Generated using ld1 code (trou) Author: P. Giannozzi Generation date: 2001 Info: Phosphorus BLYP 3s1.5 3p2.5 3d0, l=1 local, Martins-Troullier 0 The Pseudo was generated with a Non-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 0 0 1.50 1.48000000000 0.00000000000 0.00000000000 3P 0 1 2.50 1.64000000000 0.00000000000 0.00000000000 3D 0 2 0.00 2.70000000000 0.00000000000 0.00000000000 0 Version Number P Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 5.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 297 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 1.50 3P 1 2.50 3D 2 0.00 2.23641751935E-05 2.35108109752E-05 2.47162360306E-05 2.59834645502E-05 2.73156652653E-05 2.87161693717E-05 3.01884788591E-05 3.17362752682E-05 3.33634288960E-05 3.50740084744E-05 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-2.18949878750E-01 -2.47787196405E-01 -2.79386103863E-01 -3.13668328200E-01 -3.50414056644E-01 -3.89217038032E-01 -4.29433208562E-01 -4.70127370542E-01 -5.10022113113E-01 -5.47458861187E-01 -5.80384968912E-01 -6.06387186353E-01 -6.22792943126E-01 -6.26871780536E-01 -6.16157562667E-01 -5.88908082387E-01 -5.44680583436E-01 -4.84951327415E-01 -4.13607426617E-01 -3.36998908331E-01 -2.63034680350E-01 -1.98513047893E-01 -1.43415000524E-01 -8.76734121863E-02 -3.25629472573E-02 1.55178405290E-02 5.05409609030E-02 6.80113672746E-02 6.63943727701E-02 4.87383879326E-02 2.38312902539E-02 4.74501710975E-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 2 Number of nonzero Dij 1 1 4.07944771887E+00 2 2 -9.51877563830E+00 3S 0 1.50 Wavefunction 6.84333010000E-06 7.19419520000E-06 7.56304940000E-06 7.95081530000E-06 8.35846230000E-06 8.78700980000E-06 9.23752940000E-06 9.71114770000E-06 1.02090490000E-05 1.07324780000E-05 1.12827440000E-05 1.18612230000E-05 1.24693600000E-05 1.31086780000E-05 1.37807750000E-05 1.44873300000E-05 1.52301110000E-05 1.60109760000E-05 1.68318760000E-05 1.76948650000E-05 1.86021000000E-05 1.95558500000E-05 2.05585000000E-05 2.16125570000E-05 2.27206560000E-05 2.38855690000E-05 2.51102090000E-05 2.63976370000E-05 2.77510720000E-05 2.91739000000E-05 3.06696780000E-05 3.22421460000E-05 3.38952360000E-05 3.56330820000E-05 3.74600300000E-05 3.93806460000E-05 4.13997350000E-05 4.35223450000E-05 4.57537840000E-05 4.80996310000E-05 5.05657510000E-05 5.31583130000E-05 5.58837980000E-05 5.87490220000E-05 6.17611490000E-05 6.49277110000E-05 6.82566260000E-05 7.17562190000E-05 7.54352390000E-05 7.93028870000E-05 8.33688340000E-05 8.76432460000E-05 9.21368120000E-05 9.68607680000E-05 1.01826930000E-04 1.07047710000E-04 1.12536160000E-04 1.18306020000E-04 1.24371700000E-04 1.30748370000E-04 1.37451990000E-04 1.44499300000E-04 1.51907940000E-04 1.59696440000E-04 1.67884250000E-04 1.76491870000E-04 1.85540800000E-04 1.95053690000E-04 2.05054320000E-04 2.15567690000E-04 2.26620090000E-04 2.38239160000E-04 2.50453960000E-04 2.63295030000E-04 2.76794480000E-04 2.90986060000E-04 3.05905260000E-04 3.21589390000E-04 3.38077670000E-04 3.55411320000E-04 3.73633700000E-04 3.92790370000E-04 4.12929240000E-04 4.34100650000E-04 4.56357560000E-04 4.79755620000E-04 5.04353340000E-04 5.30212240000E-04 5.57396970000E-04 5.85975530000E-04 6.16019360000E-04 6.47603620000E-04 6.80807280000E-04 7.15713370000E-04 7.52409200000E-04 7.90986530000E-04 8.31541850000E-04 8.74176560000E-04 9.18997320000E-04 9.66116210000E-04 1.01565110000E-03 1.06772580000E-03 1.12247070000E-03 1.18002260000E-03 