Generated using ld1 code (trou) Author: P. Giannozzi Generation date: 1998 ? Info: K 4s0.25 4p0.05 Rc=3.47 3.69 nlcc rec 0.5 MT BLYP, l=0 local 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 4S 0 0 0.25 0.00000000000 0.00000000000 0.00000000000 4P 0 1 0.05 0.00000000000 0.00000000000 0.00000000000 0 Version Number K Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 1.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 177 Number of points in mesh 2 1 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 0.25 4P 1 0.05 9.63980994144E-04 1.02615242677E-03 1.09233357230E-03 1.16278303500E-03 1.23777609768E-03 1.31760579737E-03 1.40258407033E-03 1.49304297104E-03 1.58933596960E-03 1.69183933299E-03 1.80095359535E-03 1.91710512302E-03 2.04074778062E-03 2.17236470452E-03 2.31247019071E-03 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-9.56531626952E-02 -6.53287384598E-02 -2.72685300590E-02 1.64620434511E-02 6.15475216249E-02 1.00955256080E-01 1.25277152798E-01 1.25049105607E-01 9.63705640233E-02 4.91453824181E-02 9.99759054947E-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 1 Number of nonzero Dij 1 1 6.96688684545E+01 4S 0 0.25 Wavefunction 6.37112460000E-05 6.78202680000E-05 7.21943000000E-05 7.68504320000E-05 8.18068620000E-05 8.70829540000E-05 9.26993260000E-05 9.86779240000E-05 1.05042110000E-04 1.11816750000E-04 1.19028330000E-04 1.26705010000E-04 1.34876790000E-04 1.43575620000E-04 1.52835470000E-04 1.62692540000E-04 1.73185350000E-04 1.84354880000E-04 1.96244800000E-04 2.08901570000E-04 2.22374640000E-04 2.36716660000E-04 2.51983680000E-04 2.68235360000E-04 2.85535210000E-04 3.03950840000E-04 3.23554210000E-04 3.44421940000E-04 3.66635580000E-04 3.90281940000E-04 4.15453440000E-04 4.42248470000E-04 4.70771740000E-04 5.01134750000E-04 5.33456170000E-04 5.67862360000E-04 6.04487800000E-04 6.43475690000E-04 6.84978440000E-04 7.29158330000E-04 7.76188100000E-04 8.26251670000E-04 8.79544840000E-04 9.36276040000E-04 9.96667210000E-04 1.06095460000E-03 1.12938990000E-03 1.20224070000E-03 1.27979250000E-03 1.36234870000E-03 1.45023280000E-03 1.54378910000E-03 1.64338430000E-03 1.74940880000E-03 1.86227870000E-03 1.98243680000E-03 2.11035500000E-03 2.24653610000E-03 2.39151550000E-03 2.54586390000E-03 2.71018940000E-03 2.88514000000E-03 3.07140670000E-03 3.26972590000E-03 3.48088320000E-03 3.70571630000E-03 3.94511910000E-03 4.20004540000E-03 4.47151390000E-03 4.76061190000E-03 5.06850180000E-03 5.39642560000E-03 5.74571200000E-03 6.11778270000E-03 6.51416040000E-03 6.93647690000E-03 7.38648240000E-03 7.86605620000E-03 8.37721800000E-03 8.92214110000E-03 9.50316720000E-03 1.01228230000E-02 1.07838400000E-02 1.14891740000E-02 1.22420330000E-02 1.30459050000E-02 1.39045880000E-02 1.48222350000E-02 1.58033930000E-02 1.68530580000E-02 1.79767390000E-02 1.91805260000E-02 2.04711810000E-02 2.18562380000E-02 2.33441240000E-02 2.49443050000E-02 2.66674630000E-02 2.85256980000E-02 3.05327860000E-02 3.27044750000E-02 3.50588580000E-02 3.76168120000E-02 4.04025360000E-02 4.34442030000E-02 4.67747550000E-02 5.04328670000E-02 5.44641130000E-02 5.89223850000E-02 6.38715980000E-02 6.93877380000E-02 7.55612850000E-02 8.25000430000E-02 9.03323580000E-02 9.92106510000E-02 1.09315030000E-01 1.20856550000E-01 1.34079320000E-01 1.49259970000E-01 1.66702470000E-01 1.86724620000E-01 2.09631840000E-01 2.35672300000E-01 2.64967660000E-01 2.97416540000E-01 3.32577950000E-01 3.69560380000E-01 4.06949140000E-01 4.42826410000E-01 4.74994450000E-01 5.01380520000E-01 5.20436050000E-01 5.31367000000E-01 5.33993580000E-01 