Generated using Vanderbilt code, version 7 3 2 Author: P. Giannozzi Generation date: 6 11 2001 Cr PW91 with s and p semicore states in valence - rinner = 1.0 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.60000000000 -5.43744608900 3P 3 1 6.00 10.00000000000 1.60000000000 -3.34238717500 4S 4 0 1.00 10.00000000000 1.60000000000 -0.29755903400 4P 4 1 0.00 10.00000000000 1.60000000000 -0.07562495500 3D 3 2 5.00 10.00000000000 1.60000000000 -0.21827420600 0 Version Number Cr Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 14.00000000000 Z valence -173.50122240200 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 875 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 1.00 4P 1 0.00 3D 2 5.00 0.00000000000E+00 1.76545037833E-06 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-5.07321938368E-02 -3.14554271143E-02 -1.60597297439E-02 -5.21822412932E-03 -1.87085978694E-04 1.69151540260E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 2 Beta L 583 0.00000000000E+00 2.00841053283E-17 -1.33715724679E-11 -1.23177330953E-11 -1.26877452883E-11 -1.29202208568E-11 -1.31684040893E-11 -1.34166157071E-11 -1.36657505205E-11 -1.39150276484E-11 -1.41637251424E-11 -1.44110886011E-11 -1.46562276589E-11 -1.48982765426E-11 -1.51361564486E-11 -1.53688288334E-11 -1.55950637470E-11 -1.58136106076E-11 -1.60230675875E-11 -1.62219164780E-11 -1.64084878178E-11 -1.65811802529E-11 -1.67379653165E-11 -1.68768451310E-11 -1.69956417677E-11 -1.70920857239E-11 -1.71634267275E-11 -1.72074952497E-11 -1.72204456178E-11 -1.72001795385E-11 -1.71428794874E-11 -1.70447225858E-11 -1.69028887052E-11 -1.67117243468E-11 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4.48549170876E-10 4.81824964175E-10 5.17221867517E-10 5.54861177773E-10 5.94875780126E-10 6.37422967618E-10 6.82615610173E-10 7.30645793787E-10 7.81651698671E-10 8.35814253534E-10 8.93330856164E-10 9.54368797762E-10 1.01915343611E-09 1.08788970240E-09 1.16081053844E-09 1.23815438933E-09 1.32016530034E-09 1.40713195749E-09 1.49931292850E-09 1.59701615886E-09 1.70057571978E-09 1.81027290120E-09 1.92651677624E-09 2.04963164530E-09 2.18001898336E-09 2.31810778745E-09 2.46431269003E-09 2.61908318654E-09 2.78292772005E-09 2.95632662795E-09 3.13984152088E-09 3.33401012156E-09 3.53944904605E-09 3.75678968826E-09 3.98666279919E-09 4.22982584671E-09 4.48694247132E-09 4.75884154289E-09 5.04633711909E-09 5.35027232068E-09 5.67157700992E-09 6.01118601402E-09 6.37014463732E-09 6.74949280073E-09 7.15037651485E-09 7.57393072015E-09 8.02147713295E-09 8.49428205851E-09 8.99374820959E-09 9.52132809688E-09 1.00785736998E-08 1.06671014484E-08 1.12886334725E-08 1.19449389002E-08 1.26379911963E-08 1.33696780996E-08 1.41422126502E-08 1.49577684066E-08 1.58187161560E-08 1.67274662546E-08 1.76866909033E-08 1.86990723968E-08 1.97675183913E-08 2.08950854861E-08 2.20849358015E-08 2.33404722916E-08 2.46652320594E-08 2.60629800710E-08 