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quantum-espresso/XSpectra/examples/pseudo/Si_PBE_USPP.UPF

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<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 17Jun2008
Si
0 The Pseudo was generated with a Non-Relativistic Calculation
2 2.0000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
3S 1 0 2.00 2.20000000000 2.40000000000 -1.08667413444
3S 1 0 0.00 1.40000000000 1.60000000000 -0.13600000000
3P 2 1 1.00 2.20000000000 2.40000000000 -0.55733275652
3P 2 1 0.00 2.20000000000 2.40000000000 -0.07100000000
3D 3 2 1.00 2.00000000000 2.00000000000 -0.04680250195
</PP_INFO>
<PP_HEADER>
0 Version Number
Si Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBX PBC PBE Exchange-Correlation functional
4.00000000000 Z valence
-6.98889112463 Total energy
18.372 249.156 Suggested cutoff for wfc and rho
2 Max angular momentum component
1141 Number of points in mesh
5 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
3S 0 2.00
4S 0 0.00
3P 1 1.00
4P 1 0.00
3D 2 1.00
</PP_HEADER>
<PP_MESH>
<PP_R>
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3S
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1.40 1.60
3S
</PP_BETA>
<PP_BETA>
3 1 Beta L
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3P
</PP_BETA>
<PP_BETA>
4 1 Beta L
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-1.05085493468E+01 -1.08531514572E+01 -1.11860748180E+01 -1.14963682287E+01
-1.17719454239E+01 -1.19996561786E+01 -1.21653996674E+01 -1.22542876807E+01
-1.22508654086E+01 -1.21393979765E+01 -1.19042304844E+01 -1.15302286807E+01
-1.10033058944E+01 -1.03110393512E+01 -9.44337533186E+00 -8.39341699239E+00
-7.15828121318E+00 -5.74000039790E+00 -4.14643146517E+00 -2.39211650233E+00
-4.99016589214E-01 1.50298858482E+00 3.57597902690E+00 5.67443965635E+00
7.74651707765E+00 9.73640164000E+00 1.15882328612E+01 1.32520301934E+01
1.46922788160E+01 1.58999565893E+01 1.69089810848E+01 1.77879086675E+01
1.85391628086E+01 1.91409176920E+01 1.95695196543E+01 1.97994317961E+01
1.98031913776E+01 1.95513830234E+01 1.90126310769E+01 1.81536143997E+01
1.69391085118E+01 1.53320484639E+01 1.32937187256E+01 1.07830821103E+01
7.76489331253E+00 4.13293616305E+00 4.58360053075E-01 -4.54436613550E-02
4.50546739791E-03 -4.46690019161E-04 4.42867573903E-05 -4.39062906889E-06
4.35235630063E-07 -4.30625022596E-08 4.22316726848E-09 -2.07630488277E-10
-6.29387599596E-11
2.20 2.40
3P
</PP_BETA>
<PP_DIJ>
6 Number of nonzero Dij
1 1 4.80044539008E-01
1 2 7.66543755615E-01
2 2 1.07394726927E+00
3 3 1.81939585915E-01
3 4 1.56650515445E-01
4 4 1.37270917351E-01
</PP_DIJ>
<PP_QIJ>
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
1 1 0 i j (l(j))
-3.28603032071E-01 Q_int
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-8.19047263996E-09 -8.39781544085E-09 -8.61040714967E-09 -8.82838064315E-09
-9.05187216184E-09 -9.28102139518E-09 -9.51597156892E-09 -9.75686953454E-09
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3S 0 2.00 Wavefunction
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3P 1 1.00 Wavefunction
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5.09453036380E-17 3.04864242130E-17 1.81248068282E-17 1.07045678326E-17
