output_file = "relax.out" pseudos = "/SCRATCH/acad/leds/jbouq/psps_paw_pbe/Eu.GGA_PBE-JTH.xml, /SCRATCH/acad/leds/jbouq/psps_paw_pbe/Sr.GGA_PBE-JTH.xml, /SCRATCH/acad/leds/jbouq/psps_paw_pbe/Al.GGA_PBE-JTH.xml, /SCRATCH/acad/leds/jbouq/psps_paw_pbe/O.GGA_PBE-JTH.xml, /SCRATCH/acad/leds/jbouq/psps_paw_pbe/N.GGA_PBE-JTH.xml, /SCRATCH/acad/leds/jbouq/psps_paw_pbe/Li.GGA_PBE-JTH.xml" ## paral autoparal 1 ### to help convergence nnsclo 3 nline 15 tolrde 0.001 ####################################################################### #Common input variables # Define the 4f7 electronic configuration tolsym 1.0d-5 occopt 2 occ 528*1 7*1 20*0 528*1 7*0 20*0 #Definition of the unit cell acell 3*15.142961054391002 rprim 1.000000000000000 0.000000000000000 0.000000000000000 0.000406637852814 0.999941264900934 0.000000000000000 0.000000000000000 0.000000000000000 4.798119628468135 natom 216 ntypat 6 typat 1*1 23*2 48*3 48*4 48*5 48*6 znucl 63 38 13 8 7 3 xred 0.500000000000000 0.000000000000000 0.041666500000000 0.500000000000000 0.000000000000000 0.541666500000000 0.000000000000000 0.500000000000000 -0.000008500000000 0.000000000000000 0.500000000000000 0.499991500000000 0.500000000000000 0.000000000000000 0.374986000000000 0.500000000000000 0.000000000000000 0.874986000000000 0.500000000000000 0.000000000000000 0.458289000000000 0.500000000000000 0.000000000000000 0.958289000000000 0.500000000000000 0.000000000000000 0.125044500000000 0.500000000000000 0.000000000000000 0.625044500000000 0.500000000000000 0.000000000000000 0.208347500000000 0.500000000000000 0.000000000000000 0.708347500000000 0.500000000000000 0.000000000000000 0.291666500000000 0.500000000000000 0.000000000000000 0.791666500000000 0.000000000000000 0.500000000000000 0.333333333333333 0.000000000000000 0.500000000000000 0.833333333333333 0.000000000000000 0.500000000000000 0.416644000000000 0.000000000000000 0.500000000000000 0.916644000000000 0.000000000000000 0.500000000000000 0.083342000000000 0.000000000000000 0.500000000000000 0.583342000000000 0.000000000000000 0.500000000000000 0.166666666666667 0.000000000000000 0.500000000000000 0.666666666666667 0.000000000000000 0.500000000000000 0.250006000000000 0.000000000000000 0.500000000000000 0.750006000000000 0.353094000000000 0.684087000000000 -0.000001000000000 0.353094000000000 0.684087000000000 0.499999000000000 0.683990000000000 0.646852000000000 0.041666500000000 0.683990000000000 0.646852000000000 0.541666500000000 0.646906000000000 0.315913000000000 -0.000001000000000 0.646906000000000 0.315913000000000 0.499999000000000 0.316010000000000 0.353148000000000 0.041666500000000 0.316010000000000 0.353148000000000 0.541666500000000 0.353335000000000 0.684128000000000 0.333333333333333 0.353335000000000 0.684128000000000 0.833333333333333 0.353318000000000 0.684133000000000 0.416642500000000 0.353318000000000 0.684133000000000 0.916642500000000 0.353094000000000 0.684087000000000 0.083334500000000 0.353094000000000 0.684087000000000 0.583334500000000 0.353318000000000 0.684133000000000 0.166666666666667 0.353318000000000 0.684133000000000 0.666666666666667 0.353335000000000 0.684128000000000 0.250005000000000 0.353335000000000 0.684128000000000 0.750005000000000 0.684103000000000 0.646644000000000 0.374982500000000 0.684103000000000 0.646644000000000 0.874982500000000 0.684092000000000 0.646599000000000 0.458283000000000 0.684092000000000 0.646599000000000 0.958283000000000 0.684092000000000 0.646599000000000 0.125050500000000 0.684092000000000 0.646599000000000 0.625050500000000 0.684103000000000 0.646644000000000 0.208351000000000 0.684103000000000 0.646644000000000 0.708351000000000 0.684103000000000 0.646635000000000 0.291666500000000 0.684103000000000 0.646635000000000 0.791666500000000 0.646665000000000 0.315872000000000 0.333333333333333 0.646665000000000 0.315872000000000 0.833333333333333 0.646682000000000 0.315867000000000 0.416642500000000 0.646682000000000 0.315867000000000 0.916642500000000 0.646906000000000 0.315913000000000 0.083334500000000 0.646906000000000 0.315913000000000 0.583334500000000 0.646682000000000 0.315867000000000 0.166666666666667 0.646682000000000 0.315867000000000 0.666666666666667 0.646665000000000 0.315872000000000 0.250005000000000 0.646665000000000 0.315872000000000 0.750005000000000 0.315897000000000 0.353356000000000 