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|
<PP_INFO>
Generated using Vanderbilt code, version 7 3 6
Author: kfg Generation date: 1 4 15
Automatically converted from original format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
2.10000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
4D 4 2 10.00 0.00000000000 1.70000000000 -3.08747900200
5S 5 0 2.00 0.00000000000 1.70000000000 -1.51694249300
5P 5 1 2.00 0.00000000000 1.80000000000 -0.88149289100
</PP_INFO>
<PP_HEADER>
0 Version Number
Sb Element
US Ultrasoft pseudopotential
T Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
15.00000000000 Z valence
-184.03879179700 Total energy
0.00000 0.00000 Suggested cutoff for wfc and rho
2 Max angular momentum component
891 Number of points in mesh
3 6 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4D 2 10.00
5S 0 2.00
5P 1 2.00
</PP_HEADER>
<PP_MESH>
<PP_R>
0.00000000000E+00 1.12197081103E-09 2.27234444837E-09 3.45183993299E-09
4.66119448795E-09 5.90116399923E-09 7.17252348814E-09 8.47606759574E-09
9.81261107953E-09 1.11829893227E-08 1.25880588563E-08 1.40286978944E-08
1.55058068834E-08 1.70203090646E-08 1.85731510509E-08 2.01653034193E-08
2.17977613168E-08 2.34715450828E-08 2.51877008865E-08 2.69473013812E-08
2.87514463745E-08 3.06012635157E-08 3.24979090008E-08 3.44425682950E-08
3.64364568736E-08 3.84808209819E-08 4.05769384140E-08 4.27261193115E-08
4.49297069824E-08 4.71890787408E-08 4.95056467676E-08 5.18808589932E-08
5.43162000026E-08 5.68131919631E-08 5.93733955760E-08 6.19984110520E-08
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8.88250078509E-08 9.21955944413E-08 9.56515078374E-08 9.91949080977E-08
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4.95610194956E-07 5.09278597586E-07 5.23293017475E-07 5.37662214093E-07
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1.28369425655E-06 1.31731310218E-06 1.35178301294E-06 1.38712553365E-06
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<PP_BETA>
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<PP_BETA>
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-7.64182163025E-01 -7.91017952999E-01 -8.16354977934E-01 -8.39763783925E-01
-8.60772580711E-01 -8.78868369096E-01 -8.93499433790E-01 -9.04079467630E-01
-9.09993603316E-01 -9.10606609114E-01 -9.05273471689E-01 -8.93352522247E-01
-8.74221151041E-01 -8.47294008221E-01 -8.12043375780E-01 -7.68021134024E-01
-7.14881429862E-01 -6.52402792262E-01 -5.80508082855E-01 -4.99280348624E-01
-4.08972472374E-01 -3.10008622018E-01 -2.02976070511E-01 -8.86072674264E-02
3.22456239394E-02 1.58637799875E-01 2.89549224840E-01 4.23874070899E-01
5.60355668769E-01 6.97432729608E-01 8.32959154726E-01 9.63768280363E-01
1.08508727773E+00 1.18989421264E+00 1.26849370446E+00 1.30893650574E+00
1.29959365587E+00 1.23596201885E+00 1.13926713062E+00 1.05651228864E+00
9.49292222023E-01 8.04701827429E-01 6.34471493701E-01 4.51258769946E-01
2.72443041467E-01 1.18724702793E-01 1.59128102093E-02 -5.01780979345E-04
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>
9 Number of nonzero Dij
1 1 5.54049339715E+00
1 2 2.89871329888E+00
2 2 1.02032719723E+00
3 3 1.62596290475E+00
3 4 -3.24255740258E+00
4 4 -6.60785977254E-01
5 5 7.89854224290E+00
