ELF>&@@AWAVAUIATUHSH(H|$@HD$HD$P HDŽ$DŽ$UD$DD$@H|$@H|$@HD$HD$PHDŽ$DŽ$D$@D$DH|$@3H|$@H|$@HD$HD$PHDŽ$DŽ$D$@D$DH|$@;H|$@H|$@HD$HD$PHDŽ$DŽ$XD$@D$DH|$@D`AID$HD$&DǀD$0IL;t$oH=H5EJ7HiH@tDD$0E~oA f.LHiHITVH>Y@ YADCA9܉D$0TH=H5HJ7HiHHHHH@HHHD9=HcQ T$ QTf(fT f.MA H\$f.IDFKYH|$@HD$HD$HD$P%HDŽ$T$DDŽ$D$@YADH|$@Ht$0H|$@H|$@ Ht$ H|$@H|$@HD$H|$@It H|$@H|$@\$KDH%IDFAd)f.HIDFAT-H|$@HD$HD$HAlD$P)HDŽ$T$DDŽ$D$@H|$@Ht$0H|$@H|$@ Ht$ H|$@H|$@HD$H|$@It@H|$@HD$HD$P>D$@D$DH|$@H|$@HD$HD$P@HDŽ$DŽ$D$@D$DH|$@BH|$@H|$@HD$HD$PBHDŽ$DŽ$D$@D$DH|$@6H|$@H|$@HD$HD$PDHDŽ$DŽ$D$@D$DH|$@*H|$@H|$@HD$HD$PFHDŽ$DŽ$D$@D$DH|$@<H|$@H|$@HD$HD$PGHDŽ$DŽ$D$@D$DH|$@*H|$@H|$@HD$HD$PHHDŽ$DŽ$D$@D$DH|$@CH|$@H|$@HD$HD$PIHDŽ$DŽ$D$@D$DH|$@+H|$@HH HSXHiHLEEISIC1L RL@ISICIIHRH@HIHICH H Hc2H4HtwADBHc0LH4HtwAD@LD9uHIH9VH([]A\A]A^A_assign_paw_radii_to_species.f90(/,5x, '-------------------------------------------------------------------------')(5x,a) Attributing the PAW radii for the absorbing atom [units: Bohr radius](5x, '-------------------------------------------------------------------------', /)(8x,a)NB: The calculation will not necessary use all these r_paw values. - For a edge in the electric-dipole approximation, only the r_paw(l=1) values are used. - For a K edge in the electric-quadrupole approximation,(8x,a,/) only the r_paw(l=2) values are used. - For a L2 or L3 edge in the electric-quadrupole approximation, all projectors (s, p and d) are used.(8x,a,i2,a,i2,a,f5.2,a)PAW proj: r_paw(l=)= (1.5*r_cut) (set to 1.5)ư>MbP?@??: (nantnl mnrcnrsrc `.(psi00.# #(#8 FF    ^ n  @ p  5 l0 x  ؍   @ D <H s ^ n 0.# #(#40.# #(#40.# #(#40.# #(#40.5# #(#4#8#@#040.l# #(#8#8#@#080.# #(#8#8#@#080.# #(#`0.# #(#`0.# #(#80.<# #(#80.s# #(#8#8#@#080.# #(#4 O     rcO g il {j {nt  7U{ PU{ iU{ U{T Q3 U{ U{ U{T Q; U{ %U{ >U{ WU{ U{T Q8U{T{Q4 U{T Q:U{T{Q4 "U{T Q2(MU{T {3$}"Q8 fU{ U{ U{ U{T Q8U{T{Q4 U{T Q:8U{T{Q4 cU{T Q2(U{T {3$}"Q8 U{ U{ U{  U{T QB  U{ 7 U{ c U{T Q6 | U{ U{ U{T Q* U{ U{  U{T Q< 8 U{ Q U{ } U{T Q* U{ U{ U{T QC U{ U{ 9 U{T Q+ U{ g x    0. # #( #  nsp   ! "^ #^ $rec(# 0# 8# @# H#P#T# X# `#h#l# p$u x%id x%pos& &&& & &&& %pad &&& & &'( ### ### # ! !!      (  (  % B  : ;  : ; I8 $ >   : ; I8 POI!"/Q  : ;  : ; I8  I !I/ !I/ I POI.?: ; n@B: ; : ; : ; I: ; I4: ; I4: ; I1B1!I" / <4: ; nI?<PNI4: ; nI?<.?< I! I" # I8 $ I8 % I8& I8' (.?