ELF04(S8D$D\$@D$LD$HwduA [8[v뻍t&t[8[\$ \$\$\$$D$ D$D$D$\$(\$ \$\$\$$D$(D$ D$D$D$\$\$$D$D$\$\$$D$D$\$(\$ \$\$\$$D$(D$ D$D$D$&UWVSlEЉEE}8E] EMp1t&DɃD9uEUE]]]@ET$ U؉T$UUT$]$OEEEE ff %EXe[^_]fE8EOɋE ,ȋE@~ˋ] 1}]vlDvI˃9u&fS(D$D$@\$ $D$(D$,D$$D$ D$tB=D$(uJD$,D$<D$@$D$ D$$D$$D$,D$<D$@봍&UWVS1ہ<$PljD$ i0I1(1ҁ1 OC%EЉ$:%>%1Ɂ1ҁ?1OщL$H$EЉ$D$x$DŽ$DŽ$DŽ$  $$$DŽ$DŽ$$$D$ID$$$DŽ$DŽ$DŽ$ ]$$$DŽ$DŽ$$$D$;D$d$$DŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$ID$$$DŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$&D$$$=DŽ$$áDŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$t$D$iPD$$$$$C9$;1DŽ$DŽ$DŽ$$$$$$D$ DŽ$iP~;̌11ۉČ 9Lڃ9u$DŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$3D$$$DŽ$=D$C$D$8DŽ$1ۡDŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$t$$D$$$D$D$iP0Ã($D$$$$$;\$8$;|$$1CD$8DŽ$DŽ$DŽ$$$$$$|$ DŽ$DŽ$DŽ$ DŽ$DŽ$D$($$$$$$D$6D$$$DŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$6D$P$$DŽ$DŽ$DŽ$$$$$$DŽ$DŽ$DŽ$ $$$DŽ$DŽ$$$D$:D$$$DŽ$DŽ$DŽ$$$$$$7= DŽ$iPdBD$@L$$D$,BDŽ$D$\$D$$|$0;l$,~ۋD$lD$ = delta_{n,nn} ?(13x,i4,3x,i2,3x,i4)Checking normalization of pseudo,ae wfc and projectors(radial part only, integral up to r_c)l, n, |proj|^2, |pswf|^2 , |aewf|^2(8x,a,i8,a,i8)STOP: nrc= > nr=xanes_dipolenrc > nr(8x,"=",1f14.8)Checking linear dependence of projectors----------------------------------------(8x,2i4,3f14.8)?(8x,"atom type:",1i4)(8x,"number of projectors projector =",1i3, " angular momentum=",1i4)Eigenvalues S matrix:(8x,10f14.8)(10x,1i4,1f14.8)XSpectra(/,5x, '-------------------------------------------------------------------------')(5x,2a) Reading SCF save directory: .save(5x, '-------------------------------------------------------------------------', /)Wrong xiabs!!!main program Reading core wavefunction file for the absorbing atom(5x,a," successfully read")highBand energies read from scf save file [units: eV]-------------------------------------------------(5x,"k=[",3f14.8,"] spin=",1i2)(8f9.4)filevariablexanesrestartxanes_dipole xanes_quadrupole Reading x_save_file(5x,3a)STOP: the variable 'xe0' must be assigned in input file (since save_file_version = 1)unfinished(5x,"... Begin STEP 2 ...",/)The spectrum is calculated using the following parameters:(5x,a,a) Starting the calculation of the spectrumUsing the following parameters:(8x,a,f9.4,a)energy-zero of the spectrum [eV]: xe0 [eV]: (5x,"Cross-section successfully written in ",a,/)xanes.dat(5x,"... End STEP 2 ...",/)rxesrxes Not yet implementedMainbethe_salpeterbethe_salpeter Not yet implemented END JOB XSpectra STATUS OF THE CODE (22/04/2009) Working features (22/04/2009)------------------------------ XANES works both in the electric-dipole and -quadrupole approximation,- Spin polarized works- DFT+U implemented, validated- Ultrasoft pseudo works- Cut occupied states working, improved- Terminator working- Multiprojectors TM+USPP working (MCB,CG)- New save file format, with version numbering- Time limit implemented, with restart, seems to work- DFT+U tested ONLY for non ortho wfc, but implementedTO DO------ L2,3 edges [OB]- Generalization to all edges [OB]- XMCD [?]- IXS [DC]- EELS [DC]- REXS [DC]- Bethe-Salpeter [?] - RXES [?]DInteger overflow when calculating the amount of memory to allocateAllocation would exceed memory limitAttempting to allocate already allocated variable '%s'At line 214 of file xspectra.f90At line 215 of file xspectra.f90At line 245 of file xspectra.f90At line 253 of file xspectra.f90Attempt to DEALLOCATE unallocated '%s'At line 255 of file xspectra.f90At line 286 of file xspectra.f90UE D$E$D$ $-@??@o:e>??@@1@6+@MbP?-DT!@7`m )`Fwz zawQbwQewmw-w-aa&-bb&i-p-q-res  & - 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