Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.45000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.45000000000 -6.58339818300 3P 3 1 6.00 0.00000000000 1.45000000000 -4.29375630100 4S 4 0 1.50 0.00000000000 1.45000000000 -0.61735773200 3D 3 2 5.00 0.00000000000 1.70000000000 -0.78574412400 4P 4 1 0.00 0.00000000000 1.45000000000 -0.30281488800 0 Version Number Mn Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 15.00000000000 Z valence -210.09104122300 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 859 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 4S 0 1.50 3D 2 5.00 4P 1 0.00 0.00000000000E+00 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-2.13465124626E-11 -2.16889130148E-11 -2.20251508305E-11 -2.23532341904E-11 -2.26725614654E-11 -2.29802846384E-11 -2.32754912068E-11 -2.35554273645E-11 -2.38182009628E-11 -2.40618341634E-11 -2.42832934518E-11 -2.44799528145E-11 -2.46489302410E-11 -2.47874393694E-11 -2.48915362980E-11 -2.49582806496E-11 -2.49829753339E-11 -2.49626690216E-11 -2.48916260443E-11 -2.47659077223E-11 -2.45805949165E-11 -2.43297963497E-11 -2.40081801911E-11 -2.36089360855E-11 -2.31268455851E-11 -2.25527239489E-11 -2.18810996171E-11 -2.11037988912E-11 -2.02107440032E-11 -1.91945862870E-11 -1.80454827787E-11 -1.67522630049E-11 -1.53046869145E-11 -1.36908623305E-11 -1.18996113883E-11 -9.91553621876E-12 -7.72717143844E-12 -5.31931764700E-12 -2.67251984256E-12 2.22874620051E-13 3.39250983082E-12 6.84690441763E-12 1.06157746149E-11 1.47089700072E-11 1.91610038501E-11 2.39840940272E-11 2.92138055392E-11 3.48689134004E-11 4.09834503593E-11 4.75828801605E-11 5.47053786326E-11 6.23776607702E-11 7.06397029355E-11 7.95281665861E-11 8.90874038332E-11 9.93506396948E-11 1.10373064666E-10 1.22198436784E-10 1.34870246136E-10 1.48460158172E-10 1.63001057730E-10 1.78576303924E-10 1.95225960672E-10 2.13040755055E-10 2.32072737225E-10 2.52403114207E-10 2.74119452670E-10 2.97293603871E-10 3.22014390086E-10 3.48387977892E-10 3.76494297420E-10 4.06467174010E-10 4.38379181657E-10 4.72378526738E-10 5.08578113398E-10 5.47095154550E-10 5.88097513541E-10 6.31700707027E-10 6.78075364013E-10 7.27376225370E-10 7.79785269389E-10 8.35473037591E-10 8.94633139389E-10 9.57473115921E-10 1.02419353929E-09 1.09504083033E-09 1.17023907835E-09 1.25002606058E-09 1.33469518260E-09 1.42451411457E-09 1.51976647485E-09 1.62078604597E-09 1.72787289191E-09 1.84139508475E-09 1.96172634573E-09 2.08922940236E-09 2.22432467237E-09 2.36742917394E-09 2.51902473590E-09 2.67956862720E-09 2.84955274869E-09 3.02954994246E-09 3.22007450550E-09 3.42175306574E-09 3.63520007914E-09 3.86106407759E-09 4.10005224404E-09 4.35288958528E-09 4.62035406127E-09 4.90327462146E-09 5.20244430274E-09 5.51886634303E-09 5.85341107358E-09 6.20714364792E-09 6.58107286314E-09 6.97637221661E-09 7.39417245752E-09 7.83573656133E-09 8.30239627362E-09 8.79546525029E-09 9.31645989092E-09 9.86693353730E-09 1.04484057707E-08 1.10626702844E-08 1.17114872443E-08 1.23967504858E-08 1.31204604503E-08 1.38846976477E-08 1.46916942092E-08 1.55437900863E-08 1.64434247071E-08 1.73931866185E-08 1.83958147125E-08 1.94542040382E-08 2.05713472570E-08 2.17504321994E-08 2.29948437572E-08 2.43081701105E-08 2.56940240389E-08 2.71564181441E-08 2.86994995764E-08 3.03276129474E-08 