2.75376640820E-08 2.90933631768E-08 3.07345546380E-08 3.24658190700E-08 3.42919283716E-08 3.62181364740E-08 3.82497155756E-08 4.03923646920E-08 4.26520978366E-08 4.50351567947E-08 4.75482212131E-08 5.01982068778E-08 5.29925203543E-08 5.59388565434E-08 5.90454121586E-08 6.23207350796E-08 6.57739104292E-08 6.94143642950E-08 7.32522500039E-08 7.72980146075E-08 8.15628952838E-08 8.60584300229E-08 9.07970884892E-08 9.57918215224E-08 1.01056246560E-07 1.06604795581E-07 1.12452617396E-07 1.18615643108E-07 1.25110714289E-07 1.31955452451E-07 1.39168596349E-07 1.46769583466E-07 1.54779240340E-07 1.63219143848E-07 1.72112325045E-07 1.81482757533E-07 1.91355818457E-07 2.01758294524E-07 2.12718204989E-07 2.24265217410E-07 2.36430478994E-07 2.49246721381E-07 2.62748592612E-07 2.76972376328E-07 2.91956279117E-07 3.07740777674E-07 3.24368130186E-07 3.41882964183E-07 3.60332425643E-07 3.79765903114E-07 4.00235443847E-07 4.21795928141E-07 4.44505030796E-07 4.68423565148E-07 4.93615349278E-07 5.20147972986E-07 5.48091730677E-07 5.77521951581E-07 6.08516566071E-07 6.41158398687E-07 6.75534517575E-07 7.11736204757E-07 7.49860255111E-07 7.90007668958E-07 8.32285382843E-07 8.76805987414E-07 9.23687193044E-07 9.73054163929E-07 1.02503736799E-06 1.07977521763E-06 1.13741233268E-06 1.19810199059E-06 1.26200452648E-06 1.32928960139E-06 1.40013517573E-06 1.47472853743E-06 1.55326720631E-06 1.63595881619E-06 1.72302189984E-06 1.81468652325E-06 1.91119465614E-06 2.01280120026E-06 2.11977432866E-06 2.23239611664E-06 2.35096372397E-06 2.47578959257E-06 2.60720296026E-06 2.74554944156E-06 2.89119425748E-06 3.04452011692E-06 3.20593115844E-06 3.37585127854E-06 3.55472841401E-06 3.74303206401E-06 3.94125783700E-06 4.14992651535E-06 4.36958584824E-06 4.60081349062E-06 4.84421607000E-06 5.10043253323E-06 5.37013576059E-06 5.65403261738E-06 5.95286813929E-06 6.26742570937E-06 6.59853061186E-06 6.94704931359E-06 7.31389641124E-06 7.70003150800E-06 8.10646729671E-06 8.53426680303E-06 8.98454974597E-06 9.45849569193E-06 9.95734351030E-06 1.04823987375E-05 1.10350341443E-05 1.16166947921E-05 1.22289015075E-05 1.28732535347E-05 1.35514350956E-05 1.42652180218E-05 1.50164656493E-05 1.58071408216E-05 1.66393069666E-05 1.75151366917E-05 1.84369153065E-05 1.94070482428E-05 2.04280654936E-05 2.15026310378E-05 2.26335461616E-05 2.38237599002E-05 2.50763733325E-05 2.63946529713E-05 2.77820322490E-05 2.92421258825E-05 3.07787373544E-05 3.23958672551E-05 3.40977274673E-05 3.58887470828E-05 3.77735879166E-05 3.97571556972E-05 4.18446102108E-05 4.40413820143E-05 4.63531844772E-05 4.87860293139E-05 5.13462418634E-05 5.40404762198E-05 5.68757367176E-05 5.98593880398E-05 6.29991843523E-05 6.63032804745E-05 6.97802557307E-05 7.34391420223E-05 7.72894357401E-05 8.13411308970E-05 8.56047448610E-05 9.00913365268E-05 9.48125496109E-05 9.97806252947E-05 1.05008449960E-04 1.10509577150E-04 