<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>70</converged_kpoint_length><kp_values>'5,5,10,10,15,15,20,20,25,25,30,30,35,35,40,40,45,45,50,50,55,55,60,60,65,65,70,70,75,75,80,80,85,85,90,90,95,95'</kp_values><kp_based_energies>'0.84361581,0.84361581,-2.37107168,-2.37107168,-2.22959047,-2.22959047,-2.21658404,-2.21658404,-2.20164865,-2.20164865,-2.21938404,-2.21938404,-2.21899868,-2.21899868,-2.21798654,-2.21798654,-2.21328824,-2.21328824,-2.21335847,-2.21335847,-2.21584484,-2.21584484,-2.21517758,-2.21517758,-2.21406682,-2.21406682,-2.21443504,-2.21443504,-2.21457515,-2.21457515,-2.21494512,-2.21494512,-2.21476719,-2.21476719,-2.21462049,-2.21462049,-2.21467909,-2.21467909'</kp_based_energies><encut_values>'500,500,600,600,650,650,700,700,750,750,800,800'</encut_values><encut_based_energies>'-2.37135349,-2.37135349,-2.37099542,-2.37099542,-2.37086251,-2.37086251,-2.3708493,-2.3708493,-2.37084867,-2.37084867,-2.37073703,-2.37073703'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.4331'</maxdiff_mesh><maxdiff_bz>'0.0001'</maxdiff_bz></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-2_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-2'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-2_bulk_PBEBO'</tmp_source_folder><id_file>JARVIS-ID</id_file><tmp_id_file>'JARVIS-ID'</tmp_id_file><ehull></ehull><data_source>JARVIS-DFT-VASP</data_source><tmp_data_source>'JARVIS-DFT-VASP'</tmp_data_source><material_type>bulk</material_type><tmp_material_type>'bulk'</tmp_material_type><exfoliation_energy></exfoliation_energy><magmom>0.002</magmom><XRD><two_thetas>"39.64210173386082,39.64216912345826,39.64254440266645,39.64278124036444,46.100636329815785,46.101028273754636,46.10152744113959,67.24520177463587,67.24533100040861,67.24575195447264,67.24612053930893,67.24635500214237,67.24666125513461,80.97648200962142,80.97672207023054,80.97744934677614,80.97757994443728,80.97762584220483,80.97779886901284,80.97786937058662,80.97793530030289,80.97808482645505,80.97879317162528,80.97905562783531,85.40116899500194,85.40134152612208,85.40230232118545,85.40290867960583,103.08666961804039,103.08782942066608,103.08930652750672,117.15364542140392,117.15379160432997,117.15444479536322,117.15459763067621,117.15537862637012,117.15559816829922,117.15576151426505,117.15618588882845,117.15686780466183,117.15705986333255,117.15737727522406,122.2096364404984,122.21034323540431,122.21126084545826,122.2113446140584,122.2119131510987,122.21226223421621,122.21230678732539,122.21281788991992,122.21358215045942,122.21409326022204,122.21509468017055,147.10052090326317,147.10155221635873,147.10351883989492,147.10415212990765,147.1045424869164,147.10462394452222,147.1050788489174,147.10520074874486,147.10690654822335,147.10742659147252,147.1087842385942,147.11029541911273"</two_thetas><d_hkls>"2.273539733326146,2.2735360238517623,2.2735153667656016,2.2735023303398885,1.9689462587575337,1.9689304320740109,1.9689102761129236,1.3922558624831454,1.3922535013826212,1.3922458101452049,1.3922390758293757,1.3922347920625007,1.3922291966978249,1.1873240864377101,1.1873211729198125,1.1873123463794948,1.187310761409188,1.1873