Generated using Andrea Dal Corso code (rrkj3) Author: Andrea Dal Corso Generation date: unknown Info: Fe PBE 3d7 4s1 RRKJ3 US 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 4S 1 0 1.00 2.00000000000 2.20000000000 0.00000000000 4S 1 0 0.00 2.00000000000 2.20000000000 0.00000000000 4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000 4P 2 1 0.00 2.20000000000 2.30000000000 0.00000000000 3D 3 2 7.00 1.60000000000 2.20000000000 0.00000000000 3D 3 2 0.00 1.60000000000 2.20000000000 0.00000000000 0 Version Number Fe Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 8.00000000000 Z valence -41.33521037600 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 957 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 1.00 3D 2 7.00 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-2.78707721004E+01 -2.24767891714E+01 -1.68889229451E+01 -1.11361570770E+01 -5.25195081386E+00 7.25629365421E-01 6.75383195533E+00 1.27852078825E+01 1.87676758732E+01 2.46446791114E+01 3.03554476914E+01 3.58353821597E+01 4.10165740178E+01 4.58284797199E+01 5.01987648418E+01 5.40543351716E+01 5.73225712023E+01 5.99327816356E+01 6.18178906631E+01 6.29163718342E+01 6.31744394132E+01 6.25485051862E+01 6.10079052462E+01 5.85378969824E+01 5.51429216293E+01 5.08516524509E+01 4.57233358217E+01 3.98446956842E+01 3.33315441931E+01 2.63319191106E+01 1.90291984499E+01 1.16451173793E+01 4.44259717892E+00 -2.27171978268E+00 -8.14535510257E+00 -1.27784130548E+01 -1.57229535806E+01 -1.64809516517E+01 -1.45256453320E+01 -9.10826271017E+00 -1.15595237286E+00 1.17326145450E-01 -8.54904921473E-03 3.77799238207E-03 2.45803181850E-03 2.48948856783E-03 2.39068768973E-03 2.30770505941E-03 2.22582783687E-03 2.14623415393E-03 2.06855542295E-03 9 Number of nonzero Dij 1 1 3.37853696534E-01 1 2 -3.39650744073E-01 2 2 3.41200494975E-01 3 3 6.66969693293E-02 3 4 1.06277873897E-01 4 4 1.69266954883E-01 5 5 2.93699403572E+00 5 6 2.23630701733E+00 6 6 1.70208894330E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -2.64349128103E-02 Q_int 2.73423059667E-10 2.81750031465E-10 2.90330597304E-10 2.99172480274E-10 3.08283638665E-10 3.17672273133E-10 3.27346834085E-10 3.37316029277E-10 3.47588831658E-10 3.58174487442E-10 3.69082524433E-10 3.80322760602E-10 3.91905312918E-10 4.03840606461E-10 4.16139383798E-10 4.28812714660E-10 4.41872005899E-10 4.55329011758E-10 4.69195844450E-10 4.83484985058E-10 4.98209294774E-10 5.13382026470E-10 5.29016836626E-10 5.45127797627E-10 5.61729410424E-10 5.78836617587E-10 5.96464816757E-10 6.14629874501E-10 6.33348140596E-10 6.52636462745E-10 6.72512201736E-10 6.92993247075E-10 7.14098033083E-10 7.35845555491E-10 7.58255388535E-10 7.81347702574E-10 8.05143282249E-10 8.29663545184E-10 8.54930561269E-10 8.80967072521E-10 9.07796513555E-10 9.35443032675E-10 9.63931513612E-10 9.93287597917E-10 1.02353770805E-09 1.05470907113E-09 1.08682974351E-09 1.11992863594E-09 1.15403553966E-09 1.18918115317E-09 1.22539710991E-09 1.26271600666E-09 