./Stage_1/vasprun.xml output for 262: (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
<?xml version="1.0" encoding="ISO-8859-1"?>
<modeling>
<generator>
<i name="program" type="string">vasp </i>
<i name="version" type="string">6.4.3 </i>
<i name="subversion" type="string">19Mar24 (build May 12 2024 01:18:22) complex parallel </i>
<i name="platform" type="string">Lin64 </i>
<i name="date" type="string">2024 09 13 </i>
<i name="time" type="string">08:19:14 </i>
</generator>
<incar>
<i type="string" name="SYSTEM">(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)</i>
<i type="int" name="ISTART"> 0</i>
<i type="string" name="PREC">Accurate</i>
<i type="string" name="ALGO">Damped</i>
<i type="logical" name="ADDGRID"> F </i>
<i type="int" name="ISPIN"> 2</i>
<i type="int" name="ICHARG"> 2</i>
<i type="int" name="INIWAV"> 1</i>
<i type="int" name="NELM"> 900</i>
<i type="int" name="NELMDL"> 2</i>
<i type="int" name="NELMIN"> 2</i>
<i type="int" name="IBRION"> -1</i>
<i name="EDIFF"> 0.00001000</i>
<i name="EDIFFG"> -0.02000000</i>
<i type="int" name="NSW"> 0</i>
<i type="int" name="ISIF"> 2</i>
<i type="int" name="NBLOCK"> 1</i>
<i name="ENCUT"> 500.00000000</i>
<i type="int" name="NBANDS"> 75</i>
<v name="RWIGS"> 2.35000000 1.44000000 1.34000000 0.99000000</v>
<v name="MAGMOM"> 0.00000000 0.00000000 0.00000000 0.00100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LREAL"> F </i>
<i name="TIME"> 0.20000000</i>
<i type="int" name="ISMEAR"> 1</i>
<i name="SIGMA"> 0.20000000</i>
<i type="int" name="NWRITE"> 1</i>
<i type="logical" name="LWAVE"> F </i>
<i type="logical" name="LCHARG"> F </i>
<i type="logical" name="LSCALAPACK"> F </i>
<i type="logical" name="LASPH"> T </i>
<i type="string" name="METAGGA">MBJ</i>
<i type="logical" name="LMIXTAU"> T </i>
<i type="int" name="VOSKOWN"> 1</i>
</incar>
<primitive_cell>
<structure name="primitive_cell" >
<crystal>
<varray name="basis" >
<v> 0.00000000 5.19451288 5.19451288 </v>
<v> 5.19451288 0.00000000 5.19451288 </v>
<v> 5.19451288 5.19451288 0.00000000 </v>
</varray>
<i name="volume"> 280.32670871 </i>
<varray name="rec_basis" >
<v> -0.09625542 0.09625542 0.09625542 </v>
<v> 0.09625542 -0.09625542 0.09625542 </v>
<v> 0.09625542 0.09625542 -0.09625542 </v>
</varray>
</crystal>
<varray name="positions" >
<v> 0.25000000 0.25000000 0.25000000 </v>
<v> 0.75000000 0.75000000 0.75000000 </v>
<v> 0.00000000 0.00000000 0.00000000 </v>
<v> 0.50000000 0.50000000 0.50000000 </v>
<v> 0.75609826 0.24390174 0.24390174 </v>
<v> 0.24390174 0.75609826 0.75609826 </v>
<v> 0.24390174 0.24390174 0.75609826 </v>
<v> 0.75609826 0.75609826 0.24390174 </v>
<v> 0.24390174 0.75609826 0.24390174 </v>
<v> 0.75609826 0.24390174 0.75609826 </v>
</varray>
</structure>
<varray name="primitive_index" >
<v type="int" > 1 </v>
<v type="int" > 2 </v>
<v type="int" > 3 </v>
<v type="int" > 4 </v>
<v type="int" > 5 </v>
<v type="int" > 6 </v>
<v type="int" > 7 </v>
<v type="int" > 8 </v>
<v type="int" > 9 </v>
<v type="int" > 10 </v>
</varray>
</primitive_cell>
<kpoints>
<generation param="Gamma">
