[DFTB-Plus-User] “dftb+: command not found”
Donghui Guo
donghuig at gmail.com
Wed Aug 4 12:44:45 CEST 2010
Hello Ben,
Thank you for you kind reply. I find the program and copy it to the /bin/
directory.
It works now.
Thank you again!
best regards,
Guo
On Wed, Aug 4, 2010 at 5:57 PM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:
> Hello Guo,
>
> The file should be in
>
> ~/dftb/dftb+_1.1_src/prg_dftb/_obj_x86_64-linux-ifort/dftb+
>
> If it is not, can you type
>
> cd ~/dftb/dftb+_1.1_src/prg_dftb
> make
> find . -name dftb+
>
> and report what happens?
>
> If you want to put dftb+ in your path, many people have a
> ~/bin/
> directory in their path, and you could copy the dftb+ file to
> that directory. Alternatively, depending on your shell
> (type "printenv | grep SHELL" to check what this is currently) you can
> set your path to include this directory
> (see for example http://www.linuxheadquarters.com/howto/basic/path.shtml).
>
> Regards
>
> Ben
>
> Donghui Guo wrote:
> > Dear Ma and all other DFTB+ users,
> >
> > Thank you for your kind reply.
> > First, I entered "dftb" and pressed "TAB" twice but nothing happened.
> > Here is the files in /dftb+1.1_src/prg_dftb/ directory:
> >
> > guo at ubuntu:~/dftb/dftb+_1.1_src/prg_dftb$ ll
> > total 356
> > drwx------ 3 guo guo 4096 2010-08-02 18:01 ./
> > drwx------ 17 guo guo 4096 2010-07-29 11:34 ../
> > -rw------- 1 guo guo 93212 2010-07-20 19:37 dftb+.F90
> > -rw------- 1 guo guo 25001 2010-07-20 19:37 eigenvects.F90
> > -rw------- 1 guo guo 3519 2010-07-20 19:37 energies.F90
> > -rw------- 1 guo guo 3941 2010-07-20 19:37 GNUmakefile
> > -rw------- 1 guo guo 55702 2010-07-20 19:37 initprogram.F90
> > -rw------- 1 guo guo 11071 2010-07-20 19:37 inputdata_.F90
> > -rw------- 1 guo guo 9586 2010-07-20 19:37 mainio.F90
> > -rw------- 1 guo guo 5939 2010-07-20 19:37 Makefile.dep
> > drwxr-xr-x 3 guo guo 20480 2010-07-29 11:50 _obj_x86_64-linux-ifort/
> > -rw------- 1 guo guo 6363 2010-07-20 19:37 oldcompat.F90
> > -rw------- 1 guo guo 98306 2010-07-20 19:37 parser.F90
> > -rw------- 1 guo guo 3399 2010-07-20 19:37 potentials.F90
> >
> > Is it means that the program is not compiled correctly? Why can I run
> > "make test"?
> >
> > Second, how can I make the directory which contains the executable file
> > dftb+ in my PATH?
> >
> > Thank you!
> >
> > regards,
> > Guo
> >
> > 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.
> >
> > On Tue, Aug 3, 2010 at 7:09 PM, ming ma <morning22704 at gmail.com
> > <mailto:morning22704 at gmail.com>> wrote:
> >
> > 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
> > <mailto: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 <mailto:donghuig at gmail.com
> >>
> > Subject: [DFTB-Plus-User] Ask for detail process on "DFTB+
> > first_calc"
> > To: dftb-plus-user at dftb-plus.info
> > <mailto:dftb-plus-user at dftb-plus.info>
> > Message-ID:
> >
> > <AANLkTinwGsXZf3MWfmxpEWTJi2HP0WJbkhF13uOAv-=O at mail.gmail.com
> > <mailto: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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> >
> > End of DFTB-Plus-User Digest, Vol 32, Issue 1
> > *********************************************
> >
> >
> >
> >
> > --
> > Ming MA
> > Dept. Engineering Mechanics
> > Tsinghua University
> > Beijing 100084, CHINA
> > E-mail: morning22704 at gmail.com <mailto:morning22704 at gmail.com>
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at dftb-plus.info <mailto:DFTB-Plus-User at dftb-plus.info>
> > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> >
> >
>
> --
> Dr. B. Hourahine, SUPA, Department of Physics,
> University of Strathclyde, John Anderson Building,
> 107 Rottenrow, Glasgow G4 0NG, UK.
> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> The University of Strathclyde is a charitable body,
> registered in Scotland, with registration number SC015263
>
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