Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 1 4 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 4S 4 0 2.00 0.00000000000 1.50000000000 -7.27487498300 4P 4 1 6.00 0.00000000000 1.50000000000 -4.59453496500 4D 4 2 10.00 0.00000000000 1.70000000000 -0.83552577500 5S 5 0 0.50 0.00000000000 1.50000000000 -0.56705074500 5P 5 1 0.00 0.00000000000 1.50000000000 -0.24577891300 0 Version Number Ag Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 19.00000000000 Z valence -295.21248450600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 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 10.00 5S 0 0.50 5P 1 0.00 0.00000000000E+00 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-2.00835661951E-09 -2.05034335310E-09 -2.09308216585E-09 -2.13603563087E-09 -2.17924385761E-09 -2.22300287305E-09 -2.26639646451E-09 -2.31048732181E-09 -2.35430918827E-09 -2.39816813427E-09 -2.44209329764E-09 -2.48555752614E-09 -2.52877685199E-09 -2.57153912414E-09 -2.61395628865E-09 -2.65531525980E-09 -2.69612364222E-09 -2.73556522336E-09 -2.77407840306E-09 -2.81109527507E-09 -2.84627717946E-09 -2.87973409666E-09 -2.91102955000E-09 -2.93969420001E-09 -2.96579345556E-09 -2.98874415720E-09 -3.00821241200E-09 -3.02363769343E-09 -3.03469070691E-09 -3.04152226413E-09 -3.04234521146E-09 -3.03763264020E-09 -3.02617325656E-09 -3.00789485761E-09 -2.98148831471E-09 -2.94649593077E-09 -2.90234065133E-09 -2.84702510489E-09 -2.78111438337E-09 -2.70238836422E-09 -2.61001887741E-09 -2.50309452696E-09 -2.37942361160E-09 -2.23877030329E-09 -2.07816755859E-09 -1.89717994776E-09 -1.69353920836E-09 -1.46389905229E-09 -1.20884261575E-09 -9.23689407362E-10 -6.06572152791E-10 -2.56148773076E-10 1.33905229959E-10 5.62294195676E-10 1.03645889328E-09 1.55741436572E-09 2.12992750128E-09 2.75931230878E-09 3.44900505783E-09 4.20451427587E-09 5.03119300405E-09 5.93429609355E-09 6.92188284200E-09 7.99886772170E-09 9.17335514978E-09 1.04534294685E-08 1.18474950325E-08 1.33649593680E-08 1.50156825953E-08 1.68098335838E-08 1.87603638348E-08 2.08774906803E-08 2.31792545222E-08 2.56739392740E-08 2.83820248749E-08 3.13190487219E-08 3.45022557993E-08 3.79536523079E-08 4.16920250525E-08 4.57417065790E-08 5.01270606753E-08 5.48742747914E-08 6.00145042183E-08 6.55739372490E-08 7.15913460713E-08 7.80995660126E-08 8.51364509579E-08 9.27499104498E-08 1.00976309425E-07 1.09871028169E-07 1.19485689151E-07 1.29873105717E-07 1.41099398348E-07 1.53225664427E-07 1.66327534111E-07 1.80477640428E-07 1.95759899714E-07 2.12264741102E-07 2.30085098304E-07 2.49326847687E-07 2.70100196457E-07 2.92523627841E-07 3.16733055052E-07 3.42858710444E-07 3.71058193502E-07 4.01491597084E-07 4.34331275281E-07 4.69772351773E-07 5.08008356010E-07 5.49268712888E-07 5.93781214250E-07 6.41801948173E-07 6.93613687508E-07 7.49498726494E-07 8.09784714022E-07 8.74814089858E-07 9.44953470988E-07 1.02060722398E-06 1.10220230114E-06 1.19020136359E-06 1.28510851995E-06 1.38745782030E-06 1.49783461457E-06 1.61686176071E-06 1.74521368666E-06 1.88361861727E-06 2.03285984924E-06 2.19378351946E-06 2.36729872396E-06 2.55438265674E-06 2.75610293938E-06 2.97358603042E-06 3.20807519327E-06 3.46087725158E-06 3.73343203025E-06 4.02727661498E-06 4.34404934360E-06 4.68556837852E-06 5.05372715051E-06 5.45061614785E-06 5.87846596370E-06 6.33967882893E-06 6.83686399997E-06 7.37280436453E-06 