<v type="int" name="divisions"> 3 3 3 </v>
<v name="usershift"> 0.00000000 0.00000000 0.00000000 </v>
<v name="genvec1"> 0.33333333 0.00000000 0.00000000 </v>
<v name="genvec2"> 0.00000000 0.33333333 0.00000000 </v>
<v name="genvec3"> 0.00000000 0.00000000 0.33333333 </v>
<v name="shift"> 0.00000000 0.00000000 0.00000000 </v>
</generation>
<varray name="kpointlist" >
<v> 0.00000000 0.00000000 0.00000000 </v>
<v> 0.33333333 0.00000000 0.00000000 </v>
<v> 0.33333333 0.33333333 0.00000000 </v>
<v> -0.33333333 0.33333333 0.00000000 </v>
</varray>
<varray name="weights" >
<v> 0.03703704 </v>
<v> 0.29629630 </v>
<v> 0.22222222 </v>
<v> 0.44444444 </v>
</varray>
</kpoints>
<parameters>
<separator name="general" >
<i type="string" name="SYSTEM">(Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1</i>
<i type="logical" name="LCOMPAT"> F </i>
</separator>
<separator name="electronic" >
<i type="string" name="PREC">accura</i>
<i name="ENMAX"> 500.00000000</i>
<i name="ENAUG"> 449.70400000</i>
<i name="EDIFF"> 0.00001000</i>
<i type="int" name="IALGO"> 53</i>
<i type="int" name="IWAVPR"> 10</i>
<i type="int" name="NBANDS"> 128</i>
<i type="int" name="NBANDSLOW"> -1</i>
<i type="int" name="NBANDSHIGH"> -1</i>
<i name="NELECT"> 84.00000000</i>
<i type="int" name="TURBO"> 0</i>
<i type="int" name="IRESTART"> 0</i>
<i type="int" name="NREBOOT"> 0</i>
<i type="int" name="NMIN"> 0</i>
<i name="EREF"> 0.00000000</i>
<separator name="electronic smearing" >
<i type="int" name="ISMEAR"> 1</i>
<i name="SIGMA"> 0.20000000</i>
<i name="KSPACING"> 0.50000000</i>
<i type="logical" name="KGAMMA"> T </i>
<i type="logical" name="KBLOWUP"> T </i>
</separator>
<separator name="electronic projectors" >
<i type="logical" name="LREAL"> F </i>
<v name="ROPT"> 0.00000000 0.00000000 0.00000000 0.00000000</v>
<i type="int" name="LMAXPAW"> -100</i>
<i type="int" name="LMAXMIX"> 2</i>
<i type="logical" name="NLSPLINE"> F </i>
</separator>
<separator name="electronic startup" >
<i type="int" name="ISTART"> 0</i>
<i type="int" name="ICHARG"> 2</i>
<i type="int" name="INIWAV"> 1</i>
</separator>
<separator name="electronic spin" >
<i type="int" name="ISPIN"> 2</i>
<i type="logical" name="LNONCOLLINEAR"> F </i>
<v name="MAGMOM"> 0.00000000 0.00000000 0.00000000 0.00100000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</v>
<i name="NUPDOWN"> -1.00000000</i>
<i type="logical" name="LSORBIT"> F </i>
<v name="SAXIS"> 0.00000000 0.00000000 1.00000000</v>
<i type="logical" name="LSPIRAL"> F </i>
<v name="QSPIRAL"> 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LZEROZ"> F </i>
</separator>
<separator name="electronic exchange-correlation" >
<i type="logical" name="LASPH"> T </i>
</separator>
<separator name="electronic convergence" >
<i type="int" name="NELM"> 900</i>
<i type="int" name="NELMDL"> 2</i>
<i type="int" name="NELMIN"> 2</i>
<i name="ENINI"> 500.00000000</i>
<separator name="electronic convergence detail" >
<i type="logical" name="LDIAG"> T </i>
<i type="logical" name="LSUBROT"> F </i>
<i name="WEIMIN"> 0.00000000</i>
<i name="EBREAK"> 0.00000002</i>
<i name="DEPER"> 0.30000000</i>