0.374982500000000 0.315897000000000 0.353356000000000 0.874982500000000 0.315908000000000 0.353401000000000 0.458283000000000 0.315908000000000 0.353401000000000 0.958283000000000 0.315908000000000 0.353401000000000 0.125050500000000 0.315908000000000 0.353401000000000 0.625050500000000 0.315897000000000 0.353356000000000 0.208351000000000 0.315897000000000 0.353356000000000 0.708351000000000 0.315897000000000 0.353365000000000 0.291666500000000 0.315897000000000 0.353365000000000 0.791666500000000 0.255238000000000 0.892525000000000 0.499888500000000 0.255238000000000 0.892525000000000 -0.000111500000000 0.892749000000000 0.743514000000000 0.041666500000000 0.892749000000000 0.743514000000000 0.541666500000000 0.744762000000000 0.107475000000000 0.499888500000000 0.744762000000000 0.107475000000000 -0.000111500000000 0.107251000000000 0.256486000000000 0.041666500000000 0.107251000000000 0.256486000000000 0.541666500000000 0.256419000000000 0.892910000000000 0.333333333333333 0.256419000000000 0.892910000000000 0.833333333333333 0.256385000000000 0.892900000000000 0.416636000000000 0.256385000000000 0.892900000000000 0.916636000000000 0.255238000000000 0.892525000000000 0.083445000000000 0.255238000000000 0.892525000000000 0.583445000000000 0.256385000000000 0.892900000000000 0.166666666666667 0.256385000000000 0.892900000000000 0.666666666666667 0.256419000000000 0.892910000000000 0.250005500000000 0.256419000000000 0.892910000000000 0.750005500000000 0.892845000000000 0.743508000000000 0.374982500000000 0.892845000000000 0.743508000000000 0.874982500000000 0.892751000000000 0.743468000000000 0.458305000000000 0.892751000000000 0.743468000000000 0.958305000000000 0.892751000000000 0.743468000000000 0.125028000000000 0.892751000000000 0.743468000000000 0.625028000000000 0.892845000000000 0.743508000000000 0.208351000000000 0.892845000000000 0.743508000000000 0.708351000000000 0.892850000000000 0.743492000000000 0.291666500000000 0.892850000000000 0.743492000000000 0.791666500000000 0.743581000000000 0.107090000000000 0.333333333333333 0.743581000000000 0.107090000000000 0.833333333333333 0.743614000000000 0.107100000000000 0.416636000000000 0.743614000000000 0.107100000000000 0.916636000000000 0.744762000000000 0.107475000000000 0.083445000000000 0.744762000000000 0.107475000000000 0.583445000000000 0.743614000000000 0.107100000000000 0.166666666666667 0.743614000000000 0.107100000000000 0.666666666666667 0.743581000000000 0.107090000000000 0.250005500000000 0.743581000000000 0.107090000000000 0.750005500000000 0.107155000000000 0.256492000000000 0.374982500000000 0.107155000000000 0.256492000000000 0.874982500000000 0.107249000000000 0.256532000000000 0.458305000000000 0.107249000000000 0.256532000000000 0.958305000000000 0.107249000000000 0.256532000000000 0.125028000000000 0.107249000000000 0.256532000000000 0.625028000000000 0.107155000000000 0.256492000000000 0.208351000000000 0.107155000000000 0.256492000000000 0.708351000000000 0.107150000000000 0.256508000000000 0.291666500000000 0.107150000000000 0.256508000000000 0.791666500000000 0.584417000000000 0.728744000000000 -0.000051500000000 0.584417000000000 0.728744000000000 0.499948500000000 0.729042000000000 0.415539000000000 0.041666500000000 0.729042000000000 0.415539000000000 0.541666500000000 0.415583000000000 0.271256000000000 -0.000051500000000 0.415583000000000 0.271256000000000 0.499948500000000 0.270958000000000 0.584461000000000 0.041666500000000 0.270958000000000 0.584461000000000 0.541666500000000 0.584563000000000 0.728982000000000 0.333333333333333 0.584563000000000 0.728982000000000 0.833333333333333 0.584543000000000 0.729002000000000 0.416637000000000 0.584543000000000 0.729002000000000 0.916637000000000 0.584417000000000 0.728744000000000 0.083385000000000 0.584417000000000 0.728744000000000 0.583385000000000 0.584543000000000 0.729002000000000 0.166666666666667 0.584543000000000 0.729002000000000 0.666666666666667 0.584563000000000 0.728982000000000 0.250009500000000 0.584563000000000 0.728982000000000 0.750009500000000 0.728984000000000 0.415393000000000 0.374987000000000 0.728984000000000 0.415393000000000 0.874987000000000 0.729003000000000 0.415397000000000 0.458302500000000 0.729003000000000 0.415397000000000 0.958302500000000 0.729003000000000 0.415397000000000 