1.16298266665E-04 1.22389521113E-04 1.28799125394E-04 1.35543683482E-04 1.42640665687E-04 1.50108450723E-04 1.57966373746E-04 1.66234774263E-04 1.74935053049E-04 1.84089719068E-04 1.93722456362E-04 2.03858178388E-04 2.14523091408E-04 2.25744767777E-04 2.37552207652E-04 2.49975922235E-04 2.63048003899E-04 2.76802213987E-04 2.91274064533E-04 3.06500911579E-04 3.22522050198E-04 3.39378813010E-04 3.57114677425E-04 3.75775372825E-04 3.95409004476E-04 4.16066163709E-04 4.37800069131E-04 4.60666693099E-04 4.84724905766E-04 5.10036625283E-04 5.36666975602E-04 5.64684449506E-04 5.94161077185E-04 6.25172619787E-04 6.57798748943E-04 6.92123251674E-04 7.28234248016E-04 7.66224397490E-04 8.06191146882E-04 8.48236970620E-04 8.92469616805E-04 9.39002399150E-04 9.87954456091E-04 1.03945106707E-03 1.09362395401E-03 1.15061161388E-03 1.21055966763E-03 1.27362120698E-03 1.33995719887E-03 1.40973685048E-03 1.48313807036E-03 1.56034786257E-03 1.64156282497E-03 1.72698960888E-03 1.81684543784E-03 1.91135863771E-03 2.01076919556E-03 2.11532934385E-03 2.22530417425E-03 2.34097229016E-03 2.46262646906E-03 2.59057438431E-03 2.72513933466E-03 2.86666103866E-03 3.01549643067E-03 3.17202053652E-03 3.33662734849E-03 3.50973078617E-03 3.69176564514E-03 3.88318867292E-03 4.08447959729E-03 4.29614228533E-03 4.51870591170E-03 4.75272619206E-03 4.99878668029E-03 5.25750010832E-03 5.52950980972E-03 5.81549118857E-03 6.11615326240E-03 6.43224027251E-03 6.76453337036E-03 7.11385237499E-03 7.48105759998E-03 7.86705177845E-03 8.27278204648E-03 8.69924205155E-03 9.14747407167E-03 9.61857135130E-03 1.01136803700E-02 1.06340033863E-02 1.11808009068E-02 1.17553943973E-02 1.23591690206E-02 1.29935764939E-02 1.36601381018E-02 1.43604477427E-02 1.50961751686E-02 1.58690692927E-02 1.66809616402E-02 1.75337698880E-02 1.84295016027E-02 1.93702579709E-02 2.03582378072E-02 2.13957415585E-02 2.24851755082E-02 2.36290560659E-02 2.48300141973E-02 2.60907999672E-02 2.74142871729E-02 2.88034781639E-02 3.02615086654E-02 3.17916527781E-02 3.33973280565E-02 3.50821006389E-02 3.68496905146E-02 3.87039767657E-02 4.06490029493E-02 4.26889824623E-02 4.48283039155E-02 4.70715365167E-02 4.94234354634E-02 5.18889471941E-02 5.44732146323E-02 5.71815822942E-02 6.00196012118E-02 6.29930337177E-02 6.61078579398E-02 6.93702720592E-02 7.27866981500E-02 7.63637857380E-02 8.01084147266E-02 8.40276979580E-02 8.81289829771E-02 9.24198532447E-02 9.69081283929E-02 1.01601863731E-01 1.06509348506E-01 1.11639103312E-01 1.16999875861E-01 1.22600635651E-01 1.28450566812E-01 1.34559059311E-01 1.40935698136E-01 1.47590250445E-01 1.54532650188E-01 1.61772980314E-01 1.69321452026E-01 1.77188380942E-01 1.85384160017E-01 1.93919228492E-01 2.02804037190E-01 2.12049009190E-01 2.21664495939E-01 2.31660728286E-01 2.42047761896E-01 2.52835416986E-01 2.64033211493E-01 2.75650287522E-01 2.87695330644E-01 3.00176480993E-01 3.13101236698E-01 