<i type="int" name="NRMM"> 4</i>
<i name="TIME"> 0.20000000</i>
</separator>
</separator>
<separator name="electronic mixer" >
<i name="AMIX"> 0.40000000</i>
<i name="BMIX"> 1.00000000</i>
<i name="AMIN"> 0.10000000</i>
<i name="AMIX_MAG"> 1.60000000</i>
<i name="BMIX_MAG"> 1.00000000</i>
<separator name="electronic mixer details" >
<i type="int" name="IMIX"> 4</i>
<i type="logical" name="MIXFIRST"> F </i>
<i type="int" name="MAXMIX"> -45</i>
<i name="WC"> 100.00000000</i>
<i type="int" name="INIMIX"> 1</i>
<i type="int" name="MIXPRE"> 1</i>
<i type="int" name="MREMOVE"> 5</i>
</separator>
</separator>
<separator name="electronic dipolcorrection" >
<i type="logical" name="LDIPOL"> F </i>
<i type="logical" name="LMONO"> F </i>
<i type="int" name="IDIPOL"> 0</i>
<i name="EPSILON"> 1.00000000</i>
<v name="DIPOL"> -100.00000000 -100.00000000 -100.00000000</v>
<i name="EFIELD"> 0.00000000</i>
<i type="logical" name="LVACPOTAV"> F </i>
</separator>
</separator>
<separator name="grids" >
<i type="int" name="NGX"> 54</i>
<i type="int" name="NGY"> 54</i>
<i type="int" name="NGZ"> 54</i>
<i type="int" name="NGXF"> 108</i>
<i type="int" name="NGYF"> 108</i>
<i type="int" name="NGZF"> 108</i>
<i type="logical" name="ADDGRID"> F </i>
</separator>
<separator name="ionic" >
<i type="int" name="NSW"> 0</i>
<i type="int" name="IBRION"> -1</i>
<i type="int" name="MDALGO"> 0</i>
<i type="int" name="ISIF"> 2</i>
<i name="PSTRESS"> 0.00000000</i>
<i name="EDIFFG"> -0.02000000</i>
<i type="int" name="NFREE"> 0</i>
<i name="POTIM"> 0.50000000</i>
<i name="SMASS"> -3.00000000</i>
<i name="SCALEE"> 1.00000000</i>
</separator>
<separator name="ionic md" >
<i name="TEBEG"> 0.00010000</i>
<i name="TEEND"> 0.00010000</i>
<i type="int" name="NBLOCK"> 1</i>
<i type="int" name="KBLOCK"> 1</i>
<i type="int" name="NPACO"> 256</i>
<i name="APACO"> 10.00000000</i>
</separator>
<separator name="symmetry" >
<i type="int" name="ISYM"> 2</i>
<i name="SYMPREC"> 0.00001000</i>
</separator>
<separator name="dos" >
<i type="int" name="LORBIT"> 0</i>
<v name="RWIGS"> 2.35000000 1.44000000 1.34000000 0.99000000</v>
<i type="int" name="NEDOS"> 301</i>
<i name="EMIN"> 10.00000000</i>
<i name="EMAX"> -10.00000000</i>
<i name="EFERMI"> 0.00000000</i>
</separator>
<separator name="writing" >
<i type="int" name="NWRITE"> 1</i>
<i type="logical" name="LWAVE"> F </i>
<i type="logical" name="LDOWNSAMPLE"> F </i>
<i type="logical" name="LCHARG"> F </i>
<i type="logical" name="LPARD"> F </i>
<i type="logical" name="LVTOT"> F </i>
<i type="logical" name="LVHAR"> F </i>
<i type="logical" name="LELF"> F </i>
<i type="logical" name="LOPTICS"> F </i>
<v name="STM"> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</v>
</separator>
<separator name="performance" >
<i type="int" name="NPAR"> 64</i>
<i type="int" name="NSIM"> 4</i>
<i type="int" name="NBLK"> -1</i>
<i type="logical" name="LPLANE"> T </i>
<i type="logical" name="LSCALAPACK"> F </i>
<i type="logical" name="LSCAAWARE"> F </i>
<i type="logical" name="LSCALU"> F </i>
<i type="logical" name="LASYNC"> F </i>