6.27997022587E-18 3.65933450889E-18 2.11770588914E-18 1.21705623164E-18
6.94542938445E-19 3.93543299647E-19 2.21386910403E-19 1.23633990884E-19
6.85346834990E-20 3.77076136369E-20 2.05898333217E-20 1.11568161197E-20
5.99859273244E-21 3.19990881927E-21 1.69340909240E-21 8.88952632637E-22
4.62853600458E-22 2.39007898725E-22 1.22388093375E-22 6.21410447151E-23
3.12812413229E-23 1.56101994577E-23 7.72154804855E-24 3.78550274748E-24
1.83915028138E-24 8.85392675204E-25 4.22308336905E-25 1.99548169669E-25
9.33982864864E-26 4.32963407778E-26 1.98761381944E-26 9.03499873399E-27
4.06617001083E-27 1.81154745465E-27 7.98850208186E-28 3.48639396237E-28
1.50565805089E-28 6.43365281488E-29 2.71964456156E-29 1.13718488729E-29
4.70278170545E-30 1.92319369803E-30 7.77632851339E-31 3.10847705538E-31
1.22822965748E-31 4.79630624509E-32 1.85082521931E-32 7.05651143164E-33
2.65775515459E-33 9.88720368061E-34 3.63243673917E-34 1.31771148385E-34
0.00000000000E+00
4P 1 0.00 Wavefunction
1.69225775409E-09 1.73509746874E-09 1.77902167586E-09 1.82405782952E-09
1.87023407878E-09 1.91757928530E-09 1.96612304137E-09 2.01589568844E-09
2.06692833602E-09 2.11925288118E-09 2.17290202848E-09 2.22790931038E-09
2.28430910822E-09 2.34213667373E-09 2.40142815101E-09 2.46222059918E-09
2.52455201551E-09 2.58846135915E-09 2.65398857555E-09 2.72117462135E-09
2.79006149003E-09 2.86069223813E-09 2.93311101218E-09 3.00736307628E-09
3.08349484040E-09 3.16155388939E-09 3.24158901271E-09 3.32365023492E-09
3.40778884698E-09 3.49405743827E-09 3.58250992950E-09 3.67320160636E-09
3.76618915412E-09 3.86153069305E-09 3.95928581473E-09 4.05951561932E-09
4.16228275373E-09 4.26765145078E-09 4.37568756937E-09 4.48645863561E-09
4.60003388504E-09 4.71648430592E-09 4.83588268357E-09 4.95830364590E-09
5.08382371003E-09 5.21252133010E-09 5.34447694634E-09 5.47977303534E-09
5.61849416159E-09 5.76072703034E-09 5.90656054179E-09 6.05608584667E-09
6.20939640319E-09 6.36658803549E-09 6.52775899347E-09 6.69301001427E-09
6.86244438520E-09 7.03616800830E-09 7.21428946651E-09 7.39692009161E-09
7.58417403370E-09 7.77616833266E-09 7.97302299120E-09 8.17486104995E-09
8.38180866431E-09 8.59399518334E-09 8.81155323056E-09 9.03461878689E-09
9.26333127562E-09 9.49783364957E-09 9.73827248040E-09 9.98479805029E-09
1.02375644458E-08 1.04967296542E-08 1.07624556623E-08 1.10349085576E-08
1.13142586320E-08 1.16006804885E-08 1.18943531502E-08 1.21954601722E-08
1.25041897562E-08 1.28207348683E-08 1.31452933597E-08 1.34780680901E-08
1.38192670546E-08 1.41691035137E-08 1.45277961269E-08 1.48955690886E-08
1.52726522691E-08 1.56592813577E-08 1.60556980102E-08 1.64621500000E-08
1.68788913732E-08 1.73061826071E-08 1.77442907732E-08 1.81934897039E-08
1.86540601635E-08 1.91262900225E-08 1.96104744366E-08 2.01069160340E-08
2.06159251075E-08 2.11378198068E-08 2.16729263377E-08 2.22215791710E-08
2.27841212701E-08 2.33609043315E-08 2.39522887024E-08 2.45586438285E-08
2.51803487882E-08 2.58177922317E-08 2.64713725656E-08 2.71414982641E-08
2.78285881500E-08 2.85330716134E-08 2.92553891405E-08 2.99959923837E-08
