ELF4(UWVS=9 [DŽ$DŽ$DŽ$DŽ$T$$DŽ$$D$D$$D$D$$$DŽ$$$DŽ$DŽ$ $DŽ$DŽ$D$D$$$$% $DŽ$DŽ$$DŽ$DŽ$DŽ$$D$l)D$LD$DD$XD$HD$4$D$0HD$@v$DŽ$DŽ$"$DŽ$DŽ$DŽ$D$lD$D$$D$-|$$$$D$$DŽ$DŽ$%$DŽ$D$D$$D$DD$$D$$D$DT$,BT$HHBBBB B(B0B8B@T$,$T$PR4T$\D$,$L$,F8ɉ\$P$L$,F<ɉ\$8$L$,T$\k-WPWPW P WPWPWPWPW D$8D$PɉP W$P$W(P(W,P,&ء$DŽ$DŽ$G$DŽ$DŽ$/DŽ$D$lD$D$$E$D$,D$l$$$u ;l$,uى$1$DŽ$DŽ$H$DŽ$DŽ$DŽ$D$4D$8D$8D$$(T$$u $uӉ$1$DŽ$DŽ$I$DŽ$DŽ$DŽ$D$4D$8D$8D$$(T$$u $uӉ$1$DŽ$DŽ$K$DŽ$8DŽ$,DŽ$D$lD$D$$D$0D$8D$8D$$(T$$uHuӉ$1$DŽ$DŽ$L$DŽ$dDŽ$DŽ$D$0D$8D$8D$$(T$$uHuӉ$1$DŽ$DŽ$M$DŽ$zDŽ$DŽ$D$0D$8D$8D$$(T$$uHuӉ$D$@-D$0HD$4$D$HHl$,D$L@D$D;D$XD$ltjD$@DŽ$DŽ$ DŽ$DŽ$WD$LD$D$H$FFD$ D$ D$D$$Q$$D$$D$ D$D$D$D$D$ D$\$$D$ D$D$D$D$D$ D$D$$$9t,D$D$ D$D$$D$ 7D$-D$D$D$D$ D$D$$$[^_]Ívt&ɡ$DŽ$DŽ$9$DŽ$DŽ$KDŽ$0\$p 8\$x  ( @ݜ$D$lD$D$$E$D$,t&D$l$$$u ;l$,uD$1t$$$$DŽ$DŽ$;$DŽ$DŽ$-DŽ$D$4D$8D$8D$$(T$$u $uӍF1D$D$$$$DŽ$DŽ$=$DŽ$0DŽ$.DŽ$D$4D$8D$8D$$(T$$u $uӍF1D$D$$$$DŽ$DŽ$@$DŽ$`DŽ$IDŽ$D$lD$D$$D$0D$8D$8D$$(T$$uHuӍD$p1D$D$$$$DŽ$DŽ$B$DŽ$DŽ$+DŽ$D$0D$8D$8D$$(T$$uHuӍD$x1D$D$$$$DŽ$DŽ$D$DŽ$DŽ$,DŽ$D$0D$8D$8D$$(T$$uHuӍ$D$D$$$Nt&$DŽ$DŽ$DŽ$DŽ$$$vD$ D$D$D$D$D$ D$\$$D$D$D$D$ D$D$$$9t,D$ D$ D$D$$D$7D$-D$D$D$ D$D$$$$DŽ$DŽ$DŽ$DŽ$DŽ$$$ DŽ$ DŽ$tDŽ$,$$DŽ$$D$D$$$t&DŽ$DŽ$DŽ$*D$ D$ D$D$$D$$D$ D$D$D$D$D$ D$\$$D$ D$D$D$D$D$ D$D$$$9t,D$D$ D$D$$D$ 7D$-D$D$D$D$ D$D$$'Sx\$$D$$D$(D$ D$L@D$P*D$D$$1D$$IЉT$$$D$$D$(D$ D$LjD$PD$D$ D$$$x[Í&UWVSD$,D$;\$\t$(ix\D$9UltrD$=asofD$At D$E D$I D$M D$Q D$U fL$YD$[ ixdu$D$dD$hD$`DŽ$DŽ$=D$\D$,D$D$$D$,D$ix$@D$D$$T$,D$ǍD$ D$0D$D$4$HD$4D‰$T$0D$ |$T$ŋD$4l$D$$D$4~T$0t $D$4lj|$l$$t,$$$D$dD$hD$`DŽ$jDŽ$D$\D$,D$ ix$XD$$$D$dD$hD$`DŽ$DŽ$$D$\D$9D$$#$HD$D$9D$D$,D$ix$D$$$D$dD$hD$`DŽ$DŽ$D$\D$,D$PixD$ D$0D$D$4$D$4$D$D$0D$|$4~D$0t$$D$,ix ix`S$D$dD$hD$`DŽ$<DŽ$JD$\D$,D$$iD$D$,D$ix$D$$D$, D$(ix:fD$hDŽ$$DŽ$D$\D$`D$t$$T$,D$ixD$($D$$D$(P9ljT$(t* D$dID$hDŽ$DD$, ixʋ\tYD$d$D$hDŽ$D$`DŽ$,D$\$D$,9D$PT$,ļ[^_]Í&D$9NormD$=-conD$AservD$Eing v$D$dD$hD$`DŽ$DŽ$D$\D$D$ $D$,D$ ixD$ D$0D$D$4$D$4$D$D$0D$l$4~D$0t$$D$,$D$dD$hD$`DŽ$DŽ$D$\D$D$($$It& D$9ProjD$=ectoD$Ar auD$EgmenD$Ited-D$MwaveD$Q D$U fl$YD$[ zt&D$9D$$#IЍzD$T$T$D$D$<$T$ōD$9D$ l$"]ED$9ED$=ED$AE D$EED$IED$MED$QED$UE fD$YE"D$[,$&$D$hDŽ$D$`DŽ$mD$\D$,D$ix$D$L$,< ix8~at&9tLL$,ixD$‹$‰D$D$\t$D$,It&D$9|$l$$#)D$D$9D$ <$~UWVS1''D$$$K.