Documentation updated, more exoplicit messages

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2389 c92efa57-630b-4861-b058-cf58834340f0

atomic/ld1_setup.f90

@@ -123,10 +123,18 @@ subroutine ld1_setup
            nsloc=nwfs-1
            nbeta=nwfs-2
            if (lls(nsloc+1).ne.lloc) &
-                call errore('ld1_setup','spin-orbit local wavefunctions?',1)
+             call errore('ld1_setup','mismatch between lloc and l of ' // &
+           &           'spin-orbit split wfc chosen for local potential',nsloc)
+        endif
+        if (lls(nsloc).ne.lloc) then
+           if (rel==2) then
+              call errore('ld1_setup','mismatch between lloc and l of ' // &
+           &            'spin-orbit split wfc chosen for local potential',nsloc)
+           else
+              call errore('ld1_setup','mismatch between lloc and l of ' // &
+           &            'the wavefunction chosen for local potential',nsloc)
+           end if
         end if
-        if (lls(nsloc).ne.lloc) &
-             call errore('ld1_setup','no local wavefunctions?',1)
      else
         nsloc=-1   
         nbeta=nwfs

atomic_doc/INPUT_LD1

@@ -121,6 +121,8 @@ Needed for pseudo-potential (PP) test. optional for PP generation:
            lloc>-1 uses the corresponding channel as local PP
       NB: if lloc>-1, the corresponding channel must be the last in the
           list of wavefunctions appearing after the namelist &inputp
+          In the relativistic case, if lloc > 0 both the j=lloc-1/2 and
+          the j=lloc+1/2 wavefunctions must be atthe end of the list
       rcloc = matching radius (a.u.) for local pseudo-potential (no default)
               Must be specified only if lloc=-1, otherwise the
               corresponding value of rcut is used. 
@@ -164,7 +166,9 @@ Needed for pseudo-potential (PP) test. optional for PP generation:
       rcut =  matching radius (a.u.) for norm conserving PP
       rcutus= matching radius (a.u.) for ultrasoft PP - only for pseudotype=3 
       jjs= the total angular momentum (0.0 is allowed for complete shells)
-      NB: il lloc>-1 the state with lls=lloc must be the last
+      NB: if lloc>-1 the state with lls=lloc must be the last
+          if lloc>0 in the relativistic case, both states with jjs=lloc-1/2
+          and jjs=lloc+1/2 must be the last two
 
   3) namelist &test (needed only if iswitch=2, optional if iswitch=3)
 

atomic_doc/pseudo-gen/AAREADME

@@ -1,5 +1,5 @@
 This directory contains a few examples of pseudo-potential generation.
-The outputs are in the directory "reference/". INput data:
+The outputs are in the directory "reference/". Input data:
 
 al.in        Generates a NC pseudo-potential pseudotype=1 
 as.in        Generates a NC relativistic pseudo-potential pseudotype=2
@@ -9,6 +9,7 @@ si_nc.in     Generates a NC pseudo-potential tm  pseudotype=1
 si_nc_paw.in Generates the reconstruction file for PAW
 
 The script test.job runs ld1.x on these examples, writes the outputs
-into directory "results/", compares them with reference outputs and
-writes the differences between these files into file "difference".
+into directory "results/", compares them and the generated pseudo-potentials
+with reference data, writes the differences between these files into file
+"difference".
 

atomic_doc/pseudo-gen/as.in

@@ -11,7 +11,6 @@
    config='[Ar] 3d10 4s2 4p3 4d-1'
    dft='LDA',
  /
- /
  &inputp
    pseudotype=2,
    lloc=2,