Dear DFTB+ users,<br><br>I am totally new on this code and I have some fundamental problems need your help.<br><br>First, I compiled the program on Ubuntu 10.04 with ifort and it looks fine. I ran "make test" followed "DFTB compiling" and every case is matched.<br>
Then I tried to do first calculation by following "DFTB+ first_calc".<br><br>Second, I made a file by vim named dftb_in.hsd and copy the lines in part 1, from "Geomitry = GenFormat{" to "ParserVsersion = 3 }" into this file. The file is located at "/home/user/dftb/cases/g" and the program is located at "/home/user/dftb/dftb+_1.1_src/prg_dftb".<br>
<br>Then, I met problem with 2nd part of manual "Running DFTB+". I don't clearly know the meaning of following: <br>you should make sure that all the other needed files (Slater-Koster files, targets of eventual file inclusions in the HSD input) are at the right place. In our case, only the Slater-Koster files needs to be present, and since we specified them without path, they must be in the same directory as dftb_in.hsd itself. This howto uses Slater-Koster files from the mio-0-1 SK-set.<br>
<br>I just copied H-H.skf H-O.skf O-H.skf O-O.skf files from mio-0-1 to my working directory (same as dftb_in.hsd) and ran dftb+ in this directory from terminal. The only thing I got was "dftb+: command not found"<br>
<br>Could you please tell me how can I resolve it?<br>Thank you in advance.<br>Donghui GUO<br>Tsukuba University, Japan<br>