
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|
6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900
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|
6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700
|
|
6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500
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|
6.5600 6.5700 6.5800 6.5900 6.6000 6.6100 6.6200 6.6300
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|
6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100
|
|
6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900
|
|
6.8000 6.8100 6.8200 6.8300 6.8400 6.8500 6.8600 6.8700
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|
6.8800 6.8900 6.9000 6.9100 6.9200 6.9300 6.9400 6.9500
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|
6.9600 6.9700 6.9800 6.9900 7.0000 7.0100 7.0200 7.0300
|
|
7.0400 7.0500 7.0600 7.0700 7.0800 7.0900 7.1000 7.1100
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|
7.1200 7.1300 7.1400 7.1500 7.1600 7.1700 7.1800 7.1900
|
|
7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700
|
|
7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500
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|
7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300
|
|
7.4400 7.4500 7.4600 7.4700 7.4800 7.4900 7.5000 7.5100
|
|
7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900
|
|
7.6000 7.6100 7.6200 7.6300 7.6400 7.6500 7.6600 7.6700
|
|
7.6800 7.6900 7.7000 7.7100 7.7200 7.7300 7.7400 7.7500
|
|
7.7600 7.7700 7.7800 7.7900 7.8000 7.8100 7.8200 7.8300
|
|
7.8400 7.8500 7.8600 7.8700 7.8800 7.8900 7.9000 7.9100
|
|
7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900
|
|
8.0000 8.0100 8.0200 8.0300 8.0400 8.0500 8.0600 8.0700
|
|
8.0800 8.0900 8.1000 8.1100 8.1200 8.1300 8.1400 8.1500
|
|
8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300
|
|
8.2400 8.2500 8.2600 8.2700 8.2800 8.2900 8.3000 8.3100
|
|
8.3200 8.3300 8.3400 8.3500 8.3600 8.3700 8.3800 8.3900
|
|
8.4000 8.4100 8.4200 8.4300 8.4400 8.4500 8.4600 8.4700
|
|
8.4800 8.4900 8.5000 8.5100 8.5200 8.5300 8.5400 8.5500
|
|
8.5600 8.5700 8.5800 8.5900 8.6000 8.6100 8.6200 8.6300
|
|
8.6400 8.6500 8.6600 8.6700 8.6800 8.6900 8.7000 8.7100
|
|
8.7200 8.7300 8.7400 8.7500 8.7600 8.7700 8.7800 8.7900
|
|
8.8000 8.8100 8.8200 8.8300 8.8400 8.8500 8.8600 8.8700
|
|
8.8800 8.8900 8.9000 8.9100 8.9200 8.9300 8.9400 8.9500
|
|
8.9600 8.9700 8.9800 8.9900 9.0000 9.0100 9.0200 9.0300
|
|
9.0400 9.0500 9.0600 9.0700 9.0800 9.0900 9.1000 9.1100
|
|
9.1200 9.1300 9.1400 9.1500 9.1600 9.1700 9.1800 9.1900
|
|
9.2000 9.2100 9.2200 9.2300 9.2400 9.2500 9.2600 9.2700
|
|
9.2800 9.2900 9.3000 9.3100 9.3200 9.3300 9.3400 9.3500
|
|
9.3600 9.3700 9.3800 9.3900 9.4000 9.4100 9.4200 9.4300
|
|
9.4400 9.4500 9.4600 9.4700 9.4800 9.4900 9.5000 9.5100
|
|
9.5200 9.5300 9.5400 9.5500 9.5600 9.5700 9.5800 9.5900
|
|
9.6000 9.6100 9.6200 9.6300 9.6400 9.6500 9.6600 9.6700
|
|
9.6800 9.6900 9.7000 9.7100 9.7200 9.7300 9.7400 9.7500
|
|
9.7600 9.7700 9.7800 9.7900 9.8000 9.8100 9.8200 9.8300
|
|
9.8400 9.8500 9.8600 9.8700 9.8800 9.8900 9.9000 9.9100
|
|
9.9200 9.9300 9.9400 9.9500 9.9600 9.9700 9.9800 9.9900
|
|
10.0000 10.0100 10.0200 10.0300 10.0400 10.0500 10.0600 10.0700
|
|
10.0800 10.0900 10.1000 10.1100 10.1200 10.1300 10.1400 10.1500
|
|