1.30117143295E-09 1.34079800125E-09 1.38163137814E-09 1.42370831641E-09 1.46706668813E-09 1.51174551877E-09 1.55778502226E-09 1.60522663728E-09 1.65411306445E-09 1.70448830486E-09 1.75639769961E-09 1.80988797065E-09 1.86500726282E-09 1.92180518719E-09 1.98033286572E-09 2.04064297724E-09 2.10278980493E-09 2.16682928508E-09 2.23281905756E-09 2.30081851758E-09 2.37088886923E-09 2.44309318054E-09 2.51749644023E-09 2.59416561624E-09 2.67316971598E-09 2.75457984844E-09 2.83846928821E-09 2.92491354141E-09 3.01399041368E-09 3.10578008019E-09 3.20036515778E-09 3.29783077937E-09 3.39826467057E-09 3.50175722861E-09 3.60840160373E-09 3.71829378301E-09 3.83153267679E-09 3.94822020766E-09 4.06846140221E-09 4.19236448558E-09 4.32004097882E-09 4.45160579934E-09 4.58717736428E-09 4.72687769712E-09 4.87083253750E-09 5.01917145441E-09 5.17202796278E-09 5.32953964370E-09 5.49184826820E-09 5.65909992489E-09 5.83144515141E-09 6.00903906999E-09 6.19204152700E-09 6.38061723686E-09 6.57493593027E-09 6.77517250703E-09 6.98150719338E-09 7.19412570429E-09 7.41321941058E-09 7.63898551116E-09 7.87162721053E-09 8.11135390170E-09 8.35838135463E-09 8.61293191042E-09 8.87523468148E-09 9.14552575771E-09 9.42404841901E-09 9.71105335423E-09 1.00067988868E-08 1.03115512074E-08 1.06255846131E-08 1.09491817549E-08 1.12826338915E-08 1.16262411519E-08 1.19803128054E-08 1.23451675396E-08 1.27211337481E-08 1.31085498250E-08 1.35077644705E-08 1.39191370039E-08 1.43430376874E-08 1.47798480597E-08 1.52299612787E-08 1.56937824757E-08 1.61717291202E-08 1.66642313955E-08 1.71717325858E-08 1.76946894753E-08 1.82335727593E-08 1.87888674679E-08 1.93610734025E-08 1.99507055856E-08 2.05582947245E-08 2.11843876888E-08 2.18295480027E-08 2.24943563522E-08 2.31794111079E-08 2.38853288631E-08 2.46127449894E-08 2.53623142081E-08 2.61347111795E-08 2.69306311107E-08 2.77507903803E-08 2.85959271843E-08 2.94668021997E-08 3.03641992695E-08 3.12889261080E-08 3.22418150283E-08 3.32237236906E-08 3.42355358749E-08 3.52781622760E-08 3.63525413232E-08 3.74596400253E-08 3.86004548404E-08 3.97760125733E-08 4.09873712992E-08 4.22356213163E-08 4.35218861273E-08 4.48473234499E-08 4.62131262597E-08 4.76205238632E-08 4.90707830048E-08 5.05652090062E-08 5.21051469422E-08 5.36919828504E-08 5.53271449795E-08 5.70121050739E-08 5.87483796992E-08 6.05375316067E-08 6.23811711398E-08 6.42809576839E-08 6.62386011594E-08 6.82558635608E-08 7.03345605429E-08 7.24765630543E-08 7.46837990220E-08 7.69582550861E-08 7.93019783882E-08 8.17170784135E-08 8.42057288896E-08 8.67701697431E-08 8.94127091153E-08 9.21357254394E-08 9.49416695819E-08 9.78330670474E-08 1.00812520253E-07 1.03882710868E-07 1.07046402231E-07 1.10306441835E-07 1.13665763887E-07 1.17127391957E-07 1.20694441691E-07 1.24370123619E-07 1.28157746044E-07 1.32060718019E-07 1.36082552417E-07 1.40226869089E-07 1.44497398126E-07 1.48897983213E-07 1.53432585089E-07 1.58105285112E-07 1.62920288933E-07 1.67881930279E-07 1.72994674856E-07 1.78263124364E-07 