3.26476347700E-01 3.40307701006E-01 3.54600195225E-01 3.69357605345E-01 3.84582435788E-01 4.00275762555E-01 4.16437062405E-01 4.33064030433E-01 4.50152383244E-01 4.67695649805E-01 4.85684947025E-01 5.04108742163E-01 5.22952599429E-01 5.42198912942E-01 5.61826623603E-01 5.81810922475E-01 6.02122938278E-01 6.22729411870E-01 6.43592356666E-01 6.64668706301E-01 6.85909951627E-01 7.07261766779E-01 7.28663628323E-01 7.50048427554E-01 7.71342080967E-01 7.92463140003E-01 8.13322406123E-01 8.33822553492E-01 8.53857767117E-01 8.73313399445E-01 8.92065655675E-01 9.09981312421E-01 9.26917481409E-01 9.42721425621E-01 9.57230441661E-01 9.70271817841E-01 9.81662884466E-01 9.91211169406E-01 9.98714675929E-01 1.00396230195E+00 1.00673441761E+00 1.00680362553E+00 1.00393572213E+00 9.97890888071E-01 9.88425128632E-01 9.75291994028E-01 9.58244603552E-01 9.37038003753E-01 9.11431886506E-01 8.81193696617E-01 8.46102153585E-01 8.05951215519E-01 7.60554505031E-01 7.09750219734E-01 6.53406538796E-01 5.91427537145E-01 5.23759605566E-01 4.50398368321E-01 3.71396077528E-01 2.86869445785E-01 1.97007865154E-01 1.02081933953E-01 2.45219233260E-03 -1.01422067302E-01 -2.08974079308E-01 -3.19521183380E-01 -4.32256955038E-01 -5.46244200341E-01 -6.60409184321E-01 -7.73537539271E-01 -8.84272375366E-01 -9.91115213173E-01 -1.09243045641E+00 -1.18645424550E+00 -1.27130865824E+00 -1.34502237603E+00 -1.40555909217E+00 -1.45085512483E+00 -1.47886789825E+00 -1.48763717913E+00 -1.47536121082E+00 -1.44049016479E+00 -1.38183965277E+00 -1.29872740519E+00 -1.19113665436E+00 -1.05991026845E+00 -9.06980323337E-01 -7.35638556591E-01 -5.50854563164E-01 -3.59730696129E-01 -1.92101330057E-01 -6.55470975172E-02 -4.20597192799E-03 2.84176427247E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 5.63226337289E-01 1 2 1.05539685045E+00 2 2 2.69596955450E+00 3 3 1.52650834920E+01 3 4 2.06160509042E+01 4 4 2.72753734909E+01 5 5 9.49707499718E+01 5 6 -9.44737721899E+01 6 6 9.38724055265E+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)) -1.04508952827E-01 Q_int 0.00000000000E+00 -2.15625787196E-11 -8.77309440328E-11 -2.00792841863E-10 -3.63127714421E-10 -5.77210080905E-10 -8.45613038523E-10 -1.17101188803E-09 -1.55618788813E-09 -2.00403214331E-09 -2.51754962968E-09 -3.09986336373E-09 -3.75421871898E-09 -4.48398789562E-09 -5.29267454862E-09 -6.18391857975E-09 -7.16150109924E-09 -8.22934956306E-09 -9.39154309190E-09 -1.06523179782E-08 -1.20160733879E-08 -1.34873772634E-08 -1.50709724353E-08 -1.67717829494E-08 -1.85949206173E-08 -2.05456917981E-08 -2.26296044189E-08 -2.48523752424E-08 -2.72199373918E-08 -2.97384481389E-08 -3.24142969678E-08 -3.52541139218E-08 -3.82647782436E-08 -4.14534273202E-08 -4.48274659411E-08 -4.83945758827E-08 -5.21627258292E-08 -5.61401816418E-08 -6.03355169882E-08 -6.47576243456E-08 -6.94157263894E-08 -7.43193877817E-08 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