7.95051053634E-06 8.57325302266E-06 9.24449214141E-06 9.96804137106E-06 1.07479215314E-05 1.15885364756E-05 1.24945907287E-05 1.34711621562E-05 1.45237332247E-05 1.56581992407E-05 1.68808977812E-05 1.81986922286E-05 1.96189444356E-05 2.11496062947E-05 2.27992216242E-05 2.45770131762E-05 2.64929031923E-05 2.85575797585E-05 3.07825806338E-05 3.31802813260E-05 3.57640415955E-05 3.85482664249E-05 4.15484154797E-05 4.47811948754E-05 4.82645515086E-05 5.20178043139E-05 5.60618084540E-05 6.04189342919E-05 6.51133431028E-05 7.01709834878E-05 7.56198018185E-05 8.14898884193E-05 8.78136210764E-05 9.46258310490E-05 1.01963997521E-04 1.09868451512E-04 1.18382577351E-04 1.27553024228E-04 1.37430003363E-04 1.48067478197E-04 1.59523487815E-04 1.71860430195E-04 1.85145360334E-04 1.99450461159E-04 2.14853081711E-04 2.31436620461E-04 2.49290416818E-04 2.68510571627E-04 2.89200327251E-04 3.11470364328E-04 3.35439689159E-04 3.61235895995E-04 3.88995932222E-04 4.18866778165E-04 4.51005890458E-04 4.85582236007E-04 5.22776884078E-04 5.62783792930E-04 6.05810765977E-04 6.52080292223E-04 7.01830453738E-04 7.55316114617E-04 8.12809616082E-04 8.74602375070E-04 9.41005384164E-04 1.01235107843E-03 1.08899403697E-03 1.17131257891E-03 1.25970997201E-03 1.35461573086E-03 1.45648709139E-03 1.56581048461E-03 1.68310269680E-03 1.80891258672E-03 1.94382228646E-03 2.08844868150E-03 2.24344469006E-03 2.40950054895E-03 2.58734501830E-03 2.77774618060E-03 2.98151266212E-03 3.19949391170E-03 3.43258084395E-03 3.68170570161E-03 3.94784175624E-03 4.23200259533E-03 4.53524053500E-03 4.85864468723E-03 5.20333825486E-03 5.57047435841E-03 5.96123146714E-03 6.37680745559E-03 6.81841162729E-03 7.28725568302E-03 7.78454277518E-03 8.31145349449E-03 8.86913063035E-03 9.45865982472E-03 1.00810475966E-02 1.07371953594E-02 1.14278691069E-02 1.21536646296E-02 1.29149666299E-02 1.37119021818E-02 1.45442871763E-02 1.54115647283E-02 1.63127352884E-02 1.72462768340E-02 1.82100537236E-02 1.92012150351E-02 2.02160776338E-02 2.12499961789E-02 2.22972164418E-02 2.33507102799E-02 2.44019922059E-02 2.54409148070E-02 2.64554403537E-02 2.74313894427E-02 2.83521620156E-02 2.91984311122E-02 2.99478070540E-02 3.05744709288E-02 3.10487753130E-02 3.13368150316E-02 3.13999606458E-02 3.11943659827E-02 3.06704406166E-02 2.97722960470E-02 2.84371709303E-02 2.65948335234E-02 2.41669819380E-02 2.10666393628E-02 1.71975701223E-02 1.24537274231E-02 6.71875544749E-03 -1.34418703871E-04 -8.24388305541E-03 -1.77588736722E-02 -2.88397014300E-02 -4.16574152651E-02 -5.63931244148E-02 -7.32369114699E-02 -9.23862353645E-02 -1.14043717624E-01 -1.38414203293E-01 -1.65700944133E-01 -1.96100776867E-01 -2.29798117121E-01 -2.66957609498E-01 -3.07715254914E-01 -3.52167823949E-01 -4.00360404331E-01 -4.52271906458E-01 -5.07798416100E-01 -5.66734334000E-01 -6.28751286444E-01 -6.93374965067E-01 -7.59960140553E-01 -8.27664345363E-01 -8.95420976062E-01 -9.61912881596E-01 -1.02554797346E+00 -1.08443887597E+00 -1.13638929264E+00 -1.17889052560E+00 -1.20913242127E+00 -1.22403404663E+00 -1.22030042286E+00 -1.19451275775E+00 -1.14326064603E+00 -1.06332546660E+00 -9.51924533253E-01 -8.07024922076E-01 -6.27733741856E-01 -4.14767023295E-01 -1.70990759867E-01 9.79869817092E-02 3.83218089720E-01 6.71894104861E-01 9.47047063111E-01 1.18770752515E+00 1.36989718123E+00 1.46904821671E+00 