3.20453171215E-08 3.38575449622E-08 3.57692611262E-08 3.77859464978E-08 3.99132750046E-08 4.21570390650E-08 4.45237619123E-08 4.70197830739E-08 4.96523108069E-08 5.24285000163E-08 5.53561779374E-08 5.84434476475E-08 6.16988136702E-08 6.51313715231E-08 6.87506564948E-08 7.25665395601E-08 7.65896791148E-08 8.08310907180E-08 8.53024981116E-08 9.00161928408E-08 9.49851246682E-08 1.00222976762E-07 1.05744068274E-07 1.11563441558E-07 1.17697282439E-07 1.24162077403E-07 1.30975647799E-07 1.38156517714E-07 1.45724251164E-07 1.53699618285E-07 1.62104074052E-07 1.70960650157E-07 1.80293329873E-07 1.90127494104E-07 2.00489712998E-07 2.11408185736E-07 2.22912328091E-07 2.35033395140E-07 2.47804076900E-07 2.61258926900E-07 2.75434050987E-07 2.90368068789E-07 3.06100769408E-07 3.22674875126E-07 3.40134734957E-07 3.58527570992E-07 3.77902382537E-07 3.98311725083E-07 4.19809999498E-07 4.42454895968E-07 4.66307286695E-07 4.91430894761E-07 5.17893043169E-07 5.45764474654E-07 5.75119771003E-07 6.06037466014E-07 6.38599667692E-07 6.72893963241E-07 7.09011357514E-07 7.47048266397E-07 7.87106093561E-07 8.29291534266E-07 8.73716769818E-07 9.20500130592E-07 9.69765950422E-07 1.02164527069E-06 1.07627574657E-06 1.13380262080E-06 1.19437849697E-06 1.25816403274E-06 1.32532870841E-06 1.39604993616E-06 1.47051571099E-06 1.54892292560E-06 1.63147919819E-06 1.71840309574E-06 1.80992423651E-06 1.90628499391E-06 2.00773988578E-06 2.11455701875E-06 2.22701825824E-06 2.34542087820E-06 2.47007698857E-06 2.60131594167E-06 2.73948314808E-06 2.88494354661E-06 3.03807988171E-06 3.19929625445E-06 3.36901654993E-06 3.54768803159E-06 3.73578097504E-06 3.93378968921E-06 4.14223602285E-06 4.36166708165E-06 4.59266007799E-06 4.83582228261E-06 5.09179196299E-06 5.36124188123E-06 5.64487902719E-06 5.94344855594E-06 6.25773306350E-06 6.58855798528E-06 6.93679031259E-06 7.30334342015E-06 7.68917798871E-06 8.09530547182E-06 8.52278945102E-06 8.97275024239E-06 9.44636527325E-06 9.94487590818E-06 1.04695850928E-05 1.10218674620E-05 1.16031671910E-05 1.22150050195E-05 1.28589802001E-05 1.35367777066E-05 1.42501671917E-05 1.50010150715E-05 1.57912810969E-05 1.66230309745E-05 1.74984360269E-05 1.84197823044E-05 1.93894745340E-05 2.04100440594E-05 2.14841529983E-05 2.26146044835E-05 2.38043466092E-05 2.50564817123E-05 2.63742742554E-05 2.77611610602E-05 2.92207535328E-05 3.07568574612E-05 3.23734739410E-05 3.40748134630E-05 3.58653068994E-05 3.77496157726E-05 3.97326454439E-05 4.18195576680E-05 4.40157816752E-05 4.63270328239E-05 4.87593215927E-05 5.13189752880E-05 5.40126481334E-05 5.68473438276E-05 5.98304294050E-05 6.29696587836E-05 6.62731860727E-05 6.97495955902E-05 7.34079138925E-05 7.72576434483E-05 8.13087748783E-05 8.55718295613E-05 9.00578659971E-05 9.47785277130E-05 9.97460586658E-05 1.04973344521E-04 1.10473940965E-04 1.16262107324E-04 1.22352848525E-04 1.28761949498E-04 1.35506015814E-04 1.42602518042E-04 1.50069835444E-04 1.57927304973E-04 1.66195266366E-04 1.74895120204E-04 1.84049378849E-04 1.93681723228E-04 2.03817069725E-04 2.14481622880E-04 2.25702956587E-04 2.37510070189E-04 2.49933474749E-04 2.63005261804E-04 2.76759190777E-04 2.91230772848E-04 3.06457363003E-04 3.22478252422E-04 3.39334771686E-04 3.57070393420E-04 3.75730845812E-04 3.95364224252E-04 4.16021118979E-04 