102043822166,1.1873081044913136,1.187307248871816,1.1873064487387073,1.1873046340719344,1.1872960376154196,1.1872928524975648,1.136769866663073,1.1367680119258812,1.1367576833828008,1.1367511651699442,0.9844731293787669,0.9844652160370054,0.9844551380564618,0.9034148502893191,0.9034141461772299,0.90341100001557,0.903410263875998,0.9034065022117075,0.9034054448016157,0.9034046580596548,0.9034026141106237,0.9033993297903705,0.9033984047857369,0.9033968760570235,0.8805430634268517,0.8805400658966707,0.8805361743759966,0.8805358191236922,0.8805334080482141,0.8805319276593229,0.8805317387198003,0.8805295712661844,0.8805263302879344,0.8805241628742569,0.8805199163313703,0.8038216188566643,0.8038194828933598,0.8038154100107647,0.8038140985246369,0.8038132901450696,0.8038131214581409,0.8038121794256543,0.8038119269936067,0.8038083947097249,0.8038073178718882,0.8038045067246525,0.8038013778266263"</d_hkls><intensities>"7.556794009294932,7.55675743939913,7.556553793040873,7.556425275939156,4.876801985847686,4.876679380816121,4.876523240526468,1.53779454288288,1.537785530108081,1.5377561714490093,1.5377304658531425,1.537714114428731,1.5376927567433134,0.908318406739948,0.9083117078919203,1.8165828281064262,0.9082877699801636,0.9082864893003223,0.9082816613910152,0.9082796942257682,0.9082778546351783,0.9082736825431599,0.9082539188223323,0.9082465962111442,0.8023202644417532,0.8023167580119243,0.8022972321509226,0.8022849100839272,0.6216180131906873,0.6216151294249643,0.6216114580388299,1.2951035848341823,0.6475526490310667,0.6475564928964865,0.6475573923284664,0.6475619886727209,0.6475632807903675,0.6475642421832567,0.6475667399620822,0.6475707537855191,0.647571884308679,0.6475737527491365,0.6845598472686283,0.6845660555993738,0.6845741161268267,0.6845748519971118,0.6845798464549909,0.6845829131593867,0.6845833045648372,1.3691755895175586,0.684594509312983,0.6845989999572885,0.6846077989495234,1.162980962716998,1.1630178295515596,1.163088137950041,1.163110780423666,1.1631247375848963,1.1631276501333168,1.1631439156895638,1.1631482744168824,1.1632092715431894,1.1632278688925226,1.1632764227742913,1.1633304723526887"</intensities></XRD><id>JVASP-963</id><download_files>"FD-ELAST,JVASP-963.zip,https://ndownloader.figshare.com/files/22975481;OPT-LOPTICS,JVASP-963.zip,https://ndownloader.figshare.com/files/24035849;OPT-Bandst,JVASP-963.zip,https://ndownloader.figshare.com/files/23713244;TBMBJ,JVASP-963.zip,https://ndownloader.figshare.com/files/23571650;DFT-SCF,JVASP-963.zip,https://ndownloader.figshare.com/files/23127254;WANN,JVASP-963.zip,https://ndownloader.figshare.com/files/23102720;"</download_files><tmp_id>"JVASP-963"</tmp_id><formula>Pd</formula><tmp_formula>"Pd"</tmp_formula><elements>Pd</elements><tmp_elements>"Pd"</tmp_elements><number_uniq_species>1</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>0.0</formation_energy><relaxed_energy>-2.21593</relaxed_energy><spacegroup_number>225</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Fm-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>3.94</a_conv><b_conv>3.94</b_conv><c_conv>3.94</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>2.78</a_prim><b_prim>2.78</b_prim><c_prim>2.78</c_prim><alpha_prim>60.0</alpha_prim><beta_prim>60.0</beta_prim><gamma_prim>60.0</gamma_prim><prim_natoms>1</prim_natoms><conv_natoms>4</conv_natoms><density>11.576</density><magnetization>"Pd,-0.000,-0.000,0.002,0.0,0.002"</magnetization><total_charge>"Pd,0.448,0.429,8.493,0.0,9.369"</total_charge><volume>15.266</volume><packing_fr>0.753</packing_fr><xyz>"108\n11.81358 