1.24052550000E-03 1.30413080000E-03 1.37099760000E-03 1.44129310000E-03 1.51519320000E-03 1.59288280000E-03 1.67455620000E-03 1.76041790000E-03 1.85068270000E-03 1.94557650000E-03 2.04533680000E-03 2.15021320000E-03 2.26046830000E-03 2.37637820000E-03 2.49823310000E-03 2.62633810000E-03 2.76101400000E-03 2.90259830000E-03 3.05144560000E-03 3.20792910000E-03 3.37244080000E-03 3.54539340000E-03 3.72722050000E-03 3.91837840000E-03 4.11934670000E-03 4.33063000000E-03 4.55275900000E-03 4.78629170000E-03 5.03181540000E-03 5.28994770000E-03 5.56133820000E-03 5.84667060000E-03 6.14666410000E-03 6.46207560000E-03 6.79370150000E-03 7.14238010000E-03 7.50899370000E-03 7.89447150000E-03 8.29979130000E-03 8.72598320000E-03 9.17413210000E-03 9.64538080000E-03 1.01409340000E-02 1.06620600000E-02 1.12100970000E-02 1.17864560000E-02 1.23926270000E-02 1.30301780000E-02 1.37007680000E-02 1.44061480000E-02 1.51481680000E-02 1.59287830000E-02 1.67500610000E-02 1.76141910000E-02 1.85234900000E-02 1.94804150000E-02 2.04875710000E-02 2.15477230000E-02 2.26638070000E-02 2.38389490000E-02 2.50764740000E-02 2.63799270000E-02 2.77530920000E-02 2.92000100000E-02 3.07250100000E-02 3.23327280000E-02 3.40281440000E-02 3.58166140000E-02 3.77039070000E-02 3.96962560000E-02 4.18004000000E-02 4.40236490000E-02 4.63739480000E-02 4.88599530000E-02 5.14911140000E-02 5.42777820000E-02 5.72313190000E-02 6.03642320000E-02 6.36903280000E-02 6.72248890000E-02 7.09848780000E-02 7.49891750000E-02 7.92588560000E-02 8.38175070000E-02 8.86915980000E-02 9.39109060000E-02 9.95090140000E-02 1.05523880000E-01 1.11998500000E-01 1.18981630000E-01 1.26528710000E-01 1.34702750000E-01 1.43575470000E-01 1.53228460000E-01 1.63754460000E-01 1.75258670000E-01 1.87860060000E-01 2.01692470000E-01 2.16905470000E-01 2.33664480000E-01 2.52149940000E-01 2.72554740000E-01 2.95079250000E-01 3.19922750000E-01 3.47269990000E-01 3.77271360000E-01 4.10015150000E-01 4.45490960000E-01 4.83544420000E-01 5.23826020000E-01 5.65740380000E-01 6.08407600000E-01 6.50653430000E-01 6.91047660000E-01 7.28006220000E-01 7.59956800000E-01 7.85539450000E-01 8.03779260000E-01 8.14149310000E-01 8.16483250000E-01 8.10846340000E-01 7.97495310000E-01 7.76866280000E-01 7.49557150000E-01 7.16305140000E-01 6.77960450000E-01 6.35457160000E-01 5.89782280000E-01 5.41944060000E-01 4.92940330000E-01 4.43728680000E-01 3.95199110000E-01 3.48150460000E-01 3.03271470000E-01 2.61127310000E-01 2.22152070000E-01 1.86647330000E-01 1.54786710000E-01 1.26625520000E-01 1.02114520000E-01 8.11162710000E-02 6.34222320000E-02 4.87692510000E-02 3.68546900000E-02 2.73507040000E-02 1.99187970000E-02 1.42248560000E-02 9.95312540000E-03 6.81704200000E-03 4.56585140000E-03 2.98726050000E-03 1.90704060000E-03 1.18649380000E-03 7.18528540000E-04 4.22979220000E-04 2.41702270000E-04 1.33869770000E-04 7.17531010000E-05 3.71540240000E-05 1.85506800000E-05 8.91436790000E-06 4.11516370000E-06 1.82121650000E-06 7.70987530000E-07 3.11474870000E-07 1.19786940000E-07 4.37387960000E-08 1.51214550000E-08 4.93535760000E-09 1.51606920000E-09 4.36868450000E-10 1.17727190000E-10 2.94666140000E-11 6.73783800000E-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 3P 1 2.50 Wavefunction 3.11707730000E-10 3.44490310000E-10 3.80720680000E-10 4.20761420000E-10 4.65013280000E-10 5.13919160000E-10 5.67968510000E-10 6.27702280000E-10 6.93718300000E-10 7.66677290000E-10 8.47309450000E-10 9.36421760000E-10 1.03490610000E-09 