Tetrahedra + nscf: always use the correct sysmmetry, or otherwise

the calculation of Efermi (performed at the beginning) will fail.
Same for smearing + nscf: needed for DOS calculations. Since Efermi
is calculated anyway in nscf, calculate and print a good value.
Beware: this may change once again the number of k-points used in a
nscf calculation if not all the symmetry is present ...


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1640 c92efa57-630b-4861-b058-cf58834340f0

PW/electrons.f90

@@ -38,10 +38,10 @@ SUBROUTINE electrons()
   USE gvect,                ONLY : ngm, gstart, nr1, nr2, nr3, nrx1, nrx2, &
                                    nrx3, nrxx, nl, g, gg, ecutwfc, gcutm
   USE gsmooth,              ONLY : doublegrid  
-  USE klist,                ONLY : xk, degauss, nelec, ngk, nks, nkstot, &
-                                   lgauss    
+  USE klist,                ONLY : xk, wk, degauss, nelec, ngk, nks, nkstot, &
+                                   lgauss, ngauss, degauss    
   USE lsda_mod,             ONLY : lsda, nspin, magtot, absmag
-  USE ktetra,               ONLY : ltetra  
+  USE ktetra,               ONLY : ltetra, ntetra, tetra  
   USE vlocal,               ONLY : strf, vnew  
   USE wvfct,                ONLY : nbnd, et, gamma_only  
   USE ener,                 ONLY : etot, eband, deband, ehart, vtxc, etxc, &
@@ -179,6 +179,18 @@ SUBROUTINE electrons()
         !
      END DO
      !
+     IF ( lgauss ) THEN
+        !
+        call efermig (et, nbnd, nks, nelec, wk, degauss, ngauss, ef)
+        WRITE( stdout, 9040 ) ef * rytoev
+        !
+     ELSE IF ( ltetra ) THEN
+        !
+        CALL efermit (et, nbnd, nks, nelec, nspin, ntetra, tetra, ef)
+        WRITE( stdout, 9040 ) ef * rytoev
+        !
+     END IF
+     !
 #if defined (FLUSH)
      CALL flush( stdout )
 #endif

PW/setup.f90

@@ -721,10 +721,13 @@ SUBROUTINE setup()
   END IF
   !
   ! ... non scf calculation: do not change the number of k-points
+  ! ... to account for reduced symmetry, unless you need to
+  ! ... (as in phonon or raman or DOS calculations, or whenever the
+  ! ...  Fermi energy has to be calculated)
   !
-  ltest = ( nks /= input_nks ) .AND. &
-          ( .NOT. lscf ) .AND. ( .NOT. ( lphonon .OR. lraman ) )
-  !
+  ltest = ( nks /= input_nks ) .AND. & 
+          ( .NOT. ( ltetra .OR. lgauss ) ) .AND. &
+          ( .NOT. lscf ) .AND. ( .NOT. ( lphonon .OR. lraman ) ) 
   IF ( ltest ) THEN
      !
      WRITE( stdout, '(/,5X,"Only input k-points are used ", &