An advantage over lmv7beta編集

lm-7.0betaK executes full-potential LDA calculations (GGA is not implemented) by a linearized APW+MTO (PMT) method; see a paper in preprint server, It is submitted to PRB. The PMT method allows you to use the mixture of the APW and the MTO simultaneously. This is an efficient, robust, and accurate method. It is easy to use.

What the program can calculate 編集

Set up a ctrl file (structure and computational conditions) becomes very simplified; it is not necessary to set up MTO parameters by hand. That is, you can use MTO parameters determined by atomic calculations as shown below, and you can check the convergence by enlarging the number of PAW.

Things to do編集

To perform calculations for dielectric function, spin susceptibility, GW, and QSGW, it is necessary to combine it with a GW program (fpgw033 or so) through the GW driver. However, the driver works only for MTO-only calculations yet (we are now trying the PMT with the GW code, but not yet). fpgw033 is supplied separately.