<i type="logical" name="LORBITALREAL"> F </i>
</separator>
<separator name="miscellaneous" >
<i type="int" name="IDIOT"> 3</i>
<i type="int" name="PHON_NSTRUCT"> -1</i>
<i type="logical" name="LMUSIC"> F </i>
<v name="POMASS"> 132.90000000 114.82000000 107.86800000 35.45300000</v>
<v name="DARWINR"> 0.00000000 0.00000000 0.00000000 0.00000000</v>
<v name="DARWINV"> 1.00000000 1.00000000 1.00000000 1.00000000</v>
<i type="logical" name="LCORR"> T </i>
</separator>
<i type="logical" name="GGA_COMPAT"> T </i>
<i type="logical" name="LBERRY"> F </i>
<i type="int" name="ICORELEVEL"> 0</i>
<i type="logical" name="LDAU"> F </i>
<i type="int" name="I_CONSTRAINED_M"> 0</i>
<separator name="electronic exchange-correlation" >
<i type="string" name="METAGGA">MBJ</i>
<i type="string" name="XC_C">1</i>
<i type="int" name="VOSKOWN"> 1</i>
<i type="logical" name="LHFCALC"> F </i>
<i type="string" name="PRECFOCK"></i>
<i type="logical" name="LSYMGRAD"> F </i>
<i type="logical" name="LHFONE"> F </i>
<i type="logical" name="LRHFCALC"> F </i>
<i type="logical" name="LTHOMAS"> F </i>
<i type="logical" name="LMODELHF"> F </i>
<i type="logical" name="LFOCKACE"> F </i>
<i name="ENCUT4O"> -1.00000000</i>
<i type="int" name="EXXOEP"> 0</i>
<i type="int" name="FOURORBIT"> 0</i>
<i name="AEXX"> 0.00000000</i>
<i name="HFALPHA"> 0.00000000</i>
<i name="MCALPHA"> 0.00000000</i>
<i name="ALDAX"> 1.00000000</i>
<i name="AGGAX"> 1.00000000</i>
<i name="AMGGAX"> 1.00000000</i>
<i name="ALDAC"> 1.00000000</i>
<i name="AGGAC"> 1.00000000</i>
<i name="AMGGAC"> 1.00000000</i>
<i type="int" name="NKREDX"> 1</i>
<i type="int" name="NKREDY"> 1</i>
<i type="int" name="NKREDZ"> 1</i>
<i type="logical" name="SHIFTRED"> F </i>
<i type="logical" name="ODDONLY"> F </i>
<i type="logical" name="EVENONLY"> F </i>
<i type="int" name="LMAXFOCK"> 0</i>
<i type="int" name="NMAXFOCKAE"> 0</i>
<i type="logical" name="LFOCKAEDFT"> F </i>
<i name="HFSCREEN"> 0.00000000</i>
<i name="HFSCREENC"> 0.00000000</i>
<i type="int" name="NBANDSGWLOW"> 0</i>
</separator>
<separator name="vdW DFT" >
<i type="logical" name="LUSE_VDW"> F </i>
<i type="int" name="IVDW_NL"> -1</i>
<i type="logical" name="LSPIN_VDW"> F </i>
<i name="ZAB_VDW"> -0.84910000</i>
<i name="GAMMA_VDW"> 1.39626340</i>
<i name="ALPHA_VDW"> 0.00000000</i>
<i name="PARAM1"> 0.12340000</i>
<i name="PARAM2"> 1.00000000</i>
<i name="BPARAM"> 6.30000000</i>
<i name="CPARAM"> 0.00930000</i>
</separator>
<separator name="model GW" >
<i type="int" name="MODEL_GW"> 0</i>
<i name="MODEL_EPS0"> 16.81960252</i>
<i name="MODEL_ALPHA"> 1.00000000</i>
</separator>
<separator name="linear response parameters" >
<i type="logical" name="LEPSILON"> F </i>
<i type="logical" name="LRPA"> F </i>
<i type="logical" name="LNABLA"> F </i>
<i type="logical" name="LVEL"> F </i>
<i name="CSHIFT"> 0.10000000</i>
<i name="OMEGAMAX"> -1.00000000</i>
<i name="DEG_THRESHOLD"> 0.00200000</i>
<i name="RTIME"> -0.10000000</i>
<i name="WPLASMAI"> 0.00000000</i>
<v name="DFIELD"> 0.00000000 0.00000000 0.00000000</v>
<v name="WPLASMA"> 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</v>
