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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.65000000000 -2.79866899100 3P 3 1 6.00 0.00000000000 1.65000000000 -1.58725566100 4S 4 0 0.50 0.00000000000 1.65000000000 -0.30859817100 4P 4 1 0.00 0.00000000000 1.65000000000 -0.17177011600 0 Version Number K Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 9.00000000000 Z valence -56.72181876280 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 841 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 0.50 4P 1 0.00 0.00000000000E+00 3.01160586119E-09 6.09945088773E-09 9.26546508328E-09 1.25116273098E-08 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3.32499853249E-10 3.60835183780E-10 3.91443674156E-10 4.24495552411E-10 4.60188119452E-10 4.98727757177E-10 5.40335392793E-10 5.85258951576E-10 6.33748499394E-10 6.86090312724E-10 7.42584996314E-10 8.03554379467E-10 8.69358488982E-10 9.40363692594E-10 1.01698446278E-09 1.09966042821E-09 1.18885828243E-09 1.28510342369E-09 1.38892831102E-09 1.50093903311E-09 1.62176943945E-09 1.75210890390E-09 1.89270930607E-09 2.04435845724E-09 2.20792877121E-09 2.38435060434E-09 2.57462120488E-09 2.77983723556E-09 3.00114692361E-09 3.23981775903E-09 3.49720565289E-09 3.77476171075E-09 4.07407862479E-09 4.39683302730E-09 4.74486829543E-09 5.12015131443E-09 5.52480439717E-09 5.96113709775E-09 6.43159283096E-09 6.93885427153E-09 7.48578403349E-09 8.07547117422E-09 8.71126841252E-09 9.39674834929E-09 1.01357980316E-08 1.09325931487E-08 1.17916270279E-08 1.27177745426E-08 1.37162383944E-08 1.47926757585E-08 1.59531575624E-08 1.72042377867E-08 1.85529704520E-08 2.00069879904E-08 2.15744659254E-08 2.32642687742E-08 2.50859242654E-08 2.70496957418E-08 2.91666942719E-08 3.14488098684E-08 3.39089478003E-08 3.65609654780E-08 3.94198035812E-08 4.25016162243E-08 4.58237297014E-08 4.94048914927E-08 5.32652880522E-08 5.74266529291E-08 6.19124783220E-08 6.67479940537E-08 7.19604699557E-08 7.75792748981E-08 8.36360440767E-08 9.01649376142E-08 9.72026936705E-08 1.04788968148E-07 1.12966502479E-07 1.21781333768E-07 1.31283148363E-07 1.41525413594E-07 1.52565833158E-07 1.64466585400E-07 1.77294658918E-07 1.91122351867E-07 2.06027448814E-07 2.22093927417E-07 2.39412238819E-07 2.58079866374E-07 2.78201980286E-07 2.99891794175E-07 3.23271452495E-07 3.48472592651E-07 3.75637044407E-07 4.04917810092E-07 4.36479636144E-07 4.70500233466E-07 5.07171124825E-07 5.46698678384E-07 5.89305492250E-07 6.35231284211E-07 6.84734616021E-07 7.38094127767E-07 7.95610104853E-07 8.57606382610E-07 9.24431760784E-07 9.96462447607E-07 1.07410380508E-06 1.15779278627E-06 1.24800048475E-06 1.34523445120E-06 1.45004197696E-06 1.56301289266E-06 1.68478288453E-06 1.81603736800E-06 1.95751478384E-06 2.11001141234E-06 2.27438535063E-06 2.45156150651E-06 2.64253701665E-06 2.84838633233E-06 3.07026780646E-06 3.30942998048E-06 3.56721841130E-06 3.84508377183E-06 4.14458926279E-06 4.46742011935E-06 4.81539267768E-06 5.19046460245E-06 5.59474623314E-06 6.03051179537E-06 6.50021297989E-06 7.00649207552E-06 7.55219715607E-06 8.14039811412E-06 8.77440356720E-06 9.45777989434E-06 1.01943710384E-05 1.09883200178E-05 1.18440926809E-05 1.27665018776E-05 1.37607356515E-05 1.48323854295E-05 1.59874778673E-05 1.72325089088E-05 1.85744794302E-05 2.00209356408E-05 2.15800106217E-05 2.32604702551E-05 2.50717628565E-05 2.70240710635E-05 2.91283703606E-05 3.13964897318E-05 3.38411781699E-05 3.64761767345E-05 3.93162945430E-05 4.23774929551E-05 4.56769743952E-05 4.92332786034E-05 5.30663875617E-05 5.71978356434E-05 6.16508321957E-05 6.64503901158E-05 7.16234663966E-05 7.71991132781E-05 8.32086397762E-05 8.96857881174E-05 9.66669215443E-05 1.04191227560E-04 1.12300937930E-04 1.21041562518E-04 1.30462145893E-04 1.40615539102E-04 1.51558695323E-04 1.63352987959E-04 1.76064551082E-04 1.89764649698E-04 2.04530075671E-04 2.20443574605E-04 2.37594307571E-04 2.56078344527E-04 2.75999199960E-04 2.97468406438E-04 