7 Nov
2014
7 Nov
'14
2:41 p.m.
On 2014-11-06 19:50, Linas Vilciauskas wrote:
Hi Saulius and Torbjoern, What about RMSD of forces? Usually one uses two parameters for the convergence, Max Force and RMS Force.
Good idea, we can use them.
Do most codes report them? VASP, NWChem, QuantumEspresso, Abinit?
Regards, Saulius
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Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366