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|
<PP_INFO>
Generated using Fritz-Haber code
Author: Feliciano Giustino Generation date: 2005-09-18
Info: automatically converted from FHI format
1 The Pseudo was generated with a Scalar-Relativistic Calculation
0.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu (eV)
2s 0 0 2.00 1.4981530 0.00000000000 -13.6446577
2p 0 1 2.00 1.4981530 0.00000000000 -5.4206290
3d 0 2 0.00 1.4981530 0.00000000000 -5.4206290
</PP_INFO>
<PP_HEADER>
0 Version Number
C Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000 Z valence
-5.34834 Total energy (Ha)
0.0000000 0.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
461 Number of points in mesh
3 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2s 0 2.00
2p 1 2.00
3d 2 0.00
</PP_HEADER>
<PP_MESH>
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1 0 Beta L
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<PP_BETA>
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-2.42341939844E-01 -2.54006121699E-01 -2.66204210306E-01 -2.78957449753E-01
-2.92287534234E-01 -3.06216561218E-01 -3.20766974494E-01 -3.35961495743E-01
-3.51823043167E-01 -3.68374635520E-01 -3.85639279754E-01 -4.03639840279E-01
-4.22398887669E-01 -4.41938524459E-01 -4.62280185437E-01 -4.83444409670E-01
-5.05450581261E-01 -5.28316635637E-01 -5.52058727976E-01 -5.76690860194E-01
-6.02224462748E-01 -6.28667927419E-01 -6.56026087139E-01 -6.84299638954E-01
-7.13484506301E-01 -7.43571136966E-01 -7.74543733454E-01 -8.06379413017E-01
-8.39047295319E-01 -8.72507516693E-01 -9.06710171260E-01 -9.41594180805E-01
-9.77086097372E-01 -1.01309884507E+00 -1.04953041064E+00 -1.08626249601E+00
-1.12315915042E+00 -1.16006540450E+00 -1.19680593483E+00 -1.23318379370E+00
-1.26897924604E+00 -1.30394876374E+00 -1.33782423580E+00 -1.37031246174E+00
-1.40109500510E+00 -1.42982849241E+00 -1.45614545178E+00 -1.47965579196E+00
-1.49994902851E+00 -1.51659736573E+00 -1.52915974212E+00 -1.53718694111E+00
-1.54022785655E+00 -1.53783698346E+00 -1.52958317676E+00 -1.51505968363E+00
-1.49389540783E+00 -1.46576730635E+00 -1.43041375090E+00 -1.38764860888E+00
-1.33737571435E+00 -1.27960331056E+00 -1.21445795761E+00 -1.14219731664E+00
-1.06322115277E+00 -9.78079850162E-01 -8.87479712337E-01 -7.92284336638E-01
-6.93511409121E-01 -5.92324369703E-01 -4.90018546132E-01 -3.88001544553E-01
-2.87767903203E-01 -1.90868246650E-01 -9.88733981409E-02 -1.33340895031E-02
6.42629767725E-02 1.32541934608E-01 1.90286732198E-01 2.36491758383E-01
2.70413824553E-01 2.91625399436E-01 3.00068987713E-01 2.96112102219E-01
2.80601078575E-01 2.54909618705E-01 2.20973988442E-01 1.81300848969E-01
1.38925580462E-01 9.72888418814E-02 5.99877075552E-02 3.03462096999E-02
1.07396629252E-02 1.59773561962E-03 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
</PP_BETA>
<PP_DIJ>
2 Number of nonzero Dij
1 1 1.29688449256E+00
2 2 -3.74568289496E+00
</PP_DIJ>
</PP_NONLOCAL>
<PP_PSWFC>
2s 0 2.00 Wavefunction
7.72899582089E-04 7.91990201767E-04 8.11552359750E-04 8.31597703036E-04
8.52138166795E-04 8.73185980986E-04 8.94753677069E-04 9.16854096228E-04
9.39500396797E-04 9.62706062126E-04 9.86484908611E-04 1.01085109392E-03
1.03581912542E-03 1.06140386882E-03 1.08762055702E-03 1.11448479918E-03
1.14201259001E-03 1.17022031932E-03 1.19912478173E-03 1.22874318673E-03
1.25909316886E-03 1.29019279828E-03 1.32206059149E-03 1.35471552235E-03
1.38817703340E-03 1.42246504743E-03 1.45759997934E-03 1.49360274830E-03