3.07553441100E-08 3.15339189134E-08 3.23322034210E-08 3.31506965754E-08
3.39899099684E-08 3.48503681467E-08 3.57326089254E-08 3.66371837311E-08
3.75646579502E-08 3.85156112821E-08 3.94906381032E-08 4.04903478367E-08
4.15153653336E-08 4.25663312625E-08 4.36439025104E-08 4.47487525935E-08
4.58815720781E-08 4.70430690125E-08 4.82339693691E-08 4.94550174984E-08
5.07069765944E-08 5.19906291711E-08 5.33067775521E-08 5.46562443718E-08
5.60398730897E-08 5.74585285177E-08 5.89130973602E-08 6.04044887687E-08
6.19336349101E-08 6.35014915490E-08 6.51090386453E-08 6.67572809667E-08
6.84472487167E-08 7.01799981783E-08 7.19566123747E-08 7.37782017456E-08
7.56459048418E-08 7.75608890365E-08 7.95243512550E-08 8.15375187229E-08
8.36016497332E-08 8.57180344325E-08 8.78879956278E-08 9.01128896130E-08
9.23941070159E-08 9.47330736682E-08 9.71312514990E-08 9.95901394497E-08
1.02111274397E-07 1.04696232106E-07 1.07346628253E-07 1.10064119526E-07
1.12850404492E-07 1.15707224407E-07 1.18636363943E-07 1.21639655540E-07
1.24718978116E-07 1.27876255873E-07 1.31113463078E-07 1.34432621186E-07
1.37835802918E-07 1.41325136457E-07 1.44902803138E-07 1.48571039038E-07
1.52332136504E-07 1.56188446408E-07 1.60142379781E-07 1.64196410558E-07
1.68353065131E-07 1.72614943276E-07 1.76984707445E-07 1.81465083613E-07
1.86058889762E-07 1.90768992491E-07 1.95598335479E-07 2.00549939785E-07
2.05626890831E-07 2.10832364890E-07 2.16169616515E-07 2.21641981756E-07
2.27252880569E-07 2.33005819900E-07 2.38904395609E-07 2.44952294542E-07
2.51153296817E-07 2.57511278256E-07 2.64030212809E-07 2.70714175031E-07
2.77567342619E-07 2.84593999030E-07 2.91798536157E-07 2.99185457076E-07
3.06759378857E-07 3.14525035454E-07 3.22487280659E-07 3.30651091140E-07
3.39021569550E-07 3.47603947717E-07 3.56403589911E-07 3.65425996201E-07
3.74676805892E-07 3.84161801046E-07 3.93886910101E-07 4.03858211573E-07
4.14081937856E-07 4.24564479120E-07 4.35312387301E-07 4.46332380198E-07
4.57631345674E-07 4.69216345957E-07 4.81094622056E-07 4.93273598290E-07
5.05760886921E-07 5.18564292922E-07 5.31691818844E-07 5.45151669828E-07
5.58952258727E-07 5.73102211367E-07 5.87610371936E-07 6.02485808517E-07
6.17737818750E-07 6.33375935646E-07 6.49409933547E-07 6.65849834230E-07
6.82705913178E-07 6.99988705996E-07 7.17709015002E-07 7.35877915971E-07
7.54506765066E-07 7.73607205931E-07 7.93191176969E-07 8.13270918806E-07
8.33858981937E-07 8.54968234578E-07 8.76611870701E-07 8.98803418284E-07
9.21556747767E-07 9.44886080722E-07 9.68805998736E-07 9.93331452533E-07
1.01847777131E-06 1.04426067233E-06 1.07069627073E-06 1.09780108960E-06
1.12559207031E-06 1.15408658312E-06 1.18330243798E-06 1.21325789573E-06
1.24397167946E-06 1.27546298623E-06 1.30775149910E-06 1.34085739936E-06
1.37480137921E-06 1.40960465467E-06 1.44528897882E-06 1.48187665544E-06
1.51939055289E-06 1.55785411845E-06 1.59729139298E-06 1.63772702588E-06
1.67918629058E-06 1.72169510027E-06 1.76528002414E-06 1.80996830395E-06
1.85578787107E-06 1.90276736397E-06 1.95093614604E-06 2.00032432402E-06
2.05096276678E-06 2.10288312462E-06 2.15611784904E-06 2.21070021304E-06
2.26666433190E-06 2.32404518454E-06 2.38287863535E-06 2.44320145612E-06
