Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 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 4S 4 0 2.00 0.00000000000 1.80000000000 -4.93266080200 4P 4 1 6.00 0.00000000000 2.00000000000 -3.02424813200 4D 4 2 4.00 0.00000000000 2.20000000000 -0.42622194000 5S 5 0 2.00 0.00000000000 1.80000000000 -0.37343490200 5P 5 1 0.00 0.00000000000 2.00000000000 -0.11385107100 0 Version Number Mo Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 14.00000000000 Z valence -138.59287832200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 889 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 4.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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7.95085208444E-05 8.36632694064E-05 8.80348347717E-05 9.26345161662E-05 9.74742004709E-05 1.02566392414E-04 1.07924246537E-04 1.13561603032E-04 1.19493020037E-04 1.25733813416E-04 1.32300094342E-04 1.39208811700E-04 1.46477795279E-04 1.54125800440E-04 1.62172556441E-04 1.70638818358E-04 1.79546418405E-04 1.88918320014E-04 1.98778683016E-04 2.09152915560E-04 2.20067748287E-04 2.31551295608E-04 2.43633130848E-04 2.56344360624E-04 2.69717704068E-04 2.83787574242E-04 2.98590169196E-04 3.14163559795E-04 3.30547790253E-04 3.47784973772E-04 3.65919408528E-04 3.84997678789E-04 4.05068780938E-04 4.26184244037E-04 4.48398260095E-04 4.71767820217E-04 4.96352860533E-04 5.22216408106E-04 5.49424747593E-04 5.78047579037E-04 6.08158197339E-04 6.39833675790E-04 6.73155059697E-04 7.08207566160E-04 7.45080797221E-04 7.83868971262E-04 8.24671141889E-04 8.67591463294E-04 9.12739431906E-04 9.60230170661E-04 1.01018470897E-03 1.06273027777E-03 1.11800063562E-03 1.17613638312E-03 1.23728532517E-03 1.30160281994E-03 1.36925216548E-03 1.44040500720E-03 1.51524173872E-03 1.59395196015E-03 1.67673493054E-03 1.76380004745E-03 1.85536736393E-03 1.95166811176E-03 2.05294526253E-03 2.15945411200E-03 2.27146288414E-03 2.38925338598E-03 2.51312166736E-03 2.64337872242E-03 2.78035124482E-03 2.92438237319E-03 3.07583251488E-03 3.23508018868E-03 3.40252290159E-03 3.57857808144E-03 3.76368404220E-03 3.95830098869E-03 4.16291208784E-03 4.37802455433E-03 4.60417082955E-03 4.84190976278E-03 5.09182788794E-03 5.35454073735E-03 5.63069420384E-03 5.92096598378E-03 6.22606706732E-03 6.54674329003E-03 6.88377696744E-03 7.23798857573E-03 7.61023851295E-03 8.00142894114E-03 8.41250568553E-03 8.84446020934E-03 9.29833169697E-03 9.77520917805E-03 1.02762337444E-02 1.08026008808E-02 1.13555628373E-02 1.19364311031E-02 1.25465789981E-02 1.31874443045E-02 1.38605320148E-02 1.45674171922E-02 1.53097478583E-02 1.60892480588E-02 1.69077209192E-02 1.77670519043E-02 1.86692120461E-02 1.96162613714E-02 2.06103523223E-02 2.16537333180E-02 2.27487523686E-02 2.38978607615E-02 2.51036168217E-02 2.63686897364E-02 2.76958634153E-02 2.90880404203E-02 3.05482458829E-02 3.20796315379E-02 3.36854795986E-02 3.53692068583E-02 3.71343684951E-02 3.89846620986E-02 4.09239314075E-02 4.29561701307E-02 4.50855255017E-02 4.73163018447E-02 4.96529637638E-02 5.21001393580E-02 5.46626228927E-02 5.73453774841E-02 6.01535370970E-02 6.30924084613E-02 6.61674722486E-02 6.93843839268E-02 7.27489738436E-02 7.62672468228E-02 7.99453807756E-02 8.37897246785E-02 8.78067954700E-02 9.20032738919E-02 9.63859993042E-02 1.00961962965E-01 1.05738300186E-01 1.10722280583E-01 1.15921296987E-01 1.21342852065E-01 1.26994543259E-01 1.32884045176E-01 1.39019089784E-01 1.45407443680E-01 1.52056882797E-01 1.58975163663E-01 1.66169991585E-01 1.73648984926E-01 1.81419635760E-01 1.89489266029E-01 1.97864979445E-01 2.06553608477E-01 2.15561656064E-01 2.24895232218E-01 2.34559984287E-01 2.44561021610E-01 2.54902833124E-01 2.65589198519E-01 2.76623091801E-01 2.88006577562E-01 2.99740699011E-01 3.11825358040E-01 3.24259186389E-01 3.37039408271E-01 3.50161693482E-01 3.63620001612E-01 3.77406416239E-01 