mirror of https://gitlab.com/QEF/q-e.git
896 lines
64 KiB
Plaintext
896 lines
64 KiB
Plaintext
<PP_INFO>
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Generated using unknown code
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Author: Von Barth-Car (<1984)
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Info: automatically converted from PWSCF format
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0 The Pseudo was generated with a Non-Relativistic Calculation
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0.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
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3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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Si Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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4.00000000000 Z valence
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0.00000000000 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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1 Max angular momentum component
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431 Number of points in mesh
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2 2 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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3S 0 2.00
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3P 1 2.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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</PP_R>
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<PP_RAB>
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<PP_NONLOCAL>
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<PP_BETA>
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1 0 Beta L
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359
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</PP_BETA>
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<PP_BETA>
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2 1 Beta L
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359
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|
|
-1.91838074563E-09 -6.00105024691E-10 -1.76459119328E-10 -4.86222912055E-11
|
|
-1.25135735331E-11 -2.99772412660E-12 -6.66027056873E-13 -1.36687925392E-13
|
|
-2.58024793176E-14 -4.45103425450E-15 -7.13053529555E-16 -1.14588836198E-16
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
2 Number of nonzero Dij
|
|
1 1 1.52388501179E+00
|
|
2 2 3.68330413052E+00
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
*S 0 2.00 Wavefunction
|
|
1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04
|
|
2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04
|
|
2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04
|
|
2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04
|
|
2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04
|
|
3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04
|
|
3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04
|
|
3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04
|
|
4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04
|
|
4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04
|
|
5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04
|
|
5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04
|
|
6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04
|
|
6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04
|
|
7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04
|
|
8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04
|
|
9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04
|
|
1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03
|
|
1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03
|
|
1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03
|
|
1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03
|
|
1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03
|
|
1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03
|
|
1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03
|
|
2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03
|
|
2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03
|
|
2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03
|
|
2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03
|
|
3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03
|
|
3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03
|
|
3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03
|
|
4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03
|
|
4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03
|
|
5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03
|
|
5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03
|
|
6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03
|
|
6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03
|
|
7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03
|
|
8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03
|
|
9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03
|
|
1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02
|
|
1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02
|
|
1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02
|
|
1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02
|
|
1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02
|
|
1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02
|
|
1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02
|
|
2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02
|
|
2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02
|
|
2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02
|
|
3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02
|
|
3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02
|
|
3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02
|
|
4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02
|
|
5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02
|
|
5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02
|
|
6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02
|
|
7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02
|
|
9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01
|
|
1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01
|
|
1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01
|
|
1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01
|
|
1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01
|
|
2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01
|
|
2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01
|
|
3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01
|
|
4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01
|
|
4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01
|
|
5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01
|
|
6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01
|
|
6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01
|
|
7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01
|
|
7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01
|
|
7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01
|
|
6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01
|
|
6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01
|
|
5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01
|
|
4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01
|
|
4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01
|
|
3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01
|
|
2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01
|
|
1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01
|
|
1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02
|
|
8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02
|
|
5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02
|
|
3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02
|
|
1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02
|
|
1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03
|
|
4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03
|
|
2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03
|
|
9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04
|
|
3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04
|
|
1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05
|
|
3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05
|
|
8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06
|
|
1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07
|
|
3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07
|
|
6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08
|
|
8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09
|
|
9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10
|
|
8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11
|
|
6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13
|
|
3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14
|
|
1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16
|
|
3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17
|
|
7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19
|
|
9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21
|
|
7.96317720000E-22 2.20876360000E-22 5.92893960000E-23
|
|
*P 1 2.00 Wavefunction
|
|
5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07
|
|
6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07
|
|
8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07
|
|
1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06
|
|
1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06
|
|
1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06
|
|
1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06
|
|
2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06
|
|
2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06
|
|
3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06
|
|
4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06
|
|
5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06
|
|
6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06
|
|
7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06
|
|
9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05
|
|
1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05
|
|
1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05
|
|
1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05
|
|
2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05
|
|
2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05
|
|
3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05
|
|
3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05
|
|
4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05
|
|
5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05
|
|
6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05
|
|
8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05
|
|
1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04
|
|
1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04
|
|
1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04
|
|
1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04
|
|
2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04
|
|
2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04
|
|
3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04
|
|
4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04
|
|
5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04
|
|
6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04
|
|
7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04
|
|
9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03
|
|
1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03
|
|
1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03
|
|
1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03
|
|
2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03
|
|
2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03
|
|
3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03
|
|
3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03
|
|
4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03
|
|
5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03
|
|
6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03
|
|
8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03
|
|
1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02
|
|
1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02
|
|
1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02
|
|
1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02
|
|
2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02
|
|
2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02
|
|
3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02
|
|
4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02
|
|
5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02
|
|
6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02
|
|
7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02
|
|
9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01
|
|
1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01
|
|
1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01
|
|
1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01
|
|
2.00826520000E-01 2.10384990000E-01 2.20307600000E-01 2.30595350000E-01
|
|
2.41247350000E-01 2.52260530000E-01 2.63629390000E-01 2.75345810000E-01
|
|
2.87398740000E-01 2.99774000000E-01 3.12454040000E-01 3.25417760000E-01
|
|
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</PP_PSWFC>
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<PP_RHOATOM>
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9.00173688475E-27 1.84581078498E-27 3.63404947693E-28
|
|
</PP_RHOATOM>
|