Commit b53daaa2 authored by Gustav Bihlmayer's avatar Gustav Bihlmayer

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 @@ ...@@ -298,6 +298,9 @@
& enpara%enmix(jsp)*(pvac(1)/svac(1) - vbar) & enpara%enmix(jsp)*(pvac(1)/svac(1) - vbar)
IF (vacuum%nvac.EQ.2) THEN IF (vacuum%nvac.EQ.2) THEN
IF (obsolete%lepr.eq.1) vbar = vz(1,vacuum%nvac) 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%evac0(2,jsp) = (1.0-enpara%enmix(jsp))*enpara%evac0(2,jsp)+&
& enpara%enmix(jsp)*(pvac(2)/svac(2) - vbar) & enpara%enmix(jsp)*(pvac(2)/svac(2) - vbar)
ELSE ELSE
...@@ -328,6 +331,7 @@ ...@@ -328,6 +331,7 @@
INTEGER :: n,i INTEGER :: n,i
DO n = 1,atoms%ntype DO n = 1,atoms%ntype
IF (all(enpara%el0(:,n,jsp)>-9999.)) cycle !enpara was set already IF (all(enpara%el0(:,n,jsp)>-9999.)) cycle !enpara was set already
IF ( atoms%nz(n) < 3 ) THEN IF ( atoms%nz(n) < 3 ) THEN
......
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