Commit b53daaa2 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer
Browse files

Write out the 'new' second vacuum energy parameter and its distance

to the 'old' one. Include that in "maxdist".
parent 53f96038
......@@ -298,6 +298,9 @@
& enpara%enmix(jsp)*(pvac(1)/svac(1) - vbar)
IF (vacuum%nvac.EQ.2) THEN
IF (obsolete%lepr.eq.1) vbar = vz(1,vacuum%nvac)
write(6,FMT=777) enpara%evac0(2,jsp),(pvac(2)/svac(2) - vbar),&
& abs(enpara%evac0(2,jsp)-(pvac(2)/svac(2) - vbar))
maxdist=max(maxdist,abs(enpara%evac0(2,jsp)-(pvac(2)/svac(2) - vbar)))
enpara%evac0(2,jsp) = (1.0-enpara%enmix(jsp))*enpara%evac0(2,jsp)+&
& enpara%enmix(jsp)*(pvac(2)/svac(2) - vbar)
ELSE
......@@ -328,6 +331,7 @@
INTEGER :: n,i
DO n = 1,atoms%ntype
IF (all(enpara%el0(:,n,jsp)>-9999.)) cycle !enpara was set already
IF ( atoms%nz(n) < 3 ) THEN
......
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