10.1600 10.1700 10.1800 10.1900 10.2000 10.2100 10.2200 10.2300
|
|
10.2400 10.2500 10.2600 10.2700 10.2800 10.2900 10.3000 10.3100
|
|
10.3200 10.3300 10.3400 10.3500 10.3600 10.3700 10.3800 10.3900
|
|
10.4000 10.4100 10.4200 10.4300 10.4400 10.4500 10.4600 10.4700
|
|
10.4800 10.4900 10.5000 10.5100 10.5200 10.5300 10.5400 10.5500
|
|
10.5600 10.5700 10.5800 10.5900 10.6000 10.6100 10.6200 10.6300
|
|
10.6400 10.6500 10.6600 10.6700 10.6800 10.6900 10.7000 10.7100
|
|
10.7200 10.7300 10.7400 10.7500 10.7600 10.7700 10.7800 10.7900
|
|
10.8000 10.8100 10.8200 10.8300 10.8400 10.8500 10.8600 10.8700
|
|
10.8800 10.8900 10.9000 10.9100 10.9200 10.9300 10.9400 10.9500
|
|
10.9600 10.9700 10.9800 10.9900 11.0000 11.0100 11.0200 11.0300
|
|
11.0400 11.0500 11.0600 11.0700 11.0800 11.0900 11.1000 11.1100
|
|
11.1200 11.1300 11.1400 11.1500 11.1600 11.1700 11.1800 11.1900
|
|
11.2000 11.2100 11.2200 11.2300 11.2400 11.2500 11.2600 11.2700
|
|
11.2800 11.2900 11.3000 11.3100 11.3200 11.3300 11.3400 11.3500
|
|
11.3600 11.3700 11.3800 11.3900 11.4000 11.4100 11.4200 11.4300
|
|
11.4400 11.4500 11.4600 11.4700 11.4800 11.4900 11.5000 11.5100
|
|
11.5200 11.5300 11.5400 11.5500 11.5600 11.5700 11.5800 11.5900
|
|
11.6000 11.6100 11.6200 11.6300 11.6400 11.6500 11.6600 11.6700
|
|
11.6800 11.6900 11.7000 11.7100 11.7200 11.7300 11.7400 11.7500
|
|
11.7600 11.7700 11.7800 11.7900 11.8000 11.8100 11.8200 11.8300
|
|
11.8400 11.8500 11.8600 11.8700 11.8800 11.8900 11.9000 11.9100
|
|
11.9200 11.9300 11.9400 11.9500 11.9600 11.9700 11.9800 11.9900
|
|
12.0000 12.0100 12.0200 12.0300 12.0400 12.0500 12.0600 12.0700
|
|
12.0800 12.0900 12.1000 12.1100 12.1200 12.1300 12.1400 12.1500
|
|
12.1600 12.1700 12.1800 12.1900 12.2000 12.2100 12.2200 12.2300
|
|
12.2400 12.2500 12.2600 12.2700 12.2800 12.2900 12.3000 12.3100
|
|
12.3200 12.3300 12.3400 12.3500 12.3600 12.3700 12.3800 12.3900
|
|
12.4000 12.4100 12.4200 12.4300 12.4400 12.4500 12.4600 12.4700
|
|
12.4800 12.4900 12.5000 12.5100 12.5200 12.5300 12.5400 12.5500
|
|
12.5600 12.5700 12.5800 12.5900 12.6000 12.6100 12.6200 12.6300
|
|
12.6400 12.6500 12.6600 12.6700 12.6800 12.6900 12.7000 12.7100
|
|
12.7200 12.7300 12.7400 12.7500 12.7600 12.7700 12.7800 12.7900
|
|
12.8000 12.8100 12.8200 12.8300 12.8400 12.8500 12.8600 12.8700
|
|
12.8800 12.8900 12.9000 12.9100 12.9200 12.9300 12.9400 12.9500
|
|
12.9600 12.9700 12.9800 12.9900 13.0000 13.0100 13.0200 13.0300
|
|
13.0400 13.0500 13.0600 13.0700 13.0800 13.0900 13.1000 13.1100
|
|
13.1200 13.1300 13.1400 13.1500 13.1600 13.1700 13.1800 13.1900
|
|
13.2000 13.2100 13.2200 13.2300 13.2400 13.2500 13.2600 13.2700
|
|
13.2800 13.2900 13.3000 13.3100 13.3200 13.3300 13.3400 13.3500
|
|
13.3600 13.3700 13.3800 13.3900 13.4000 13.4100 13.4200 13.4300
|
|
13.4400 13.4500 13.4600 13.4700 13.4800 13.4900 13.5000 13.5100
|
|
13.5200 13.5300 13.5400 13.5500 13.5600 13.5700 13.5800 13.5900
|
|
13.6000 13.6100 13.6200 13.6300 13.6400 13.6500 13.6600 13.6700
|
|
13.6800 13.6900 13.7000 13.7100 13.7200 13.7300 13.7400 13.7500
|
|
13.7600 13.7700 13.7800 13.7900 13.8000 13.8100 13.8200 13.8300
|
|
13.8400 13.8500 13.8600 13.8700 13.8800 13.8900 13.9000 13.9100
|
|
13.9200 13.9300 13.9400 13.9500 13.9600 13.9700 13.9800 13.9900
|
|
14.0000 14.0100 14.0200 14.0300 14.0400 14.0500 14.0600 14.0700
|
|