$DŽ$DŽ$Y$DŽ$lDŽ$DŽ$D$D$$D$D$$D$D$$D$D$$D$D$$$DŽ$$DŽ$[DŽ$p$DŽ$ODŽ$D$D$$D$D$$D$D$$$$DŽ$DŽ$_$DŽ$DŽ$DŽ$D$D$$D$D$$D$D$$$R-y =k 5to Y$DŽ$DŽ$DŽ$ DŽ$2$DŽ$$$$DŽ$DŽ$$DŽ$0 DŽ$DŽ$D$D$$D$D$$D$D$$$> 1 6  $|$TDŽ$DŽ$DŽ$d DŽ$(DŽ$$D$Tt&l$Tt2D$|$$D$t$$$t$$DŽ$DŽ$DŽ$ DŽ$mDŽ$$D$P&D$P1D$D$$v,D=D$D$$$uuփt$Pu$$DŽ$DŽ$DŽ$ DŽ$uDŽ$$D$PD$P1D$D$$v,D=D$D$$$uuփt$Pu$f$DŽ$DŽ$$DŽ$@DŽ$*DŽ$D$$1D$$IЉT$$$DŽ$DŽ$$DŽ$jDŽ$DŽ$D$ D$$$$DŽ$DŽ$$DŽ$t DŽ$=DŽ$$D$d\$hD$D$ $DŽ$DŽ$$DŽ$ DŽ$0DŽ$|$D$$t$D$$D$D$$D$D$$ix@D$D$hD$D$$$D$;l$ l$d D$ D$D$$? D$ D$D$$ D$ D$D$$7D$ D$D$$ -=ti$DŽ$DŽ$DŽ$DŽ$DŽ$$$D$D$$$DŽ$DŽ$$DŽ$%DŽ$DŽ$$$DŽ$DŽ$$DŽ$<DŽ$ADŽ$$$DŽ$DŽ$ DŽ$DŽ$-DŽ$$-D$\ED$t$\&D$t$$D$$@D$D$t$$ D$$щT$$uu;|$|$\W$ 51ɅI΅/"1҃I1=ʍ 1O!EЉ$D$L!5D$\018@\$\$ \$(<\$0 TD$L\$8(\$@vBBD$D$ D$(XD$0D$8D$@XX9uء$DŽ$DŽ$7$DŽ$DŽ$DŽ$$$DŽ$DŽ$9$DŽ$DŽ$UDŽ$$$DŽ$DŽ$<$DŽ$$DŽ$-DŽ$D$\sL$Lt$\D$(t$ L$t&t$D$$D$$@D$t$1D$$D$x7D$D$$$uӃD$;l$(l$\t$ X$DŽ$DŽ${$DŽ$d DŽ$)DŽ$D$D$$$%$DŽ$DŽ$$DŽ$DŽ$-DŽ$$D$D$$=ݜ$$-t$DŽ$DŽ$$DŽ$@DŽ$PDŽ$$D$d D$v$DŽ$DŽ$$DŽ$DŽ$DŽ$|$D$$t$D$$$;l$l$dn\$DŽ$DŽ$$DŽ$ DŽ$<DŽ$$w$DŽ$DŽ$$DŽ$$$DŽ$DŽ$$DŽ$, DŽ$)DŽ$$DŽ$$DŽ$DŽ$U $DŽ$DŽ$D$D$$$$DŽ$DŽ$$DŽ$p DŽ$&DŽ$D$D$$$$DŽ$DŽ$$DŽ$ DŽ$-DŽ$D$$D$$$DŽ$DŽ$$DŽ$< DŽ$(DŽ$D$D$$$$DŽ$DŽ$DŽ$$$v$DŽ$DŽ$$DŽ$ DŽ$$DŽ$$D$D$$=ݜ$$gf$D$L$҉D$8tD$8|$8D$8D$` DŽ$IDŽ$TDŽ$DŽ$$DŽ$$D$`D$D$$$ |$8c$DŽ$DŽ$X$DŽ$DŽ$&DŽ$$D$8D$XD$0D$XD$D$ D$(f1$DŽ$DŽ$[$DŽ$0DŽ$+DŽ$D$(D$$D$D$>D$D$$$uu׉l$D$$$D$ D$;D$0D$XD$ &$DŽ$]DŽ$$DŽ$/DŽ$D$D$$$rvDŽ$RDŽ$DŽ$?$DŽ$DŽ$_$DŽ$[DŽ$DŽ$D$>D$d$$&$DŽ$DŽ$b$DŽ$DŽ$DŽ$$D$8D$XjD$ $D$0D$XD$D$(EEEˡ$DŽ$DŽ$j$DŽ$0DŽ$+DŽ$ݜ$ (ݜ$ 0 8 @ݜ$D$(D$$D$t$0D$t$$$u$9uԋD$D$$D$$|$XD$;|$ $DŽ$DŽ$o$DŽ$DŽ$bDŽ$D$D$$D$D$4$D$D$8$D$D$<$$<-=p5  u@$DŽ$DŽ$DŽ$$[^_]á$DŽ$DŽ$~$DŽ$LDŽ$%DŽ$$DŽ${$DŽ$DŽ$q$DŽ$DŽ$$$DŽ$DŽ$$DŽ$DŽ$DŽ$xB&9t4D$$‰D$$tʼn$$DŽ$DŽ$$DŽ$DŽ$DŽ$$$DŽ$DŽ$$DŽ$DŽ$DŽ$x At&9t6D$$PЉD$$tÉ$f$DŽ$DŽ${DŽ$ DŽ$)DŽ$$$$DŽ$DŽ$zDŽ$DŽ$#DŽ$$$$DŽ$DŽ$yDŽ$DŽ$#DŽ$$$8$DŽ$DŽ$xDŽ$DŽ$WDŽ$$$$DŽ$DŽ$s$DŽ$DŽ$bDŽ$D$D$$D$D$4$D$D$8$D$D$<$$ $DŽ$DŽ$W$DŽ$QDŽ$DŽ$D$KD$$$bD$wplaiD${n D$ $DŽ$DŽ$O$DŽ$TDŽ$QDŽ$D$`D$D$$D$$ 