ELF>`F@@u&YYf.1YYAWAVAUATUSHAL"AǂAHD$$APIAMHD$(IHD$I8I@II H9-HVHHHHDHH@H9uEALJA&IIXMcIIAkMLIH<I0LH4I(LHCHHH IxHI\ LHHIp@H@HLHfW@HHBfWBH9uEII IMMH9JD LHLHWI HHHKHLH@HH9uJD=H)H|$`LM+HL8=IMxHCLD$xLL$`HD$p!HDŽ$H$HD$hHHD$(MpIIIپHD$HD$H$H1H;\$`tH|$`HHtHAEALJAERoAW`f(XYf(YYY\XэVA9QA"HcI+IIIIHcI+HD$@!I)H)Ht$HMHD$PHH|$0HD$8HLD$XH2HIHD$0HIcI+I+I H|$`IHD$p!HDŽ$HD$hHIH$HT$xHD$`HIcH|$AHHLLl@IcI1IMH;l$0AEAMtH|$0HHtHH;\$`tH|$`HHtHAAfWAfWLcHcKL@A\`HHLAf(YYYY\XAg`f(XYfW%f(YY\fWYX@9D$$DHEtWAPAHA"1f.McHĘ[]A\A]A^A_fffff.AWAVAUATUSH @pwscHDŽ$ HDŽ$HDŽ$HDŽ$HDŽ$`HDŽ$HDŽ$pf8@%8@,8H Ht  Ht f Ht H$A./A fD$fD$H{@7H Ht  Ht f Ht -Hno H$ H$ f Hpwscf.eiH$ H$ $` H$ -H$ Age@H$ H$ Hlanczos =H$@%H DŽ$ DŽ$x $P DŽ$ HDŽ$X $H DŽ$t $DŽ$p $DŽ$$DŽ$H$HH$PH$XH$`H$hH$pDŽ$x DŽ$ HDŽ$H$ fD$ Ƅ$ nƄ$ 5@5H Ht  Ht f Ht 1111L$-+- DD$pE)H$@Hl$pHD$(HT$pD$pA1)L$1DE Lt$(<LK!L<"!$x H$ <tcLHDŽ$DŽ$ DŽ$DŽ$?LLH$ LAHA HLHLHy@y@~y1Ht t  f Ht$ e$t [hDŽ$ $p t*nA1H$ <u$x $ $ed$tk$~aLHDŽ$DŽ$ HDŽ$XDŽ$`NDŽ$$LDŽ$fW$f.w$f.lLHDŽ$DŽ$ HDŽ$XDŽ$`[DŽ$$L$DŽ$$X $$` 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E1LAH$E1LAH$E1LAH$E1LAH$E1LAH$E1LAH$@LA0A<HHD$(H$ LA0AH$ AE1LLDŽ$LLHDŽ$DŽ$ DŽ$DŽ$L(LH$ L楉HHuHt$(<IL9} @$ PA9ʼn$ D$ LLHJ<# L)E1DIEeDHcHHDDAADHMcHILHHJ<# L)HHLDŽ$ HDŽ$XDŽ$`6DŽ$$HLH$ LL{HLLI< H)H<$H$ H:H"A1E1DIEeEAIcD\$ HHDAADHDHAD\$ AHcHHDAHAHDHDHtHMcIaH<$LH޸KJHtHHH$ LHDŽ$DŽ$ YDŽ$<H$@HDŽ$HDŽ$PDŽ$DŽ$$ t$`H$B$ 888f.$X !8$` f. 8$ 7LHDŽ$DŽ$ HDŽ$XDŽ$`2DŽ$$L1^$P ,$IЅHcJHHHEHHD$UIHc$1҅HcHIЅHL$JHHHEHHD$ IHc$1HL$HDHH9D$}1HL$ %dHH9~D$8L$ LHLK<, L)E1DIAE AÉD$AIcD\$ HHD|$AA HDIAHT$LD\$ AHcHHDT$MALHDHMtLMcILHHJ<+ L)E1DIAE AÉD$AIcD\$ HHD|$AA HDIAH$ LD\$ AHcHHDT$MALHDHMtLMcIH<$H$ H'FHtHtH$ Df H\ HT f H H H HD$HD$ D$8$X3.E<$ 9$($f$0f)$ i$X $0$~$ ;$X $` f.;H$=D$HHD$H$|$0HD$@f$($f$0f)$ G6HD$H$H H$0L$LHDŽ$ "HDŽ$0HDŽ$8H$HDŽ$(HDŽ$HHDŽ$PHDŽ$@HDŽ$'$$ DŽ$ AH$ L$ H$X H $fDEDŽ$ D1G$ PD9$ M$ uLHDŽ$DŽ$ HDŽ$XDŽ$`)DŽ$DŽ$LLH4$LHLHc$ Hc$ H$LH@HDH$Hc$ H$LHc$ H@HDH$L$ @L$t LHDŽ$DŽ$ HDŽ$XDŽ$`)DŽ$DŽ$LLLLHLHc$ Hc$ H$LH@HDH$Hc$ H$LHc$ H@HDH$L$ P9ʼn$ tD$ L@$ t$$  $X $` X$P f.$X $~$ /LHDŽ$DŽ$ DŽ$DŽ$$ t$i<$ ,$ t$F:H|$)LHDŽ$DŽ$ HDŽ$XDŽ$`/DŽ$$LH|$H|$HL$Hf(-HDŽ$\$^fW$f.r@f.r:f(=HDŽ$\$f(^ $f. rDf.r>f(-HDŽ$\$^fW$f.r@f.r:f(=HDŽ$\$f(^ $f. rDf.r>f(%HDŽ$\$^fW$f.rn f.r`fW%f(f(f.F f.f(\Y ^ X 3$$$%LHDŽ$DŽ$ HDŽ$hDŽ$dHDŽ$XDŽ$`DŽ$0DŽ$LLLLf.f(K^$0AD;d$$$$$$$$X$X$Y$0^$ LHDŽ$DŽ$ PHDŽ$XDŽ$`DŽ$DŽ$H$X LHt$@LL$p ' $Xf( \f(fWXYf.