0.125031000000000 0.729003000000000 0.415397000000000 0.625031000000000 0.728984000000000 0.415393000000000 0.208346000000000 0.728984000000000 0.415393000000000 0.708346000000000 0.728964000000000 0.415374000000000 0.291666500000000 0.728964000000000 0.415374000000000 0.791666500000000 0.415437000000000 0.271018000000000 0.333333333333333 0.415437000000000 0.271018000000000 0.833333333333333 0.415457000000000 0.270998000000000 0.416637000000000 0.415457000000000 0.270998000000000 0.916637000000000 0.415583000000000 0.271256000000000 0.083385000000000 0.415583000000000 0.271256000000000 0.583385000000000 0.415457000000000 0.270998000000000 0.166666666666667 0.415457000000000 0.270998000000000 0.666666666666667 0.415437000000000 0.271018000000000 0.250009500000000 0.415437000000000 0.271018000000000 0.750009500000000 0.271016000000000 0.584607000000000 0.374987000000000 0.271016000000000 0.584607000000000 0.874987000000000 0.270997000000000 0.584603000000000 0.458302500000000 0.270997000000000 0.584603000000000 0.958302500000000 0.270997000000000 0.584603000000000 0.125031000000000 0.270997000000000 0.584603000000000 0.625031000000000 0.271016000000000 0.584607000000000 0.208346000000000 0.271016000000000 0.584607000000000 0.708346000000000 0.271036000000000 0.584626000000000 0.291666500000000 0.271036000000000 0.584626000000000 0.791666500000000 0.125984000000000 0.822953000000000 0.041666500000000 0.125984000000000 0.822953000000000 0.541666500000000 0.823232000000000 0.873737000000000 -0.000013500000000 0.823232000000000 0.873737000000000 0.499986500000000 0.874016000000000 0.177047000000000 0.041666500000000 0.874016000000000 0.177047000000000 0.541666500000000 0.176768000000000 0.126263000000000 -0.000013500000000 0.176768000000000 0.126263000000000 0.499986500000000 0.126331000000000 0.823021000000000 0.374980000000000 0.126331000000000 0.823021000000000 0.874980000000000 0.126057000000000 0.822871000000000 0.458249500000000 0.126057000000000 0.822871000000000 0.958249500000000 0.126057000000000 0.822871000000000 0.125084000000000 0.126057000000000 0.822871000000000 0.625084000000000 0.126331000000000 0.823021000000000 0.208353500000000 0.126331000000000 0.823021000000000 0.708353500000000 0.126339000000000 0.823010000000000 0.291666500000000 0.126339000000000 0.823010000000000 0.791666500000000 0.823021000000000 0.873639000000000 0.333333333333333 0.823021000000000 0.873639000000000 0.833333333333333 0.822976000000000 0.873651000000000 0.416641500000000 0.822976000000000 0.873651000000000 0.916641500000000 0.823232000000000 0.873737000000000 0.083347000000000 0.823232000000000 0.873737000000000 0.583347000000000 0.822976000000000 0.873651000000000 0.166666666666667 0.822976000000000 0.873651000000000 0.666666666666667 0.823021000000000 0.873639000000000 0.250008500000000 0.823021000000000 0.873639000000000 0.750008500000000 0.873669000000000 0.176979000000000 0.374980000000000 0.873669000000000 0.176979000000000 0.874980000000000 0.873943000000000 0.177129000000000 0.458249500000000 0.873943000000000 0.177129000000000 0.958249500000000 0.873943000000000 0.177129000000000 0.125084000000000 0.873943000000000 0.177129000000000 0.625084000000000 0.873669000000000 0.176979000000000 0.208353500000000 0.873669000000000 0.176979000000000 0.708353500000000 0.873661000000000 0.176990000000000 0.291666500000000 0.873661000000000 0.176990000000000 0.791666500000000 0.176979000000000 0.126361000000000 0.333333333333333 0.176979000000000 0.126361000000000 0.833333333333333 0.177024000000000 0.126349000000000 0.416641500000000 0.177024000000000 0.126349000000000 0.916641500000000 0.176768000000000 0.126263000000000 0.083347000000000 0.176768000000000 0.126263000000000 0.583347000000000 0.177024000000000 0.126349000000000 0.166666666666667 0.177024000000000 0.126349000000000 0.666666666666667 0.176979000000000 0.126361000000000 0.250008500000000 0.176979000000000 0.126361000000000 0.750008500000000 #Definition of the: planewave basis set ecut 20 pawecutdg 40 ecutsm 0.5 #Gives the number of band, explicitely nband *555 #Definition of the k-point grid kptopt 0 nkpt 1 kpt 0 0 0 # Define the SCF nstep 1000 toldff 5.0d-5 diemac 4.0 # Define the spin polarization spinat 0 0 7 645*0 nsppol 2 nspden 2 # DFT+U usepawu 1 lpawu 3 -1 -1 -1 -1 -1 upawu 7 0 0 0 0 0 eV jpawu 0.7 0 0 0 0 0 eV