0.0 0.0 0.0 11.81358 0.0 0.0 0.0 11.81358\nPd -2.9534 -4.9223 0.9845\nPd -2.9534 -4.9223 4.9223\nPd -2.9534 -4.9223 8.8602\nPd -2.9534 -0.9845 0.9845\nPd -2.9534 -0.9845 4.9223\nPd -2.9534 -0.9845 8.8602\nPd -2.9534 2.9534 0.9845\nPd -2.9534 2.9534 4.9223\nPd -2.9534 2.9534 8.8602\nPd 0.9845 -4.9223 0.9845\nPd 0.9845 -4.9223 4.9223\nPd 0.9845 -4.9223 8.8602\nPd 0.9845 -0.9845 0.9845\nPd 0.9845 -0.9845 4.9223\nPd 0.9845 -0.9845 8.8602\nPd 0.9845 2.9534 0.9845\nPd 0.9845 2.9534 4.9223\nPd 0.9845 2.9534 8.8602\nPd 4.9223 -4.9223 0.9845\nPd 4.9223 -4.9223 4.9223\nPd 4.9223 -4.9223 8.8602\nPd 4.9223 -0.9845 0.9845\nPd 4.9223 -0.9845 4.9223\nPd 4.9223 -0.9845 8.8602\nPd 4.9223 2.9534 0.9845\nPd 4.9223 2.9534 4.9223\nPd 4.9223 2.9534 8.8602\nPd -2.9534 -2.9534 2.9534\nPd -2.9534 -2.9534 6.8913\nPd -2.9534 -2.9534 10.8291\nPd -2.9534 0.9845 2.9534\nPd -2.9534 0.9845 6.8913\nPd -2.9534 0.9845 10.8291\nPd -2.9534 4.9223 2.9534\nPd -2.9534 4.9223 6.8913\nPd -2.9534 4.9223 10.8291\nPd 0.9845 -2.9534 2.9534\nPd 0.9845 -2.9534 6.8913\nPd 0.9845 -2.9534 10.8291\nPd 0.9845 0.9845 2.9534\nPd 0.9845 0.9845 6.8913\nPd 0.9845 0.9845 10.8291\nPd 0.9845 4.9223 2.9534\nPd 0.9845 4.9223 6.8913\nPd 0.9845 4.9223 10.8291\nPd 4.9223 -2.9534 2.9534\nPd 4.9223 -2.9534 6.8913\nPd 4.9223 -2.9534 10.8291\nPd 4.9223 0.9845 2.9534\nPd 4.9223 0.9845 6.8913\nPd 4.9223 0.9845 10.8291\nPd 4.9223 4.9223 2.9534\nPd 4.9223 4.9223 6.8913\nPd 4.9223 4.9223 10.8291\nPd -4.9223 -4.9223 2.9534\nPd -4.9223 -4.9223 6.8913\nPd -4.9223 -4.9223 10.8291\nPd -4.9223 -0.9845 2.9534\nPd -4.9223 -0.9845 6.8913\nPd -4.9223 -0.9845 10.8291\nPd -4.9223 2.9534 2.9534\nPd -4.9223 2.9534 6.8913\nPd -4.9223 2.9534 10.8291\nPd -0.9845 -4.9223 2.9534\nPd -0.9845 -4.9223 6.8913\nPd -0.9845 -4.9223 10.8291\nPd -0.9845 -0.9845 2.9534\nPd -0.9845 -0.9845 6.8913\nPd -0.9845 -0.9845 10.8291\nPd -0.9845 2.9534 2.9534\nPd -0.9845 2.9534 6.8913\nPd -0.9845 2.9534 10.8291\nPd 2.9534 -4.9223 2.9534\nPd 2.9534 -4.9223 6.8913\nPd 2.9534 -4.9223 10.8291\nPd 2.9534 -0.9845 2.9534\nPd 2.9534 -0.9845 6.8913\nPd 2.9534 -0.9845 10.8291\nPd 2.9534 2.9534 2.9534\nPd 2.9534 2.9534 6.8913\nPd 2.9534 2.9534 10.8291\nPd -4.9223 -2.9534 0.9845\nPd -4.9223 -2.9534 4.9223\nPd -4.9223 -2.9534 8.8602\nPd -4.9223 0.9845 0.9845\nPd -4.9223 0.9845 4.9223\nPd -4.9223 0.9845 8.8602\nPd -4.9223 4.9223 0.9845\nPd -4.9223 4.9223 4.9223\nPd -4.9223 4.9223 8.8602\nPd -0.9845 -2.9534 0.9845\nPd -0.9845 -2.9534 4.9223\nPd -0.9845 -2.9534 8.8602\nPd -0.9845 0.9845 0.9845\nPd -0.9845 0.9845 4.9223\nPd -0.9845 0.9845 8.8602\nPd -0.9845 4.9223 0.9845\nPd -0.9845 4.9223 4.9223\nPd -0.9845 4.9223 8.8602\nPd 2.9534 -2.9534 0.9845\nPd 2.9534 -2.9534 4.9223\nPd 2.9534 -2.9534 8.8602\nPd 2.9534 0.9845 