[DFTB-Plus-User] Ask for detail process on "DFTB+ first_calc"

[Donghui Guo]

Dear DFTB+ users,

I am totally new on this code and I have some fundamental problems need your
help.

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.
Then I tried to do first calculation by following "DFTB+ first_calc".

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".

Then, I met problem with 2nd part of manual "Running DFTB+". I don't clearly
know the meaning of following:
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.

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"

Could you please tell me how can I resolve it?
Thank you in advance.
Donghui GUO
Tsukuba University, Japan
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