1.46476535731E+00 1.34933732665E+00 1.14210055592E+00 1.17745756206E+00 4.61504252899E-01 3.03273998647E-02 -3.52855131292E-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 9 Number of nonzero Dij 1 1 -1.84216726488E+00 1 2 7.72903485875E-02 2 2 -1.18907898056E+00 3 3 3.01284050778E+00 3 4 -9.70049682217E+00 4 4 1.81000720949E+01 5 5 4.61627296368E+00 5 6 1.12135741158E+01 6 6 2.42439582621E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -4.44338070863E-01 Q_int 0.00000000000E+00 -1.05840439695E-17 -4.34147041140E-17 -1.00182027215E-16 -1.82676619703E-16 -2.92795155575E-16 -4.32546175615E-16 -6.04056193093E-16 -8.09576121877E-16 -1.05148804373E-15 -1.33231233243E-15 -1.65471515323E-15 -2.02151635724E-15 -2.43569779106E-15 -2.90041204353E-15 -3.41899165187E-15 -3.99495879152E-15 -4.63203547427E-15 -5.33415428155E-15 -6.10546966011E-15 -6.95036980973E-15 -7.87348919319E-15 -8.87972170108E-15 -9.97423450517E-15 -1.11624826360E-14 -1.24502243223E-14 -1.38435371313E-14 -1.53488349525E-14 -1.69728858660E-14 -1.87228309448E-14 -2.06062040359E-14 -2.26309525729E-14 -2.48054594722E-14 -2.71385661704E-14 -2.96395968597E-14 -3.23183839848E-14 -3.51852950659E-14 -3.82512609163E-14 -4.15278053265E-14 -4.50270762903E-14 -4.87618788536E-14 -5.27457096679E-14 -5.69927933376E-14 -6.15181206537E-14 -6.63374888100E-14 -7.14675437062E-14 -7.69258244425E-14 -8.27308101217E-14 -8.89019690757E-14 -9.54598106422E-14 -1.02425939623E-13 -1.09823113560E-13 -1.17675302982E-13 -1.26007754758E-13 -1.34847058743E-13 -1.44221217858E-13 -1.54159721799E-13 -1.64693624564E-13 -1.75855625973E-13 -1.87680157415E-13 -2.00203472018E-13 -2.13463739479E-13 -2.27501145794E-13 -2.42357998136E-13 -2.58078835151E-13 -2.74710542940E-13 -2.92302477044E-13 -3.10906590703E-13 -3.30577569751E-13 -3.51372974463E-13 -3.73353388711E-13 -3.96582576833E-13 -4.21127648568E-13 -4.47059232511E-13 -4.74451658503E-13 -5.03383149428E-13 -5.33936022884E-13 -5.66196903262E-13 -6.00256944737E-13 -6.36212065757E-13 -6.74163195611E-13 -7.14216533691E-13 -7.56483822110E-13 -8.01082632361E-13 -8.48136666730E-13 -8.97776075233E-13 -9.50137788865E-13 -1.00536587000E-12 -1.06361188083E-12 -1.12503527078E-12 -1.18980378381E-12 -1.25809388674E-12 -1.33009121957E-12 -1.40599106896E-12 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-2.31935474686E-11 -2.44148456274E-11 -2.56995961344E-11 -2.70510734006E-11 -2.84727202547E-11 -2.99681565916E-11 -3.15411884649E-11 -3.31958176457E-11 -3.49362516714E-11 -3.67669144110E-11 -3.86924571720E-11 -4.07177703768E-11 -4.28479958390E-11 -4.50885396686E-11 -4.74450858399E-11 -4.99236104555E-11 -5.25303967417E-11 -5.52720508132E-11 -5.81555182469E-11 -6.11881015059E-11 -6.43774782566E-11 -6.77317206266E-11 -7.12593154494E-11 -7.49691855484E-11 -7.88707121124E-11 -8.29737582183E-11 -8.72886935617E-11 -9.18264204546E-11 -9.65984011578E-11 -1.01616686614E-10 -1.06893946658E-10 -1.12443501769E-10 -1.18279356461E-10 -1.24416234380E-10 -1.30869615202E-10 -1.37655773425E-10 -1.44791819148E-10 -1.52295740946E-10 -1.60186450941E-10 -1.68483832180E-10 -1.77208788456E-10 -1.86383296670E-10 -1.96030461888E-10 -2.06174575215E-10 -2.16841174642E-10 -2.28057109015E-10 -2.39850605277E-10 -2.52251339166E-10 -2.65290509534E-10 -2.79000916482E-10 -2.93417043498E-10 -3.08575143810E-10 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