0.9845\nPd 2.9534 0.9845 4.9223\nPd 2.9534 0.9845 8.8602\nPd 2.9534 4.9223 0.9845\nPd 2.9534 4.9223 4.9223\nPd 2.9534 4.9223 8.8602\n"</xyz><poscar_conv>"Pd08\n1.0\n11.81358 0.0 0.0\n0.0 11.81358 0.0\n0.0 0.0 11.81358\nPd\n108\nCartesian\n1.96893 0.0 0.0\n7.875719999999999 7.875719999999999 1.96893\n7.875719999999999 3.9378599999999997 9.84465\n7.875719999999999 3.9378599999999997 5.90679\n7.875719999999999 3.9378599999999997 1.96893\n7.875719999999999 0.0 9.84465\n7.875719999999999 0.0 5.90679\n7.875719999999999 0.0 1.96893\n3.9378599999999997 7.875719999999999 9.84465\n3.9378599999999997 7.875719999999999 5.90679\n3.9378599999999997 7.875719999999999 1.96893\n3.9378599999999997 3.9378599999999997 9.84465\n3.9378599999999997 3.9378599999999997 5.90679\n3.9378599999999997 3.9378599999999997 1.96893\n3.9378599999999997 0.0 9.84465\n3.9378599999999997 0.0 5.90679\n3.9378599999999997 0.0 1.96893\n0.0 7.875719999999999 9.84465\n0.0 7.875719999999999 5.90679\n0.0 7.875719999999999 1.96893\n0.0 3.9378599999999997 9.84465\n0.0 3.9378599999999997 5.90679\n0.0 3.9378599999999997 1.96893\n0.0 0.0 9.84465\n7.875719999999999 7.875719999999999 5.90679\n0.0 0.0 5.90679\n7.875719999999999 7.875719999999999 9.84465\n0.0 1.96893 3.9378599999999997\n7.875719999999999 9.84465 0.0\n7.875719999999999 5.90679 7.875719999999999\n7.875719999999999 5.90679 3.9378599999999997\n7.875719999999999 5.90679 0.0\n7.875719999999999 1.96893 7.875719999999999\n7.875719999999999 1.96893 3.9378599999999997\n7.875719999999999 1.96893 0.0\n3.9378599999999997 9.84465 7.875719999999999\n3.9378599999999997 9.84465 3.9378599999999997\n3.9378599999999997 9.84465 0.0\n3.9378599999999997 5.90679 7.875719999999999\n3.9378599999999997 5.90679 3.9378599999999997\n3.9378599999999997 5.90679 0.0\n3.9378599999999997 1.96893 7.875719999999999\n3.9378599999999997 1.96893 3.9378599999999997\n3.9378599999999997 1.96893 0.0\n0.0 9.84465 7.875719999999999\n0.0 9.84465 3.9378599999999997\n0.0 9.84465 0.0\n0.0 5.90679 7.875719999999999\n0.0 5.90679 3.9378599999999997\n0.0 5.90679 0.0\n0.0 1.96893 7.875719999999999\n0.0 1.96893 0.0\n0.0 0.0 1.96893\n9.84465 9.84465 9.84465\n9.84465 9.84465 5.90679\n9.84465 3.9378599999999997 7.875719999999999\n9.84465 3.9378599999999997 3.9378599999999997\n9.84465 3.9378599999999997 0.0\n9.84465 0.0 7.875719999999999\n9.84465 0.0 3.9378599999999997\n9.84465 0.0 0.0\n5.90679 7.875719999999999 7.875719999999999\n5.90679 7.875719999999999 3.9378599999999997\n5.90679 7.875719999999999 0.0\n5.90679 3.9378599999999997 7.875719999999999\n5.90679 3.9378599999999997 3.9378599999999997\n5.90679 3.9378599999999997 0.0\n5.90679 0.0 7.875719999999999\n5.90679 0.0 3.9378599999999997\n5.90679 0.0 0.0\n1.96893 7.875719999999999 7.875719999999999\n1.96893 7.875719999999999 3.9378599999999997\n1.96893 7.875719999999999 0.0\n1.96893 3.9378599999999997 7.875719999999999\n1.96893 3.9378599999999997 3.9378599999999997\n1.96893 3.9378599999999997 0.0\n1.96893 0.0 7.875719999999999\n1.96893 0.0 3.9378599999999997\n9.84465 7.875719999999999 0.0\n9.84465 7.875719999999999 3.9378599999999997\n9.84465 7.875719999999999 7.875719999999999\n1.96893 