1D$$IЉT$D$D$$$$DŽ$DŽ$a$DŽ$DŽ$DŽ$D$D$$D$D$$D$D$$D$wD$ D$$$$DŽ$DŽ$`$DŽ$DŽ$6DŽ$D$D$$$y$DŽ$DŽ$$DŽ$DŽ$xt&9D$$‰D$$tDŽ$DŽ$ DŽ$25$DŽ$DŽ$ $DŽ$4DŽ$$t&$DŽ$DŽ$$DŽ$ DŽ$ DŽ$t$D$$$|$Tu$DŽ$DŽ$$DŽ$ DŽ$2DŽ$$t&$DŽ$DŽ$$DŽ$ DŽ$ DŽ$t$D$$$|$Tu$DŽ$DŽ$$DŽ$DŽ$ODŽ$D$D$$$$DŽ$DŽ$$DŽ$DŽ$DŽ$D$9D$$$D$dMD$D$ $z7u9z2u4z/u1z&@ f؋$DŽ$DŽ$$DŽ$)DŽ$DŽ$D$l$$D$D$$D$D$t$$ ݜ$D$t$$ ݜ$D$t$$ ݜ$D$t$$ ݜ$$GD$;D$ D$dgDŽ$DŽ$DŽ$ DŽ$5D$wlocaD${l-TFD$ D$wTF D${ D$ $DŽ$DŽ$$DŽ$@DŽ$IDŽ$D$D$$$ D$d3|$d/}x~E9ȉD$dztًu$L$DŽ$$DŽ$DŽ$DŽ$DŽ$D$D$$D$|$$D$D$$ D$$D$ݜ$$$L$5f$DŽ$DŽ$DŽ$DŽ$1DŽ$$$$L$DŽ$$DŽ$DŽ$DŽ$DŽ$D$D$$D$|$$D$D$$$D$D$$ ݜ$D$D$$D$|$$D$D$$T$L$DŽ$$DŽ$ DŽ$DŽ$DŽ$D$D$$D$|$$D$D$$$D$D$$ ݜ$D$D$$D$|$$D$D$$$D$D$$ݜ$D$D$$D$|$$D$D$$$ND$D$$ݜ$D$D$$D$|$$D$D$$Nc$L$DŽ$$DŽ$DŽ$DŽ$DŽ$D$D$$D$|$$D$D$$$D$D$$ ݜ$D$D$$D$|$$D$D$$$D$D$$ݜ$D$D$$D$|$$D$D$$N$D$1summary.f90(/5x,"No symmetry found")(/5x,i2," Sym. Ops., with inversion, found ", "(",i2," have fractional translation)")(/5x,i2," Sym. Ops., with inversion, found")(/5x,i2," Sym. Ops. (no inversion) found ", "(",i2," have fractional translation)")(/5x,i2," Sym. Ops. (no inversion) found")(10x,"(note: ",i2," additional sym.ops. were found ", "but ignored",/,10x," their fractional translations ", "are incommensurate with FFT grid)",/)(/)(36x,"s",24x,"frac. trans.")(/6x,"isym = ",i2,5x,a45/)Time Reversal (17x," (",3(i6,5x), " ) ( ",f10.7," )")(17x," (",3(i6,5x), " ) ( ",f10.7," )"/)(1x,"cart. ",3x,"s(",i2,") = (",3f11.7, " ) f =( ",f10.7," )")(17x," (",3f11.7, " ) ( ",f10.7," )")(17x," (",3f11.7, " ) ( ",f10.7," )"/)(17x," (",3(i6,5x)," )")(17x," (",3(i6,5x)," )"/)(1x,"cart. ",3x,"s(",i2,") = (",3f11.7," )")(17x," (",3f11.7," )")(17x," (",3f11.7," )"/)point double group ?summarypoint group ?(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " ) f =( ",f10.7," )")(/5x,"vdW kernel table read from file ",a)(5x,"MD5 check sum: ", a ) + core correction(/5x,"PseudoPot. #",i2," for ",a2," read from file:", /5x,a)( 5x,"Pseudo is ",a,", Zval =",f5.1)(5x,A)(5x,a,a)Shape of augmentation charge: 1/r Coulomb pseudo(5x,"Using radial grid of ", i4, " points, ", i2," beta functions with: ")(15x," l(",i1,") = ",i3)(14x," l(",i2,") = ",i3)(5x,"Q(r) pseudized with 0 coefficients ",/)(5x,"Q(r) pseudized with ", i2," coefficients, rinner = ",3f8.3,/ 52x,3f8.3,/ 52x,3f8.3)(/,5X,'Title: ',/,5X,A75)( /,/,5X, 'bravais-lattice index = ',I12,/,5X, 'lattice parameter (alat) = ',F12.4,' a.u.',/,5X, 'unit-cell volume = ',F12.4,' (a.u.)^3',/,5X, 'number of atoms/cell = ',I12,/,5X, 'number of atomic types = ',I12)(5X, 'number of electrons = ',F12.2,' (up:',f7.2,', down:',f7.2,')')(5X, 'number of electrons = ',f12.2)(5X, 'number of Kohn-Sham states= ',I12,/,5X, 'kinetic-energy cutoff = ',F12.4,' Ry',/,5X, 'charge density cutoff = ',F12.4,' Ry')(5X, 'cutoff for Fock operator = ',F12.4,' Ry')(5X, 'convergence threshold = ',1PE12.1,/,5X, 'mixing beta = ',0PF12.4,/,5X, 'number of iterations used = ',I12,2X,A,' mixing')(5X,"nstep = ",I12,/)(5X, "Noncollinear calculation with spin-orbit",/)(5X, "Non magnetic calculation with spin-orbit",/)(5X, "Noncollinear calculation without spin-orbit",/)( 5X,'A smooth kinetic-energy cutoff is imposed at ', F12.4,' Ry',/5X,'height of the smooth ', 'step-function =',F21.4,' Ry',/5X, 'width of the smooth step-function =',F21.4,' Ry',/ )(5X, "Assuming isolated system, Martyna-Tuckerman method",/)(" Using Berry phase electric field")(" Direction :", i4)(" Intensity (Ry a.u.) :", f13.10)(" Strings composed by:", i5," k-points")(" In a.u.(Ry) cartesian system of reference" )(7x,f13.10)(" In a.u.(Ry) crystal system of reference" )(" Number of iterative cycles:", i4)(/2(3X,3(2X,"celldm(",I1,")=",F11.6),/))(5X, "crystal axes: (cart. coord. in units of alat)",/, 3(15x,"a(",i1,") = (",3f11.6," ) ",/ ) )(5x, "reciprocal axes: (cart. coord. in units 2 pi/alat)",/, 3(15x,"b(",i1,") = (",3f10.6," ) ",/ ) )(/5x, "atomic species valence mass pseudopotential")cd(5x,a6,6x,f10.2,2x,f10.5,5x,5 (a2,"(",f5.2,")"))cm(/5x," cell mass =", f10.5, " AMU ")ndnm(/5x," cell mass =", f10.5, " AMU/(a.u.)