<"u" }  UZtZ v  T}1^~4^#X1XUu, 6 assign_paw_radii_to_species.f90  fNbbN tb)c:#.sf$YWgZ4$tSZv7bbbbbbbCvK2xspectrapaw_nbetalogical(kind=4)sign_lenGNU Fortran 4.8.5 -mtune=generic -march=x86-64 -g -O3 -fopenmp -fintrinsic-modules-path /usr/lib/gcc/x86_64-linux-gnu/4.8/fincludeadvance__xspectra_MOD_xiabsgipaw_ncore_orbitallabelpaw_gipaw_gfortran_transfer_real_writeiolengthgipaw_ae_vlocpaw_reconfilenamepaw_nhinteger(kind=4)paw_nlnamelist_name_lenpaw_lllxiabsinternal_unitgipaw_core_orbitalinteger(kind=8)linedecimal_lenpaw_iltonh__paw_gipaw_MOD_paw_reconpaw_tabiomsg_lenformatpsphiassign_paw_radii_to_species_iostatformat_lensizetype_gfortran_st_write_doneasynchronouspaw_indvcharacter(kind=1)kkpsiaephiadvance_lenstdoutinternal_unit_lenntypnamelist_namevloc_presentroundions_baseflags/mit/espresso_v6.1/amd64_ubuntu1404/qe-6.1/XSpectra/srcdelim_lenpaw_nhtolpaw_nhtomr_pawunitwfc_labelasynchronous_len__st_parameter_common_gfortran_transfer_integer_writedelimpaw_recon_typegipaw_data_in_upf_filegipaw_ps_vloc__io_global_MOD_stdoutround_leninternal_unit_descdecimalpaw_tab_d2yassign_paw_radii_to_speciesc_charsigncommonblank_lensizeat_wfciomsgassign_paw_radii_to_species.f90_gfortran_st_write_gfortran_transfer_character_writepaw_betarreal(kind=8)pad_len__ions_base_MOD_nspblank__st_parameter_dtgipaw_core_orbital_lpaw_kkbetaio_globalGCC: (Ubuntu 4.8.5-2ubuntu1~14.04.1) 4.8.5zRx L BBB E(A0D8G8A0A(B BBB.symtab.strtab.shstrtab.rela.text.data.bss.rodata.str1.8.rodata.rodata.cst16.rodata.cst8.rela.debug_info.debug_abbrev.debug_loc.rela.debug_aranges.rela.debug_line.debug_str.comment.note.GNU-stack.rela.eh_frame @ 0 &\ ,\ 12` @ H V (h >c< tJe0K0 K0u&0$,$$hL0%X,0 /I    !'-39? E by +assign_paw_radii_to_species.f90.LC17.LC18.LC19.LC16.LC15.LC25assign_paw_radii_to_species___io_global_MOD_stdout_gfortran_st_write_gfortran_st_write_done_gfortran_transfer_character_write__ions_base_MOD_nsp__paw_gipaw_MOD_paw_recon__xspectra_MOD_xiabs_gfortran_transfer_integer_write_gfortran_transfer_real_write' ; Wagu  U `  U %+9 M isy&Kip " 6 Uap u    ! TZm       !!+  :H akq  0 8  0  %/5C W 0s   0   $7F 0KU[i } $ `  $  .5 , [ * / < ?   N  t   8)  8 G hV Ye t ' O    z       ( 7       1 M [8eQj` ) m&w?eXyt#Ng9 Ud%eo8  8 )T d 3} w       9 ;R On 0~ Y   `   * : y  p   %       { % 89 IC M W a  k u  v  V  L F ?     ' 2 = H 3S #_ Wi s 7} /   U  b + , 4  m)  C