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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3P 3 1 6.00 0.00000000000 1.40000000000 -7.86402282700 3D 3 2 10.00 0.00000000000 1.80000000000 -2.01816922200 4S 4 0 2.00 0.00000000000 1.80000000000 -1.20261914400 4P 4 1 0.00 0.00000000000 1.40000000000 -0.66530081900 0 Version Number Ga Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 19.00000000000 Z valence -414.33858234800 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 871 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3P 1 6.00 3D 2 10.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 1.36680029290E-06 2.75696412929E-06 4.17089087632E-06 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-8.31342829792E-03 -8.74056750273E-03 -9.18939430057E-03 -9.66098730859E-03 -1.01564768717E-02 -1.06770471949E-02 -1.12239389028E-02 -1.17984513432E-02 -1.24019453161E-02 -1.30358454610E-02 -1.37016433570E-02 -1.44009000199E-02 -1.51352489502E-02 -1.59063992055E-02 -1.67161383931E-02 -1.75663359818E-02 -1.84589464626E-02 -1.93960127794E-02 -2.03796698854E-02 -2.14121480731E-02 -2.24957768657E-02 -2.36329884325E-02 -2.48263215909E-02 -2.60784255990E-02 -2.73920638787E-02 -2.87701181911E-02 -3.02155924760E-02 -3.17316168837E-02 -3.33214518599E-02 -3.49884919451E-02 -3.67362702760E-02 -3.85684618594E-02 -4.04888881018E-02 -4.25015202758E-02 -4.46104834478E-02 -4.68200599013E-02 -4.91346927309E-02 -5.15589889224E-02 -5.40977224838E-02 -5.67558369628E-02 -5.95384480123E-02 -6.24508451792E-02 -6.54984936561E-02 -6.86870350758E-02 -7.20222882935E-02 -7.55102488350E-02 -7.91570884069E-02 -8.29691528458E-02 -8.69529596173E-02 -9.11151944554E-02 -9.54627061200E-02 -1.00002500808E-01 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-7.18636173705E-01 -7.31785712888E-01 -7.44136564294E-01 -7.55586519755E-01 -7.66029552175E-01 -7.75356319616E-01 -7.83454770297E-01 -7.90210888533E-01 -7.95509565159E-01 -7.99235629479E-01 -8.01275030216E-01 -8.01516198096E-01 -7.99851576172E-01 -7.96179345865E-01 -7.90405338109E-01 -7.82445134468E-01 -7.72226363906E-01 -7.59691168945E-01 -7.44798849076E-01 -7.27528634473E-01 -7.07882583337E-01 -6.85888535305E-01 -6.61603089904E-01 -6.35114515487E-01 -6.06545526488E-01 -5.76055797677E-01 -5.43844114440E-01 -5.10149983258E-01 -4.75254552857E-01 -4.39480621143E-01 -4.03191524522E-01 -3.66788630116E-01 -3.30707179017E-01 -2.95410153408E-01 -2.61379874770E-01 -2.29106994146E-01 -1.99076560762E-01 -1.71750883722E-01 -1.47548919478E-01 -1.26822038219E-01 -1.09826088939E-01 -9.66899013333E-02 -8.73805360101E-02 -8.16659500743E-02 -7.90760813960E-02 -7.88639013591E-02 -7.99685444882E-02 -8.09834163272E-02 -8.01330094579E-02 -7.52632238068E-02 -6.38510796315E-02 -4.30409858854E-02 -9.71593135779E-03 3.93868424887E-02 1.07505279836E-01 1.97616332979E-01 3.12124091290E-01 4.52464426683E-01 6.18623033257E-01 8.08572184704E-01 1.01764528611E+00 1.23788991873E+00 1.45747262469E+00 1.66025679885E+00 1.82574452611E+00 1.92967237361E+00 1.94569070120E+00 1.84875037762E+00 1.62109298917E+00 1.26207957889E+00 8.03891786510E-01 3.32980458252E-01 4.55047367619E-02 -2.46079306106E-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 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 6.28954271750E-01 1 2 3.75811930771E+00 2 2 -2.29573011994E+00 3 3 -2.92418508747E+00 3 4 -6.22112243627E+00 4 4 1.47792858505E+01 5 5 7.86207343377E+01 5 6 -9.05308130484E+01 6 6 1.03922980692E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.25000000000E+00 2 1.25000000000E+00 3 1.25000000000E+00 4 1.25000000000E+00 5 1.25000000000E+00 1 1 0 i j (l(j)) -6.40846703349E-01 Q_int 0.00000000000E+00 6.46553568683E-13 2.63061091491E-12 6.02077006040E-12 1.08883785367E-11 