3.91510970054E-01 4.05921459775E-01 4.20623251955E-01 4.35599078990E-01 4.50828826073E-01 4.66289309447E-01 4.81954046163E-01 4.97793016593E-01 5.13772420130E-01 5.29854425518E-01 5.45996916997E-01 5.62153238090E-01 5.78271934721E-01 5.94296500333E-01 6.10165125094E-01 6.25810452907E-01 6.41159348897E-01 6.56132682195E-01 6.70645127425E-01 6.84604990905E-01 6.97914066027E-01 7.10467524802E-01 7.22153851507E-01 7.32854826392E-01 7.42445566904E-01 7.50794635260E-01 7.57764221773E-01 7.63210413296E-01 7.66983557946E-01 7.68928736338E-01 7.68886351670E-01 7.66692849563E-01 7.62181580958E-01 7.55183819134E-01 7.45529944295E-01 7.33050806672E-01 7.17579280658E-01 6.98952019686E-01 6.77011422467E-01 6.51607817751E-01 6.22601874493E-01 5.89867240523E-01 5.53293410862E-01 5.12788822326E-01 4.68284167424E-01 4.19735915396E-01 3.67130021711E-01 3.10485802211E-01 2.49859938488E-01 1.85350574580E-01 1.17101453870E-01 4.53060355141E-02 -2.97884821901E-02 -1.07877317335E-01 -1.88594537699E-01 -2.71509886606E-01 -3.56126131794E-01 -4.41877085395E-01 -5.28126461736E-01 -6.14167759149E-01 -6.99225373341E-01 -7.82457171586E-01 -8.62958780253E-01 -9.39769862549E-01 -1.01188268835E+00 -1.07825332339E+00 -1.13781579181E+00 -1.18949959050E+00 -1.23225095888E+00 -1.26505832833E+00 -1.28698239241E+00 -1.29719124702E+00 -1.29500104712E+00 -1.27992260452E+00 -1.25171430723E+00 -1.21044165873E+00 -1.15654361132E+00 -1.09090567635E+00 -1.01493952705E+00 -9.30668433596E-01 -8.41491362324E-01 -7.46019070743E-01 -6.46313500943E-01 -5.44525283405E-01 -4.43126129420E-01 -3.44894347323E-01 -2.52873770005E-01 -1.70314002662E-01 -1.00568156130E-01 -4.69571077115E-02 -1.25518576173E-02 -5.17115783528E-05 4.09065031652E-05 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 1.17570560878E+00 1 2 4.34790674159E-01 2 2 1.57615939839E+00 3 3 1.22647307957E+01 3 4 1.49145545402E+01 4 4 1.92464591334E+01 5 5 4.38964874057E+01 5 6 -2.29039977177E+01 6 6 1.22151676130E+01 6 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)) -2.45246734276E-01 Q_int 0.00000000000E+00 -5.71060500836E-12 -2.32345479136E-11 -5.31777123426E-11 -9.61702666483E-11 -1.52867559252E-10 -2.23951045847E-10 -3.10129249586E-10 -4.12138755388E-10 -5.30745239592E-10 -6.66744536150E-10 -8.20963740685E-10 -9.94262353694E-10 -1.18753346430E-09 -1.40170497594E-09 -1.63774087548E-09 -1.89664254728E-09 -2.17945013370E-09 -2.48724394381E-09 -2.82114591188E-09 -3.18232110735E-09 -3.57197929826E-09 -3.99137656980E-09 -4.44181699999E-09 -4.92465439456E-09 -5.44129408293E-09 -5.99319477752E-09 -6.58187049864E-09 -7.20889256714E-09 -7.87589166724E-09 -8.58455998195E-09 -9.33665340372E-09 -1.01339938227E-08 -1.09784714957E-08 -1.18720474981E-08 -1.28167562623E-08 -1.38147082048E-08 -1.48680924465E-08 -1.59791796272E-08 -1.71503248201E-08 -1.83839705475E-08 -1.96826499033E-08 -2.10489897842E-08 -2.24857142345E-08 -2.39956479081E-08 -2.55817196515E-08 -2.72469662130E-08 -2.89945360810E-08 -3.08276934568E-08 -3.27498223672E-08 -3.47644309199E-08 -3.68751557084E-08 -3.90857663708E-08 -4.14001703082E-08 -4.38224175674E-08 -4.63567058949E-08 -4.90073859671E-08 -5.17789668035E-08 -5.46761213683E-08 -5.77036923687E-08 -6.08666982541E-08 -6.41703394260E-08 -6.76200046640E-08 -7.12212777758E-08 -7.49799444795E-08 -7.89019995258E-08 -8.29936540684E-08 -8.72613432913E-08 -9.17117343021E-08 -9.63517343002E-08 -1.01188499030E-07 -1.06229441526E-07 -1.11482241169E-07 -1.16954853050E-07 -1.22655517661E-07 -1.28592770933E-07 -1.34775454607E-07 -1.41212726982E-07 -1.47914074026E-07 -1.54889320877E-07 -1.62148643744E-07 -1.69702582226E-07 -1.77562052050E-07 -1.85738358262E-07 -1.94243208866E-07 -2.03088728950E-07 -2.12287475290E-07 -2.21852451470E-07 -2.31797123525E-07 -2.42135436123E-07 -2.52881829318E-07 -2.64051255876E-07 -2.75659199211E-07 -2.87721691931E-07 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