Added support for newer GTH pseudopotentials, thanks (once more) to Sebastiano

Caravati. Minor documentation updates.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12810 c92efa57-630b-4861-b058-cf58834340f0

Doc/release-notes

@@ -7,6 +7,8 @@ New in 6.0 version:
     (Ivan Carnimeo)
   * Improved real-space treatment of Q and beta functions with Fourier
     filtering (Stefano de Gironcoli)
+  * Support for new, improved Goedecker-Hutter-Teter pseudopotentials
+    generated by Santana Saha (Sebastiano Caravati)
 
 Fixed in 6.0 version:
 

Doc/user_guide.tex

@@ -1083,10 +1083,8 @@ Sliwa, April 2011).
 
 The Intel compiler, ifort, is available for free for personal
 usage (\texttt{http://software.intel.com/}). It produces fast executables,
-at least on Intel CPUs, but not all versions work as expected.
-ifort versions $<9.1$ are not recommended, due to the presence of subtle
-and insidious bugs. In case of trouble, update your version with
-the most recent patches,
+at least on Intel CPUs, but not all versions work as expected (see below).
+In case of trouble, update your version with the most recent patches,
 available via Intel Premier support (registration free of charge for Linux):
 \texttt{http://software.intel.com/en-us/articles/intel-software-developer-support}.
 Since each major release of ifort
@@ -1105,12 +1103,23 @@ The warning: {\em feupdateenv is not implemented and will always fail},
 can be safely ignored. Warnings on "bad preprocessing option" when compiling
 iotk and complains about ``recommanded formats'' may also be ignored.
 
+The following compiler releases are known to give segmentation faults
+in at least some cases of compilation of \qe\ v.6.0:
+\begin{quote}
+12.0.0.084 Build 20101006\\
+12.0.1.107 Build 20101116\\
+12.0.2.137 Build 20110112\\
+12.0.4.191 Build 20110427\\
+12.0.5.220 Build 20110719\\
+16.0.1.150 Build 20151021
+\end{quote}
+(Filippo Spiga, Aug. 2016)
+
 {\bf ifort v.12}: release 12.0.0 miscompiles iotk, leading to
 mysterious errors when reading data files. Workaround: increase
 the parameter BLOCKSIZE to e.g. 131072*1024 when opening files in
 \texttt{iotk/src/iotk\_files.f90} (info by Lorenzo Paulatto,
-Nov. 2010). Release 12.0.2 seems to work and to produce faster executables
-than previous versions on 64-bit CPUs (info by P. Giannozzi, March 2011).
+Nov. 2010). 
 
 {\bf ifort v.11}: Segmentation faults were reported for the combination
 ifort 11.0.081, MKL 10.1.1.019, OpenMP 1.3.3. The problem disappeared

Modules/gth.f90

@@ -509,7 +509,7 @@ subroutine readgth (iunps, np, upf)
   !-----------------------------------------------------------------------
   !
   USE kinds,        ONLY: dp
-  USE constants,    ONLY: e2
+  USE constants,    ONLY: e2, tpi
   USE parameters,   ONLY: lmaxx
   USE funct,        ONLY: set_dft_from_name, dft_is_hybrid
   USE pseudo_types, ONLY: pseudo_upf
@@ -523,7 +523,7 @@ subroutine readgth (iunps, np, upf)
   ! Local variables
   integer  :: ios, pspdat, pspcod, pspxc, lmax, lloc, mmax, ii, jj, ll, nn, nnonloc, &
               nprl, os, ns, iv, jv
-  real(dp) :: znucl, r2well, rloc, rrl, cc(4)
+  real(dp) :: rcore, qcore, rc2, prefact, znucl, r2well, rloc, rrl, cc(4)
   character(len=256)            :: info
   character(len=  1), parameter :: ch10=char(10), spdf(0:3) = ['S','P','D','F']
   character(len=  2), external  :: atom_name
@@ -560,6 +560,14 @@ subroutine readgth (iunps, np, upf)
   call gth_grid_for_rho(upf,znucl)
 
   read (iunps, *, err=400) pspcod,pspxc,lmax,lloc,mmax,r2well
+  IF ( pspcod /= 10 .AND. pspcod /= 12 ) &
+     call errore ('readgth', 'unknown/invalid pspcod:', pspcod )
+  IF ( pspcod == 12 ) THEN
+     ! pseudo with NLCC
+     upf%nlcc=.true.
+     upf%generated="New Soft-Accurate NLCC pseudopotentials, generated by Santanu Saha"
+     upf%author=upf%author//"/Saha"
+  ENDIF
   IF ( lmax-1 > lmaxx ) call errore ('readgth', 'strange lmax', lmax-1)
   IF ( lmax == lloc) THEN
      upf%lmax = lmax-1
@@ -580,6 +588,8 @@ subroutine readgth (iunps, np, upf)
      upf%dft = 'PBE'
   ELSE IF (pspxc == 18) THEN
      upf%dft = 'BLYP'
+  ELSE IF (pspxc == -101130) THEN ! PBE from libXC
+     upf%dft = 'PBE'
   ELSE
      call errore ('readgth', 'pspxc cod. cannot be understood', abs (np) )
   ENDIF
@@ -620,6 +630,16 @@ subroutine readgth (iunps, np, upf)
     !&   '             k33 =', (kij(ll,3,jj),jj=3,3)
   end do prjloop
   !
+  if (upf%nlcc) then
+    read (iunps, *, err=400) rcore, qcore
+    ALLOCATE ( upf%rho_atc(upf%mesh) )
+    rc2 = rcore**2
+    prefact = qcore * (znucl-upf%zp) / (sqrt(tpi)*rcore)**3
+    do ii=1,upf%mesh
+      upf%rho_atc(ii) = prefact * exp(-0.5_dp * upf%r(ii)**2 / rc2)
+    enddo
+  end if
+  !
   allocate(upf%lll(upf%nbeta), upf%els_beta(upf%nbeta), upf%dion(upf%nbeta,upf%nbeta))
   allocate(gth_p(ns)%lll(upf%nbeta), gth_p(ns)%ipr(upf%nbeta))
   iv=0