1.96893 1.96893\n9.84465 9.84465 1.96893\n9.84465 5.90679 9.84465\n9.84465 5.90679 5.90679\n9.84465 5.90679 1.96893\n9.84465 1.96893 9.84465\n9.84465 1.96893 5.90679\n9.84465 1.96893 1.96893\n5.90679 9.84465 9.84465\n5.90679 9.84465 5.90679\n5.90679 9.84465 1.96893\n5.90679 5.90679 9.84465\n7.875719999999999 9.84465 3.9378599999999997\n5.90679 5.90679 5.90679\n5.90679 1.96893 9.84465\n5.90679 1.96893 5.90679\n5.90679 1.96893 1.96893\n1.96893 9.84465 9.84465\n1.96893 9.84465 5.90679\n1.96893 9.84465 1.96893\n1.96893 5.90679 9.84465\n1.96893 5.90679 5.90679\n1.96893 5.90679 1.96893\n1.96893 1.96893 9.84465\n1.96893 1.96893 5.90679\n5.90679 5.90679 1.96893\n7.875719999999999 9.84465 7.875719999999999\n"</poscar_conv><contcar>"Pd\n1.0\n2.4114389090087656 5.242858728e-07 1.3922453253175453\n0.8038131309538106 2.2735264910210273 1.3922453245174902\n7.63152295e-07 5.402208217e-07 2.7844903235595013\nPd\n1\nCartesian\n-3.7157499825399997e-10 -1.18805128974e-10 5.999409458499998e-11\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Pd\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       2.78449\n_cell_length_b       2.78449\n_cell_length_c       2.78449\n_cell_angle_alpha    59.9999\n_cell_angle_beta     59.9999\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  Pd\n_chemical_formula_sum  Pd\n_cell_volume  15.265880537374837\n_cell_formula_units_Z  1\nloop_\n  _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Pd  Pd1  1  -0.00000  -0.00000  0.00000  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211.8006519605,211.8031732825,211.805599473,211.8079305304,211.8101664535,211.8123072408,211.8143528911,211.8163034031,211.8181587756,211.8199190076,211.8215840979,211.8231540456,211.8246288497,211.8260085093,211.8272930236,211.8284823918,211.8295766132,211.8305756871,211.8314796129,211.8322883901,211.8330020182,211.8336204968,211.8341438254,211.8345720038,211.8349050318,211.835142909,211.8352856354,211.8353332109;'</phonon_bandstructure_frequencies><phonon_bandstructure_labels>'\Gamma,X,X,X,X,W,W,W,W,K,K,K,K,\Gamma,\Gamma,\Gamma,\Gamma,L,L,L,L,U,U,U,U,W,W,W,W,L,L,L,L,K,K,U,U,X'</phonon_bandstructure_labels><phonon_bandstructure_label_points>'0.0,0.2539448,0.2539448,0.2539448,0.2539448,0.3809173,0.3809173,0.3809173,0.3809173,0.4707003,0.4707003,0.4707003,0.4707003,0.7400495,0.7400495,0.7400495,0.7400495,0.9599722,0.9599722,0.9599722,0.9599722,1.115481,1.115481,1.115481,1.115481,1.2052641,1.2052641,1.2052641,1.2052641,1.3848302,1.3848302,1.3848302,1.3848302,1.540339,1.540339,1.6958478,1.6958478,1.7856309'</phonon_bandstructure_label_points></main_elastic_info></main_elastic>
<main_boltz><boltztrap_info><pseeb>'16.58,16.58,16.58'</pseeb><pcond>'10432935.34,10432899.66,10432909.0'</pcond><ppf>'2866.84,2866.83,2866.83'</ppf><pkappa>'1.6006795870918928e+16,1.6006741129081072e+16,1.6006754e+16'</pkappa><nseeb>'16.53,16.53,16.53'</nseeb><ncond>'10417535.32,10417499.68,10417508.0'</ncond><npf>'2848.03,2848.02,2848.03'</npf><nkappa>'1.5991292849092018e+16,1.5991238150907982e+16,1.5991252e+16'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
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