1089 lines
78 KiB
Plaintext
1089 lines
78 KiB
Plaintext
<PP_INFO>
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Generated using Vanderbilt code, version 7 3 4
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Author: unknown Generation date: 4 3 5
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Automatically converted from original format
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0 The Pseudo was generated with a Non-Relativistic Calculation
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8.00000000000E-01 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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1S 1 0 1.00 10.00000000000 0.80000000000 -0.47719090823
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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H Element
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US Ultrasoft pseudopotential
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F Nonlinear Core Correction
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SLA PW PBE PBE PBE Exchange-Correlation functional
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1.00000000000 Z valence
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-0.91748955061 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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0 Max angular momentum component
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615 Number of points in mesh
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1 1 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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1S 0 1.00
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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_LOCAL>
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<PP_NONLOCAL>
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<PP_BETA>
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1 0 Beta L
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371
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|
|
5.72967360133E-02 5.83397001766E-02 5.93979014100E-02 6.04714620213E-02
|
|
6.15604975869E-02 6.26651186071E-02 6.37854302510E-02 6.49215304337E-02
|
|
6.60735079332E-02 6.72414476751E-02 6.84254218101E-02 6.96254967892E-02
|
|
7.08417274791E-02 7.20741580865E-02 7.33228233018E-02 7.45877437097E-02
|
|
7.58689267999E-02 7.71663706499E-02 7.84800507580E-02 7.98099349695E-02
|
|
8.11559679105E-02 8.25180812117E-02 8.38961834734E-02 8.52901659906E-02
|
|
8.66998968583E-02 8.81252216549E-02 8.95659612014E-02 9.10219128615E-02
|
|
9.24928416804E-02 9.39784894434E-02 9.54785625802E-02 9.69927381304E-02
|
|
9.85206557190E-02 1.00061921717E-01 1.01616100988E-01 1.03182719355E-01
|
|
1.04761258134E-01 1.06351156224E-01 1.07951799242E-01 1.09562527294E-01
|
|
1.11182623812E-01 1.12811317105E-01 1.14447775331E-01 1.16091104756E-01
|
|
1.17740345442E-01 1.19394467305E-01 1.21052368075E-01 1.22712868863E-01
|
|
1.24374708223E-01 1.26036541592E-01 1.27696934493E-01 1.29354358287E-01
|
|
1.31007186249E-01 1.32653688477E-01 1.34292026406E-01 1.35920247431E-01
|
|
1.37536281547E-01 1.39137930921E-01 1.40722870214E-01 1.42288635048E-01
|
|
1.43832618522E-01 1.45352064770E-01 1.46844059890E-01 1.48305527827E-01
|
|
1.49733220824E-01 1.51123713648E-01 1.52473394542E-01 1.53778458171E-01
|
|