14.0800 14.0900 14.1000 14.1100 14.1200 14.1300 14.1400 14.1500
|
|
14.1600 14.1700 14.1800 14.1900 14.2000 14.2100 14.2200 14.2300
|
|
14.2400 14.2500 14.2600 14.2700 14.2800 14.2900 14.3000 14.3100
|
|
14.3200 14.3300 14.3400 14.3500 14.3600 14.3700 14.3800 14.3900
|
|
14.4000 14.4100 14.4200 14.4300 14.4400 14.4500 14.4600 14.4700
|
|
14.4800 14.4900 14.5000 14.5100 14.5200 14.5300 14.5400 14.5500
|
|
14.5600 14.5700 14.5800 14.5900 14.6000 14.6100 14.6200 14.6300
|
|
14.6400 14.6500 14.6600 14.6700 14.6800 14.6900 14.7000 14.7100
|
|
14.7200 14.7300 14.7400 14.7500 14.7600 14.7700 14.7800 14.7900
|
|
14.8000 14.8100 14.8200 14.8300 14.8400 14.8500 14.8600 14.8700
|
|
14.8800 14.8900 14.9000 14.9100 14.9200 14.9300 14.9400 14.9500
|
|
14.9600 14.9700 14.9800 14.9900 15.0000 15.0100 15.0200 15.0300
|
|
15.0400 15.0500 15.0600 15.0700 15.0800 15.0900 15.1000 15.1100
|
|
15.1200 15.1300 15.1400 15.1500 15.1600 15.1700 15.1800 15.1900
|
|
15.2000 15.2100 15.2200 15.2300 15.2400 15.2500 15.2600 15.2700
|
|
15.2800 15.2900 15.3000 15.3100 15.3200 15.3300 15.3400 15.3500
|
|
15.3600 15.3700 15.3800 15.3900 15.4000 15.4100 15.4200 15.4300
|
|
15.4400 15.4500 15.4600 15.4700 15.4800 15.4900 15.5000 15.5100
|
|
15.5200 15.5300 15.5400 15.5500 15.5600 15.5700 15.5800 15.5900
|
|
15.6000 15.6100 15.6200 15.6300 15.6400 15.6500 15.6600 15.6700
|
|
15.6800 15.6900 15.7000 15.7100 15.7200 15.7300 15.7400 15.7500
|
|
15.7600 15.7700 15.7800 15.7900 15.8000 15.8100 15.8200 15.8300
|
|
15.8400 15.8500 15.8600 15.8700 15.8800 15.8900 15.9000 15.9100
|
|
15.9200 15.9300 15.9400 15.9500 15.9600 15.9700 15.9800 15.9900
|
|
16.0000 16.0100 16.0200 16.0300 16.0400 16.0500 16.0600 16.0700
|
|
16.0800 16.0900 16.1000 16.1100 16.1200 16.1300 16.1400 16.1500
|
|
16.1600 16.1700 16.1800 16.1900 16.2000 16.2100 16.2200 16.2300
|
|
16.2400 16.2500 16.2600 16.2700 16.2800 16.2900 16.3000 16.3100
|
|
16.3200 16.3300 16.3400 16.3500 16.3600 16.3700 16.3800 16.3900
|
|
16.4000 16.4100 16.4200 16.4300 16.4400 16.4500 16.4600 16.4700
|
|
16.4800 16.4900 16.5000 16.5100 16.5200 16.5300 16.5400 16.5500
|
|
16.5600 16.5700 16.5800 16.5900 16.6000 16.6100 16.6200 16.6300
|
|
16.6400 16.6500 16.6600 16.6700 16.6800 16.6900 16.7000 16.7100
|
|
16.7200 16.7300 16.7400 16.7500 16.7600 16.7700 16.7800 16.7900
|
|
16.8000 16.8100 16.8200 16.8300 16.8400 16.8500 16.8600 16.8700
|
|
16.8800 16.8900 16.9000 16.9100 16.9200 16.9300 16.9400 16.9500
|
|
16.9600 16.9700 16.9800 16.9900 17.0000 17.0100 17.0200 17.0300
|
|
17.0400 17.0500 17.0600 17.0700 17.0800 17.0900 17.1000 17.1100
|
|
17.1200 17.1300 17.1400 17.1500 17.1600 17.1700 17.1800 17.1900
|
|
17.2000 17.2100 17.2200 17.2300 17.2400 17.2500 17.2600 17.2700
|
|
17.2800 17.2900 17.3000 17.3100 17.3200 17.3300 17.3400 17.3500
|
|
17.3600 17.3700 17.3800 17.3900 17.4000 17.4100 17.4200 17.4300
|
|
17.4400 17.4500 17.4600 17.4700 17.4800 17.4900 17.5000 17.5100
|
|
17.5200 17.5300 17.5400 17.5500 17.5600 17.5700 17.5800 17.5900
|
|
17.6000 17.6100 17.6200 17.6300 17.6400 17.6500 17.6600 17.6700
|
|
17.6800 17.6900 17.7000 17.7100 17.7200 17.7300 17.7400 17.7500
|
|
17.7600 17.7700 17.7800 17.7900 17.8000 17.8100 17.8200 17.8300
|
|
17.8400 17.8500 17.8600 17.8700 17.8800 17.8900 17.9000 17.9100
|
|
17.9200 17.9300 17.9400 17.9500 17.9600 17.9700 17.9800 17.9900
|
|
18.0000 18.0100 18.0200 18.0300 18.0400 18.0500 18.0600 18.0700
