Generated using Vanderbilt code, version 7 3 2 Author: P. Giannozzi Generation date: 27 3 2002 Fe PBE with s and p semicore states in valence - rinner = 1.0 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -6.90965348500 3P 3 1 6.00 10.00000000000 1.70000000000 -4.41312888300 3D 3 2 6.00 10.00000000000 1.70000000000 -0.55162183000 4S 4 0 2.00 10.00000000000 1.70000000000 -0.38894610800 4P 4 1 0.00 10.00000000000 1.70000000000 -0.09741798000 0 Version Number Fe Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 16.00000000000 Z valence -248.59119665900 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 601 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 6.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 2.41345808087E-06 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4.65415941799E-05 5.04620815825E-05 5.47262768541E-05 5.93659643914E-05 6.44160953313E-05 6.99150877048E-05 7.59051791068E-05 8.24328867843E-05 8.95493851620E-05 9.73111131567E-05 1.05780237332E-04 1.15025370459E-04 1.25122196170E-04 1.36154318287E-04 1.48214081462E-04 1.61403587254E-04 1.75835756883E-04 1.91635533026E-04 2.08941287666E-04 2.27906280225E-04 2.48700370094E-04 2.71511919099E-04 2.96549909157E-04 3.24046270708E-04 3.54258530964E-04 3.87472853379E-04 4.24007174208E-04 4.64215048598E-04 5.08489715041E-04 5.57268691510E-04 6.11038989160E-04 6.70342839736E-04 7.35784162191E-04 8.08035797680E-04 8.87847526708E-04 9.76055094274E-04 1.07359026987E-03 1.18149208587E-03 1.30091933103E-03 1.43316461866E-03 1.57966989562E-03 1.74204392063E-03 1.92208158223E-03 2.12178559542E-03 2.34339030926E-03 2.58938873180E-03 2.86256190323E-03 3.16601211645E-03 3.50319933644E-03 3.87798173751E-03 4.29466069523E-03 4.75803016314E-03 5.27343160704E-03 5.84681433435E-03 6.48480189261E-03 7.19476527147E-03 7.98490271965E-03 8.86432776796E-03 9.84316476814E-03 1.09326531297E-02 1.21452608929E-02 1.34948069041E-02 1.49965936859E-02 1.66675491069E-02 1.85263787955E-02 2.05937281107E-02 2.28923530469E-02 2.54473005741E-02 2.82860960454E-02 3.14389369545E-02 3.49388902541E-02 3.88220912336E-02 4.31279394970E-02 4.78992873486E-02 5.31826160665E-02 5.90281902471E-02 6.54901845686E-02 7.26267690570E-02 8.05001424907E-02 8.91764977285E-02 9.87258997570E-02 1.09222058291E-01 1.20741967314E-01 1.33365386323E-01 1.47174129198E-01 1.62251127310E-01 1.78679224683E-01 1.96539663119E-01 2.15910210126E-01 2.36862878246E-01 2.59461185539E-01 2.83756904122E-01 3.09786246798E-01 3.37565446855E-01 3.67085695008E-01 3.98307410114E-01 4.31153844531E-01 4.65504048182E-01 5.01185260460E-01 5.37964841919E-01 5.75541929769E-01 6.13539072402E-01 6.51494201675E-01 6.88853413537E-01 7.24965160455E-01 7.59076612962E-01 7.90333109125E-01 8.17781783071E-01 8.40380630748E-01 8.57014416880E-01 8.66518924492E-01 8.67715074270E-01 8.59454330292E-01 8.40676530356E-01 8.10480733156E-01 7.68208802989E-01 7.13540135331E-01 6.46594085229E-01 5.68034181932E-01 4.79165058281E-01 3.82009165673E-01 2.79345922620E-01 1.74691235647E-01 7.21909246148E-02 -2.36015388300E-02 -1.08092847775E-01 -1.77188244349E-01 -2.28012298858E-01 -2.59798189642E-01 -2.74888252982E-01 -2.79722117109E-01 -2.85594500425E-01 -3.08841663629E-01 -3.69970982508E-01 -4.91107298769E-01 -6.91051410926E-01 -9.77348966756E-01 -1.33527551987E+00 -1.71495335654E+00 -2.02062402327E+00 -2.11150078044E+00 -1.83417652772E+00 -1.11929477586E+00 -2.53288463711E-01 1.65573678892E-02 