Sample directory: band/RestartSCF/
This very simple example shows how you can continue with an unfinished calculation. It consists of two runs. After the first run the RUNKF file is saved, and the renamed file is used in the second run. The second run is almost a copy for the first, except for the Restart key. You can, however, change more, as long as the basis set remains the same.
# ----------------------------- first run -------------------------- $ADFBIN/band << eor Title B chain KSpace 3 Accuracy 4 skip dos XC GGA Becke Perdew END UNRESTRICTED SCF Mixing 0.4 Iterations 40 End Convergence Degenerate default End DIIS NCycleDamp 0 DiMix 0.5 End Define ddd=4.0 ccc=1.5 End Lattice ddd End Atoms B 0 End BasisDefaults BasisType TZ2P Core Large End END INPUT eor mv RUNKF BChain.runkf rm Points # ----------------------------- second run -------------------------- $ADFBIN/band << eor Title B chain restart KSpace 3 Accuracy 4 XC GGA Becke Perdew END UNRESTRICTED Restart BChain.runkf& scf end SCF Mixing 0.4 Iterations 40 End Convergence Degenerate default End DIIS NCycleDamp 0 DiMix 0.5 End Define ddd=4.0 zzz=3 End Lattice ddd End Atoms B 0 End BasisDefaults BasisType TZ2P Core Large End END INPUT eor
