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lammps/lib/qmmm/example-ec/qm-pw/pseudo/H.pbe-van_ak.UPF
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<PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: unknown Generation date: 4 3 5
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
8.00000000000E-01 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
1S 1 0 1.00 10.00000000000 0.80000000000 -0.47719090823
</PP_INFO>
<PP_HEADER>
0 Version Number
H Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
1.00000000000 Z valence
-0.91748955061 Total energy
0.0000000 0.0000000 Suggested cutoff for wfc and rho
0 Max angular momentum component
615 Number of points in mesh
1 1 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
1S 0 1.00
</PP_HEADER>
<PP_MESH>
<PP_R>
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-9.79125418518E-02 -9.62667956433E-02 -9.46487149229E-02 -9.30578345174E-02
-9.14936970785E-02 -8.99558529515E-02 -8.84438600453E-02 -8.69572837054E-02
-8.54956965887E-02 -8.40586785402E-02 -8.26458164713E-02 -8.12567042441E-02
-7.98909425493E-02 -7.85481387950E-02 -7.72279069924E-02 -7.59298676445E-02
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-6.97597161707E-02 -6.85872121363E-02 -6.74344169063E-02 -6.63009991373E-02
-6.51866330585E-02 -6.40909983775E-02 -6.30137801883E-02 -6.19546688808E-02
-6.09133600513E-02 -5.98895544154E-02 -5.88829577212E-02 -5.78932806654E-02
-5.69202388093E-02 -5.59635524976E-02 -5.50229467775E-02 -5.40981513194E-02
-5.31889003400E-02 -5.22949325246E-02 -5.14159909528E-02 -5.05518230245E-02
-4.97021803868E-02 -4.88668188627E-02 -4.80454983810E-02 -4.72379829074E-02
-4.64440403760E-02 -4.56634426230E-02 -4.48959653209E-02 -4.41413879142E-02
-4.33994935557E-02 -4.26700690439E-02 -4.19529047623E-02 -4.12477946187E-02
-4.05545359859E-02 -3.98729296434E-02 -3.92027797205E-02 -3.85438936394E-02
-3.78960820601E-02 -3.72591588261E-02 -3.66329409104E-02 -3.60172483634E-02
-3.54119042607E-02 -3.48167346525E-02 -3.42315685133E-02 -3.36562376933E-02
-3.30905768691E-02 -3.25344234970E-02 -3.19876177660E-02 -3.14500025517E-02
-3.09214233712E-02 -3.04017283387E-02 -2.98907681217E-02 -2.93883958986E-02
-2.88944673155E-02 -2.84088404456E-02 -2.79313757480E-02 -2.74619360276E-02
-2.70003863957E-02 -2.65465942311E-02 -2.61004291421E-02 -2.56617629291E-02
-2.52304695475E-02 -2.48064250716E-02 -2.43895076590E-02
</PP_LOCAL>
<PP_NONLOCAL>
<PP_BETA>
1 0 Beta L
371
0.00000000000E+00 1.10708955834E-04 2.23311072103E-04 3.37834923263E-04
4.54319718895E-04 5.72794132268E-04 6.93294333311E-04 8.15850358146E-04
9.40506665233E-04 1.06728829126E-03 1.19623816937E-03 1.32739339957E-03
1.46078727081E-03 1.59646071952E-03 1.73445252161E-03 1.87480335566E-03
2.01754928997E-03 2.16273667061E-03 2.31040172910E-03 2.46059070456E-03
2.61334364814E-03 2.76870688312E-03 2.92672261271E-03 3.08743730967E-03
3.25089556288E-03 3.41714541911E-03 3.58623366304E-03 3.75820815438E-03
3.93311863688E-03 4.11101563050E-03 4.29194623174E-03 4.47596752833E-03
4.66312804254E-03 4.85347950604E-03 5.04708325911E-03 5.24398543402E-03
5.44424721455E-03 5.64792617079E-03 5.85507522910E-03 6.06576030278E-03
6.28003236897E-03 6.49796111092E-03 6.71960134244E-03 6.94501798141E-03
7.17427935549E-03 7.40743965529E-03 7.64457684142E-03 7.88574972675E-03
8.13102764774E-03 8.38048371295E-03 8.63418103030E-03 8.89220040553E-03
9.15460316089E-03 9.42147436186E-03 9.69287916734E-03 9.96889863692E-03
1.02496112016E-02 1.05350895368E-02 1.08254207981E-02 1.11206795706E-02
1.14209511501E-02 1.17263179296E-02 1.20368678332E-02 1.23526811311E-02
1.26738504759E-02 1.30004626189E-02 1.33326067620E-02 1.36703774458E-02
1.40138643392E-02 1.43631637643E-02 1.47183703191E-02 1.50795827971E-02
1.54468972667E-02 1.58204175999E-02 1.62002407836E-02 1.65864746086E-02
1.69792178450E-02 1.73785845223E-02 1.77846737646E-02 1.81976006638E-02
1.86174733073E-02 1.90444031514E-02 1.94785069146E-02 1.99198985937E-02
2.03686914812E-02 2.08250101201E-02 2.12889695042E-02 2.17606944488E-02
2.22403066422E-02 2.27279305074E-02 2.32236936165E-02 2.37277216263E-02
2.42401472701E-02 2.47610985332E-02 2.52907105346E-02 2.58291141635E-02
2.63764485921E-02 2.69328477719E-02 2.74984540470E-02 2.80734024917E-02
2.86578398339E-02 2.92519065093E-02 2.98557464082E-02 3.04695060276E-02
3.10933338899E-02 3.17273756109E-02 3.23717838718E-02 3.30267066671E-02
3.36922978215E-02 3.43687106235E-02 3.50560972215E-02 3.57546161006E-02
3.64644197742E-02 3.71856671664E-02 3.79185156915E-02 3.86631224745E-02
3.94196487238E-02 4.01882502271E-02 4.09690899947E-02 4.17623252224E-02
4.25681175265E-02 4.33866253620E-02 4.42180106513E-02 4.50624290255E-02
4.59200437154E-02 4.67910083222E-02 4.76754836298E-02 4.85736239175E-02
4.94855838532E-02 5.04115178281E-02 5.13515762804E-02 5.23059090706E-02
5.32746625533E-02 5.42579832674E-02 5.52560101574E-02 5.62688827755E-02
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
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</PP_RHOATOM>
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