[DFTB-Plus-User] “dftb+: command not found”

[ming ma]

Hi Donghui,

Do you make sure that the directory which contains the executable file dftb+
 is in your PATH? As a simple test, you can just enter "dftb" then press
"TAB" twice to see whether the command "dftb+" appears.

Regards

Ming Ma

2010/8/3 <dftb-plus-user-request at dftb-plus.info>

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>   1. Ask for detail process on "DFTB+ first_calc" (Donghui Guo)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 3 Aug 2010 15:15:20 +0900
> From: Donghui Guo <donghuig at gmail.com>
> Subject: [DFTB-Plus-User] Ask for detail process on "DFTB+ first_calc"
> To: dftb-plus-user at dftb-plus.info
> Message-ID:
>        <AANLkTinwGsXZf3MWfmxpEWTJi2HP0WJbkhF13uOAv-=O at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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-- 
Ming MA
Dept. Engineering Mechanics
Tsinghua University
Beijing 100084, CHINA
E-mail: morning22704 at gmail.com
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