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Index: elkcode/utilities/xps/xps_exc.pl
===================================================================
--- elkcode.orig/utilities/xps/xps_exc.pl
+++ elkcode/utilities/xps/xps_exc.pl
@@ -1,7 +1,6 @@
#!/usr/bin/perl
print "Script for calculating VB-XPS spectra from PDOS* files (with option dosmsum and lmi rep switched off) and crossection \n";
-print "for photoemission read from file CROSEC (containing s,p,d,f crossections). CROSEC should be placed in the same directory\n ";
-print "(you can change this in this script at line with comment - Here enter CROSEC). Some elements I used are already in CROSEC\n ";
+print "for photoemission read from file CROSEC (containing s,p,d,f crossections). Some elements I used are already in CROSEC\n ";
print "(for E=1486eV, Al Kalpha) but in principle depending on the energy of XPS measurement you should use your own CROSEC,\n";
print " take the needed values e.q. from J. J. Yeh and I. Lindau, Atomic Data and Nuclear Data Tables 32 1 (1985).\n";
print "The PDOSES multiplied by crossection and summed are written to _CTDOS file. In order to compare the result with experimental VB-XPS spectra\n" ;
@@ -72,7 +71,7 @@ $atidx++;
if ($SPOL ) { print "\nMagnetic case\n"; } else { print "\nNon-magnetic case\n";}
#print $ATCNT;
-open(CRS,"./CROSEC") or die "Can't open CROSEC"; # Here enter the position of CROSEC
+open(CRS,"./CROSEC") or open(CRS,"/usr/share/elk-lapw/CROSEC") or die "Can't open CROSEC";
print "\nRead CROSEC";
@crs=<CRS>;
close(CRS);
Index: elkcode/src/readspecies.f90
===================================================================
--- elkcode.orig/src/readspecies.f90
+++ elkcode/src/readspecies.f90
@@ -15,11 +15,19 @@ do is=1,nspecies
open(50,file=trim(sppath)//trim(spfname(is)),status='OLD',form='FORMATTED', &
action='READ',iostat=ios)
if (ios /= 0) then
- write(*,*)
- write(*,'("Error(readspecies): error opening species file ",A)') &
- trim(sppath)//trim(spfname(is))
- write(*,*)
- stop
+ if (trim(sppath).eq.'') then
+ ! no sppath was set in elk.in, try system default
+ sppath='/usr/share/elk-lapw/species/'
+ open(50,file=trim(sppath)//trim(spfname(is)),action='READ', &
+ status='OLD', form='FORMATTED',iostat=ios)
+ endif
+ if (ios.ne.0) then
+ write(*,*)
+ write(*,'("Error(readspecies): error opening species file ",A)') &
+ trim(sppath)//trim(spfname(is))
+ write(*,*)
+ stop
+ end if
end if
read(50,*) spsymb(is)
read(50,*) spname(is)
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