5 6 -1.16550895458E+01
6 6 1.54322499829E+01
</PP_DIJ>
<PP_QIJ>
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
<PP_RINNER>
1 1.35000000000E+00
2 1.35000000000E+00
3 1.35000000000E+00
4 1.35000000000E+00
5 1.35000000000E+00
</PP_RINNER>
1 1 0 i j (l(j))
1.09183843359E-02 Q_int
0.00000000000E+00 1.62325322982E-17 6.65842459440E-17 1.53647131205E-16
2.80167404633E-16 4.49053956439E-16 6.63387244645E-16 9.26428659269E-16
1.24163038098E-15 1.61264575999E-15 2.04334024214E-15 2.53780287068E-15
3.10035839370E-15 3.73558000855E-15 4.44830277635E-15 5.24363774151E-15
6.12698679258E-15 7.10405830316E-15 8.18088359310E-15 9.36383425267E-15
1.06596403743E-14 1.20754097391E-14 1.36186480070E-14 1.52972799642E-14
1.71196718796E-14 1.90946550310E-14 2.12315504597E-14 2.35401950165E-14
2.60309687684E-14 2.87148238330E-14 3.16033147179E-14 3.47086302397E-14
3.80436271064E-14 4.16218652489E-14 4.54576449905E-14 4.95660461511E-14
5.39629691850E-14 5.86651784573E-14 6.36903477704E-14 6.90571082548E-14
7.47850987480E-14 8.08950187889E-14 8.74086843633E-14 9.43490865412E-14
1.01740453157E-13 1.09608313687E-13 1.17979567491E-13 1.26882555593E-13
1.36347136175E-13 1.46404763991E-13 1.57088573884E-13 1.68433468633E-13
1.80476211347E-13 1.93255522636E-13 2.06812182817E-13 2.21189139397E-13
2.36431620126E-13 2.52587251881E-13 2.69706185712E-13 2.87841228338E-13
3.07047980441E-13 3.27384982108E-13 3.48913865779E-13 3.71699517104E-13
3.95810244093E-13 4.21317955006E-13 4.48298345427E-13 4.76831094981E-13
5.07000074216E-13 5.38893562150E-13 5.72604475034E-13 6.08230606930E-13
6.45874882676E-13 6.85645623907E-13 7.27656828786E-13 7.72028466151E-13
8.18886784826E-13 8.68364638868E-13 9.20601829577E-13 9.75745465122E-13
1.03395033869E-12 1.09537932613E-12 1.16020380403E-12 1.22860408940E-12
1.30076990191E-12 1.37690084997E-12 1.45720694188E-12 1.54190912314E-12
1.63123984161E-12 1.72544364160E-12 1.82477778861E-12 1.92951292621E-12
2.03993376666E-12 2.15633981714E-12 2.27904614329E-12 2.40838417200E-12
2.54470253559E-12 2.68836795927E-12 2.83976619434E-12 2.99930299934E-12
3.16740517163E-12 3.34452163205E-12 3.53112456530E-12 3.72771061898E-12
3.93480216423E-12 4.15294862117E-12 4.38272785253E-12 4.62474762878E-12
4.87964716868E-12 5.14809875891E-12 5.43080945695E-12 5.72852288150E-12
6.04202109478E-12 6.37212658170E-12 6.71970433052E-12 7.08566402055E-12
7.47096232215E-12 7.87660531492E-12 8.30365103001E-12 8.75321212314E-12
9.22645868479E-12 9.72462119476E-12 1.02489936285E-11 1.08009367228E-11
1.13818814095E-11 1.19933324252E-11 1.26368721063E-11 1.33141643793E-11
1.40269589554E-11 1.47770957410E-11 1.55665094746E-11 1.63972346008E-11
1.72714103960E-11 1.81912863562E-11 1.91592278618E-11 2.01777221326E-11
2.12493844896E-11 2.23769649371E-11 2.35633550830E-11 2.48115954147E-11
2.61248829478E-11 2.75065792679E-11 2.89602189846E-11 3.04895186199E-11
3.20983859524E-11 3.37909298410E-11 3.55714705530E-11 3.74445506219E-11
3.94149462628E-11 4.14876793728E-11 4.36680301481E-11 4.59615503478E-11
4.83740772387E-11 5.09117482551E-11 5.35810164116E-11 5.63886665058E-11
5.93418321530E-11 6.24480136943E-11 6.57150970244E-11 6.91513733837E-11
7.27655601679E-11 7.65668228034E-11 8.05647977463E-11 8.47696166599E-11