1.14374810000E-09 1.26403720000E-09 1.39697710000E-09 1.54389850000E-09 1.70627170000E-09 1.88572190000E-09 2.08404500000E-09 2.30322590000E-09 2.54545830000E-09 2.81316640000E-09 3.10902970000E-09 3.43600920000E-09 3.79737750000E-09 4.19675120000E-09 4.63812730000E-09 5.12592340000E-09 5.66502150000E-09 6.26081700000E-09 6.91927290000E-09 7.64697920000E-09 8.45121900000E-09 9.34004150000E-09 1.03223420000E-08 1.14079520000E-08 1.26077370000E-08 1.39337040000E-08 1.53991250000E-08 1.70186650000E-08 1.88085340000E-08 2.07866440000E-08 2.29727950000E-08 2.53888650000E-08 2.80590350000E-08 3.10100290000E-08 3.42713830000E-08 3.78757350000E-08 4.18591610000E-08 4.62615270000E-08 5.11268950000E-08 5.65039570000E-08 6.24465300000E-08 6.90140880000E-08 7.62723630000E-08 8.42939970000E-08 9.31592740000E-08 1.02956920000E-07 1.13784990000E-07 1.25751860000E-07 1.38977300000E-07 1.53593670000E-07 1.69747260000E-07 1.87599730000E-07 2.07329770000E-07 2.29134830000E-07 2.53233140000E-07 2.79865900000E-07 3.09299650000E-07 3.41828980000E-07 3.77779440000E-07 4.17510840000E-07 4.61420830000E-07 5.09948870000E-07 5.63580650000E-07 6.22852930000E-07 6.88358930000E-07 7.60754240000E-07 8.40763430000E-07 9.29187260000E-07 1.02691070000E-06 1.13491180000E-06 1.25427140000E-06 1.38618420000E-06 1.53197040000E-06 1.69308900000E-06 1.87115260000E-06 2.06794330000E-06 2.28543050000E-06 2.52579110000E-06 2.79143050000E-06 3.08500750000E-06 3.40946010000E-06 3.76803550000E-06 4.16432250000E-06 4.60228730000E-06 5.08631300000E-06 5.62124390000E-06 6.21243370000E-06 6.86579910000E-06 7.58787910000E-06 8.38590050000E-06 9.26784980000E-06 1.02425540000E-05 1.13197670000E-05 1.25102710000E-05 1.38259800000E-05 1.52800610000E-05 1.68870670000E-05 1.86630820000E-05 2.06258770000E-05 2.27950980000E-05 2.51924540000E-05 2.78419350000E-05 3.07700580000E-05 3.40061250000E-05 3.75825230000E-05 4.15350400000E-05 4.59032310000E-05 5.07308100000E-05 5.60660860000E-05 6.19624490000E-05 6.84789030000E-05 7.56806560000E-05 8.36397710000E-05 9.24358900000E-05 1.02157030000E-04 1.12900450000E-04 1.24773650000E-04 1.37895430000E-04 1.52397060000E-04 1.68423620000E-04 1.86135460000E-04 2.05709750000E-04 2.27342300000E-04 2.51249490000E-04 2.77670450000E-04 3.06869420000E-04 3.39138410000E-04 3.74800110000E-04 4.14211100000E-04 4.57765410000E-04 5.05898450000E-04 5.59091360000E-04 6.17875750000E-04 6.82839060000E-04 7.54630350000E-04 8.33966800000E-04 9.21640790000E-04 1.01852780000E-03 1.12559490000E-03 1.24391090000E-03 1.37465610000E-03 1.51913460000E-03 1.67878700000E-03 1.85520430000E-03 2.05014420000E-03 2.26554770000E-03 2.50355840000E-03 2.76654350000E-03 3.05711710000E-03 3.37816500000E-03 3.73287340000E-03 4.12475940000E-03 4.55770460000E-03 5.03599290000E-03 5.56435100000E-03 6.14799350000E-03 6.79267200000E-03 7.50472920000E-03 8.29115800000E-03 9.15966590000E-03 1.01187460000E-02 1.11777540000E-02 1.23469930000E-02 1.36378010000E-02 1.50626560000E-02 1.66352790000E-02 1.83707500000E-02 2.02856360000E-02 2.23981210000E-02 2.47281520000E-02 2.72975900000E-02 3.01303750000E-02 3.32526880000E-02 3.66931360000E-02 4.04829310000E-02 4.46560770000E-02 4.92495570000E-02 5.43035190000E-02 5.98614540000E-02 6.59703530000E-02 7.26808540000E-02 8.00473400000E-02 8.81280050000E-02 9.69848460000E-02 1.06683580000E-01 1.17293440000E-01 1.28886850000E-01 1.41538890000E-01 1.55326600000E-01 1.70327900000E-01 1.86620290000E-01 2.04279010000E-01 