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 9 Number of nonzero Dij 1 1 -1.15724408956E+00 1 2 -1.71966749665E+00 2 2 8.79907324281E+00 3 3 1.40026614498E+01 3 4 -2.21362690396E+01 4 4 3.27454873061E+01 5 5 7.53691348111E+01 5 6 -7.40575633812E+01 6 6 7.26181326237E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) 4.86221889188E-01 Q_int 0.00000000000E+00 -6.26106677912E-12 -2.56822781843E-11 -5.92633934203E-11 -1.08063658441E-10 -1.73205064186E-10 -2.55875777147E-10 -3.57333751227E-10 -4.78910530323E-10 -6.22015251557E-10 -7.88138859584E-10 -9.78858542942E-10 -1.19584240399E-09 -1.44085437454E-09 -1.71575939000E-09 -2.02252883534E-09 -2.36324627710E-09 -2.74011349620E-09 -3.15545683718E-09 -3.61173389024E-09 -4.11154052343E-09 -4.65761828295E-09 -5.25286218080E-09 -5.90032888981E-09 -6.60324536695E-09 -7.36501792743E-09 -8.18924179260E-09 -9.07971113630E-09 -1.00404296555E-08 -1.10756216921E-08 -1.21897439348E-08 -1.33874977307E-08 -1.46738420379E-08 -1.60540070530E-08 -1.75335085476E-08 -1.91181629509E-08 -2.08141032165E-08 -2.26277955146E-08 -2.45660567908E-08 -2.66360732385E-08 -2.88454197293E-08 -3.12020802536E-08 -3.37144694207E-08 -3.63914550757E-08 -3.92423820891E-08 -4.22770973797E-08 -4.55059762355E-08 -4.89399499979E-08 -5.25905351810E-08 -5.64698640985E-08 -6.05907170776E-08 -6.49665563394E-08 -6.96115616343E-08 -7.45406677202E-08 -7.97696037806E-08 -8.53149348805E-08 -9.11941055670E-08 -9.74254857231E-08 -1.04028418793E-07 -1.11023272496E-07 -1.18431492168E-07 -1.26275656849E-07 -1.34579538273E-07 -1.43368162905E-07 -1.52667877176E-07 -1.62506416090E-07 -1.72912975369E-07 -1.83918287320E-07 -1.95554700616E-07 -2.07856264200E-07 -2.20858815500E-07 -2.34600073211E-07 -2.49119734846E-07 -2.64459579323E-07 -2.80663574842E-07 -2.97777992311E-07 -3.15851524625E-07 -3.34935412092E-07 -3.55083574307E-07 -3.76352748836E-07 -3.98802637024E-07 -4.22496057327E-07 -4.47499106522E-07 -4.73881329232E-07 -5.01715896164E-07 -5.31079791525E-07 -5.62054010082E-07 -5.94723764359E-07 -6.29178702497E-07 -6.65513137316E-07 -7.03826287161E-07 -7.44222529135E-07 -7.86811665350E-07 -8.31709202871E-07 -8.79036648047E-07 -9.28921815978E-07 -9.81499155883E-07 -1.03691009319E-06 -1.09530338920E-06 -1.15683551925E-06 -1.22167107027E-06 -1.28998315879E-06 -1.36195387041E-06 -1.43777472183E-06 -1.51764714663E-06 -1.60178300593E-06 -1.69040512536E-06 -1.78374785952E-06 -1.88205768543E-06 -1.98559382645E-06 -2.09462890820E-06 -2.20944964814E-06 -2.33035758051E-06 -2.45766981849E-06 -2.59171985540E-06 -2.73285840703E-06 -2.88145429710E-06 -3.03789538818E-06 -3.20258956029E-06 -3.37596573961E-06 -3.55847498001E-06 -3.75059159986E-06 -3.95281437715E-06 -4.16566780583E-06 -4.38970341639E-06 -4.62550116412E-06 -4.87367088846E-06 -5.13485384691E-06 -5.40972432752E-06 -5.69899134384E-06 -6.00340041654E-06 -6.32373544612E-06 -6.66082068136E-06 -7.01552278833E-06 -7.38875302517E-06 -7.78146952788E-06 -8.19467971283E-06 -8.62944280198E-06 -9.08687247686E-06 -9.56813966796E-06 -1.00744754865E-05 -1.06071743052E-05 -1.11675969969E-05 -1.17571743372E-05 -1.23774105807E-05 -1.30298872195E-05 -1.37162669328E-05 -1.44382977368E-05 -1.51978173462E-05 -1.59967577568E-05 -1.68371500608E-05 -1.77211295068E-05 -1.86509408153E-05 -1.96289437651E-05 -2.06576190610E-05 -2.17395744997E-05 -2.28775514462E-05 -2.40744316389E-05 -2.53332443369E-05 -2.66571738282E-05 -2.80495673169E-05 -2.95139432063E-05 -3.10539997995E-05 -3.26736244367E-05 -3.43769030909E-05 -3.61681304450E-05 -3.80518204729E-05 -4.00327175494E-05 -4.21158081156E-05 -4.43063329250E-05 -4.66097998992E-05 -4.90319976228E-05 -5.15790095075E-05 -5.42572286574E-05 -5.70733734692E-05 -6.00345040015E-05 -6.31480391500E-05 -6.64217746659E-05 -6.98639020570E-05 -7.34830284118E-05 -7.72881971906E-05 -8.12889100260E-05 -8.54951495801E-05 -8.99174035048E-05 -9.45666895558E-05 -9.94545819111E-05 -1.04593238746E-04 -1.09995431121E-04 -1.15674573237E-04 -1.21644754121E-04 -1.27920770791E-04 -1.34518162978E-04 -1.41453249457E-04 -1.48743166053E-04 -1.56405905392E-04 -1.64460358463E-04 -1.72926358062E-04 -1.81824724182E-04 -1.91177311430E-04 -2.01007058532E-04 -2.11338040004E-04 -2.22195520059E-04 -2.33606008819E-04 -2.45597320911E-04 -2.58198636503E-04 -2.71440564857E-04 -2.85355210459E-04 -2.99976241787E-04 -3.15338962777E-04 -3.31480387035E-04 -3.48439314836E-04 -3.66256412956E-04 -3.84974297360E-04 -4.04637618762E-04 -4.25293151060E-04 -4.46989882646E-04 -4.69779110547E-04 -4.93714537370E-04 -5.18852370965E-04 -5.45251426721E-04 -5.72973232368E-04 -6.02082135136E-04 -6.32645411057E-04 -6.64733376202E-04 -6.98419499538E-04 -7.33780517094E-04 -7.70896547011E-04 -8.09851205026E-04 -8.50731719835E-04 -8.93629047704E-04 -9.38637985606E-04 -9.85857282032E-04 -1.03538974454E-03 -1.08734234293E-03 -1.14182630682E-03 -1.19895721617E-03 -1.25885508325E-03 -1.32164442411E-03 -1.38745431767E-03 -1.45641845002E-03 -1.52867514136E-03 -1.60436735281E-03 -1.68364266971E-03 -1.76665325779E-03 -1.85355578834E-03 -1.94451132751E-03 -2.03968518506E-03 -2.13924671667E-03 -2.24336907359E-03 -2.35222889274E-03 -2.46600591941E-03 -2.58488255403E-03 -2.70904331338E-03 -2.83867419569E-03 -2.97396193795E-03 -3.11509315239E-03 -3.26225332779E-03 -3.41562567978E-03 -3.57538983267E-03 -3.74172031333E-03 -3.91478483613E-03 -4.09474235513E-03 -4.28174085803E-03 -4.47591487327E-03 -4.67738265931E-03 -4.88624304166E-03 -5.10257186030E-03 -5.32641798625E-03 -5.55779886237E-03 -5.79669551905E-03 -6.04304701120E-03 -6.29674421770E-03 -6.55762293952E-03 -6.82545622687E-03 -7.09994585987E-03 -7.38071290052E-03 -7.66728722728E-03 -7.95909595585E-03 -8.25545064252E-03 -8.55553315797E-03 -8.85838011134E-03 -9.16286569527E-03 -9.46768281392E-03 -9.77132234644E-03 -1.00720503890E-02 -1.03678833096E-02 -1.06565604390E-02 -1.09355142154E-02 -1.12018375877E-02 -1.14522484789E-02 -1.16830511014E-02 -1.18900939130E-02 -1.20687239996E-02 -1.22137376679E-02 -1.23193270374E-02 -1.23790224266E-02 -1.23856303388E-02 -1.23311668738E-02 -1.22067864134E-02 -1.20027054662E-02 -1.17081215971E-02 -1.13111274270E-02 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8.77969794491E-01 8.82886432571E-01 8.82653014360E-01 8.76902643061E-01 8.65277044701E-01 8.47426886577E-01 8.23024068132E-01 7.91797332932E-01 7.53605575590E-01 7.08562904138E-01 6.57220224516E-01 6.00778861999E-01 5.41242150563E-01 4.81264434800E-01 4.23228772627E-01 3.68101243821E-01 3.16432991692E-01 2.68640631391E-01 2.25019575442E-01 1.85746897482E-01 1.50887490630E-01 1.20403398479E-01 9.41657480345E-02 7.19686522120E-02 5.35444094150E-02 3.85789337104E-02 2.67266540422E-02 1.76235934169E-02 1.08980035123E-02 6.17757128073E-03 3.09343573887E-03 1.28160747765E-03 3.84787816394E-04 5.98353996494E-05 1.56171803258E-06 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 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