1.55034897143E-01 1.56238494166E-01 1.57384812535E-01 1.58469188543E-01
|
|
1.59486722008E-01 1.60432266608E-01 1.61300422459E-01 1.62085524271E-01
|
|
1.62781634912E-01 1.63382532475E-01 1.63881703661E-01 1.64272332783E-01
|
|
1.64547292201E-01 1.64699133271E-01 1.64720077158E-01 1.64602004432E-01
|
|
1.64336448565E-01 1.63914584098E-01 1.63327222269E-01 1.62564799237E-01
|
|
1.61617372735E-01 1.60474612992E-01 1.59125798629E-01 1.57559811370E-01
|
|
1.55765133065E-01 1.53729842535E-01 1.51441616200E-01 1.48887727054E-01
|
|
1.46055049785E-01 1.42930062288E-01 1.39498856591E-01 1.35747144796E-01
|
|
1.31660274889E-01 1.27223244117E-01 1.22420720033E-01 1.17237063081E-01
|
|
1.11656354246E-01 1.05662428353E-01 9.92389110365E-02 9.23692626450E-02
|
|
8.50368287139E-02 7.72248958744E-02 6.89167565051E-02 6.00957832382E-02
|
|
5.07455066878E-02 4.08497105938E-02 3.03925313413E-02 1.93585715565E-02
|
|
7.73302585206E-03 -4.49818183856E-03 -1.73482443930E-02 -3.08293045997E-02
|
|
-4.49522711724E-02 -5.97266172811E-02 -7.51601609190E-02 -9.12588260975E-02
|
|
-1.08026382081E-01 -1.25464162300E-01 -1.43570759003E-01 -1.62341693864E-01
|
|
-1.81769064025E-01 -2.01841160449E-01 -2.22542059801E-01 -2.43851188575E-01
|
|
-2.65742856198E-01 -2.88185761124E-01 -3.11142465127E-01 -3.34568838960E-01
|
|
-3.58413477373E-01 -3.82617086084E-01 -4.07111839840E-01 -4.31820715606E-01
|
|
-4.56656800678E-01 -4.81522580709E-01 -5.06309211152E-01 -5.30895776272E-01
|
|
-5.55148542903E-01 -5.78920216079E-01 -6.02049205069E-01 -6.24358911416E-01
|
|
-6.45657050119E-01 -6.65735021238E-01 -6.84367345118E-01 -7.01311187020E-01
|
|
-7.16305987057E-01 -7.29073228230E-01 -7.39316368124E-01 -7.46720970324E-01
|
|
-7.50955073105E-01 -7.51669838468E-01 -7.48500530085E-01 -7.41067872446E-01
|
|
-7.28979851601E-01 -7.11834021024E-01 -6.89220384714E-01 -6.60724933072E-01
|
|
-6.25933915379E-01 -5.84438936080E-01 -5.35842968546E-01 -4.79767382657E-01
|
|
-4.15860086092E-01 -3.43804878681E-01 -2.63332117690E-01 -1.74230786903E-01
|
|
-7.63620498712E-02 3.03256449056E-02 1.45779865687E-01 2.69825895445E-01
|
|
4.02146861036E-01 5.42262386945E-01 6.89505943687E-01 8.43001159888E-01
|
|
1.00163749269E+00 1.16404580984E+00 1.32857463452E+00 1.49326805234E+00
|
|
1.65584658336E+00 1.81369270018E+00 1.96384313160E+00 2.10299065643E+00
|
|
2.22749877501E+00 2.33343347862E+00 2.41661734089E+00 2.47271237141E+00
|
|
2.49733953114E+00 2.48624456854E+00 2.43552194255E+00 2.34191112413E+00
|
|
2.20318258931E+00 2.01863442423E+00 1.78972476970E+00 1.52087046786E+00
|
|
1.22044836181E+00 9.02043249580E-01 5.85992563134E-01 3.01313196721E-01
|
|
8.78665449565E-02 9.64289963405E-04 -9.41616229595E-05 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 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>
|
|
1 Number of nonzero Dij
|
|
1 1 -4.63365067404E-01
|
|
</PP_DIJ>
|
|
<PP_QIJ>
|
|
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
|
|
<PP_RINNER>
|
|
1 8.00000000000E-01
|
|
</PP_RINNER>
|
|
1 1 0 i j (l(j))
|
|
2.69417219665E-01 Q_int
|
|
0.00000000000E+00 1.98808187842E-08 8.08884214134E-08 1.85132115685E-07
|
|
3.34805748427E-07 5.32190821646E-07 7.79659719510E-07 1.07967905003E-06
|
|
1.43481310548E-06 1.84772744559E-06 2.32119260805E-06 2.85808795043E-06
|
|
3.46140562840E-06 4.13425471484E-06 4.87986546482E-06 5.70159373149E-06
|
|