</separator>
<separator name="orbital magnetization" >
<i type="logical" name="NUCIND"> F </i>
<v name="MAGPOS"> 0.00000000 0.00000000 0.00000000</v>
<i type="logical" name="LNICSALL"> T </i>
<i type="logical" name="ORBITALMAG"> F </i>
<i type="logical" name="LMAGBLOCH"> F </i>
<i type="logical" name="LCHIMAG"> F </i>
<i type="logical" name="LGAUGE"> T </i>
<i type="int" name="MAGATOM"> 0</i>
<v name="MAGDIPOL"> 0.00000000 0.00000000 0.00000000</v>
<v name="AVECCONST"> 0.00000000 0.00000000 0.00000000</v>
</separator>
<separator name="response functions" >
<i type="logical" name="LALL_IN_ONE"> F </i>
<i type="int" name="IALL_IN_ONE"> -1</i>
<i type="int" name="NBANDS_WAVE"> -1</i>
<i type="logical" name="LFINITE_TEMPERATURE"> F </i>
<i type="logical" name="LADDER"> F </i>
<i type="logical" name="LRPAFORCE"> F </i>
<i type="logical" name="LFXC"> F </i>
<i type="logical" name="LHARTREE"> T </i>
<i type="int" name="IBSE"> 0</i>
<v type="int" name="KPOINT"> -1 0 0 0</v>
<i type="logical" name="LTCTC"> F </i>
<i type="logical" name="LTCTE"> F </i>
<i type="logical" name="LTETE"> F </i>
<i type="logical" name="LTRIPLET"> F </i>
<i type="logical" name="LFXCEPS"> F </i>
<i type="logical" name="LFXHEG"> F </i>
<i type="int" name="NATURALO"> 2</i>
<i type="logical" name="LHOLEGF"> F </i>
<i type="logical" name="L2ORDER"> F </i>
<i type="logical" name="LDMP1"> F </i>
<i type="logical" name="LMP2LT"> F </i>
<i type="logical" name="LSMP2LT"> F </i>
<i type="logical" name="LGWLF"> F </i>
<i name="ENCUTGW"> -1.60000002</i>
<i name="ENCUTGWSOFT"> -1.60000002</i>
<i name="ENCUTLF"> -1.00000000</i>
<i type="logical" name="ESF_SPLINES"> F </i>
<i name="ESF_CONV"> 0.01000000</i>
<i type="int" name="ESF_NINTER"> 15</i>
<i type="int" name="LMAXMP2"> -1</i>
<i name="SCISSOR"> 0.00000000</i>
<i type="int" name="NOMEGA"> 0</i>
<i type="int" name="NOMEGAR"> 0</i>
<i type="int" name="NBANDSGW"> -1</i>
<i type="int" name="NBANDSO"> -1</i>
<i type="int" name="NBANDSV"> -1</i>
<i type="int" name="NELMGW"> 1</i>
<i type="int" name="NELMHF"> 1</i>
<i type="int" name="DIM"> 3</i>
<i type="int" name="IESPILON"> 4</i>
<i type="int" name="ANTIRES"> 0</i>
<i name="OMEGAMAX"> -30.00000000</i>
<i name="OMEGAMIN"> -30.00000000</i>
<i name="OMEGATL"> -200.00000000</i>
<i type="int" name="OMEGAGRID"> 0</i>
<i name="CSHIFT"> -0.10000000</i>
<i type="logical" name="LSELFENERGY"> F </i>
<i type="logical" name="LSPECTRAL"> F </i>
<i type="logical" name="LSPECTRALGW"> F </i>
<i type="logical" name="LSINGLES"> F </i>
<i type="logical" name="LFERMIGW"> F </i>
<i type="logical" name="ODDONLYGW"> F </i>
<i type="logical" name="EVENONLYGW"> F </i>
<i type="int" name="NKREDLFX"> 1</i>
<i type="int" name="NKREDLFY"> 1</i>
<i type="int" name="NKREDLFZ"> 1</i>
<i type="int" name="MAXMEM"> 2800</i>
<i type="int" name="TELESCOPE"> 0</i>
<i type="int" name="NTAUPAR"> -1</i>
<i type="int" name="NOMEGAPAR"> -1</i>
<i name="DAMP_NEWTON"> 0.80000001</i>
<i name="LAMBDA"> 1.00000000</i>
</separator>
<separator name="External order field" >
<i name="OFIELD_KAPPA"> 0.00000000</i>