5.28482740000E-01 5.15273230000E-01 4.95053990000E-01 4.68677600000E-01 4.37121910000E-01 4.01472180000E-01 3.62901620000E-01 3.22635980000E-01 2.81904300000E-01 2.41879380000E-01 2.03618840000E-01 1.68012150000E-01 1.35741560000E-01 1.07260890000E-01 8.27931330000E-02 6.23449060000E-02 4.57354240000E-02 3.26363750000E-02 2.26183000000E-02 1.51982700000E-02 9.88379880000E-03 6.20890310000E-03 3.75988970000E-03 2.18988140000E-03 1.22388860000E-03 6.53922280000E-04 3.32751370000E-04 1.60947150000E-04 7.38574470000E-05 3.20552650000E-05 1.31100640000E-05 5.03273880000E-06 1.80581160000E-06 6.02921350000E-07 1.86417070000E-07 5.31072980000E-08 1.38633670000E-08 3.29877710000E-09 7.07810420000E-10 1.32660700000E-10 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 4P 1 0.05 Wavefunction 5.11888280000E-08 5.80045410000E-08 6.57277560000E-08 7.44793050000E-08 8.43961700000E-08 9.56334580000E-08 1.08366980000E-07 1.22795970000E-07 1.39146160000E-07 1.57673360000E-07 1.78667450000E-07 2.02456880000E-07 2.29413850000E-07 2.59960130000E-07 2.94573610000E-07 3.33795840000E-07 3.78240490000E-07 4.28602890000E-07 4.85671000000E-07 5.50337670000E-07 6.23614650000E-07 7.06648380000E-07 8.00737950000E-07 9.07355450000E-07 1.02816890000E-06 1.16506860000E-06 1.32019630000E-06 1.49597900000E-06 1.69516690000E-06 1.92087630000E-06 2.17663860000E-06 2.46645520000E-06 2.79486030000E-06 3.16699180000E-06 3.58867170000E-06 4.06649730000E-06 4.60794410000E-06 5.22148280000E-06 5.91671220000E-06 6.70450880000E-06 7.59719740000E-06 8.60874330000E-06 9.75497160000E-06 1.10538140000E-05 1.25255890000E-05 1.41933200000E-05 1.60830970000E-05 1.82244810000E-05 2.06509700000E-05 2.34005190000E-05 2.65161360000E-05 3.00465540000E-05 3.40469930000E-05 3.85800190000E-05 4.37165270000E-05 4.95368460000E-05 5.61319930000E-05 6.36050940000E-05 7.20729980000E-05 8.16680940000E-05 9.25403800000E-05 1.04859800000E-04 1.18818910000E-04 1.34635830000E-04 1.52557710000E-04 1.72864510000E-04 1.95873410000E-04 2.21943680000E-04 2.51482310000E-04 2.84950300000E-04 3.22869790000E-04 3.65832140000E-04 4.14507080000E-04 4.69653010000E-04 5.32128710000E-04 6.02906460000E-04 6.83086980000E-04 7.73916220000E-04 8.76804300000E-04 9.93346930000E-04 1.12534940000E-03 1.27485400000E-03 1.44416980000E-03 1.63590800000E-03 1.85301940000E-03 2.09883810000E-03 2.37712940000E-03 2.69214410000E-03 3.04867800000E-03 3.45213940000E-03 3.90862230000E-03 4.42498890000E-03 5.00895960000E-03 5.66921110000E-03 6.41548450000E-03 7.25870140000E-03 8.21108850000E-03 9.28631060000E-03 1.04996100000E-02 1.18679490000E-02 1.34101570000E-02 1.51470750000E-02 1.71016870000E-02 1.92992480000E-02 2.17673740000E-02 2.45361170000E-02 2.76379790000E-02 3.11078760000E-02 3.49830380000E-02 3.93028230000E-02 4.41084650000E-02 4.94427570000E-02 5.53497150000E-02 6.18742980000E-02 6.90623270000E-02 7.69607990000E-02 8.56189040000E-02 9.50901480000E-02 1.05436070000E-01 1.16732050000E-01 1.29075640000E-01 1.42597270000E-01 1.57472400000E-01 1.73932110000E-01 1.92266830000E-01 2.12814330000E-01 2.35906090000E-01 2.61741680000E-01 2.90199640000E-01 3.20589930000E-01 3.51432100000E-01 3.80580630000E-01 4.05935610000E-01 4.26336090000E-01 4.41454760000E-01 4.51002230000E-01 4.54759120000E-01 4.52636300000E-01 4.44662240000E-01 4.31022440000E-01 4.12081600000E-01 3.88389490000E-01 3.60669770000E-01 3.29791730000E-01 2.96727870000E-01 2.62503120000E-01 2.28141020000E-01 1.94611050000E-01 1.62779160000E-01 1.33364510000E-01 1.06906960000E-01 8.37489640000E-02 6.40340730000E-02 4.77215270000E-02 