[Pw_forum] MD simulations of polar liquids

ulation > but that the corrections become smaller as one increases the system size. > > Does anyone no of such discussion at the DFT level which may be found in > the literature? > > Bests, > -- o Paul Tangney T

[Pw_forum] Contributing to CP & CG bug

extrapolated between time steps in the CG implementation ? Is there a way to specify the order of extrapolation ? Sorry for the long email. Thanks, Paul -- ooooooooo Dr. Paul Tangney Theory of Nanostructured Materials Facility The

[Pw_forum] CP for all systems

it never made its way into the official version. Regards, Paul -- ooooooooo Dr. Paul Tangney Theory of Nanostructured Materials Facility The Molecular Foundry Lawrence Berkeley National Lab. E-mail: PTTangney at lbl.go

[Pw_forum] Re: CP for metals

molecules of about 13% of the r.m.s forces. Now, using a thermostat, depending on the strength of the coupling, you would be fixing the FKE to a particular value and so the difference between the drag part and the total FKE would be larger (probably, by much more than an order of magnitude) than the differen

[Pw_forum] Request for more significant figures.

ed of personalizing each one. Thanks, Paul -- o Dr. Paul Tangney Theory of Nanostructured Materials Facility The Molecular Foundry Lawrence Berkeley National Lab. E-mail: PTTangney at lbl.gov 1 Cyclotron Road, Bl

[Pw_forum] Problem with FPMD

ot be working properly. This is a great pity - its a very nice code. I can provide details (input files etc..) if anyone is interested. The PP's were downloaded from pwscf.org. Regards, Paul -- o Dr. Paul Tangney Theory of Nano

[Pw_forum] stress units

problems..it just happened again, and this finally motivated me to point it out. Best regards, Paul Tangney OoOo- University of California at Berkeley /Phone : (510) 642-2635 Physics Department #7300 / Home