Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3D 3 2 10.00 10.00000000000 2.20000000000 -1.41383659307 4S 4 0 2.00 10.00000000000 2.20000000000 -0.66311417986 4P 4 1 1.00 10.00000000000 1.80000000000 -0.19248889800 0 Version Number Ga Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 13.00000000000 Z valence -177.90076526473 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 871 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3D 2 10.00 4S 0 2.00 4P 1 1.00 0.00000000000E+00 1.36680029290E-06 2.75696412929E-06 4.17089087632E-06 5.60898672780E-06 7.07166482084E-06 8.55934535454E-06 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-4.87503613868E-03 -5.12675139083E-03 -5.39135778734E-03 -5.66950638204E-03 -5.96188029846E-03 -6.26919624735E-03 -6.59220610856E-03 -6.93169851948E-03 -7.28850069894E-03 -7.66348006985E-03 -8.05754624750E-03 -8.47165289414E-03 -8.90679975095E-03 -9.36403469929E-03 -9.84445597429E-03 -1.03492143445E-02 -1.08795155249E-02 -1.14366225268E-02 -1.20218582105E-02 -1.26366078802E-02 -1.32823219638E-02 -1.39605188074E-02 -1.46727875437E-02 -1.54207910563E-02 -1.62062690736E-02 -1.70310412954E-02 -1.78970106668E-02 -1.88061666533E-02 -1.97605888664E-02 -2.07624502693E-02 -2.18140211318E-02 -2.29176724342E-02 -2.40758798471E-02 -2.52912274102E-02 -2.65664115426E-02 -2.79042449775E-02 -2.93076607762E-02 -3.07797163509E-02 -3.23235976590E-02 -3.39426231459E-02 -3.56402480286E-02 -3.74200682161E-02 -3.92858245303E-02 -4.12414065699E-02 -4.32908567648E-02 -4.54383740934E-02 -4.76883178678E-02 -5.00452111935E-02 -5.25137444479E-02 -5.50987781565E-02 -5.78053460140E-02 -6.06386573363E-02 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-5.58617552291E-01 -5.75806787340E-01 -5.93056405858E-01 -6.10320065586E-01 -6.27547194831E-01 -6.44682859455E-01 -6.61667645359E-01 -6.78437569866E-01 -6.94924017753E-01 -7.11053715743E-01 -7.26748742979E-01 -7.41926590214E-01 -7.56500270087E-01 -7.70378484669E-01 -7.83465862650E-01 -7.95663264169E-01 -8.06868171747E-01 -8.16975162467E-01 -8.25876480416E-01 -8.33462704574E-01 -8.39623528947E-01 -8.44248649163E-01 -8.47228770531E-01 -8.48456727944E-01 -8.47828729806E-01 -8.45245710952E-01 -8.40614801617E-01 -8.33850889839E-01 -8.24878276958E-01 -8.13632393161E-01 -8.00061561840E-01 -7.84128767980E-01 -7.65813402270E-01 -7.45112926275E-01 -7.22044403427E-01 -6.96645834793E-01 -6.68977213794E-01 -6.39121226315E-01 -6.07183487817E-01 -5.73292224956E-01 -5.37597277910E-01 -5.00268317947E-01 -4.61492147848E-01 -4.21468981051E-01 -3.80407577208E-01 -3.38519154189E-01 -2.96009994997E-01 -2.53072733450E-01 -2.09876326420E-01 -1.66554817241E-01 -1.23195059853E-01 -7.98237088138E-02 -3.63939048062E-02 7.22773705259E-03 5.12730219047E-02 9.60819184665E-02 1.42108825136E-01 1.89923759268E-01 2.40206519589E-01 2.93731561731E-01 3.51340960489E-01 4.13902554613E-01 4.82250087714E-01 5.57102048942E-01 6.38955913609E-01 7.27954791603E-01 8.23724099372E-01 9.25177016874E-01 1.03028923523E+00 1.13584613280E+00 1.23716917482E+00 1.32783335734E+00 1.39939413911E+00 1.44115086097E+00 1.43998446492E+00 1.38032060324E+00 