3.20606133246E-04 3.45541853474E-04 3.72415059081E-04 4.01376035241E-04 4.32586689469E-04 4.66221446609E-04 5.02468212200E-04 5.41529405833E-04 5.83623079386E-04 6.28984113690E-04 6.77865509779E-04 7.30539778505E-04 7.87300430795E-04 8.48463587146E-04 9.14369703103E-04 9.85385426190E-04 1.06190559570E-03 1.14435538488E-03 1.23319261354E-03 1.32891022444E-03 1.43203894936E-03 1.54315017355E-03 1.66285900660E-03 1.79182759090E-03 1.93076864344E-03 2.08044926463E-03 2.24169502561E-03 2.41539434822E-03 2.60250321397E-03 2.80405020400E-03 3.02114190886E-03 3.25496872680E-03 3.50681107017E-03 3.77804602507E-03 4.07015447042E-03 4.38472870407E-03 4.72348060407E-03 5.08825034688E-03 5.48101574085E-03 5.90390218648E-03 6.35919331739E-03 6.84934236023E-03 7.37698424195E-03 7.94494850787E-03 8.55627307179E-03 9.21421885549E-03 9.92228536330E-03 1.06842272187E-02 1.15040717404E-02 1.23861375666E-02 1.33350543924E-02 1.43557838632E-02 1.54536416392E-02 1.66343207032E-02 1.79039159048E-02 1.92689497902E-02 2.07363997299E-02 2.23137263341E-02 2.40089031894E-02 2.58304478550E-02 2.77874541194E-02 2.98896254501E-02 3.21473095471E-02 3.45715339332E-02 3.71740423974E-02 3.99673321510E-02 4.29646914754E-02 4.61802375626E-02 4.96289542750E-02 5.33267293723E-02 5.72903907705E-02 6.15377412615E-02 6.60875910071E-02 7.09597870703E-02 7.61752390197E-02 8.17559395688E-02 8.77249790237E-02 9.41065520592E-02 1.00925955247E-01 1.08209573371E-01 1.15984852404E-01 1.24280256664E-01 1.33125207284E-01 1.42549998884E-01 1.52585690710E-01 1.63263968230E-01 1.74616970561E-01 1.86677078527E-01 1.99476657646E-01 2.13047749548E-01 2.27421704734E-01 2.42628748788E-01 2.58697473332E-01 2.75654242321E-01 2.93522503246E-01 3.12321992172E-01 3.32067820595E-01 3.52769431357E-01 3.74429410294E-01 3.97042139589E-01 4.20592278676E-01 4.45053058405E-01 4.70384374582E-01 4.96530667986E-01 5.23418579390E-01 5.50954370721E-01 5.79021106983E-01 6.07475598403E-01 6.36145109119E-01 6.64823847078E-01 6.93269261396E-01 7.21198187484E-01 7.48282898256E-01 7.74147142099E-01 7.98362275513E-01 8.20443631824E-01 8.39847307485E-01 8.55967595439E-01 8.68135351977E-01 8.75617649737E-01 8.77619146623E-01 8.73285688245E-01 8.61710760331E-01 8.41945517230E-01 8.13013230320E-01 7.73929124293E-01 7.23726692966E-01 6.61491701945E-01 5.86405180794E-01 4.97796762203E-01 3.95209716432E-01 2.78478916236E-01 1.47822701269E-01 3.94912251293E-03 -1.51823759895E-01 -3.17435099319E-01 -4.89939435916E-01 -6.65361930422E-01 -8.38560551512E-01 -1.00311036011E+00 -1.15123221053E+00 -1.27379788834E+00 -1.36045669635E+00 -1.39971688228E+00 -1.39004438142E+00 -1.32404301383E+00 -1.19660001087E+00 -1.00736320297E+00 -7.64118195511E-01 -4.87790809819E-01 -2.19016615796E-01 -3.34591821540E-02 2.45659082094E-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 9 Number of nonzero Dij 1 1 3.39061401151E-01 1 2 -8.24727024674E-01 2 2 1.99833560549E-01 3 3 1.01045966245E+01 3 4 1.18398558802E+01 4 4 1.46799489399E+01 5 5 1.57531671507E+02 5 6 1.69570055293E+02 6 6 1.82557288184E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -5.73393301763E-01 Q_int 0.00000000000E+00 -5.20390404951E-17 -2.13459009805E-16 -4.92569436230E-16 -8.98174274181E-16 -1.43959898519E-15 -2.12671905121E-15 -2.96998999476E-15 -3.98047898435E-15 -5.16989810750E-15 -6.55063939822E-15 -8.13581171003E-15 -9.93927953043E-15 -1.19757038376E-14 -1.42605851053E-14 -1.68103085679E-14 -1.96421918622E-14 -2.27745351695E-14 -2.62266739881E-14 -3.00190346713E-14 -3.41731928765E-14 -3.87119350733E-14 -4.36593232717E-14 -4.90407631351E-14 -5.48830756554E-14 -6.12145725720E-14 -6.80651357313E-14 -7.54663005881E-14 -8.34513440647E-14 -9.20553769924E-14 -1.01315441372E-13 -1.11270612704E-13 -1.21962107649E-13 -1.33433397290E-13 -1.45730326298E-13 -1.58901238294E-13 -1.72997107725E-13 -1.88071678608E-13 -2.04181610477E-13 -2.21386631914E-13 -2.39749702059E-13 -2.59337180500E-13 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