1.53049479021E-03 1.56829807046E-03 1.60703509699E-03 1.64672893376E-03
1.68740321439E-03 1.72908215632E-03 1.77179057517E-03 1.81555389957E-03
1.86039818626E-03 1.90635013562E-03 1.95343710759E-03 2.00168713795E-03
2.05112895501E-03 2.10179199674E-03 2.15370642827E-03 2.20690315991E-03
2.26141386549E-03 2.31727100129E-03 2.37450782533E-03 2.43315841720E-03
2.49325769836E-03 2.55484145292E-03 2.61794634898E-03 2.68260996047E-03
2.74887078951E-03 2.81676828938E-03 2.88634288800E-03 2.95763601202E-03
3.03069011152E-03 3.10554868527E-03 3.18225630667E-03 3.26085865030E-03
3.34140251914E-03 3.42393587245E-03 3.50850785437E-03 3.59516882317E-03
3.68397038132E-03 3.77496540618E-03 3.86820808157E-03 3.96375393002E-03
4.06165984590E-03 4.16198412934E-03 4.26478652095E-03 4.37012823749E-03
4.47807200830E-03 4.58868211278E-03 4.70202441868E-03 4.81816642137E-03
4.93717728415E-03 5.05912787944E-03 5.18409083112E-03 5.31214055779E-03
5.44335331723E-03 5.57780725189E-03 5.71558243551E-03 5.85676092090E-03
6.00142678899E-03 6.14966619892E-03 6.30156743958E-03 6.45722098228E-03
6.61671953482E-03 6.78015809682E-03 6.94763401654E-03 7.11924704901E-03
7.29509941565E-03 7.47529586541E-03 7.65994373736E-03 7.84915302491E-03
8.04303644158E-03 8.24170948848E-03 8.44529052336E-03 8.65390083154E-03
8.86766469848E-03 9.08670948421E-03 9.31116569969E-03 9.54116708494E-03
9.77685068931E-03 1.00183569536E-02 1.02658297943E-02 1.05194166901E-02
1.07792687701E-02 1.10455409051E-02 1.13183918002E-02 1.15979840902E-02
1.18844844381E-02 1.21780636342E-02 1.24788967003E-02 1.27871629938E-02
1.31030463169E-02 1.34267350268E-02 1.37584221496E-02 1.40983054968E-02
1.44465877851E-02 1.48034767586E-02 1.51691853147E-02 1.55439316333E-02
1.59279393086E-02 1.63214374852E-02 1.67246609970E-02 1.71378505104E-02
1.75612526702E-02 1.79951202501E-02 1.84397123071E-02 1.88952943393E-02
1.93621384487E-02 1.98405235074E-02 2.03307353287E-02 2.08330668428E-02
2.13478182765E-02 2.18752973383E-02 2.24158194085E-02 2.29697077336E-02
2.35372936268E-02 2.41189166733E-02 2.47149249412E-02 2.53256751989E-02
2.59515331370E-02 2.65928735977E-02 2.72500808093E-02 2.79235486283E-02
2.86136807873E-02 2.93208911504E-02 3.00456039752E-02 3.07882541830E-02
3.15492876358E-02 3.23291614219E-02 3.31283441492E-02 3.39473162472E-02
3.47865702778E-02 3.56466112553E-02 3.65279569755E-02 3.74311383548E-02
3.83566997795E-02 3.93051994656E-02 4.02772098295E-02 4.12733178701E-02
4.22941255626E-02 4.33402502648E-02 4.44123251361E-02 4.55109995696E-02
4.66369396386E-02 4.77908285569E-02 4.89733671547E-02 5.01852743698E-02
5.14272877557E-02 5.27001640061E-02 5.40046794984E-02 5.53416308545E-02
5.67118355227E-02 5.81161323788E-02 5.95553823496E-02 6.10304690583E-02
6.25422994938E-02 6.40918047050E-02 6.56799405200E-02 6.73076882940E-02
6.89760556848E-02 7.06860774589E-02 7.24388163292E-02 7.42353638259E-02
7.60768412026E-02 7.79644003795E-02 7.98992249252E-02 8.18825310798E-02
8.39155688213E-02 8.59996229774E-02 8.81360143858E-02 9.03261011050E-02
9.25712796789E-02 9.48729864583E-02 9.72326989815E-02 9.96519374191E-02
1.02132266084E-01 1.04675295015E-01 1.07282681629E-01 1.09956132458E-01
1.12697404965E-01 1.15508309449E-01 1.18390711039E-01 1.21346531791E-01
1.24377752882E-01 1.27486416910E-01 1.30674630313E-01 1.33944565899E-01
1.37298465507E-01 1.40738642788E-01 1.44267486131E-01 1.47887461718E-01
