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H-HH$HH9H$HH5L$HZL$IH)IHHIIIIMH9ffD1LHIML9}HH$HH$H$fIL9|IL9}@IL9IL9}f(fA(A^YYXYAXD\^D^zfE(f(fD(E^EYAYDYEXXE\A^E^fD(E^AYfD(fA(EXAYEYAXE\A^E^(fE(fE(E^EYfE(fE(EXEYEYEXE\E^fE(E^if(fA(A^YYXYAXD\^D^+fE(f(fD(E^EYAYDYEXXE\A^E^fD(E^AYfD(fA(EXAYEYAXE\A^E^fE(fE(fE(E^fE(EYEYEYEXEXE\E^fE(E^ff.HHHD$D$HD$HD$PD$$IHHHHD$D$HD$HD$P$D$6HHHHD$D$HD$HD$P$D$IHHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$'HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$*HHHHD$D$HD$HD$P$D$.HHHHD$D$HD$HD$P$D$5HHHHD$D$HD$HD$P$D$6HHHHD$D$$D$HHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$"HHHHD$D$HD$HD$P$D$ HHHHD$D$HD$HD$P$D$ HHHHD$D$HD$HD$P$D$ HHHHD$D$HD$HD$P$D$ HHHHD$D$HD$HD$P$D$HHHHD$D$HD$HD$P$D$H HHfHD$A f(A8Df()\XA\X\YXY\f(YYf(f(YXX^^^\fA(HYp\Yf(YY\f(Y`YYY\Y\\xspectra.f90paw_vkbpaw_becpgamma_pointsgamma_tabcalculateddeletekeep(/,5x,a)-------------------------------------------------------------------------(5x,a) Verification of the PAW relations (5x,a,/)(8x,a)atom type total number of projectors(13x,i4,3x,i4)atom type l number of projectors per ang. mom.Overlaps between partial waves and projectors (radial)------------------------------------------------------< \tilde{phi}_{l,n} | \tilde{p}_{l,nn} > = 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.f90H@??1@6+@@MbP?MbP? ? : 5';5';5'P;5';5'=psd7'@=typ9'B=rel;'V<j\<j`<jd<jh=dft='l=zp*<*<*<*=nv?'<1<1=vnlA'<1 <1$<'(<1X=lll'`<'=els (<-(<Q(8<u(h=oc(<(<(<)(=chi))X<`)<1<*<*<*=dx*=r)=rab)(<)X<1<*<)<*<j=nqf1<1<* <K*(=qqqo*X<*<*<&+H<j<+<+<jX=nn+`<,<7,<[,=jjj, <1P <jT =paw? 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