Commit b53daaa2 by 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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