2.23374750000E-01 2.43970690000E-01 2.66118790000E-01 2.89855090000E-01 3.15194040000E-01 3.42121380000E-01 3.70585650000E-01 4.00488050000E-01 4.31670570000E-01 4.63902520000E-01 4.96866060000E-01 5.30141650000E-01 5.63195640000E-01 5.95373480000E-01 6.25903980000E-01 6.53921880000E-01 6.78516760000E-01 6.98814320000E-01 7.14085010000E-01 7.23850280000E-01 7.27906230000E-01 7.26222410000E-01 7.18883750000E-01 7.06083630000E-01 6.88117540000E-01 6.65374480000E-01 6.38326100000E-01 6.07513870000E-01 5.73534420000E-01 5.37023480000E-01 4.98638800000E-01 4.59042580000E-01 4.18884110000E-01 3.78783450000E-01 3.39316900000E-01 3.01005030000E-01 2.64304080000E-01 2.29600830000E-01 1.97210960000E-01 1.67379700000E-01 1.40283230000E-01 1.16028770000E-01 9.46522880000E-02 7.61157100000E-02 6.03080080000E-02 4.70539740000E-02 3.61300040000E-02 2.72824820000E-02 2.02445580000E-02 1.47496960000E-02 1.05421700000E-02 7.38500020000E-03 5.06552030000E-03 3.39864880000E-03 2.22806000000E-03 1.42556040000E-03 8.89105260000E-04 5.39803690000E-04 3.18555000000E-04 1.82468830000E-04 1.01308840000E-04 5.44355690000E-05 2.82587400000E-05 1.41473180000E-05 6.81741480000E-06 3.15584800000E-06 1.40036220000E-06 5.94316400000E-07 2.40667670000E-07 9.27583750000E-08 3.39369140000E-08 1.17536180000E-08 3.84185240000E-09 1.18174730000E-09 3.40206460000E-10 9.07313220000E-11 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 3D 2 0.00 Wavefunction 4.30742570000E-15 5.00451470000E-15 5.81441650000E-15 6.75538820000E-15 7.84864130000E-15 9.11882030000E-15 1.05945580000E-14 1.23091200000E-14 1.43011570000E-14 1.66155740000E-14 1.93045430000E-14 2.24286790000E-14 2.60584070000E-14 3.02755490000E-14 3.51751700000E-14 4.08677170000E-14 4.74815130000E-14 5.51656480000E-14 6.40933390000E-14 7.44658360000E-14 8.65169580000E-14 1.00518360000E-13 1.16785680000E-13 1.35685600000E-13 1.57644170000E-13 1.83156400000E-13 2.12797380000E-13 2.47235280000E-13 2.87246410000E-13 3.33732720000E-13 3.87742100000E-13 4.50492050000E-13 5.23397090000E-13 6.08100660000E-13 7.06512170000E-13 8.20850030000E-13 9.53691680000E-13 1.10803160000E-12 1.28734910000E-12 1.49568630000E-12 1.73773950000E-12 2.01896530000E-12 2.34570300000E-12 2.72531810000E-12 3.16636780000E-12 3.67879460000E-12 4.27414950000E-12 4.96585320000E-12 5.76949830000E-12 6.70320070000E-12 7.78800800000E-12 9.04837440000E-12 1.05127110000E-11 1.22140280000E-11 1.41906760000E-11 1.64872130000E-11 1.91554080000E-11 2.22554090000E-11 2.58570960000E-11 3.00416590000E-11 3.49034280000E-11 4.05519970000E-11 4.71146980000E-11 5.47394690000E-11 6.35981890000E-11 7.38905520000E-11 8.58485720000E-11 9.97418090000E-11 1.15883450000E-10 1.34637350000E-10 1.56426280000E-10 1.81741400000E-10 2.11153380000E-10 2.45325220000E-10 2.85027230000E-10 3.31154370000E-10 3.84746470000E-10 4.47011600000E-10 5.19353350000E-10 6.03402460000E-10 7.01053590000E-10 8.14507990000E-10 9.46323190000E-10 1.09947060000E-09 1.27740240000E-09 1.48412970000E-09 1.72431240000E-09 2.00336490000E-09 2.32757750000E-09 2.70425870000E-09 3.14189970000E-09 3.65036580000E-09 4.24111890000E-09 4.92747570000E-09 5.72490820000E-09 6.65139200000E-09 7.72781200000E-09 8.97843270000E-09 1.04314460000E-08 1.21196040000E-08 1.40809630000E-08 1.63597340000E-08 1.90072860000E-08 2.20832990000E-08 2.56571100000E-08 2.98092800000E-08 3.46334060000E-08 4.02382300000E-08 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