1.83692020644E-07 1.89286249940E-07 1.95050847301E-07 2.00991001107E-07 2.07112057745E-07 2.13419526417E-07 2.19919084097E-07 2.26616580641E-07 2.33518044053E-07 2.40629685909E-07 2.47957906948E-07 2.55509302827E-07 2.63290670067E-07 2.71309012159E-07 2.79571545871E-07 2.88085707747E-07 2.96859160790E-07 3.05899801365E-07 3.15215766304E-07 3.24815440226E-07 3.34707463086E-07 3.44900737944E-07 3.55404438986E-07 3.66228019771E-07 3.77381221742E-07 3.88874082993E-07 4.00716947300E-07 4.12920473430E-07 4.25495644732E-07 4.38453779023E-07 4.51806538765E-07 4.65565941570E-07 4.79744371004E-07 4.94354587736E-07 5.09409741019E-07 5.24923380521E-07 5.40909468518E-07 5.57382392456E-07 5.74356977897E-07 5.91848501862E-07 6.09872706570E-07 6.28445813610E-07 6.47584538530E-07 6.67306105882E-07 6.87628264714E-07 7.08569304545E-07 7.30148071817E-07 7.52383986849E-07 7.75297061316E-07 7.98907916247E-07 8.23237800579E-07 8.48308610276E-07 8.74142908023E-07 9.00763943528E-07 9.28195674438E-07 9.56462787887E-07 9.85590722709E-07 1.01560569232E-06 1.04653470830E-06 1.07840560469E-06 1.11124706302E-06 1.14508863813E-06 1.17996078475E-06 1.21589488487E-06 1.25292327598E-06 1.29107928016E-06 1.33039723408E-06 1.37091251980E-06 1.41266159668E-06 1.45568203413E-06 1.50001254539E-06 1.54569302235E-06 1.59276457147E-06 1.64126955065E-06 1.69125160743E-06 1.74275571815E-06 1.79582822846E-06 1.85051689493E-06 1.90687092805E-06 1.96494103643E-06 2.02477947242E-06 2.08644007906E-06 2.14997833852E-06 2.21545142196E-06 2.28291824092E-06 2.35243950028E-06 2.42407775284E-06 2.49789745553E-06 2.57396502736E-06 2.65234890909E-06 2.73311962477E-06 2.81634984512E-06 2.90211445281E-06 2.99049060976E-06 3.08155782650E-06 3.17539803357E-06 3.27209565519E-06 3.37173768504E-06 3.47441376449E-06 3.58021626304E-06 3.68924036139E-06 3.80158413686E-06 3.91734865149E-06 4.03663804286E-06 4.15955961754E-06 4.28622394750E-06 4.41674496935E-06 4.55124008670E-06 4.68983027551E-06 4.83264019272E-06 4.97979828813E-06 5.13143691972E-06 5.28769247243E-06 5.44870548055E-06 5.61462075381E-06 5.78558750737E-06 5.96175949564E-06 6.14329515020E-06 6.33035772199E-06 6.52311542765E-06 6.72174160041E-06 6.92641484553E-06 7.13731920041E-06 7.35464429961E-06 7.57858554482E-06 7.80934428000E-06 8.04712797181E-06 8.29215039553E-06 8.54463182655E-06 8.80479923773E-06 9.07288650267E-06 9.34913460516E-06 9.63379185495E-06 9.92711411005E-06 1.02293650058E-05 1.05408161906E-05 1.08617475694E-05 1.11924475537E-05 1.15332133197E-05 1.18843510740E-05 1.22461763275E-05 1.26190141775E-05 1.30031995980E-05 1.33990777391E-05 1.38070042355E-05 1.42273455242E-05 1.46604791713E-05 1.51067942095E-05 1.55666914850E-05 1.60405840155E-05 1.65288973584E-05 1.70320699902E-05 1.75505536977E-05 1.80848139805E-05 1.86353304660E-05 1.92025973361E-05 1.97871237679E-05 2.03894343864E-05 2.10100697318E-05 2.16495867401E-05 2.23085592382E-05 2.29875784543E-05 2.36872535430E-05 2.44082121265E-05 2.51511008518E-05 