1.51601116735E-01 1.55411082719E-01 1.59320079071E-01 1.63330916720E-01
1.67446501938E-01 1.71669840330E-01 1.76004040967E-01 1.80452320681E-01
1.85018008507E-01 1.89704550266E-01 1.94515513273E-01 1.99454591152E-01
2.04525608736E-01 2.09732527020E-01 2.15079448125E-01 2.20570620226E-01
2.26210442376E-01 2.32003469152E-01 2.37954415036E-01 2.44068158395E-01
2.50349744946E-01 2.56804390524E-01 2.63437482948E-01 2.70254582767E-01
2.77261422581E-01 2.84463904609E-01 2.91868096116E-01 2.99480222227E-01
3.07306655580E-01 3.15353902194E-01 3.23628582820E-01 3.32137408898E-01
3.40887152175E-01 3.49884606825E-01 3.59136542809E-01 3.68649649003E-01
3.78430464459E-01 3.88485295936E-01 3.98820119675E-01 4.09440465138E-01
4.20351278249E-01 4.31556761506E-01 4.43060188133E-01 4.54863687383E-01
4.66967998058E-01 4.79372187383E-01 4.92073332632E-01 5.05066163317E-01
5.18342662447E-01 5.31891626388E-01 5.45698184275E-01 5.59743279823E-01
5.74003120915E-01 5.88448605424E-01 6.03044735676E-01 6.17750038549E-01
6.32516013656E-01 6.47286638155E-01 6.61997963339E-01 6.76577845003E-01
6.90945856090E-01 7.05013435675E-01 7.18684331974E-01 7.31855397590E-01
7.44417791276E-01 7.56258630502E-01 7.67263121572E-01 7.77317167472E-01
7.86310417221E-01 7.94139674002E-01 8.00712523993E-01 8.05950986144E-01
8.09794919941E-01 8.12204870391E-01 8.13163986423E-01 8.12678632977E-01
8.10777343645E-01 8.07507849822E-01 8.02932101002E-01 7.97119497366E-01
7.90139046893E-01 7.82051918367E-01 7.72907007955E-01 7.62743088331E-01
7.51597470841E-01 7.39511837107E-01 7.26530665320E-01 7.12701159589E-01
6.98073192523E-01 6.82699017246E-01 6.66633011987E-01 6.49931409622E-01
6.32652019137E-01 6.14853940950E-01 5.96597277813E-01 5.77942843066E-01
5.58951867598E-01 5.39685707480E-01 5.20205553727E-01 5.00572145629E-01
4.80845489157E-01 4.61084581878E-01 4.41347145777E-01 4.21689369357E-01
4.02165660366E-01 3.82828410453E-01 3.63727773086E-01 3.44911455973E-01
3.26424529263E-01 3.08309250726E-01 2.90604909090E-01 2.73347686629E-01
2.56570542068E-01 2.40303114704E-01 2.24571650616E-01 2.09398951624E-01
1.94804347544E-01 1.80803692100E-01 1.67409382626E-01 1.54630403517E-01
1.42472393105E-01 1.30937733412E-01 1.20025661976E-01 1.09732404671E-01
1.00051328198E-01 9.09731106553E-02 8.24859283874E-02 7.45756570645E-02
6.72260847760E-02 6.04191347494E-02 5.41350951846E-02 4.83528536067E-02
4.30501330959E-02 3.82037277536E-02 3.37897348085E-02 2.97837808554E-02
2.61612398520E-02 2.28974406742E-02 1.99678622373E-02 1.73483144369E-02
1.50151034312E-02 1.29451800781E-02 1.11162706474E-02 9.50698923857E-03
8.09693165058E-03 6.86675075571E-03 5.79821372222E-03 4.87424170473E-03
4.07893286857E-03 3.39756983254E-03 2.81661279798E-03 2.32367977902E-03
1.90751545710E-03 1.55795025254E-03 1.26585123637E-03 1.02306650029E-03
8.22364562462E-04 6.57370316402E-04 5.22498933337E-04 4.12889009527E-04
3.24336114629E-04 2.53227749815E-04 1.96480570459E-04 1.51480572361E-04
1.16026787213E-04 8.82788861163E-05 6.67089528880E-05 5.00575640999E-05
3.72942023701E-05 2.75819344997E-05 2.02462072650E-05 1.47475509764E-05
1.06579337517E-05 7.64047681327E-06 5.43222165531E-06 3.82963204482E-06
2.67651576755E-06 1.85406100402E-06 1.27269844094E-06 8.65520994008E-07
5.83016792644E-07 3.88896487177E-07 2.56821821423E-07 1.67867822757E-07
1.08575163341E-07 6.94717099441E-08 4.39626580651E-08 2.75067511799E-08
1.70118628395E-08 1.03967180555E-08 6.27687941501E-09 3.74250460742E-09
