Commit f65046d3 authored by giannozz's avatar giannozz

Check in PWCOND suggested by ALexander Smogunov

parent a24be2fe
......@@ -43,6 +43,10 @@ subroutine init_cond (nregion, flag)
nry = dffts%nr2
nrztot = dffts%nr3
! if(nrztot/2*2.eq.nrztot) nrztot = nrztot+1
! check for the 1st Layer to be at Z=0
dz1 = MINVAL( abs(tau(3,1:nat)) ) * alat
IF (dz1 > 1.d-4) CALL errore ('init_cond ','for numerical reasons &
& the 1st Layer of a cell should be aligned with Z=0 plane',1)
zlen = at(3,3)
dz1 = zlen/nrztot
sarea = abs(at(1,1)*at(2,2)-at(2,1)*at(1,2))*alat**2
......@@ -292,4 +296,3 @@ subroutine potz_split(vppottot,ztot,vppot,z,nrztot,nrz,nrxy,npol,iz0)
end subroutine potz_split
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