1.73076347553E-11 2.53556929853E-11 3.51127720645E-11 4.66622679755E-11 6.00908704206E-11 7.54886835374E-11 9.29493508976E-11 1.12570184941E-10 1.34452300998E-10 1.58700756061E-10 1.85424692473E-10 2.14737486704E-10 2.46756903389E-10 2.81605254815E-10 3.19409566054E-10 3.60301745921E-10 4.04418763979E-10 4.51902833793E-10 5.02901602651E-10 5.57568347975E-10 6.16062180669E-10 6.78548255623E-10 7.45197989649E-10 8.16189287081E-10 8.91706773327E-10 9.71942036641E-10 1.05709387840E-09 1.14736857220E-09 1.24298013202E-09 1.34415058986E-09 1.45111028315E-09 1.56409815213E-09 1.68336204788E-09 1.80915905095E-09 1.94175580134E-09 2.08142883994E-09 2.22846496204E-09 2.38316158313E-09 2.54582711764E-09 2.71678137085E-09 2.89635594459E-09 3.08489465715E-09 3.28275397781E-09 3.49030347674E-09 3.70792629046E-09 3.93601960373E-09 4.17499514821E-09 4.42527971862E-09 4.68731570686E-09 4.96156165489E-09 5.24849282688E-09 5.54860180135E-09 5.86239908403E-09 6.19041374202E-09 6.53319406026E-09 6.89130822072E-09 7.26534500545E-09 7.65591452406E-09 8.06364896663E-09 8.48920338285E-09 8.93325648833E-09 9.39651149904E-09 9.87969699482E-09 1.03835678130E-08 1.09089059730E-08 1.14565216335E-08 1.20272540826E-08 1.26219727626E-08 1.32415783303E-08 1.38870037548E-08 1.45592154523E-08 1.52592144621E-08 1.59880376616E-08 1.67467590253E-08 1.75364909266E-08 1.83583854848E-08 1.92136359595E-08 2.01034781933E-08 2.10291921045E-08 2.19921032315E-08 2.29935843314E-08 2.40350570339E-08 2.51179935522E-08 2.62439184543E-08 2.74144104950E-08 2.86311045116E-08 2.98956933859E-08 3.12099300739E-08 3.25756297064E-08 3.39946717615E-08 3.54690023139E-08 3.70006363611E-08 3.85916602310E-08 4.02442340726E-08 4.19605944337E-08 4.37430569267E-08 4.55940189887E-08 4.75159627359E-08 4.95114579172E-08 5.15831649708E-08 5.37338381863E-08 5.59663289761E-08 5.82835892611E-08 6.06886749726E-08 6.31847496767E-08 6.57750883229E-08 6.84630811242E-08 7.12522375701E-08 7.41461905795E-08 7.71487007972E-08 8.02636610390E-08 8.34951008908E-08 8.68471914673E-08 9.03242503347E-08 9.39307466044E-08 9.76713062031E-08 1.01550717324E-07 1.05573936070E-07 1.09746092287E-07 1.14072495603E-07 1.18558641675E-07 1.23210218652E-07 1.28033113863E-07 1.33033420732E-07 1.38217445937E-07 1.43591716811E-07 1.49162989011E-07 1.54938254432E-07 1.60924749416E-07 1.67129963229E-07 1.73561646840E-07 1.80227821998E-07 1.87136790627E-07 1.94297144542E-07 2.01717775506E-07 2.09407885624E-07 2.17376998110E-07 2.25634968414E-07 2.34191995741E-07 2.43058634962E-07 2.52245808942E-07 2.61764821290E-07 2.71627369549E-07 2.81845558843E-07 2.92431915996E-07 3.03399404133E-07 3.14761437794E-07 3.26531898560E-07 3.38725151222E-07 3.51356060513E-07 3.64440008408E-07 3.77992912027E-07 3.92031242151E-07 4.06572042386E-07 4.21632948972E-07 4.37232211290E-07 4.53388713068E-07 4.70121994321E-07 4.87452274043E-07 5.05400473687E-07 5.23988241452E-07 5.43237977400E-07 5.63172859449E-07 5.83816870258E-07 6.05194825029E-07 6.27332400279E-07 6.50256163596E-07 6.73993604420E-07 6.98573165881E-07 7.24024277740E-07 7.50377390457E-07 7.77664010429E-07 8.05916736449E-07 8.35169297411E-07 8.65456591314E-07 8.96814725607E-07 9.29281058919E-07 9.62894244229E-07 9.97694273508E-07 1.03372252391E-06 1.07102180552E-06 1.10963641081E-06 1.14961216567E-06 1.19099648234E-06 1.23383841404E-06 1.27818871151E-06 1.32409988155E-06 1.37162624745E-06 1.42082401159E-06 1.47175132015E-06 1.52446833001E-06 1.57903727802E-06 1.63552255253E-06 1.69399076747E-06 1.75451083892E-06 1.81715406426E-06 1.88199420414E-06 1.94910756712E-06 2.01857309728E-06 2.09047246483E-06 2.16489015975E-06 2.24191358869E-06 2.32163317516E-06 2.40414246310E-06 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