6.60292553823E-06 7.58748181237E-06 8.65902328623E-06 9.82145557126E-06
|
|
1.10788344113E-05 1.24353711212E-05 1.38954382172E-05 1.54635752460E-05
|
|
1.71444948189E-05 1.89430888589E-05 2.08644350670E-05 2.29138036170E-05
|
|
2.50966640849E-05 2.74186926225E-05 2.98857793830E-05 3.25040362069E-05
|
|
3.52798045785E-05 3.82196638614E-05 4.13304398228E-05 4.46192134567E-05
|
|
4.80933301164E-05 5.17604089676E-05 5.56283527714E-05 5.97053580110E-05
|
|
6.39999253719E-05 6.85208705896E-05 7.32773356754E-05 7.82788005361E-05
|
|
8.35350949985E-05 8.90564112543E-05 9.48533167396E-05 1.00936767464E-04
|
|
1.07318121804E-04 1.14009154777E-04 1.21022072818E-04 1.28369529060E-04
|
|
1.36064639159E-04 1.44120997663E-04 1.52552694950E-04 1.61374334762E-04
|
|
1.70601052338E-04 1.80248533189E-04 1.90333032517E-04 2.00871395310E-04
|
|
2.11881077139E-04 2.23380165672E-04 2.35387402933E-04 2.47922208341E-04
|
|
2.61004702539E-04 2.74655732047E-04 2.88896894784E-04 3.03750566451E-04
|
|
3.19239927846E-04 3.35388993110E-04 3.52222638960E-04 3.69766634925E-04
|
|
3.88047674624E-04 4.07093408133E-04 4.26932475460E-04 4.47594541177E-04
|
|
4.69110330245E-04 4.91511665074E-04 5.14831503857E-04 5.39103980225E-04
|
|
5.64364444259E-04 5.90649504925E-04 6.17997073949E-04 6.46446411211E-04
|
|
6.76038171690E-04 7.06814454022E-04 7.38818850713E-04 7.72096500085E-04
|
|
8.06694139984E-04 8.42660163334E-04 8.80044675585E-04 9.18899554124E-04
|
|
9.59278509707E-04 1.00123714999E-03 1.04483304523E-03 1.09012579619E-03
|
|
1.13717710442E-03 1.18605084481E-03 1.23681314075E-03 1.28953244172E-03
|
|
1.34427960358E-03 1.40112797149E-03 1.46015346578E-03 1.52143467053E-03
|
|
1.58505292534E-03 1.65109241998E-03 1.71964029244E-03 1.79078673007E-03
|
|
1.86462507430E-03 1.94125192870E-03 2.02076727080E-03 2.10327456757E-03
|
|
2.18888089475E-03 2.27769706020E-03 2.36983773133E-03 2.46542156675E-03
|
|
2.56457135232E-03 2.66741414167E-03 2.77408140140E-03 2.88470916102E-03
|
|
2.99943816786E-03 3.11841404710E-03 3.24178746696E-03 3.36971430936E-03
|
|
3.50235584618E-03 3.63987892112E-03 3.78245613765E-03 3.93026605292E-03
|
|
4.08349337797E-03 4.24232918442E-03 4.40697111776E-03 4.57762361751E-03
|
|
4.75449814438E-03 4.93781341467E-03 5.12779564212E-03 5.32467878740E-03
|
|
5.52870481542E-03 5.74012396081E-03 5.95919500155E-03 6.18618554126E-03
|
|
6.42137230014E-03 6.66504141492E-03 6.91748874799E-03 7.17902020601E-03
|
|
7.44995206816E-03 7.73061132431E-03 8.02133602337E-03 8.32247563199E-03
|
|
8.63439140394E-03 8.95745676036E-03 9.29205768112E-03 9.63859310754E-03
|
|
9.99747535671E-03 1.03691305477E-02 1.07539990397E-02 1.11525358825E-02
|
|
1.15652112799E-02 1.19925110649E-02 1.24349371888E-02 1.28930082229E-02
|
|
1.33672598738E-02 1.38582455118E-02 1.43665367133E-02 1.48927238174E-02
|
|
1.54374164951E-02 1.60012443339E-02 1.65848574362E-02 1.71889270312E-02
|
|
1.78141461016E-02 1.84612300248E-02 1.91309172272E-02 1.98239698539E-02
|
|
2.05411744512E-02 2.12833426639E-02 2.20513119452E-02 2.28459462811E-02
|
|
2.36681369266E-02 2.45188031554E-02 2.53988930212E-02 2.63093841307E-02
|
|
2.72512844279E-02 2.82256329879E-02 2.92335008204E-02 3.02759916821E-02
|
|
3.13542428954E-02 3.24694261742E-02 3.36227484540E-02 3.48154527252E-02
|
|
3.60488188684E-02 3.73241644892E-02 3.86428457510E-02 4.00062582027E-02
|
|
4.14158376002E-02 4.28730607174E-02 4.43794461450E-02 4.59365550732E-02
