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Љ$$A$lj$D$X$Ճ$‰$;t$x$$$DŽ$$$@D$p9D$`$<$$DŽ$8+D$`$$$L$H$DNj$9D$h$$uD$X|$hDŽ$D$XD$X$T$X$$P1;\$HD$XD$Xu ى$$d$ω$`$$\$‰+$‹$Nj|$PЉ$$0$K$9$l$Pt,$D$$,ŋ$l$P$;\$H*{$l$`$\<$|$h$$$¡Ћ$‹$P$$$$Ë$DNj|$P$<NjD$H$$$$P$D$P$DD$H$$D$pD$XD$xhNjD$h;$X$$$$\$xrD$`;D$p$T$xX)v9f9uT$PL$H;\$Xuڋ$D$x$$$$9$u$$$$$$9$&$$DŽ$4$,D$p$+D$`lj$$L$9tl$XL$H$$d)ى$$+|$h|$X$+D$hL$HDŽ$D$XD$p+D$`)ى$$$+D$hljD$X$X9$dŋL$H$);$$+D$xljD$p$$9$L$H$$$$)+$+D$x$$'$dL$Hlj$$)9E$$+$Ɖ$$9L$H$$)p)$DŽ$$$T$`DŽ$M)؉$$+D$h$$D$XpL$H$$)9h$D$ D$$D$D$D$D$D$D$ D$$$5t8$D$D$ D$$$$$-$$D$X$l$`-$D$H$l$h-ǡl$p-|$PD$x$-$))9$z$T$X$ыT$pT$h Ћ$L$`T$X$ $ЋT$x‹D$PD$PD$Hh;t$H$ ƒ9u$$T$X;|$Puݔ$(\$HD$HV$-H$$D$X$l$`-L$D$H$l$h-dǡHl$p-d|$PD$xL$-X$X))9$y$L$X$4ˋL$p `L$h`ȋ `$\$`L$X$ `Ë$ȋL$x D$PD$PD$Hh;T$H$ 9u$$L$X;|$Pu48 D$<$$(ۄ$$ݜ$(݄$(t$$5 D$h$$$$t$X5,š\$xL$p =D$P$$$ 0l$H‰$($$$))9hl$`-$$D$hЋT$p$,Nj|$x$$$l$h$$Ћ$ȋ$=  ,‰T$x,$$$؋$<É|$p~t$X$=$$$= $$D$Pl$Hp|$X$9N\$pxL$xT$h;l$Pt&$ ƒ9u$$$;$u$D$h$D$x$D$pD$`$9D$`l鍄$D$ݜ$$W $h$l$|-D$h$x$T$p|$`=D$X$$-$$5$Ë$T$x$-$=$$$$T$Pt$H5$$9ȋ=-$P$$$$-$T$p=‹$$Ћ$؋D$X$D$h$\$H$؋D$PD$x$$$$$$$A$$$$$|$`$$$D$xD$hD$pA$F$w$$9$$$$$$$$$9h$$D$H$D$P\$`D$X9 PAW hartree energy AE =',F17.8,' Ry' /' -> PAW hartree energy PS =',F17.8,' Ry' /' -> PAW xc energy AE =',F17.8,' Ry' /' -> PAW xc energy PS =',F17.8,' Ry' /' -> total E_H with PAW =',F17.8,' Ry'/' -> total E_XC with PAW =',F17.8,' Ry' )( ' smearing contrib. (-TS) =',F17.8,' Ry' )( ' pot.stat. contrib. (-muN) =',F17.8,' Ry' )(/' total energy =',0PF17.8,' Ry' /' Harris-Foulkes estimate =',0PF17.8,' Ry' /' estimated scf accuracy <',0PF17.8,' Ry' )(/' total energy =',0PF17.8,' Ry' /' Harris-Foulkes estimate =',0PF17.8,' Ry' /' estimated scf accuracy <',1PE17.1,' Ry' )(/' total magnetization =', F9.2,' Bohr mag/cell', /' absolute magnetization =', F9.2,' Bohr mag/cell' )(/' total magnetization =',3F9.2,' Bohr mag/cell' ,/' absolute magnetization =', F9.2,' Bohr mag/cell' )( ' Magnetic field =',3F12.7,' Ry' )( ' lambda =',F11.2,' Ry' )(/' convergence has been achieved in ',i3,' iterations' )deletekeepformattedrestart_eunformattedrestart_exx(5x,"Error in EXX restart!")(5x,"Calculation (EXX) restarted from iteration #", i6)(/' EXX convergence NOT achieved after ',i3,' iterations: stopping' )(5x,"Calculation (EXX) stopped during iteration #", i6)dexx:dexx is negative! Check that exxdiv_treatment is appropriate for the system, or ecutfock may be too low(/,A2,' total energy =',0PF17.8,' Ry' /' Harris-Foulkes estimate =',0PF17.8,' Ry' )!! (' est. exchange err (dexx) =',0PF17.8,' Ry' )(' est. exchange err (dexx) =',1PE17.1,' Ry' )( ' - averaged Fock potential =',0PF17.8,' Ry' )( ' + Fock energy =',0PF17.8,' Ry' )(/' EXX self-consistency reached' )(/' scf convergence threshold =',1PE17.1,' Ry' )(/5x,"EXX: now go back to refine exchange calculation")(5x,"Calculation (EXX) stopped after iteration #", i6)zD?{Gz?vIh%<=?-DT! -DT!@-DT! @Hz>MbP?:0yE>xLdth&b &@D]f:dtl|Q{ex&Pik-Hnpw-LN&XB B) t H ? BK tv t w t0 n B tX nw evcw0.### @## #@ 7*b }*YT-T&XT &T&Tq-T\- TU-T *IT *TH- T *T-TF*^T*7T*T*TI*S  *{ & '&tr2 &lmd  *W [-f|- +--E[@-x [ +5" -ae*,,,B--- R * iskd Rp/-G H-HI&H HV&-c-@ H<-- etJ.wg&(A $ nks- ngkt$F &F-Fw*( F:*JFq&0.-H### 4exx*{**0FLd **bFxg*r v&0+A{+&+&+ &w +&+K*-6F-&Rb-hx-~-   *** -!K1( $a!"&!!!!!!! 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