|
|
18.0800 18.0900 18.1000 18.1100 18.1200 18.1300 18.1400 18.1500
|
|
18.1600 18.1700 18.1800 18.1900 18.2000 18.2100 18.2200 18.2300
|
|
18.2400 18.2500 18.2600 18.2700 18.2800 18.2900 18.3000 18.3100
|
|
18.3200 18.3300 18.3400 18.3500
|
|
</PP_R>
|
|
<PP_RAB type="real" size="1836" columns="8">
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<PP_BETA.4
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type="real"
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size="1836"
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type="real"
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<PP_BETA.6
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type="real"
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size="1836"
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</PP_BETA.6>
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<PP_DIJ type="real" size=" 36" columns="4">
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -8.2040735059E+00
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</PP_DIJ>
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</PP_NONLOCAL>
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<PP_PSWFC>
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<PP_CHI.1
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type="real"
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size="1836"
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index="1"
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occupation="10.000"
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pseudo_energy=" -0.1425937017E+01"
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label="3D"
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l="2" >
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2.1094713054E-06 2.0904587599E-06 2.0716175424E-06 2.0529461099E-06
|
|
2.0344429331E-06 2.0161064968E-06 1.9979352992E-06 1.9799278519E-06
|
|
1.9620826803E-06 1.9443983226E-06 1.9268733304E-06 1.9095062684E-06
|
|
1.8922957139E-06 1.8752402574E-06 1.8583385017E-06 1.8415890625E-06
|
|
1.8249905676E-06 1.8085416576E-06 1.7922409848E-06 1.7760872122E-06
|
|
1.7600790168E-06 1.7442150888E-06 1.7284941286E-06 1.7129148485E-06
|
|
1.6974759722E-06 1.6821762350E-06 1.6670143833E-06 1.6519891753E-06
|
|
1.6370993798E-06 1.6223437771E-06 1.6077211583E-06 1.5932303253E-06
|
|
1.5788700910E-06 1.5646392788E-06 1.5505367228E-06 1.5365612675E-06
|
|
1.5227117679E-06 1.5089870891E-06 1.4953861066E-06 1.4819077061E-06
|
|
1.4685507821E-06 1.4553142391E-06 1.4421969946E-06 1.4291979738E-06
|
|
1.4163161116E-06 1.4035503524E-06 1.3908996502E-06 1.3783629684E-06
|
|
1.3659392797E-06 1.3536275660E-06 1.3414268185E-06 1.3293360374E-06
|
|
1.3173542318E-06 1.3054804199E-06 1.2937136287E-06 1.2820528938E-06
|
|
1.2704972596E-06 1.2590457792E-06 1.2476975140E-06 1.2364515339E-06
|
|
1.2253069175E-06 1.2142627512E-06 1.2033181278E-06 1.1924721519E-06
|
|
1.1817239352E-06 1.1710725967E-06 1.1605172637E-06 1.1500570708E-06
|
|
1.1396911610E-06 1.1294186845E-06 1.1192387994E-06 1.1091506715E-06
|
|
1.0991534738E-06 1.0892463870E-06 1.0794285990E-06 1.0696993052E-06
|
|
1.0600577080E-06 1.0505030173E-06 1.0410344497E-06 1.0316512292E-06
|
|
1.0223525867E-06 1.0131377599E-06 1.0040059935E-06 9.9495653892E-07
|
|
</PP_RHOATOM>
|
|
</UPF>
|