2.59165859644E-05 2.67053538997E-05 2.75181118913E-05 2.83555885980E-05 2.92185347491E-05 3.01077238094E-05 3.10239526635E-05 3.19680423208E-05 3.29408386410E-05 3.39432130819E-05 3.49760634687E-05 3.60403147864E-05 3.71369199955E-05 3.82668608723E-05 3.94311488733E-05 4.06308260261E-05 4.18669658455E-05 4.31406742775E-05 4.44530906709E-05 4.58053887771E-05 4.71987777795E-05 4.86345033535E-05 5.01138487573E-05 5.16381359540E-05 5.32087267681E-05 5.48270240740E-05 5.64944730205E-05 5.82125622904E-05 5.99828253966E-05 6.18068420166E-05 6.36862393648E-05 6.56226936049E-05 6.76179313038E-05 6.96737309261E-05 7.17919243732E-05 7.39743985651E-05 7.62230970693E-05 7.85400217748E-05 8.09272346152E-05 8.33868593401E-05 8.59210833374E-05 8.85321595075E-05 9.12224081902E-05 9.39942191463E-05 9.68500535955E-05 9.97924463106E-05 1.02824007772E-04 1.05947426380E-04 1.09165470734E-04 1.12480991967E-04 1.15896926153E-04 1.19416296774E-04 1.23042217265E-04 1.26777893613E-04 1.30626627044E-04 1.34591816772E-04 1.38676962829E-04 1.42885668965E-04 1.47221645633E-04 1.51688713050E-04 1.56290804342E-04 1.61031968771E-04 1.65916375044E-04 1.70948314719E-04 1.76132205689E-04 1.81472595763E-04 1.86974166340E-04 1.92641736172E-04 1.98480265229E-04 2.04494858659E-04 2.10690770852E-04 2.17073409594E-04 2.23648340343E-04 2.30421290592E-04 2.37398154349E-04 2.44584996724E-04 2.51988058623E-04 2.59613761558E-04 2.67468712563E-04 2.75559709236E-04 2.83893744883E-04 2.92478013792E-04 3.01319916615E-04 3.10427065876E-04 3.19807291595E-04 3.29468647041E-04 3.39419414592E-04 3.49668111733E-04 3.60223497168E-04 3.71094577054E-04 3.82290611365E-04 3.93821120368E-04 4.05695891229E-04 4.17924984739E-04 4.30518742155E-04 4.43487792162E-04 4.56843057957E-04 4.70595764437E-04 4.84757445510E-04 4.99339951507E-04 5.14355456700E-04 5.29816466933E-04 5.45735827331E-04 5.62126730120E-04 5.79002722522E-04 5.96377714737E-04 6.14265987990E-04 6.32682202655E-04 6.51641406430E-04 6.71159042554E-04 6.91250958078E-04 7.11933412141E-04 7.33223084279E-04 7.55137082722E-04 7.77692952683E-04 8.00908684612E-04 8.24802722408E-04 8.49393971561E-04 8.74701807211E-04 9.00746082094E-04 9.27547134362E-04 9.55125795242E-04 9.83503396514E-04 1.01270177777E-03 1.04274329345E-03 1.07365081954E-03 1.10544776004E-03 1.13815805302E-03 1.17180617630E-03 1.20641715266E-03 1.24201655463E-03 1.27863050866E-03 1.31628569880E-03 1.35500936961E-03 1.39482932845E-03 1.43577394698E-03 1.47787216179E-03 1.52115347414E-03 1.56564794865E-03 1.61138621103E-03 1.65839944447E-03 1.70671938496E-03 1.75637831509E-03 1.80740905649E-03 1.85984496065E-03 1.91371989807E-03 1.96906824559E-03 2.02592487176E-03 2.08432512019E-03 2.14430479057E-03 2.20590011745E-03 2.26914774633E-03 2.33408470718E-03 2.40074838502E-03 2.46917648740E-03 2.53940700866E-03 2.61147819074E-03 2.68542848025E-03 2.76129648169E-03 2.83912090650E-03 2.91894051774E-03 3.00079407015E-03 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