Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Author: ADC Generation date: 11Sep2012 Pseudopotential type: PAW Element: Mo Functional: SLA PW PSX PSC Suggested minimum cutoff for wavefunctions: 49. Ry Suggested minimum cutoff for charge density: 408. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.4000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 4S 1 0 2.00 1.300 1.700 -4.715287 5S 2 0 1.00 1.000 1.700 -0.301235 4P 2 1 2.00 1.400 1.700 -2.942888 4P 2 1 4.00 1.400 1.700 -2.759620 5P 3 1 0.00 1.200 1.700 -0.078662 5P 3 1 0.00 1.200 1.700 -0.071516 4D 3 2 4.00 1.400 1.900 -0.281293 4D 3 2 1.00 1.400 1.900 -0.266380 Generation configuration: 4S 1 0 2.00 1.300 1.700 -4.715288 5S 2 0 1.00 1.000 1.700 -0.301234 4P 2 1 2.00 1.400 1.700 -2.942889 4P 2 1 4.00 1.400 1.700 -2.759621 5P 3 1 0.00 1.200 1.700 -0.078664 5P 3 1 0.00 1.200 1.700 -0.071517 4D 3 2 4.00 1.400 1.900 -0.281295 4D 3 2 1.00 1.400 1.900 -0.266379 4D 3 2 -2.00 1.000 1.900 6.300000 4D 3 2 0.00 1.000 1.900 6.300000 Pseudization used: troullier-martins title='Mo', zed=42.0, rel=2, config='[Kr] 4d5.0 5s1 5p0', iswitch=3, dft='PBESOL' / &inputp lpaw=.true., pseudotype=3, file_pseudopw='Mo.rel-pbesol-spn-kjpaw_psl.0.2.UPF', author='ADC', lloc=-1, rcloc=2.4, which_augfun='PSQ', rmatch_augfun=0.95, nlcc=.true., new_core_ps=.true., rcore=1.0, tm=.true. / 6 4S 1 0 2.00 0.00 1.30 1.70 0.0 5S 2 0 1.00 0.00 1.00 1.70 0.0 4P 2 1 6.00 0.00 1.40 1.70 0.0 5P 3 1 0.00 0.00 1.20 1.70 0.0 4D 3 2 5.00 0.00 1.40 1.90 0.0 4D 3 2 -2.00 6.30 1.00 1.90 0.0 2.171147537034563E-005 2.198457211116720E-005 2.226110398610910E-005 2.254111420383938E-005 2.282464651652428E-005 2.311174522666450E-005 2.340245519401759E-005 2.369682184260741E-005 2.399489116782168E-005 2.429670974359892E-005 2.460232472970564E-005 2.491178387910520E-005 2.522513554541929E-005 2.554242869048326E-005 2.586371289199661E-005 2.618903835126948E-005 2.651845590106674E-005 2.685201701355077E-005 2.718977380832399E-005 2.753177906057281E-005 2.787808620931368E-005 2.822874936574316E-005 2.858382332169288E-005 2.894336355819083E-005 2.930742625413050E-005 2.967606829504880E-005 3.004934728201463E-005 3.042732154062915E-005 3.081005013013924E-005 3.119759285266572E-005 3.159001026254742E-005 3.198736367580302E-005 3.238971517971176E-005 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