&%%Ht$@H$P jX$ $$0f.f.|$8HcD$HHL$$D$HH _L$0HL$ L$0GfW$$YfWXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f($\$^$f(YXY^$f(\^$ ^$0-,$LHDŽ$DŽ$ DŽ$E1DŽ$*$LHDŽ$DŽ$ ^HDŽ$XDŽ$`#$DŽ$^^LLLLDIAnHcHHDAADHHcIH!H$ L楉HtLH$ LHDŽ$DŽ$ DŽ$<H$@HDŽ$HDŽ$PDŽ$DŽ$LHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$DŽ$LLLHDŽ$DŽ$ HDŽ$XDŽ$` DŽ$DŽ$LLLLHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$DŽ$LLDŽ$ DLHDŽ$DŽ$ HDŽ$hDŽ$dHDŽ$XDŽ$`DŽ$0DŽ$$HLY,$$HLY,$$HLY,$L$ P=$ LHDŽ$DŽ$ DŽ$DŽ$$ fWHDŽ$X HDŽ$$` H$X H$P f.HH[$X X$$` X$P $f.$X wrY$jl$PL$HDŽ$DŽ$ .HDŽ$XH$YDŽ$`DŽ$Y$DŽ$Xf(,$Yf(D$hYXf(^L$`T$XH$X LD$hHL$<$HLfW=f($T$XHL$L$`$HL^fW$L H$P $X H$$P ^L$X^$X Y$$P Y$^fW$.X$L$X$$X YY$P $X $P :$0H$:^$X $0x1wAEHIu$ 1E1DIEeEAIcD\$ HHDAAHƹDDHAHT$LD\$ AHcHHDMHAE1DIEeEAIcD\$ HHDAAHDDHAH$ LD\$ AHcHHDMAHDHDHHtHMcIH<$LH޸)HHHLHHJ<+ L)zDŽ$ HDŽ$XDŽ$`H$81D$ DŽ$ L$ H$ E$ Hc*$| LHPHHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$^^$LLHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$$Hc$ LH0LLHDŽ$DŽ$ HDŽ$XDŽ$`,DŽ$$Hc$ LHL$ CA9މ$ Z$ D$x DŽ$| DŽ$ A)H$$ AH$D$ E1HHcHiҗHiH$f(HH4ֺIHH+DDŽ$ E1ɃHHHID9EuLetHDŽ$DŽ$ HDŽ$XDŽ$`c?5t$0H$H$H H$0LHDŽ$ "HDŽ$0HD$H$H$HDŽ$8HDŽ$(IHDŽ$HHDŽ$PHDŽ$@HDŽ$ǃ$P D$ DŽ$ EE|L$ H$ H$X EDŽ$ &LHDŽ$DŽ$ HDŽ$XDŽ$`)DŽ$DŽ$LLHLHLHc$ Hc$ H$LH@HDH$Hc$ H$LHc$ H@HDH$L$ PA9Ɖ$ $ PA9ʼn$ t D$ $$X$X$Y$0^$LHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$DŽ$H$X LH$LL$P $YX$X ^$X $LHHJ|% L)LHDŽ$DŽ$ HDŽ$XDŽ$`SDŽ$$LLHDŽ$DŽ$ HDŽ$XDŽ$`DŽ$$H$LH$` LH$LLLHDŽ$DŽ$ HDŽ$XDŽ$`-DŽ$$H$LLLHDŽ$DŽ$ HDŽ$XDŽ$`6DŽ$$$H$$L\fTY^$LLHDŽ$DŽ$ DŽ$DŽ$]1H$ LHHJ|% L)LHDŽ$DŽ$ UHDŽ$XDŽ$`7DŽ$$H$ LH$LLLHHJ|- L)HH$LHHHHD$J<# L)HK>HHHʾfWHRZYfWXY^Jf(\^JHuH0H9uHDŽ$DŽ$ 6HDŽ$XDŽ$`DDH$LHDŽ$DŽ$ _DŽ$<H$@HDŽ$HDŽ$PDŽ$DŽ$LHDŽ$DŽ$ bHDŽ$XDŽ$`XDŽ$DŽ$L$$YY$YXX %^$Y^$Y^YD$P$X $Zf髵HDŽ$DŽ$ HDŽ$XDŽ$`efϹyfefQ1111ffHL$HHʾfWHRZYfWXY^Jf(\^JHuH0H9uXX X Y$A111飉11n11w1N111X1 f ^$0LLHDŽ$DŽ$ HDŽ$XDŽ$`2DŽ$$L^$P ,$I؅Hc-HHHEHHD$Hc$1҅HcHIЅHL$HHHEHHD$ jHc$1HL$HDHH9D$}1HL$ -lHH9}W1雅11Њ1111闈11f"1Il;uTUnable to solve tridiagonal systemcalc_chi?Warning: Only a single CPU will be used!TDDFPT_PPlr_inputreading lr_input namelistlr_calculate_spectrumdavidsondavidEELS + Davidson is not supported!read.plotunknown("#",2x,"Energy(Ry)",10x,"total",13x,"X",13x,"Y",13x,"Z")("# Broadening