4.37754737387E-04 4.60621045881E-04 4.84678904487E-04 5.09990221928E-04 5.36620107501E-04 5.64637040809E-04 5.94113034266E-04 6.25123834221E-04 6.57749088231E-04 6.92072561121E-04 7.28182346218E-04 7.66171072607E-04 8.06136155555E-04 8.48180029334E-04 8.92410404954E-04 9.38940542339E-04 9.87889533396E-04 1.03938259731E-03 1.09355139141E-03 1.15053434297E-03 1.21047698801E-03 1.27353233640E-03 1.33986124841E-03 1.40963283508E-03 1.48302487076E-03 1.56022423851E-03 1.64142737927E-03 1.72684078943E-03 1.81668151193E-03 1.91117767646E-03 2.01056904769E-03 2.11510762655E-03 2.22505823741E-03 2.34069919365E-03 2.46232295815E-03 2.59023685109E-03 2.72476378786E-03 2.86624306900E-03 3.01503116271E-03 3.17150258752E-03 3.33605078609E-03 3.50908905721E-03 3.69105154374E-03 3.88239424849E-03 4.08359611190E-03 4.29516011209E-03 4.51761448039E-03 4.75151387890E-03 4.99744071701E-03 5.25600648094E-03 5.52785313524E-03 5.81365459600E-03 6.11411825082E-03 6.42998657065E-03 6.76203876408E-03 7.11109254352E-03 7.47800591228E-03 7.86367910871E-03 8.26905651829E-03 8.69512881354E-03 9.14293504683E-03 9.61356490655E-03 1.01081610544E-02 1.06279215570E-02 1.11741023852E-02 1.17480200535E-02 1.23510543667E-02 1.29846512081E-02 1.36503255192E-02 1.43496643240E-02 1.50843299077E-02 1.58560630792E-02 1.66666865742E-02 1.75181085501E-02 1.84123262275E-02 1.93514296169E-02 2.03376054061E-02 2.13731409177E-02 2.24604282326E-02 2.36019683935E-02 2.48003757565E-02 2.60583824204E-02 2.73788427903E-02 2.87647382517E-02 3.02191819287E-02 3.17454235068E-02 3.33468542563E-02 3.50270119567E-02 3.67895860688E-02 3.86384228104E-02 4.05775303921E-02 4.26110842148E-02 4.47434320461E-02 4.69790993095E-02 4.93227941642E-02 5.17794126939E-02 5.43540438692E-02 5.70519744877E-02 5.98786938923E-02 6.28398985580E-02 6.59414963436E-02 6.91896105819E-02 7.25905837199E-02 7.61509806346E-02 7.98775914664E-02 8.37774338615E-02 8.78577548083E-02 9.21260314768E-02 9.65899716065E-02 1.01257512746E-01 1.06136820770E-01 1.11236287030E-01 1.16564524572E-01 1.22130362747E-01 1.27942840561E-01 1.34011198174E-01 1.40344866771E-01 1.46953456312E-01 1.53846741200E-01 1.61034643511E-01 1.68527213722E-01 1.76334608525E-01 1.84467065665E-01 1.92934875480E-01 2.01748348787E-01 2.10917781096E-01 2.20453412465E-01 2.30365383054E-01 2.40663684006E-01 2.51358102939E-01 2.62458164407E-01 2.73973064317E-01 2.85911598299E-01 2.98282083759E-01 3.11092274766E-01 3.24349270343E-01 3.38059414346E-01 3.52228188656E-01 3.66860096814E-01 3.81958540623E-01 3.97525686507E-01 4.13562324326E-01 4.30067715550E-01 4.47039433529E-01 4.64473192846E-01 4.82362670825E-01 5.00699318034E-01 5.19472161275E-01 5.38667596180E-01 5.58269172844E-01 5.78257372258E-01 5.98609377016E-01 6.19298834781E-01 6.40295617855E-01 6.61565578378E-01 6.83070302579E-01 7.04766864714E-01 7.26607583362E-01 7.48539783721E-01 7.70505566674E-01 7.92441590953E-01 8.14278868927E-01 8.35942583671E-01 8.57351928487E-01 8.78419977347E-01 8.99053588733E-01 9.19153351604E-01 9.38613577514E-01 9.57322347853E-01 9.75161621247E-01 9.92007410896E-01 1.00773003681E+00 1.02219446366E+00 1.03526072896E+00 1.04678447152E+00 1.05661756611E+00 1.06460887004E+00 1.07060508988E+00 1.07445176884E+00 1.07599440181E+00 1.07507967480E+00 1.07155683106E+00 1.06527915613E+00 