2.50505135381E-06 2.56846696411E-06 2.63348806554E-06 2.70015479619E-06
2.76850878070E-06 2.83859326539E-06 2.91045190906E-06 2.98412964461E-06
3.05967251772E-06 3.13712774262E-06 3.21654372830E-06 3.29797010891E-06
3.38145777479E-06 3.46705890420E-06 3.55482699589E-06 3.64481690246E-06
3.73708486462E-06 3.83168854627E-06 3.92868707049E-06 4.02814105650E-06
4.13011265751E-06 4.23466559958E-06 4.34186522145E-06 4.45177851544E-06
4.56447416930E-06 4.68002260917E-06 4.79849604364E-06 4.91996850887E-06
5.04451591484E-06 5.17221609281E-06 5.30314884393E-06 5.43739598912E-06
5.57504142015E-06 5.71617115209E-06 5.86087337702E-06 6.00923851916E-06
6.16135929134E-06 6.31733075294E-06 6.47725036928E-06 6.64121807257E-06
6.80933632428E-06 6.98171017926E-06 7.15844735135E-06 7.33965828070E-06
7.52545620281E-06 7.71595721932E-06 7.91128037057E-06 8.11154771001E-06
8.31688438051E-06 8.52741869258E-06 8.74328220459E-06 8.96460980501E-06
9.19153979678E-06 9.42421398369E-06 9.66277775914E-06 9.90738019697E-06
1.01581741447E-05 1.04153163190E-05 1.06789674039E-05 1.09492921511E-05
1.12264594827E-05 1.15106425975E-05 1.18020190787E-05 1.21007710050E-05
1.24070850648E-05 1.27211526725E-05 1.30431700883E-05 1.33733385412E-05
1.37118643541E-05 1.40589590736E-05 1.44148396018E-05 1.47797283317E-05
1.51538532867E-05 1.55374482628E-05 1.59307529750E-05 1.63340132067E-05
1.67474809638E-05 1.71714146319E-05 1.76060791379E-05 1.80517461155E-05
1.85086940751E-05 1.89772085776E-05 1.94575824133E-05 1.99501157841E-05
2.04551164920E-05 2.09729001306E-05 2.15037902830E-05 2.20481187234E-05
2.26062256247E-05 2.31784597709E-05 2.37651787751E-05 2.43667493030E-05
2.49835473017E-05 2.56159582346E-05 2.62643773224E-05 2.69292097898E-05
2.76108711188E-05 2.83097873079E-05 2.90263951386E-05 2.97611424477E-05
3.05144884076E-05 3.12869038127E-05 3.20788713734E-05 3.28908860178E-05
3.37234552007E-05 3.45770992205E-05 3.54523515440E-05 3.63497591397E-05
3.72698828193E-05 3.82132975880E-05 3.91805930032E-05 4.01723735431E-05
4.11892589837E-05 4.22318847861E-05 4.33009024928E-05 4.43969801352E-05
4.55208026498E-05 4.66730723065E-05 4.78545091465E-05 4.90658514322E-05
5.03078561076E-05 5.15812992711E-05 5.28869766596E-05 5.42257041454E-05
5.55983182454E-05 5.70056766427E-05 5.84486587223E-05 5.99281661195E-05
6.14451232826E-05 6.30004780494E-05 6.45952022389E-05 6.62302922570E-05
6.79067697185E-05 6.96256820837E-05 7.13881033119E-05 7.31951345311E-05
7.50479047244E-05 7.69475714340E-05 7.88953214824E-05 8.08923717125E-05
8.29399697461E-05 8.50393947610E-05 8.71919582886E-05 8.93990050309E-05
9.16619136990E-05 9.39820978715E-05 9.63610068761E-05 9.88001266926E-05
1.01300980879E-04 1.03865131522E-04 1.06494180209E-04 1.09189769028E-04
1.11953581592E-04 1.14787344086E-04 1.17692826347E-04 1.20671842964E-04
1.23726254412E-04 1.26857968210E-04 1.30068940113E-04 1.33361175326E-04
1.36736729760E-04 1.40197711308E-04 1.43746281161E-04 1.47384655155E-04
1.51115105148E-04 1.54939960439E-04 1.58861609216E-04 1.62882500040E-04
1.67005143404E-04 1.71232113123E-04 1.75566048131E-04 1.80009660086E-04
1.84565641625E-04 1.89237206753E-04 1.94027256071E-04 1.98938417528E-04
