Qbox 1.60.0 new features (compared to 1.58.0) are:
- The variable scf_tol can be used to set the tolerance for convergence of SCF iterations. The default value is zero. The value of scf_tol is an energy that is used to exit the loop of SCF iterations if two successive iterations have energies that differ by less than scf_tol. For example, when using:
[qbox] set scf_tol 1.e-5
[qbox] run 100 20
Qbox will make at most 20 SCF iterations at each MD step. If SCF iterations converge withing 1.e-5 (a.u.), the remaining SCF iterations are skipped.
- The variable alpha_PBE0 can be used to modify the amount of Hartree-Fock exchange used in the PBE0 functional. Allowed values are non-negative real numbers.
http://eslab.ucdavis.edu/software/qbox/index.htm
http://eslab.ucdavis.edu/software/qbox/ ... _notes.htm
Release 1.60.0 is available
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