|Ver. 2.0 is available !
- It is easy to make initial condition of MD simulation.
- The bug of symmetric operation is fixed.
- The format of two input files (defaultas.in and atomicdata.in) of Ver.2.0 is changed. If you use older input files with Ver.2.0, the calculation will be stopped. The differences are as follows.
- 1. defaults.in
In the class of gIONSh, the following line is added:
INIT_MD_TEMPERATURE=-1d0 !temperature for molecular dynamics if positive (K)
- 2. atomicdata.in
For each element, the value of the nuclear magnetic moment is added. Following is an example in the case of H,
NUCLEAR_MAGNETIC_MOMENT= 5.585d0 !H-1
- 3. The format of the other two input files (atomicdata.in and inputdeck.in) are same as older version.
- In Chapter 11 of the newest manual, users can find gNotes on Usageh, which provides some general recommendation for using TOMBO (pp. 69-71).
- It is easy to draw the real-space charge density for various levels or for all levels (total charge density) by using a newly introduced module of AVS/Express "TOMBO module". A detailed manual can be downloaded here. (only in Japanese. If you can not read Japanese, please contact us. )