documentation updated

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3242 c92efa57-630b-4861-b058-cf58834340f0

Doc/restart

@@ -1,6 +1,6 @@
 
 Quantum-Espresso restart file specifications - VERY PRELIMINARY
-Paolo Giannozzi scripsit AD 2005-11-11 - Last modified 2006-05-10
+Paolo Giannozzi scripsit AD 2005-11-11 - Last modified 2006-06-30
 
 0) rationale
 
@@ -173,6 +173,7 @@ These are meant to be used only by iotk (actually they aren't)
      <INVERSION_SYMMETRY>
      For each symmetry $n:
         <SYMM.$n>
+  </SYMMETRIES>
 
   <PLANE_WAVES>
     <WFC_CUTOFF>
@@ -185,6 +186,7 @@ These are meant to be used only by iotk (actually they aren't)
     <SMOOTH_GVECT_NUMBER>
     <G-VECTORS_FILE>       link to file "gvectors.dat"
     <SMALLBOX_FFT_GRID>
+  </PLANE_WAVES>
 
   <SPIN>
     <LSDA>
@@ -195,18 +197,42 @@ These are meant to be used only by iotk (actually they aren't)
   <EXCHANGE_CORRELATION>
     <DFT>
     <LDA_PLUS_U_CALCULATION>
+    if LDA_PLUS_U_CALCULATION
+        <NUMBER_OF_SPECIES>
+        <HUBBARD_LMAX>
+        <HUBBARD_L>
+        <HUBBARD_U>
+        <HUBBARD_ALPHA>
+    endif
   </EXCHANGE_CORRELATION>
 
   <OCCUPATIONS>
     <SMEARING_METHOD>
+    if gaussian smearing
+        <SMEARING_TYPE>
+        <SMEARING_PARAMETER>
+    endif
     <TETRAHEDRON_METHOD>
+    if use tetrahedra
+        <NUMBER_OF_TETRAHEDRA>
+        for each tetrahedron $t
+           <TETRAHEDRON.$t>
+    endif
     <FIXED_OCCUPATIONS>
-    <INPUT_OCC_UP>
+    if using fixed occupations
+        <INFO>
+        <INPUT_OCC_UP>
+        if lsda
+           <INPUT_OCC_DOWN>
+        endif
+    endif
   </OCCUPATIONS>
 
   <BRILLOUIN_ZONE>
     <NUMBER_OF_K-POINTS>
     <UNITS_FOR_K-POINTS>
+    <MONKHORST_PACK_GRID>
+    <MONKHORST_PACK_OFFSET>
     For each k-point $n:
        <K-POINT.$n>
   </BRILLOUIN_ZONE>
@@ -251,17 +277,25 @@ These are meant to be used only by iotk (actually they aren't)
       <NUMBER_OF_SPIN_COMPONENTS>
       <NUMBER_OF_ELECTRONS>
       <NUMBER_OF_BANDS>
+      <NUMBER_OF_K-POINTS>
       <EIGENVALUES_AND_EIGENVECTORS>
-      For all kpoint $n:
-        <K-POINT.$n>
-           <K-POINT_COORDS>
-           <WEIGHT>
-           <ET.$n>
-           <OCC0.$n>
-           <OCCM.$n>   (optional)
-           <gkvectors> link to file "./K$n/gkvectors.dat"
-           <wfc>       link to file "./K$n/evc.dat" containing
-                       wavefunctions at current step
-           <wfcm>      link to file "./K$n/evcm.dat" (optional)
-                       containing wavefunctions at preceding step
-
+          <MAX_NPW>
+          For all kpoint $n:
+            <K-POINT.$n>
+               <K-POINT_COORDS>
+               <WEIGHT>
+               for each spin $s:
+                  <ET.$s>
+                  <OCC0.$s>
+                  <OCCM.$s>              (optional)
+               <NUMBER_OF_GK-VECTORS>  
+               <GK-VECTORS>              link to file "./K$n/gkvectors.dat"
+               for each spin $s:
+                  <WFC.$s>               link to file "./K$n/evc.dat" containing
+                                         wavefunctions at current step
+                  <WFCM.$s>              link to file "./K$n/evcm.dat" (optional)
+                                         containing wavefunctions at preceding step
+    
+            </K-POINT.$n>
+      </EIGENVALUES_AND_EIGENVECTORS>
+   </BAND_STRUCTURE>

Doc/users-guide.tex

@@ -1190,16 +1190,22 @@ With some precompiled lapack libraries, you may need to add
 \paragraph{Linux PCs with Portland Group compiler (pgf90)}
 
 \hfill\break
-Quantum-ESPRESSO does not work reliably, or not at all, with some 
-versions (in particular, 5.2) of the Portland Group compiler.
-We think that this is due to compiler bugs, not to Quantum-ESPRESSO
-bugs. In any event, use the latest version of each release of the 
-compiler, with patches if available: see the Portland Group web
-site,\hfill\break
+Quantum-ESPRESSO does not work reliably, or not at all, with many
+versions of the Portland Group compiler (in particular, v.5.2
+and 6.0). Version 5.1 used to work, v.6.1 is reported to work
+(info from Paolo Cazzato). Use the latest version of each release 
+of the compiler, with patches if available: see the Portland Group 
+web site,\hfill\break
 \htmladdnormallink%
 {\texttt{http://www.pgroup.com/faq/install.htm\#release\_info}}%
 {http://www.pgroup.com/faq/install.htm\#release\_info}
 
+\paragraph{Linux PCs with Pathscale compiler}
+
+Versions 2.3 ad 2.4 of the Pathscale compiler crash when compiling
+\texttt{CPV/phasefactors.f90}. Workaround: replace \texttt{SUM(na(1:nsp))}
+with \texttt{nat} (info by Paolo Cazzato; fixed in version \version).
+
 \paragraph{Linux PCs (Pentium) with Intel compiler (ifort, formerly
 ifc)}
 
@@ -1336,13 +1342,13 @@ something appropriate to your configuration):
 64-bit CPUs like the AMD Opteron and the Intel Itanium are
 supported and should work both in 32-bit emulation and in
 64-bit mode (in the latter case, \texttt{-D\_\_LINUX64} is 
-needed among the preprocessing flags). Both the PGI and the
+needed among the preprocessing flags). Both the Portland and the
 Intel compiler (v8.1 EM64T-edition, available via Intel Premier 
 support) should work. 64-bit executables can address a 
 much larger memory space, but apparently they are not especially
 faster than 32-bit executables. The Intel compiler has been 
 reported to be more reliable and to produce faster executables 
-wrt the PGI compiler. You may also try with g95.
+wrt the Portland compiler. You may also try with g95.
 
 \paragraph{Linux PC clusters with MPI}