1.24428526326E+00 1.01249715288E+00 7.65007570749E-01 5.14321613561E-01 2.79776860454E-01 9.24160897438E-02 3.87721123129E-03 -1.26647953850E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 1.94504759049E-01 1 2 2.20713515840E+00 2 2 -2.54696261141E+00 3 3 -5.90333530797E-01 3 4 2.75837891409E+00 4 4 -1.14103872174E+00 5 5 8.88005928972E+01 5 6 -9.26534757848E+01 6 6 9.65292842904E+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)) -6.11687779207E-01 Q_int 0.00000000000E+00 1.60286888622E-12 6.52153911504E-12 1.49260718272E-11 2.69933444681E-11 4.29073020942E-11 6.28592176239E-11 8.70479613436E-11 1.15680279995E-10 1.48971085776E-10 1.87143755611E-10 2.30430441029E-10 2.79072389050E-10 3.33320274438E-10 3.93434543735E-10 4.59685771475E-10 5.32355029015E-10 6.11734266416E-10 6.98126707834E-10 7.91847260890E-10 8.93222940503E-10 1.00259330771E-09 1.12031092395E-09 1.24674182143E-09 1.38226599004E-09 1.52727788148E-09 1.68218693111E-09 1.84741809825E-09 2.02341242547E-09 2.21062761760E-09 2.40953864109E-09 2.62063834450E-09 2.84443810079E-09 3.08146847220E-09 3.33227989852E-09 3.59744340951E-09 3.87755136240E-09 4.17321820520E-09 4.48508126693E-09 4.81380157548E-09 5.16006470421E-09 5.52458164821E-09 5.90808973136E-09 6.31135354511E-09 6.73516592017E-09 7.18034893227E-09 7.64775494314E-09 8.13826767793E-09 8.65280334031E-09 9.19231176671E-09 9.75777762078E-09 1.03502216298E-08 1.09707018640E-08 1.16203150614E-08 1.23001979978E-08 1.30115289055E-08 1.37555289415E-08 1.45334637064E-08 1.53466448172E-08 1.61964315345E-08 1.70842324461E-08 1.80115072105E-08 1.89797683602E-08 1.99905831681E-08 2.10455755795E-08 2.21464282111E-08 2.32948844194E-08 2.44927504418E-08 2.57418976121E-08 2.70442646529E-08 2.84018600480E-08 2.98167644981E-08 3.12911334607E-08 3.28271997797E-08 3.44272764061E-08 3.60937592127E-08 3.78291299080E-08 3.96359590507E-08 4.15169091693E-08 4.34747379899E-08 4.55123017769E-08 4.76325587893E-08 4.98385728573E-08 5.21335170838E-08 5.45206776735E-08 5.70034578958E-08 5.95853821856E-08 6.22701003859E-08 6.50613921384E-08 6.79631714260E-08 7.09794912740E-08 7.41145486134E-08 7.73726893140E-08 8.07584133918E-08 8.42763803972E-08 8.79314149904E-08 9.17285127101E-08 9.56728459427E-08 9.97697700979E-08 1.04024830000E-07 1.08443766498E-07 1.13032523310E-07 1.17797254098E-07 1.22744329797E-07 1.27880346189E-07 1.33212131744E-07 1.38746755737E-07 1.44491536634E-07 1.50454050788E-07 1.56642141413E-07 1.63063927891E-07 1.69727815385E-07 1.76642504795E-07 1.83817003054E-07 1.91260633785E-07 1.98983048321E-07 2.06994237112E-07 2.15304541524E-07 2.23924666050E-07 2.32865690939E-07 2.42139085268E-07 2.51756720459E-07 2.61730884274E-07 2.72074295285E-07 2.82800117848E-07 2.93921977600E-07 3.05453977486E-07 3.17410714343E-07 3.29807296057E-07 3.42659359315E-07 3.55983087974E-07 3.69795232057E-07 3.84113127413E-07 3.98954716057E-07 4.14338567212E-07 4.30283899073E-07 4.46810601339E-07 4.63939258504E-07 4.81691173971E-07 5.00088394991E-07 5.19153738464E-07 5.38910817636E-07 5.59384069713E-07 5.80598784439E-07 6.02581133652E-07 6.25358201865E-07 6.48958017906E-07 6.73409587652E-07 