<v name="OFIELD_K"> 0.00000000 0.00000000 0.00000000</v>
<i name="OFIELD_Q6_NEAR"> 0.00000000</i>
<i name="OFIELD_Q6_FAR"> 0.00000000</i>
<i name="OFIELD_A"> 0.00000000</i>
</separator>
<separator name="optional k-points parameters" >
<i type="int" name="KPOINTS_OPT_MODE"> 1</i>
<i type="logical" name="LKPOINTS_OPT"> F </i>
</separator>
<separator name="solvation model" >
<i type="logical" name="LSOL"> F </i>
</separator>
</parameters>
<atominfo>
<atoms> 10 </atoms>
<types> 4 </types>
<array name="atoms" >
<dimension dim="1">ion</dimension>
<field type="string">element</field>
<field type="int">atomtype</field>
<set>
<rc><c>Cs</c><c> 1</c></rc>
<rc><c>Cs</c><c> 1</c></rc>
<rc><c>In</c><c> 2</c></rc>
<rc><c>Ag</c><c> 3</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
<rc><c>Cl</c><c> 4</c></rc>
</set>
</array>
<array name="atomtypes" >
<dimension dim="1">type</dimension>
<field type="int">atomspertype</field>
<field type="string">element</field>
<field>mass</field>
<field>valence</field>
<field type="string">pseudopotential</field>
<set>
<rc><c> 2</c><c>Cs</c><c> 132.90000000</c><c> 9.00000000</c><c> PAW_PBE Cs_sv 08Apr2002 </c></rc>
<rc><c> 1</c><c>In</c><c> 114.82000000</c><c> 13.00000000</c><c> PAW_PBE In_d 06Sep2000 </c></rc>
<rc><c> 1</c><c>Ag</c><c> 107.86800000</c><c> 11.00000000</c><c> PAW_PBE Ag 02Apr2005 </c></rc>
<rc><c> 6</c><c>Cl</c><c> 35.45300000</c><c> 7.00000000</c><c> PAW_PBE Cl 06Sep2000 </c></rc>
</set>
</array>
</atominfo>
<structure name="initialpos" >
<crystal>
<varray name="basis" >
<v> 0.00000000 5.19451288 5.19451288 </v>
<v> 5.19451288 0.00000000 5.19451288 </v>
<v> 5.19451288 5.19451288 0.00000000 </v>
</varray>
<i name="volume"> 280.32670871 </i>
<varray name="rec_basis" >
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<v> 0.09625542 0.09625542 -0.09625542 </v>
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<v> 0.24390174 0.75609826 0.24390174 </v>
<v> 0.75609826 0.24390174 0.75609826 </v>
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</structure>
<calculation>
<scstep>
<i name="CMBJ"> 1.00000000 </i>
<time name="total"> 1.91 1.92</time>
<energy>
<i name="alphaZ"> 218.27460992 </i>
<i name="ewald"> -4615.04387422 </i>
<i name="hartreedc"> -1635.33008905 </i>
<i name="XCdc"> 512.30424545 </i>
<i name="pawpsdc"> 5111.53062508 </i>
<i name="pawaedc"> -3491.87699079 </i>
<i name="eentropy"> -0.02132585 </i>
<i name="bandstr"> -135.57376055 </i>
<i name="atom"> 6183.78950611 </i>
<i name="e_fr_energy"> 2148.05294610 </i>
<i name="e_wo_entrp"> 2148.07427195 </i>
<i name="e_0_energy"> 2148.06005472 </i>
</energy>
</scstep>
<scstep>
<time name="total"> 2.78 2.80</time>
<energy>
<i name="e_fr_energy"> 1559.63697149 </i>
<i name="e_wo_entrp"> 1559.64031000 </i>
<i name="e_0_energy"> 1559.63808433 </i>
</energy>
</scstep>
<scstep>
<i name="CMBJ"> 1.22416481 </i>
<time name="total"> 1.19 1.20</time>
<energy>
<i name="e_fr_energy"> 1567.14672880 </i>
<i name="e_wo_entrp"> 1567.16217988 </i>
<i name="e_0_energy"> 1567.15187916 </i>
</energy>
</scstep>
<scstep>
<i name="CMBJ"> NaN </i>