8.91919318339E-11 9.38429429067E-11 9.87344249588E-11 1.03878758048E-10
1.09288958257E-10 1.14978710338E-10 1.20962402029E-10 1.27255160131E-10
1.33872888432E-10 1.40832307588E-10 1.48150997034E-10 1.55847439054E-10
1.63941065115E-10 1.72452304565E-10 1.81402635841E-10 1.90814640300E-10
2.00712058803E-10 2.11119851217E-10 2.22064258951E-10 2.33572870716E-10
2.45674691646E-10 2.58400215967E-10 2.71781503399E-10 2.85852259467E-10
3.00647919937E-10 3.16205739583E-10 3.32564885502E-10 3.49766535219E-10
3.67853979822E-10 3.86872732383E-10 4.06870641947E-10 4.27898013360E-10
4.50007733242E-10 4.73255402430E-10 4.97699475198E-10 5.23401405631E-10
5.50425801495E-10 5.78840586007E-10 6.08717167890E-10 6.40130620161E-10
6.73159868078E-10 7.07887886729E-10 7.44401908755E-10 7.82793642721E-10
8.23159502692E-10 8.65600849574E-10 9.10224244836E-10 9.57141717241E-10
1.00647104326E-09 1.05833604185E-09 1.11286688438E-09 1.17020042040E-09
1.23048052017E-09 1.29385843471E-09 1.36049317436E-09 1.43055190667E-09
1.50421037479E-09 1.58165333727E-09 1.66307503037E-09 1.74867965418E-09
1.83868188355E-09 1.93330740530E-09 2.03279348295E-09 2.13738955041E-09
2.24735783611E-09 2.36297401912E-09 2.48452791895E-09 2.61232422071E-09
2.74668323740E-09 2.88794171137E-09 3.03645365681E-09 3.19259124548E-09
3.35674573786E-09 3.52932846199E-09 3.71077184254E-09 3.90153048270E-09
4.10208230143E-09 4.31292972909E-09 4.53460096440E-09 4.76765129581E-09
5.01266449059E-09 5.27025425526E-09 5.54106577075E-09 5.82577730644E-09
6.12510191682E-09 6.43978922520E-09 6.77062729893E-09 7.11844462065E-09
7.48411216076E-09 7.86854555602E-09 8.27270739995E-09 8.69760965063E-09
9.14431616193E-09 9.61394534462E-09 1.01076729638E-08 1.06267350798E-08
1.11724311402E-08 1.17461272295E-08 1.23492594865E-08 1.29833376964E-08
1.36499490666E-08 1.43507621973E-08 1.50875312542E-08 1.58621003564E-08
1.66764081890E-08 1.75324928512E-08 1.84324969546E-08 1.93786729816E-08
2.03733889191E-08 2.14191341813E-08 2.25185258354E-08 2.36743151471E-08
2.48893944620E-08 2.61668044386E-08 2.75097416538E-08 2.89215665970E-08
3.04058120747E-08 3.19661920459E-08 3.36066109107E-08 3.53311732748E-08
3.71441942150E-08 3.90502100706E-08 4.10539897889E-08 4.31605468511E-08
4.53751518112E-08 4.77033454766E-08 5.01509527653E-08 5.27240972730E-08
5.54292165871E-08 5.82730783869E-08 6.12627973677E-08 6.44058530338E-08
6.77101084034E-08 7.11838296727E-08 7.48357068878E-08 7.86748756770E-08
8.27109400972E-08 8.69539966511E-08 9.14146595372E-08 9.61040871929E-08
1.01034010199E-07 1.06216760617E-07 1.11665302824E-07 1.17393265938E-07
1.23414977902E-07 1.29745501306E-07 1.36400671066E-07 1.43397134012E-07
1.50752390525E-07 1.58484838298E-07 1.66613818341E-07 1.75159663350E-07
1.84143748554E-07 1.93588545162E-07 2.03517676565E-07 2.13955977404E-07
2.24929555677E-07 2.36465858026E-07 2.48593738372E-07 2.61343530068E-07
2.74747121755E-07 2.88838037105E-07 3.03651518646E-07 3.19224615902E-07
3.35596278032E-07 3.52807451231E-07 3.70901181123E-07 3.89922720403E-07
4.09919641996E-07 4.30941958018E-07 4.53042244841E-07 4.76275774567E-07
5.00700653240E-07 5.26377966148E-07 5.53371930575E-07 5.81750056384E-07
6.11583314830E-07 6.42946316037E-07 6.75917495561E-07 7.10579310532E-07