^2 ")(/5x,"Starting magnetic structure ", /5x,"atomic species magnetization")(5x,a6,9x,f6.3)(/,/,5x,"Simplified LDA+U calculation (l_max = ",i1, ") with parameters (eV):")atomic species L U alpha J0 beta(5x,a6,12x,i1,2x,4f9.4)(/,/,5x,"Full LDA+U calculation (l_max = ",i1, ") with parameters (eV):")(5x,a,i2,a,f12.8)U() =(5x,2(a,i3,a,f9.4,3x))J((5x,3(a,i3,a,f9.4,3x))B((5x,4(a,i3,a,f9.4,3x))U (J (E2(E3((5x,"LDA+U on averaged j=l+1/2,l-1/2 radial WFs")(/,3x,"Cartesian axes")(/,5x,"site n. atom positions (alat units)")(6x,i4,8x,a6," tau(",i4,") = (",3f12.7," )")(/,3x,"Crystallographic axes")(/,5x,"site n. atom ", " positions (cryst. coord.)")(6x,i4,8x,a6," tau(",i4,") = (",3f11.7," )")(/5x,"number of k points=", i6, 2x, a," smearing, width (Ry)=",f8.4)(/5x,"number of k points=",i6, " (tetrahedron method)")(/5x,"number of k points=",i6)(23x,"cart. coord. in units 2pi/alat")(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)(/5x,a)Number of k-points >= 100: set verbosity='high' to print them.(/5x,"Dense grid: ",i8," G-vectors", 5x, "FFT dimensions: (",i4,",",i4,",",i4,")")(/23x,"cryst. coord.")(/5x,"Smooth grid: ",i8," G-vectors", 5x, "FFT dimensions: (",i4,",",i4,",",i4,")")(5x,"Real space treatment of Beta functions,", " V.1 (BE SURE TO CHECK MANUAL!)")(5x,"Beta functions are smoothed ")(5x,"Real space treatment of Q(r)")(5x,"Augmentation charges are smoothed ")(/,5X,"Occupations read from input ")(/,5X," Spin-up")(/,(5X,8f9.4))(/,5X," Spin-down")Integer overflow when calculating the amount of memory to allocateAllocation would exceed memory limitư>΍{@1@6+@HVn L1 'Dnst-nspnswnr1-4nr2-8nr3-<-@$-D+-Hnpl-Lnnp-Pnnr-TnglXnwl pnpp.ippRissv Y-0-4-8z-<*@0.- ### 40.- ### 40.-  ### 40.-. ### 40.-R ### 40.-v ### 40.- ### 40.- ### 40.- ### 40.- ### 40.-* ### 4 <%           o                   $ 4 D      # 2 B Q  A- * * ML|- (-| : -} ,RP Qtttt 7tD^ yPj Qt,PQtttt 7t=,PFQtttt 7tDQtsS7tst4SRtst4SgtsQ|ts,Stst44StsQtsStsKQtscStst|t4wS1tstwt-SFtsQ[tsStstt>Stst|t4StsSSSt|&St|&Qts)S5tst|t4DSWtstut4aSltsQtsStst|u"t4Sts;QtscStst|u"t4S tsQ# tsSF tst|t4 Tm tst|u"t8&S tsqQ tsT tst|u"t8S tsQ ts(T tst|u"t8BS$ tsSD t|t| 5TX t; 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