2.20300951260E-09 1.27987254122E-09 7.33618978554E-10 4.14745093908E-10
2.31178954791E-10 1.27003919257E-10 6.87430907448E-11 3.66455276739E-11
1.92320441252E-11 9.93271239421E-12 5.04627119196E-12 2.52063092046E-12
1.23728212615E-12 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
2p 1 2.00 Wavefunction
2.59094167894E-06 2.72051490549E-06 2.85656810076E-06 2.99942532857E-06
3.14942686937E-06 3.30692996421E-06 3.47230976981E-06 3.64596019721E-06
3.82829485778E-06 4.01974804731E-06 4.22077578037E-06 4.43185687645E-06
4.65349410038E-06 4.88621535979E-06 5.13057496248E-06 5.38715493660E-06
5.65656641690E-06 5.93945110030E-06 6.23648277419E-06 6.54836892124E-06
6.87585240438E-06 7.21971323608E-06 7.58077043609E-06 7.95988398204E-06
8.35795685766E-06 8.77593720334E-06 9.21482057425E-06 9.67565231138E-06
1.01595300311E-05 1.06676062394E-05 1.12010910762E-05 1.17612551981E-05
1.23494328038E-05 1.29670248120E-05 1.36155021975E-05 1.42964094943E-05
1.50113684738E-05 1.57620820074E-05 1.65503381211E-05 1.73780142539E-05
1.82470817288E-05 1.91596104467E-05 2.01177738161E-05 2.11238539284E-05
2.21802469919E-05 2.32894690382E-05 2.44541619131E-05 2.56770995673E-05
2.69611946615E-05 2.83095055019E-05 2.97252433220E-05 3.12117799289E-05
3.27726557309E-05 3.44115881675E-05 3.61324805598E-05 3.79394314039E-05
3.98367441281E-05 4.18289373385E-05 4.39207555760E-05 4.61171806112E-05
4.84234433037E-05 5.08450360539E-05 5.33877258767E-05 5.60575681296E-05
5.88609209251E-05 6.18044602642E-05 6.48951959258E-05 6.81404881499E-05
7.15480651536E-05 7.51260415229E-05 7.88829375227E-05 8.28276993711E-05
8.69697205264E-05 9.13188640373E-05 9.58854860090E-05 1.00680460241E-04
1.05715204093E-04 1.11001705649E-04 1.16552552226E-04 1.22380960318E-04
1.28500807023E-04 1.34926663049E-04 1.41673827357E-04 1.48758363543E-04
1.56197138022E-04 1.64007860130E-04 1.72209124218E-04 1.80820453844E-04
1.89862348176E-04 1.99356330701E-04 2.09325000366E-04 2.19792085265E-04
2.30782499002E-04 2.42322399864E-04 2.54439252939E-04 2.67161895328E-04
2.80520604604E-04 2.94547170676E-04 3.09274971236E-04 3.24739050954E-04
3.40976204612E-04 3.58025064375E-04 3.75926191399E-04 3.94722171994E-04
4.14457718557E-04 4.35179775528E-04 4.56937630601E-04 4.79783031452E-04
5.03770308265E-04 5.28956502325E-04 5.55401500996E-04 5.83168179378E-04
6.12322548981E-04 6.42933913762E-04 6.75075033878E-04 7.08822297537E-04
7.44255901343E-04 7.81460039546E-04 8.20523102629E-04 8.61537885703E-04
9.04601807156E-04 9.49817138082E-04 9.97291243002E-04 1.04713683242E-03
1.09947222776E-03 1.15442163939E-03 1.21211545816E-03 1.27269056133E-03
1.33629063340E-03 1.40306650267E-03 1.47317649419E-03 1.54678679998E-03
1.62407186718E-03 1.70521480521E-03 1.79040781261E-03 1.87985262459E-03
1.97376098226E-03 2.07235512457E-03 2.17586830394E-03 2.28454532672E-03
2.39864311964E-03 2.51843132343E-03 2.64419291484E-03 2.77622485834E-03
2.91483878889E-03 3.06036172710E-03 3.21313682826E-03 3.37352416684E-03
3.54190155778E-03 3.71866541644E-03 3.90423165872E-03 4.09903664312E-03
4.30353815655E-03 4.51821644568E-03 4.74357529579E-03 4.98014315901E-03
5.22847433406E-03 5.48915019937E-03 5.76278050196E-03 6.05000470396E-03
6.35149338927E-03 6.66794973234E-03 7.00011103154E-03 7.34875030941E-03
7.71467798208E-03 8.09874360030E-03 8.50183766438E-03 8.92489351545E-03
9.36888930545E-03 9.83485004800E-03 1.03238497527E-02 1.08370136446E-02
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