7.47018445842E-07 7.85326030915E-07 8.25597867576E-07 8.67934669619E-07
9.12442314650E-07 9.59232108837E-07 1.00842106525E-06 1.06013219645E-06
1.11449482209E-06 1.17164489232E-06 1.23172532770E-06 1.29488637658E-06
1.36128599085E-06 1.43109022087E-06 1.50447363069E-06 1.58161973460E-06
1.66272145594E-06 1.74798160958E-06 1.83761340906E-06 1.93184099969E-06
2.03090001910E-06 2.13503818641E-06 2.24451592170E-06 2.35960699716E-06
2.48059922168E-06 2.60779516053E-06 2.74151289194E-06 2.88208680242E-06
3.02986842292E-06 3.18522730785E-06 3.34855195914E-06 3.52025079767E-06
3.70075318454E-06 3.89051049470E-06 4.08999724558E-06 4.29971228361E-06
4.52018003160E-06 4.75195180001E-06 4.99560716551E-06 5.25175542018E-06
5.52103709499E-06 5.80412556146E-06 6.10172871534E-06 6.41459074670E-06
6.74349400068E-06 7.08926093372E-06 7.45275616999E-06 7.83488866338E-06
8.23661397015E-06 8.65893663827E-06 9.10291271913E-06 9.56965240807E-06
1.00603228203E-05 1.05761509089E-05 1.11184265331E-05 1.16885056827E-05
1.22878138690E-05 1.29178496889E-05 1.35801885714E-05 1.42764867174E-05
1.50084852398E-05 1.57780145175E-05 1.65869987711E-05 1.74374608744E-05
1.83315274114E-05 1.92714339940E-05 2.02595308505E-05 2.12982887020E-05
2.23903049397E-05 2.35383101180E-05 2.47451747818E-05 2.60139166423E-05
2.73477081223E-05 2.87498842862E-05 3.02239511786E-05 3.17735945886E-05
3.34026892639E-05 3.51153085979E-05 3.69157348118E-05 3.88084696598E-05
4.07982456826E-05 4.28900380371E-05 4.50890769332E-05 4.74008607074E-05
4.98311695663E-05 5.23860800351E-05 5.50719801453E-05 5.78955854022E-05
6.08639555686E-05 6.39845123108E-05 6.72650577464E-05 7.07137939445E-05
7.43393434232E-05 7.81507706986E-05 8.21576049367E-05 8.63698637664E-05
9.07980783122E-05 9.54533195089E-05 1.00347225764E-04 1.05492032038E-04
1.10900600412E-04 1.16586452223E-04 1.22563801844E-04 1.28847592193E-04
1.35453532061E-04 1.42398135350E-04 1.49698762324E-04 1.57373662963E-04
1.65442022548E-04 1.73924009569E-04 1.82840826087E-04 1.92214760683E-04
2.02069244097E-04 2.12428907734E-04 2.23319645150E-04 2.34768676690E-04
2.46804617426E-04 2.59457548572E-04 2.72759092557E-04 2.86742491925E-04
3.01442692276E-04 3.16896429444E-04 3.33142321126E-04 3.50220963206E-04
3.68175030979E-04 3.87049385564E-04 4.06891185743E-04 4.27750005506E-04
4.49677957602E-04 4.72729823397E-04 4.96963189348E-04 5.22438590447E-04
5.49219660975E-04 5.77373292942E-04 6.06969802605E-04 6.38083105461E-04
6.70790900166E-04 7.05174861802E-04 7.41320844996E-04 7.79319097359E-04
8.19264483793E-04 8.61256722187E-04 9.05400631096E-04 9.51806390004E-04
1.00058981278E-03 1.05187263505E-03 1.10578281606E-03 1.16245485595E-03
1.22203012900E-03 1.28465723376E-03 1.35049236099E-03 1.41969968002E-03
1.49245174480E-03 1.56892992034E-03 1.64932483067E-03 1.73383682939E-03
1.82267649391E-03 1.91606514454E-03 2.01423538960E-03 2.11743169802E-03
2.22591100049E-03 2.33994332081E-03 2.45981243878E-03 2.58581658622E-03
2.71826917763E-03 2.85749957729E-03 3.00385390453E-03 3.15769587888E-03
3.31940770719E-03 3.48939101454E-03 3.66806782122E-03 3.85588156769E-03
4.05329819007E-03 4.26080724828E-03 4.47892310943E-03 4.70818618895E-03
