Generated using "atomic" code by A. Dal Corso v.6.2.2 Author: ADC Generation date: 3May2018 Pseudopotential type: PAW Element: Hf Functional: SLA PZ NOGX NOGC Suggested minimum cutoff for wavefunctions: 47. Ry Suggested minimum cutoff for charge density: 265. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.7000 Pseudopotential contains additional information for spin-orbit calculations. Pseudopotential contains additional information for GIPAW reconstruction. Valence configuration: nl pn l occ Rcut Rcut US E pseu 5S 1 0 2.00 1.000 1.300 -4.905308 6S 2 0 2.00 1.000 1.300 -0.381878 5P 2 1 2.00 1.100 1.300 -3.019324 5P 2 1 4.00 1.100 1.300 -2.443850 5D 3 2 2.00 1.500 1.600 -0.221164 5D 3 2 0.00 1.500 1.600 -0.188388 Generation configuration: 5S 1 0 2.00 1.000 1.300 -4.905288 6S 2 0 2.00 1.000 1.300 -0.381879 5P 2 1 2.00 1.100 1.300 -3.019303 5P 2 1 4.00 1.100 1.300 -2.443822 6P 3 1 0.00 1.100 1.300 -2.200000 6P 3 1 0.00 1.100 1.300 -2.200000 5D 3 2 2.00 1.500 1.600 -0.221171 5D 3 2 0.00 1.500 1.600 -0.188374 5D 3 2 0.00 1.500 1.600 0.050000 5D 3 2 0.00 1.500 1.600 0.050000 Pseudization used: troullier-martins &input title='Hf', zed=72., rel=2, config='[Xe] 4f14 6s2 6p0 5d2', iswitch=3, dft='LDA' / &inputp lpaw=.true., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Hf.rel-pz-spn-kjpaw_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.7, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=1.2, tm=.true. / 6 5S 1 0 2.00 0.00 1.00 1.30 0.0 6S 2 0 2.00 0.00 1.00 1.30 0.0 5P 2 1 6.00 0.00 1.10 1.30 0.0 6P 3 1 0.00 -2.20 1.10 1.30 0.0 5D 3 2 2.00 0.00 1.50 1.60 0.0 5D 3 2 0.00 0.05 1.50 1.60 0.0 1.266502729936828e-5 1.282433373151420e-5 1.298564399189698e-5 1.314898328557297e-5 1.331437713463916e-5 1.348185138222096e-5 1.365143219651026e-5 1.382314607485432e-5 1.399701984789598e-5 1.417308068376604e-5 1.435135609232829e-5 1.453187392947803e-5 1.471466240149458e-5 1.489975006944857e-5 1.508716585366470e-5 1.527693903824053e-5 1.546909927562227e-5 1.566367659123795e-5 1.586070138818899e-5 1.606020445200080e-5 1.626221695543298e-5 1.646677046335018e-5 1.667389693765418e-5 1.688362874227798e-5 1.709599864824279e-5 1.731103983877846e-5 1.752878591450853e-5 1.774927089870034e-5 1.797252924258122e-5 1.819859583072167e-5 1.842750598648599e-5 1.865929547755176e-5 1.889400052149853e-5 1.913165779146690e-5 1.937230442188888e-5 1.961597801429002e-5 1.986271664316492e-5 2.011255886192633e-5 2.036554370892921e-5 2.062171071357066e-5 2.088109990246628e-5 2.114375180570460e-5 2.140970746317986e-5 2.167900843100461e-5 2.195169678800301e-5 2.222781514228562e-5 2.250740663790704e-5 2.279051496160731e-5 2.307718434963797e-5 2.336745959467418e-5 2.366138605281352e-5 2.395900965066309e-5 2.426037689251555e-5 2.456553486761556e-5 2.487453125751764e-5 2.518741434353633e-5 2.550423301429038e-5 2.582503677334168e-5 2.614987574693024e-5 2.647880069180661e-5 2.681186300316263e-5 2.714911472266204e-5 2.749060854657217e-5 2.783639783399776e-5 2.818653661521853e-5 2.854107960013137e-5 2.890008218679903e-5 2.926360047010603e-5 2.963169125052372e-5 3.000441204298548e-5 3.038182108587341e-5 3.076397735011829e-5 3.115094054841393e-5 3.154277114454731e-5 3.193953036284634e-5 3.234128019774602e-5 3.274808342347546e-5 3.316000360386630e-5 3.357710510228476e-5 3.399945309168865e-5 3.442711356481054e-5 3.486015334446942e-5 3.529864009401193e-5 3.574264232788471e-5 3.619222942234025e-5 3.664747162627669e-5 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