cut off

types/types_xcpot_libxc.F90

@@ -290,6 +290,7 @@ CONTAINS
          IF(PRESENT(kinEnergyDen)) THEN 
             call xc_f03_mgga_exc(xcpot%exc_func_x, SIZE(rh,1), TRANSPOSE(rh), grad%sigma, &
                                  transpose(grad%laplace), transpose(kinEnergyDen), exc)
+
             IF (xcpot%func_exc_id_c>0) THEN
                CALL xc_f03_mgga_exc(xcpot%exc_func_c, SIZE(rh,1), TRANSPOSE(rh), grad%sigma, &
                                     transpose(grad%laplace), transpose(kinEnergyDen), excc)

xc-pot/metagga.F90

@@ -25,9 +25,17 @@ CONTAINS
         IMPLICIT NONE
         REAL, INTENT(in)                 :: den_RS(:,:), EnergyDen_RS(:,:), vTot_RS(:,:)
         REAL, INTENT(inout), allocatable :: kinEnergyDen_RS(:,:)
+        REAL, PARAMETER                  :: eps = 1e-15
 
         !implicit allocation
         kinEnergyDen_RS = EnergyDen_RS - vTot_RS * den_RS
+
+        if(any(kinEnergyDen_RS < eps)) then
+           write (6,*) "         lowest kinetic energy density cutoff = ", minval(kinEnergyDen_RS)
+           kinEnergyDen_RS = max(kinEnergyDen_RS, eps)
+           write (6,*) "         afterwards = ", minval(kinEnergyDen_RS)
+        endif
+
 #else
         USE m_juDFT_stop
         CALL juDFT_error("MetaGGA require LibXC",hint="compile Fleur with LibXC (e.g. by giving '-external libxc' to ./configure")