4.94916425211E-03 5.20245377872E-03 5.46868139388E-03 5.74850536772E-03
6.04261718720E-03 6.35174320329E-03 6.67664635659E-03 7.01812798512E-03
7.37702971751E-03 7.75423545542E-03 8.15067344892E-03 8.56731846854E-03
9.00519407815E-03 9.46537501259E-03 9.94898966420E-03 1.04572226826E-02
1.09913176918E-02 1.15525801294E-02 1.21423802119E-02 1.27621560307E-02
1.34134167838E-02 1.40977461463E-02 1.48168057865E-02 1.55723390294E-02
1.63661746737E-02 1.72002309663E-02 1.80765197376E-02 1.89971507022E-02
1.99643359287E-02 2.09803944813E-02 2.20477572366E-02 2.31689718779E-02
2.43467080697E-02 2.55837628119E-02 2.68830659772E-02 2.82476860279E-02
2.96808359151E-02 3.11858791532E-02 3.27663360710E-02 3.44258902306E-02
3.61683950087E-02 3.79978803329E-02 3.99185595603E-02 4.19348364862E-02
4.40513124678E-02 4.62727936431E-02 4.86042982227E-02 5.10510638298E-02
5.36185548573E-02 5.63124698068E-02 5.91387485706E-02 6.21035796093E-02
6.52134069744E-02 6.84749371149E-02 7.18951454010E-02 7.54812822898E-02
7.92408790452E-02 8.31817529186E-02 8.73120116798E-02 9.16400573789E-02
9.61745892049E-02 1.00924605290E-01 1.05899403292E-01 1.11108579574E-01
1.16562026774E-01 1.22269929530E-01 1.28242758130E-01 1.34491259793E-01
1.41026447282E-01 1.47859584525E-01 1.55002168875E-01 1.62465909604E-01
1.70262702201E-01 1.78404598010E-01 1.86903768672E-01 1.95772464826E-01
2.05022968465E-01 2.14667538281E-01 2.24718347308E-01 2.35187412097E-01
2.46086512622E-01 2.57427102039E-01 2.69220205394E-01 2.81476306294E-01
2.94205220518E-01 3.07415955485E-01 3.21116554459E-01 3.35313924317E-01
3.50013645680E-01 3.65219764176E-01 3.80934561595E-01 3.97158305706E-01
4.13888977501E-01 4.31121974724E-01 4.48849790560E-01 4.67061666515E-01
4.85743218647E-01 5.04876036495E-01 5.24437254327E-01 5.44399094628E-01
5.64728384145E-01 5.85386043301E-01 6.06326550324E-01 6.27497382186E-01
6.48838435188E-01 6.70281429048E-01 6.91749299394E-01 7.13155584880E-01
7.34403816584E-01 7.55386919006E-01 7.75986633854E-01 7.96072979905E-01
8.15503764522E-01 8.34124164983E-01 8.51766400525E-01 8.68249519004E-01
8.83379325208E-01 8.96948481199E-01 9.08736812432E-01 9.18511856792E-01
9.26029697009E-01 9.31036119968E-01 9.33268149098E-01 9.32455998069E-01
9.28325495226E-01 9.20601028163E-01 9.09009056348E-01 8.93282236203E-01
8.73164197133E-01 8.48414998169E-01 8.18817282492E-01 7.84183130595E-01
7.44361591604E-01 6.99246845709E-01 6.48786918139E-01 5.92992826450E-01
5.31947997550E-01 4.65817739259E-01 3.94858493452E-01 3.19426535204E-01
2.39985716316E-01 1.57113784840E-01 7.15067481208E-02 -1.60193097605E-02
-1.04529588516E-01 -1.92975765023E-01 -2.80205667560E-01 -3.64978032952E-01
-4.45982853257E-01 -5.21867663355E-01 -5.91269896549E-01 -6.52855135529E-01
-7.05360708794E-01 -7.47643632914E-01 -7.78731393386E-01 -7.97873517592E-01
-8.04591362813E-01 -7.98723073891E-01 -7.80460323840E-01 -7.50373304445E-01
-7.09420541131E-01 -6.58940496649E-01 -6.00622578030E-01 -5.36455977864E-01
-4.68655610838E-01 -3.99565125419E-01 -3.31537747927E-01 -2.66797644008E-01
-2.07290909260E-01 -1.54554476910E-01 -1.09733454474E-01 -7.32873553379E-02
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4D 2 10.00 Wavefunction
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