1.05610557706E+00 1.04390236140E+00 1.02854490301E+00 1.00991957055E+00 9.87925596039E-01 9.62476967856E-01 9.33504293823E-01 9.00956586845E-01 8.64802926219E-01 8.25033935330E-01 7.81663018176E-01 7.34727287847E-01 6.84288121208E-01 6.30431275270E-01 5.73266500899E-01 5.12926603554E-01 4.49565907973E-01 3.83358110996E-01 3.14493528330E-01 2.43175785872E-01 1.69618048527E-01 9.40389472668E-02 1.66584339333E-02 -6.23061111157E-02 -1.42643095411E-01 -2.24148706868E-01 -3.06627009490E-01 -3.89887323804E-01 -4.73737936409E-01 -5.57975040061E-01 -6.42365694019E-01 -7.26623507798E-01 -8.10375736040E-01 -8.93120544506E-01 -9.74173414091E-01 -1.05260204887E+00 -1.12714979373E+00 -1.19614854728E+00 -1.25742354330E+00 -1.30819429701E+00 -1.34497857116E+00 -1.36350954846E+00 -1.35868061866E+00 -1.32453742371E+00 -1.25331210302E+00 -1.16152422828E+00 -1.04854598155E+00 -9.13524201763E-01 -7.57405859520E-01 -5.84093622922E-01 -4.02041471075E-01 -2.26331784568E-01 -8.09514762506E-02 -5.35037747430E-03 2.93755492008E-04 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 2.02425487057E-01 1 2 4.16965991970E-01 2 2 1.60364455088E+00 3 3 9.94244880708E+00 3 4 1.47299713266E+01 4 4 2.10933029845E+01 5 5 6.57818892092E+01 5 6 7.81514073386E+01 6 6 9.27849421315E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.50000000000E-01 2 9.50000000000E-01 3 9.50000000000E-01 4 9.50000000000E-01 5 9.50000000000E-01 1 1 0 i j (l(j)) -1.28971126348E-01 Q_int 0.00000000000E+00 -2.93862321588E-11 -1.19562781537E-10 -2.73647467840E-10 -4.94883077652E-10 -7.86641971792E-10 -1.15243085661E-09 -1.59589572498E-09 -2.12082697301E-09 -2.73116469839E-09 -3.43100418704E-09 -4.22460159444E-09 -5.11637982842E-09 -6.11093464064E-09 -7.21304093389E-09 -8.42765929284E-09 -9.75994274592E-09 -1.12152437666E-08 -1.27991215225E-08 -1.45173493799E-08 -1.63759226753E-08 -1.83810667591E-08 -2.05392453258E-08 -2.28571690359E-08 -2.53418044441E-08 -2.80003832407E-08 -3.08404118201E-08 -3.38696811852E-08 -3.70962772020E-08 -4.05285912147E-08 -4.41753310339E-08 -4.80455323127E-08 -5.21485703220E-08 -5.64941721404E-08 -6.10924292720E-08 -6.59538107082E-08 -7.10891764485E-08 -7.65097914949E-08 -8.22273403394E-08 -8.82539419581E-08 -9.46021653329E-08 -1.01285045517E-07 -1.08316100262E-07 -1.15709347233E-07 -1.23479321821E-07 -1.31641095580E-07 -1.40210295317E-07 -1.49203122841E-07 -1.58636375407E-07 -1.68527466881E-07 -1.78894449633E-07 -1.89756037210E-07 -2.01131627791E-07 -2.13041328467E-07 -2.25505980372E-07 -2.38547184681E-07 -2.52187329535E-07 -2.66449617886E-07 -2.81358096330E-07 -2.96937684941E-07 -3.13214208141E-07 -3.30214426657E-07 -3.47966070589E-07 -3.66497873628E-07 -3.85839608472E-07 -4.06022123476E-07 -4.27077380580E-07 -4.49038494556E-07 -4.71939773625E-07 -4.95816761494E-07 -5.20706280848E-07 -5.46646478363E-07 -5.73676871287E-07 -6.01838395639E-07 -6.31173456091E-07 -6.61725977582E-07 -6.93541458729E-07 -7.26667027100E-07 -7.61151496406E-07 -7.97045425683E-07 -8.34401180537E-07 -8.73272996510E-07 -9.13717044660E-07 -9.55791499410E-07 -9.99556608765E-07 -1.04507476696E-06 -1.09241058966E-06 -1.14163099170E-06 -1.19280526764E-06 -1.24600517500E-06 -1.30130502048E-06 -1.35878174912E-06 -1.41851503657E-06 -1.48058738455E-06 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