2.03973878284E-04 2.09136753963E-04 2.14430274725E-04 2.19857743521E-04
2.25422548810E-04 2.31128164276E-04 2.36978151438E-04 2.42976161825E-04
2.49125939218E-04 2.55431322002E-04 2.61896245535E-04 2.68524744603E-04
2.75320955922E-04 2.82289120710E-04 2.89433587319E-04 2.96758813938E-04
3.04269371358E-04 3.11969945813E-04 3.19865341886E-04 3.27960485491E-04
3.36260426931E-04 3.44770344028E-04 3.53495545337E-04 3.62441473438E-04
3.71613708309E-04 3.81017970785E-04 3.90660126103E-04 4.00546187540E-04
4.10682320132E-04 4.21074844497E-04 4.31730240746E-04 4.42655152497E-04
4.53856390984E-04 4.65340939274E-04 4.77115956585E-04 4.89188782716E-04
5.01566942581E-04 5.14258150865E-04 5.27270316788E-04 5.40611548991E-04
5.54290160548E-04 5.68314674093E-04 5.82693827086E-04 5.97436577198E-04
6.12552107843E-04 6.28049833836E-04 6.43939407201E-04 6.60230723113E-04
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8.26692157492E-04 8.47603187013E-04 8.69042710578E-04 8.91024062673E-04
9.13560913096E-04 9.36667275328E-04 9.60357515116E-04 9.84646359265E-04
1.00954890464E-03 1.03508062742E-03 1.06125739249E-03 1.08809546323E-03
1.11561151134E-03 1.14382262706E-03 1.17274632959E-03 1.20240057774E-03
1.23280378087E-03 1.26397481010E-03 1.29593300975E-03 1.32869820915E-03
1.36229073460E-03 1.39673142176E-03 1.43204162827E-03 1.46824324666E-03
1.50535871761E-03 1.54341104354E-03 1.58242380247E-03 1.62242116230E-03
1.66342789534E-03 1.70546939326E-03 1.74857168238E-03 1.79276143933E-03
1.83806600705E-03 1.88451341125E-03 1.93213237715E-03 1.98095234677E-03
2.03100349649E-03 2.08231675512E-03 2.13492382235E-03 2.18885718766E-03
2.24415014971E-03 2.30083683609E-03 2.35895222369E-03 2.41853215936E-03
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2.73971832103E-03 2.80888979226E-03 2.87980294978E-03 2.95250140908E-03
3.02702986589E-03 3.10343412237E-03 3.18176111381E-03 3.26205893607E-03
3.34437687359E-03 3.42876542807E-03 3.51527634774E-03 3.60396265745E-03
3.69487868925E-03 3.78808011388E-03 3.88362397280E-03 3.98156871106E-03
4.08197421092E-03 4.18490182613E-03 4.29041441714E-03 4.39857638701E-03
4.50945371818E-03 4.62311401006E-03 4.73962651750E-03 4.85906219018E-03
4.98149371282E-03 5.10699554645E-03 5.23564397053E-03 5.36751712623E-03
5.50269506062E-03 5.64125977214E-03 5.78329525709E-03 5.92888755760E-03
6.07812481095E-03 6.23109730052E-03 6.38789750887E-03 6.54862017330E-03
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8.18845174117E-03 8.39413884974E-03 8.60495155157E-03 8.82101522288E-03
9.04245820535E-03 9.26941186712E-03 9.50201066582E-03 9.74039221300E-03
9.98469733996E-03 1.02350701649E-02 1.04916581612E-02 1.07546122268E-02
1.10240867547E-02 1.13002397047E-02 1.15832326758E-02 1.18732309800E-02
1.21704037170E-02 1.24749238496E-02 1.27869682802E-02 1.31067179284E-02
1.34343578095E-02 1.37700771130E-02 1.41140692834E-02 1.44665321003E-02
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1.00053623021E-01 1.02313058581E-01 1.04616455449E-01 1.06964307543E-01
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4P 1
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