is: ",5x,F10.7,5x,"Ry") The spectrum is in file: (5E20.8)noItermax0 is less than 150, no extrapolation scheme can be used!no tmp_eels/(5x,"All polarization axes will be considered to be equal.")Unsupported symmetry operationUnsupported unit system(5x,"Such a high verbosity is not supported when non-default units are used")(5x,"Warning, omeg, omegmax and delta_omeg depreciated, use start,end,increment instead").beta_gamma_z.datError reading fileread_b_g_z_fileoldformatted(/5X,"Reading ",I6," Lanczos steps")(/5X,"Reading ",I6," Lanczos steps for direction ",I1)(5X,I6," steps will be considered",/)Error in itermax0(5X,I6," steps will be considered")Error in Itermax0constant(/5x,"Polarization direction:",I1)(5x,"Lanczos coefficients:")(5x,"Average =",3F15.8)(5x,"Average oscillation amplitude =",F15.8)(/5x,"Data ready, starting to calculate observables...")(/5x,"Broadening = ",f15.8," Ry").plot_chi.dat.beta_term.dat.beta_term. (i5,2x,e21.15)(/5x,"Output file name for the susceptibility: ",A20)(/5x,"Output file name: ",A20)(/,5x,"chi_i_j: dipole polarizability tensor in units of e^2*a_0^2/energy").plot_eps.dat(/5x,"Output file name for the inverse and direct dielectric function: ",A20)(/,5x,"S: oscillator strength in units of 1/energy")(/,5x,"S(\hbar \omega) = 2m/( 3 \pi e^2 \hbar) \omega sum_j chi_j_j")(/,5x,"S(\hbar \omega) satisfies the f-sum rule: \int_0^\infty dE S(E) = N_el ")(/,5x,"Insufficent info for S")(/,5x,"Functions are reported in \hbar.\omega Energy unit is (Ry)")(/,5x,"Functions are reported in \hbar.\omega Energy unit is (eV)")Unsupported units (nm).(/,5x,"Functions are reported in (nm), Energy unit is (eV) ")(/,5x,"Static charge-density susceptibility:")(/,5x,"Static dipole polarizability tensor:")(5x,"chi_",i1,"_",i1,"=",2x,e21.15," + i",e21.15)("#",8x,"Frequency (eV)",11x,"Re(1/eps)",12x, "-Im(1/eps)",15x,"Re(eps)",16x,"Im(eps)")(/,5x,"Will attempt to calculate perceived color")(/,5x,"Will not calculate perceived color")("#Chi is reported as CHI_(i)_(j) \hbar \omega (Ry) Re(chi) (e^2*a_0^2/Ry) Im(chi) (e^2*a_0^2/Ry) ")("#Chi is reported as CHI_(i)_(j) \hbar \omega (eV) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV) ")("#Chi is reported as CHI_(i)_(j) wavelength (nm) Re(chi) (e^2*a_0^2/eV) Im(chi) (e^2*a_0^2/eV) ")("# S(E) satisfies the sum rule ")(5x,"chi_",i1,"_",i1,"=",2x,3(e21.15,2x))(5x,"S(E)=",2x,2(e21.15,2x))(5x,5(e21.15,2x))(5x,"Possible peak at ",F15.8," Ry; Intensity=",E11.2)(5x,"Integral of absorbtion coefficient ",F15.8)(/5x,"The f-sum rule is given by Eq.