|
|
4.75459920544E-02 4.92094057434E-02 5.09284896083E-02 5.27049826106E-02
|
|
5.45406698468E-02 5.64373831474E-02 5.83970016270E-02 6.04214521788E-02
|
|
6.25127099070E-02 6.46727984893E-02 6.69037904605E-02 6.92078074103E-02
|
|
7.15870200834E-02 7.40436483737E-02 7.65799611994E-02 7.91982762497E-02
|
|
8.19009595872E-02 8.46904250953E-02 8.75691337524E-02 9.05395927210E-02
|
|
9.36043542307E-02 9.67660142394E-02 1.00027210853E-01 1.03390622481E-01
|
|
1.06858965709E-01 1.10434992859E-01 1.14121489219E-01 1.17921269911E-01
|
|
1.21837176367E-01 1.25872072388E-01 1.30028839750E-01 1.34310373322E-01
|
|
1.38719575666E-01 1.43259351073E-01 1.47932599003E-01 1.52742206877E-01
|
|
1.57691042190E-01 1.62781943891E-01 1.68017712973E-01 1.73401102248E-01
|
|
1.78934805227E-01 1.84621444067E-01 1.90463556528E-01 1.96463581882E-01
|
|
2.02623845702E-01 2.08946543503E-01 2.15433723134E-01 2.22087265902E-01
|
|
2.28908866331E-01 2.35900010518E-01 2.43061953031E-01 2.50395692269E-01
|
|
2.57901944262E-01 2.65581114837E-01 2.73433270119E-01 2.81458105334E-01
|
|
2.89654911871E-01 2.98022542599E-01 3.06559375429E-01 3.15263275113E-01
|
|
3.24131553333E-01 3.33160927095E-01 3.42347475502E-01 3.51686595001E-01
|
|
3.61172953215E-01 3.70800441498E-01 3.80562126429E-01 3.90450200424E-01
|
|
4.00455931778E-01 4.10569614421E-01 4.20780517772E-01 4.31076837109E-01
|
|
4.41445644949E-01 4.51872843987E-01 4.62343122209E-01 4.72839910884E-01
|
|
4.83345346202E-01 4.93840235395E-01 5.04304028272E-01 5.14714795166E-01
|
|
5.25049212351E-01 5.35282556073E-01 5.45388706374E-01 5.55340161953E-01
|
|
5.65108067300E-01 5.74662253382E-01 5.83971293103E-01 5.93002572713E-01
|
|
6.01722380243E-01 6.10096011888E-01 6.18087897053E-01 6.25661742510E-01
|
|
6.32780695746E-01 6.39407527194E-01 6.45504830457E-01 6.51035239069E-01
|
|
6.55961657575E-01 6.60247503912E-01 6.63856959128E-01 6.66755219460E-01
|
|
6.68908744692E-01 6.70285495587E-01 6.70855151995E-01 6.70589302150E-01
|
|
6.69461592676E-01 6.67447827999E-01 6.64526007434E-01 6.60676288212E-01
|
|
6.55880863396E-01 6.50123745137E-01 6.43390446415E-01 6.35667558392E-01
|
|
6.26942226257E-01 6.17201534121E-01 6.06431819572E-01 5.94617951065E-01
|
|
5.81742616699E-01 5.67785691146E-01 5.52723768386E-01 5.36529971059E-01
|
|
5.19174171723E-01 5.00623785651E-01 4.80845316690E-01 4.59806853804E-01
|
|
4.37481721717E-01 4.13853478232E-01 3.88922415637E-01 3.62713654037E-01
|
|
3.35286798815E-01 3.06746959276E-01 2.77256676697E-01 2.47047974554E-01
|
|
2.16433312498E-01 1.85813699405E-01 1.55681617910E-01 1.26615782928E-01
|
|
9.92642008350E-02 7.43116971768E-02 5.24283486856E-02 3.41965924715E-02
|
|
2.00179820967E-02 1.00068329321E-02 3.88918530491E-03 9.44350707653E-04
|
|
5.68231154400E-05 -5.59307945001E-06 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 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
|
|
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 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 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 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
|
|
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 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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</PP_RHOATOM>
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