3.46145470000E-02 2.43984160000E-02 1.66817570000E-02 1.10437300000E-02 7.05398000000E-03 4.33416560000E-03 2.56001700000E-03 1.45216400000E-03 7.89270520000E-04 4.09889940000E-04 2.02791310000E-04 9.52775810000E-05 4.23655660000E-05 1.77635750000E-05 6.99606410000E-06 2.57716120000E-06 8.84144740000E-07 2.80678370000E-07 8.16821220000E-08 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 1.01478084773E-09 1.14989735612E-09 1.30300445413E-09 1.47649750200E-09 1.67309102371E-09 1.89586067663E-09 2.14829184738E-09 2.43433392518E-09 2.75846218640E-09 3.12574763819E-09 3.54193743175E-09 4.01354193921E-09 4.54793975171E-09 5.15349304356E-09 5.83967456121E-09 6.61722121390E-09 7.49829851695E-09 8.49668962998E-09 9.62801717558E-09 1.09099816307E-08 1.23626395735E-08 1.40087192480E-08 1.58739758056E-08 1.79875932533E-08 2.03826418940E-08 2.30965961534E-08 2.61719188481E-08 2.96567300860E-08 3.36055558100E-08 3.80801826608E-08 4.31506270897E-08 4.88962314744E-08 5.54068983579E-08 6.27845109062E-08 7.11445152560E-08 8.06177417962E-08 9.13524367447E-08 1.03516604099E-07 1.17300616190E-07 1.32920215074E-07 1.50619877516E-07 1.70676661068E-07 1.93404539366E-07 2.19159315110E-07 2.48344226391E-07 2.81416238332E-07 3.18893319856E-07 3.61362281770E-07 4.09488533892E-07 4.64025874312E-07 5.25828948822E-07 5.95866336090E-07 6.75235949258E-07 7.65182208273E-07 8.67116045855E-07 9.82636611454E-07 1.11355709654E-06 1.26193339255E-06 1.43009632254E-06 1.62068923321E-06 1.83670983206E-06 2.08155798378E-06 2.35909067587E-06 2.67368320562E-06 3.03030065575E-06 3.43457743096E-06 3.89290949793E-06 4.41255829037E-06 5.00177130709E-06 5.66991624928E-06 6.42763986922E-06 7.28704397182E-06 8.26189240270E-06 9.36784498859E-06 1.06227294774E-05 1.20468527560E-05 1.36633609525E-05 1.54986573512E-05 1.75828846439E-05 1.99504873582E-05 2.26408672714E-05 2.56991490084E-05 2.91770826070E-05 3.31340895498E-05 3.76385270381E-05 4.27691653858E-05 4.86169290717E-05 5.52870445916E-05 6.29015294555E-05 7.16022543097E-05 8.15546526827E-05 9.29521707474E-05 1.06021796697E-04 1.21030782603E-04 1.38294953400E-04 1.58189025284E-04 1.81159494432E-04 2.07740639825E-04 2.38574845738E-04 2.74438081930E-04 3.16272496604E-04 3.65227830314E-04 4.22714613720E-04 4.90472742245E-04 5.70660354870E-04 6.65969570332E-04 7.79777795379E-04 9.16346860984E-04 1.08108590515E-03 1.28090014098E-03 1.52465478195E-03 1.82379358474E-03 2.19316327299E-03 2.65210975561E-03 3.22592419651E-03 3.94772464861E-03 4.86084584902E-03 6.02174147343E-03 7.50326661888E-03 9.39783950340E-03 1.18194031275E-02 1.49020573174E-02 1.87918430496E-02 2.36267685108E-02 2.95003499025E-02 3.64082155691E-02 4.41844848016E-02 5.24492427008E-02 6.06157234355E-02 6.79845016197E-02 7.38886465804E-02 7.78298029688E-02 7.95264718436E-02 7.89116247013E-02 7.61207406450E-02 7.14397638270E-02 6.52549660466E-02 5.80128720544E-02 5.01812032126E-02 4.22134136388E-02 3.45140561506E-02 2.74098283867E-02 2.11305427669E-02 1.58032872596E-02 1.14593920786E-02 8.05183717830E-03 5.47864088123E-03 3.60734875709E-03 2.29657457255E-03 1.41223687849E-03 8.37738148107E-04 4.78591322276E-04 2.62764977997E-04 1.38289576640E-04 6.95459626271E-05 3.32983278045E-05 1.51129459669E-05 6.47267444195E-06 2.59483527909E-06 9.66930440970E-07 3.34160348288E-07 1.06802744764E-07 3.14042826906E-08 8.44345659018E-09 2.06254788553E-09 4.54706110944E-10 8.98329376636E-11 1.57859176700E-11 2.44795074084E-12 3.32136040775E-13 3.90883165461E-14 3.93914261819E-15 3.33602852436E-16 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00