(6) in Comput. Phys. Commun. 196, 460 (2015).")(5x,"Integration in the range from",1x,f6.2,1x,"to",1x,f6.2,1x,"eV."/, 5x,"The number of valence (and semicore) electrons in the unit cell:",1x,f6.2)(5x,"The exact number of electrons:",1x,f6.2)(5x,"The violation of the f-sum rule:",1x,f6.2,1x,"%")(5x,"Perceived color analysis is experimental")-spectra.ppmUNKNOWN(A2)P6(I0,' ',I0)(A)255(5x,"Perceived R G B ",3(F15.8,1X))-perceived.ppm(3A1)(5x,"Integral test:",F15.8,"actual: ",F15.8:)Calculation is finished.Dtddfpt_calculate_spectrum.f90itermaxitermax0itermax_actualextrapolationendincrementstartipoloutdirprefixepsilsym_opverbosityunitsomegomegmaxdelta_omegtdeign_fileeelsbeta_storegamma_storezeta_storeabcrInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 243 of file tddfpt_calculate_spectrum.f90At line 244 of file tddfpt_calculate_spectrum.f90At line 245 of file tddfpt_calculate_spectrum.f90At line 251 of file tddfpt_calculate_spectrum.f90At line 252 of file tddfpt_calculate_spectrum.f90At line 253 of file tddfpt_calculate_spectrum.f90At line 254 of file tddfpt_calculate_spectrum.f90Attempt to DEALLOCATE unallocated '%s'At line 807 of file tddfpt_calculate_spectrum.f90At line 808 of file tddfpt_calculate_spectrum.f90At line 809 of file tddfpt_calculate_spectrum.f90At line 810 of file tddfpt_calculate_spectrum.f90HUUUUUU?UUUUUU?c?@MbP?@z?@-DT!@-DT!)@1@6;@??{{?w@`@y@1@6+@vV@!3|"@@E<3@?Il;uTY@ V@{@N@~@I@@4@ @Q@(@@P@@`ff?T@@33?@z@D@o@??e \WWX-XQXzXXXXXXYLY?MYw@JY?KY`@?PY9X:Z>*FjX*i ios9Xh j9X ;*>*i*Zj0*i2YmP*  TO[O*  Ss[ RXRXhN*  Q* =*>*i td16[j3Yo4Xh.Xi wl=* <jX<*<*NZOXQ*M*L*K*Q*L*PjXjX * dh**jX*B-X9X ip9X5jX2Y+XFjX,X,X,X:Z>*;*:*;* q1;* q2;* q3;* i9X@Y@ZAZ$Z/Z:ZZPFjX16[*ZZZZ&@&*red&*&*&*YeZchic&[c*c*dXdXc*3Y end/*/*/*<*2Y aEzYu#@Yu# bEYu#@Zu# cEYu# rETZu#AZu#,Xu#,Xu#16[u# end/*u#/*u#/*u#<*u#+Xu#-Xu#5jXu#3Yu#,Xu#9Xu#2Yu# ip9Xu# ip29Xu# q1;*u# q2;*u# q3;*u;*u#(:*u# ;*u# i9Xu#!D Z5\U T Q REXN C-8CMXcny!- Z5\U T Q R?XA& Z5\U T Q R?XB! 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