Generated using Andrea Dal Corso code (rrkj3) Author: Paolo Giannozzi Generation date: 16 Nov 2000 Zr PW91 4s2 4p6 4d0 RRKJ3 US with semicore states 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 4S 1 0 2.00 1.10000000000 2.00000000000 0.00000000000 4S 1 0 0.00 1.00000000000 2.00000000000 0.00000000000 4P 2 1 6.00 1.20000000000 2.00000000000 0.00000000000 4P 2 1 0.00 1.10000000000 2.00000000000 0.00000000000 4D 3 2 2.00 1.50000000000 2.00000000000 0.00000000000 4D 3 2 0.00 1.50000000000 2.00000000000 0.00000000000 0 Version Number Zr Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 12.00000000000 Z valence -92.10110838100 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 473 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 2.00 4.57890972218E-04 4.69482537367E-04 4.81367544385E-04 4.93553421787E-04 5.06047786145E-04 5.18858446842E-04 5.31993410959E-04 5.45460888276E-04 5.59269296404E-04 5.73427266048E-04 5.87943646400E-04 6.02827510670E-04 6.18088161758E-04 6.33735138068E-04 6.49778219469E-04 6.66227433409E-04 6.83093061182E-04 7.00385644356E-04 7.18115991356E-04 7.36295184228E-04 7.54934585558E-04 7.74045845579E-04 7.93640909452E-04 8.13732024728E-04 8.34331749008E-04 8.55452957792E-04 8.77108852521E-04 8.99312968836E-04 9.22079185031E-04 9.45421730733E-04 9.69355195793E-04 9.93894539406E-04 1.01905509946E-03 1.04485260212E-03 1.07130317168E-03 1.09842334059E-03 1.12623005984E-03 1.15474070954E-03 1.18397310978E-03 1.21394553175E-03 1.24467670920E-03 1.27618585010E-03 1.30849264871E-03 1.34161729782E-03 1.37558050141E-03 1.41040348759E-03 1.44610802187E-03 1.48271642074E-03 1.52025156563E-03 1.55873691724E-03 1.59819653017E-03 1.63865506795E-03 1.68013781849E-03 1.72267070987E-03 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3.07001663657E+01 2.79691780031E+01 2.49327634062E+01 2.16115282212E+01 1.80350650276E+01 1.42426744078E+01 1.02838875206E+01 6.21871557582E+00 2.11754387559E+00 -1.93941730024E+00 -5.86321433673E+00 -9.55785031808E+00 -1.29226789454E+01 -1.58555488285E+01 -1.82567251334E+01 -2.00335739898E+01 -2.11059399315E+01 -2.14120773757E+01 -2.09149138519E+01 -1.96083268118E+01 -1.75230105794E+01 -1.47314002679E+01 -1.13510127236E+01 -7.54547042310E+00 -3.52240480857E+00 4.72595024356E-01 4.16679850035E+00 7.27663022413E+00 9.53092001720E+00 1.06999970645E+01 1.06217883224E+01 9.23234074374E+00 6.59913133431E+00 2.95480214450E+00 -1.27117930751E+00 -5.42649826472E+00 -8.61731892938E+00 -9.72491975984E+00 -7.24285171907E+00 -1.04015068823E+00 1.07848920116E-01 -3.46551615451E-03 7.67638216186E-03 6.82571973632E-03 7.06642744517E-03 7.12893803921E-03 7.14215045869E-03 7.10386432310E-03 6.99868656874E-03 6.90705556188E-03 9 Number of nonzero Dij 1 1 1.12334374410E+00 1 2 6.87291055693E-01 2 2 -2.52666768683E+00 3 3 1.09032805389E+00 3 4 -4.81342018041E-01 4 4 -2.63672078199E+00 5 5 5.24732489429E-01 5 6 -5.50014945509E-01 6 6 5.65051969794E-01 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -4.30747364830E-01 Q_int -7.28268482281E-07 -7.65607612590E-07 -8.04861161759E-07 -8.46127284217E-07 -8.89509166886E-07 -9.35115287203E-07 -9.83059684372E-07 -1.03346224452E-06 -1.08644900049E-06 -1.14215244696E-06 -1.20071187178E-06 -1.26227370427E-06 -1.32699188135E-06 -1.39502823245E-06 -1.46655288423E-06 -1.54174468594E-06 -1.62079165664E-06 -1.70389145539E-06 -1.79125187545E-06 -1.88309136392E-06 -1.97963956796E-06 -2.08113790904E-06 -2.18784018660E-06 -2.30001321272E-06 -2.41793747931E-06 -2.54190785942E-06 -2.67223434469E-06 -2.80924282041E-06 -2.95327588048E-06 -3.10469368404E-06 -3.26387485610E-06 -3.43121743431E-06 -3.60713986426E-06 -3.79208204587E-06 -3.98650643336E-06 -4.19089919164E-06 -4.40577141206E-06 -4.63166039036E-06 -4.86913097027E-06 -5.11877695596E-06 -5.38122259685E-06 -5.65712414864E-06 -5.94717151433E-06 -6.25208996939E-06 -6.57264197540E-06 -6.90962908664E-06 -7.26389395450E-06 -7.63632243458E-06 -8.02784580195E-06 -8.43944307985E-06 -8.87214348790E-06 -9.32702901583E-06 -9.80523712909E-06 -1.03079636133E-05 -1.08364655645E-05 -1.13920645328E-05 -1.19761498268E-05 -1.25901819883E-05 -1.32356964443E-05 -1.39143073468E-05 -1.46277116093E-05 -1.53776931502E-05 -1.61661273539E-05 -1.69949857609E-05 -1.78663409977E-05 -1.87823719601E-05 -1.97453692625E-05 -2.07577409655E-05 -2.18220185986E-05 -2.29408634907E-05 -2.41170734256E-05 -2.53535896393E-05 -2.66535041750E-05 -2.80200676161E-05 -2.94566972157E-05 -3.09669854428E-05 -3.25547089667E-05 -3.42238381021E-05 -3.59785467393E-05 -3.78232227826E-05 -3.97624791245E-05 -4.18011651832E-05 -4.39443790308E-05 -4.61974801446E-05 -4.85661028113E-05 -5.10561702197E-05 -5.36739092757E-05 -5.64258661768E-05 -5.93189227863E-05 -6.23603138469E-05 -6.55576450770E-05 -6.89189121954E-05 -7.24525209227E-05 -7.61673080072E-05 -8.00725633307E-05 -8.41780531476E-05 -8.84940445166E-05 -9.30313309854E-05 -9.78012595935E-05 -1.02815759260E-04 -1.08087370630E-04 -1.13629277447E-04 -1.19455339541E-04 -1.25580127508E-04 -1.32018959167E-04 -1.38787937887E-04 -1.45903992887E-04 -1.53384921596E-04 -1.61249434196E-04 -1.69517200443E-04 -1.78208898896E-04 -1.87346268676E-04 -1.96952163871E-04 -2.07050610749E-04 -2.17666867897E-04 -2.28827489454E-04 -2.40560391589E-04 -2.52894922393E-04 -2.65861935360E-04 -2.79493866648E-04 -2.93824816296E-04 -3.08890633632E-04 -3.24729007050E-04 -3.41379558412E-04 -3.58883942301E-04 -3.77285950370E-04 -3.96631621055E-04 -4.16969354937E-04 -4.38350036023E-04 -4.60827159271E-04 -4.84456964674E-04 -5.09298578237E-04 -5.35414160210E-04 -5.62869060946E-04 -5.91731984782E-04 -6.22075162352E-04 -6.53974531777E-04 -6.87509929175E-04 -7.22765288998E-04 -7.59828854670E-04 -7.98793400094E-04 -8.39756462570E-04 -8.82820587711E-04 -9.28093587006E-04 -9.75688808648E-04 -1.02572542234E-03 -1.07832871882E-03 -1.13363042480E-03 -1.19176903421E-03 -1.25289015654E-03 -1.31714688316E-03 -1.38470017263E-03 -1.45571925582E-03 -1.53038206215E-03 -1.60887566772E-03 -1.69139676671E-03 -1.77815216726E-03 -1.86935931288E-03 -1.96524683101E-03 -2.06605511000E-03 -2.17203690595E-03 -2.28345798115E-03 -2.40059777555E-03 -2.52375011322E-03 -2.65322394541E-03 -2.78934413236E-03 -2.93245226567E-03 -3.08290753353E-03 -3.24108763096E-03 -3.40738971752E-03 -3.58223142487E-03 -3.76605191687E-03 -3.95931300503E-03 -4.16250032207E-03 -4.37612455685E-03 -4.60072275371E-03 -4.83685967970E-03 -5.08512926331E-03 -5.34615610832E-03 -5.62059708684E-03 -5.90914301564E-03 -6.21252042008E-03 -6.53149339031E-03 -6.86686553450E-03 -7.21948203415E-03 -7.59023180671E-03 -7.98004978123E-03 -8.38991929260E-03 -8.82087460076E-03 -9.27400354093E-03 -9.75045031174E-03 -1.02514184081E-02 -1.07781737059E-02 -1.13320477064E-02 -1.19144409478E-02 -1.25268265919E-02 -1.31707541951E-02 -1.38478536708E-02 -1.45598394538E-02 -1.53085148747E-02 -1.60957767536E-02 -1.69236202232E-02 -1.77941437897E-02 -1.87095546425E-02 -1.96721742207E-02 -2.06844440474E-02 -2.17489318387E-02 -2.28683378993E-02 -2.40455018100E-02 -2.52834094162E-02 -2.65852001247E-02 -2.79541745123E-02 -2.93938022531E-02 -3.09077303648E-02 -3.24997917752E-02 -3.41740142077E-02 -3.59346293788E-02 -3.77860825013E-02 -3.97330420790E-02 -4.17804099760E-02 -4.39333317379E-02 -4.61972071350E-02 -4.85777008917E-02 -5.10807535555E-02 -5.37125924529E-02 -5.64797426645E-02 -5.93890379434E-02 -6.24476314843E-02 -6.56630064363E-02 -6.90429860365E-02 -7.25957432186E-02 -7.63298095356E-02 -8.02540832061E-02 -8.43778360728E-02 -8.87107192312E-02 -9.32627670591E-02 -9.80443993408E-02 -1.03066421148E-01 -1.08340020102E-01 -1.13876760591E-01 -1.19688574495E-01 -1.25787747893E-01 -1.32186903213E-01 -1.38898976192E-01 -1.45937186997E-01 -1.53315004771E-01 -1.61046104799E-01 -1.69144317440E-01 -1.77623567857E-01 -1.86497805518E-01 -1.95780922307E-01 -2.05486657979E-01 -2.15628491546E-01 -2.26219517001E-01 -2.37272301593E-01 -2.48798724615E-01 -2.60809794348E-01 -2.73315440487E-01 -2.86324278910E-01 -2.99843345152E-01 -3.13877792381E-01 -3.28430548978E-01 -3.43501930081E-01 -3.59089196643E-01 -3.75186054727E-01 -3.91782086933E-01 -4.08862107142E-01 -4.26405429314E-01 -4.44385040897E-01 -4.62766671970E-01 -4.81507752498E-01 -5.00556252617E-01 -5.19849404959E-01 -5.39312314025E-01 -5.58856466254E-01 -5.78378165850E-01 -5.97756936353E-01 -6.16853946507E-01 -6.35510541323E-01 -6.53546985170E-01 -6.70761552437E-01 -6.86930131495E-01 -7.01806537098E-01 -7.15123751859E-01 -7.26596334742E-01 -7.35924238406E-01 -7.42798261403E-01 -7.46907319001E-01 -7.47947641175E-01 -7.45633892442E-01 -7.39712052779E-01 -7.29973702731E-01 -7.16271125818E-01 -6.98532392025E-01 -6.76775340749E-01 -6.51119172854E-01 -6.21792230333E-01 -5.89134534563E-01 -5.53593815934E-01 -5.15714135763E-01 -4.76116794545E-01 -4.35474027813E-01 -3.94476962504E-01 -3.53800348847E-01 -3.14067558872E-01 -2.75820084362E-01 -2.39496095345E-01 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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 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 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 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 0.00000000000E+00 1 2 0 i j (l(j)) 6.34640308607E-01 Q_int 1.35347986771E-06 1.42287420867E-06 1.49582646770E-06 1.57251906256E-06 1.65314376366E-06 1.73790217368E-06 1.82700623154E-06 1.92067874248E-06 2.01915393505E-06 2.12267804691E-06 2.23150994042E-06 2.34592175000E-06 2.46619956256E-06 2.59264413280E-06 2.72557163532E-06 2.86531445510E-06 3.01222201867E-06 3.16666166780E-06 3.32901957800E-06 3.49970172416E-06 3.67913489558E-06 3.86776776320E-06 4.06607200142E-06 4.27454346743E-06 4.49370344112E-06 4.72409992842E-06 4.96630903156E-06 5.22093638950E-06 5.48861869226E-06 5.77002527287E-06 6.06585978091E-06 6.37686194191E-06 6.70380940684E-06 7.04751969652E-06 7.40885224566E-06 7.78871055170E-06 8.18804443376E-06 8.60785240750E-06 9.04918418160E-06 9.51314328234E-06 1.00008898126E-05 1.05136433524E-05 1.10526860080E-05 1.16193656176E-05 1.22150991208E-05 1.28413761016E-05 1.34997625119E-05 1.41919045872E-05 1.49195329619E-05 1.56844669962E-05 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