6.98742927887E-07 7.24989101339E-07 7.52180252921E-07 7.80349647228E-07 8.09531707328E-07 8.39762054891E-07 8.71077551708E-07 9.03516342644E-07 9.37117900068E-07 9.71923069825E-07 1.00797411879E-06 1.04531478408E-06 1.08399032393E-06 1.12404757035E-06 1.16553498363E-06 1.20850270866E-06 1.25300263323E-06 1.29908844837E-06 1.34681571070E-06 1.39624190701E-06 1.44742652102E-06 1.50043110246E-06 1.55531933855E-06 1.61215712787E-06 1.67101265691E-06 1.73195647914E-06 1.79506159686E-06 1.86040354589E-06 1.92806048314E-06 1.99811327722E-06 2.07064560217E-06 2.14574403445E-06 2.22349815322E-06 2.30400064412E-06 2.38734740663E-06 2.47363766509E-06 2.56297408359E-06 2.65546288478E-06 2.75121397284E-06 2.85034106060E-06 2.95296180111E-06 3.05919792370E-06 3.16917537476E-06 3.28302446335E-06 3.40088001182E-06 3.52288151162E-06 3.64917328453E-06 3.77990464930E-06 3.91523009423E-06 4.05530945548E-06 4.20030810168E-06 4.35039712480E-06 4.50575353766E-06 4.66656047813E-06 4.83300742047E-06 5.00529039387E-06 5.18361220852E-06 5.36818268947E-06 5.55921891850E-06 5.75694548436E-06 5.96159474154E-06 6.17340707797E-06 6.39263119194E-06 6.61952437848E-06 6.85435282564E-06 7.09739192088E-06 7.34892656801E-06 7.60925151506E-06 7.87867169328E-06 8.15750256793E-06 8.44607050095E-06 8.74471312618E-06 9.05377973741E-06 9.37363168973E-06 9.70464281465E-06 1.00471998494E-05 1.04017028810E-05 1.07685658057E-05 1.11482168034E-05 1.15410988296E-05 1.19476701230E-05 1.23684047312E-05 1.28037930536E-05 1.32543424042E-05 1.37205775921E-05 1.42030415226E-05 1.47022958194E-05 1.52189214666E-05 1.57535194739E-05 1.63067115641E-05 1.68791408835E-05 1.74714727374E-05 1.80843953501E-05 1.87186206511E-05 1.93748850874E-05 2.00539504647E-05 2.07566048156E-05 2.14836632989E-05 2.22359691281E-05 2.30143945327E-05 2.38198417507E-05 2.46532440560E-05 2.55155668203E-05 2.64078086102E-05 2.73310023228E-05 2.82862163583E-05 2.92745558334E-05 3.02971638349E-05 3.13552227162E-05 3.24499554370E-05 3.35826269485E-05 3.47545456253E-05 3.59670647450E-05 3.72215840181E-05 3.85195511690E-05 3.98624635702E-05 4.12518699309E-05 4.26893720424E-05 4.41766265822E-05 4.57153469778E-05 4.73073053330E-05 4.89543344183E-05 5.06583297275E-05 5.24212516033E-05 5.42451274322E-05 5.61320539134E-05 5.80841994021E-05 6.01038063309E-05 6.21931937102E-05 6.43547597115E-05 6.65909843363E-05 6.89044321713E-05 7.12977552350E-05 7.37736959172E-05 7.63350900137E-05 7.89848698613E-05 8.17260675735E-05 8.45618183818E-05 8.74953640846E-05 9.05300566086E-05 9.36693616835E-05 9.69168626357E-05 1.00276264303E-04 1.03751397076E-04 1.07346221064E-04 1.11064830399E-04 1.14911457671E-04 1.18890478508E-04 1.23006416293E-04 1.27263947038E-04 1.31667904399E-04 1.36223284861E-04 1.40935253068E-04 1.45809147328E-04 1.50850485287E-04 1.56064969766E-04 1.61458494787E-04 1.67037151778E-04 1.72807235958E-04 1.78775252923E-04 1.84947925417E-04 1.91332200316E-04 1.97935255803E-04 2.04764508762E-04 2.11827622380E-04 2.19132513973E-04 2.26687363027E-04 2.34500619473E-04 2.42581012189E-04 2.50937557741E-04 2.59579569360E-04 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