[Pw_forum] seeking help to resolve an error.

[Ari P Seitsonen]

Dear Dhavala Suri,

   The file which you sent is meant for 'pw.x', to calculate the bands 
(Kohn-Sham states at a given density, or local ie. Kohn-Sham potential). 
'bands.x' is used to post-process the calculated band structure, namely to 
extract the eigenvalues from the wave functions. Which operation do you 
want to perform here?

   The standard procedure is given in the tutorials and examples, but here 
a quick summary:

#> pw.x -in scf.in|relax.in  # calculate self-consistent electronic structure
#> pw.x -in bs.in            # calculate band structure, calculation = "bands"
#> bands.x -in bands.in      # evaluate the band structure - fast
#> plotband.x bands-file.dat # create a plot

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Wed, 19 Mar 2014, dhavala suri wrote:

> attached is my input file...
> 
> the program now runs and stops saying the following error:
> 
> /bin$ ./bands.x<bands.in
> 
>      Program POST-PROC v.4.1.3  starts ...
>      Today is 19Mar2014 at  8: 2: 8
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%
>      from do_bands : error #         1
>      reading inputpp namelist
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%
> 
>      stopping ...
> STOP 2
> 
> 
> 
> On Tue, Mar 18, 2014 at 6:54 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> wrote:
>
>       Dear Dhavala Suri,
>
>         It looks to me that your MPI is not working properly:
>
>       # A system-required executable either could not be found or was
>       not executable
> 
> Also
>
>       But I couldn't open the help file:
>           /usr/share/openmpi/help-orte-runtime: No such file or
>       directory.  Sorry!
> 
> 
> Are you sure that you have set the path to the MPI correctly?
> 
>   Is anything written into 'bands.out'?
> 
>   It is usually not recommended to have '.' in the path, rather
> running explicitly, such as './bands.x'.
> 
>     Greetings from Sunny Zurich,
> 
>        apsi
> 
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
> =-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi /
> http://www.iki.fi/~apsi/
>   Institut für Chemie der Universität Zürich, CH-8057 Zürich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
> 
> 
> On Tue, 18 Mar 2014, dhavala suri wrote:
>
>       Dear Sir/Madam,
>
>       I am trying to extract data from the output file
>       si.bands.out to plot the
>       band structure..
>       i have pasted the the error that i am facing when i type
>       the
>       bands.x<bands.in>bands.out command.
>
>       kindly help me resolve this. 
>       thanks a lot in advance..
> 
> 
>
>       dhavala at RSPatel:~/espresso/programs/si$ ls
>       bands.in~  si.bands.in   si.nscf.in         si.save    
>       si.wfc
>       bands.inp  si.bands.in~  si.nscf.in~        si.scf.in  
>       Untitled Document 1~
>       bands.out  si.bands.out  si.nscf.out        si.scf.in~
>       bands.x    sidata        Si.pbe-n-van.UPF~  si.scf.out
>       pw.x       sidata~       Si.sample.in~      Si.vbc.UPF
>
>       dhavala at RSPatel:~/espresso/programs/si$ bands.x
>       < bands.in > bands.out &
>       [1] 25858
>       dhavala at RSPatel:~/espresso/programs/si$ [RSPatel:25858]
>       [[INVALID],INVALID]
>       ORTE_ERROR_LOG: A system-required executable either could
>       not be found or
>       was not executable by this user in file
>       ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c
>       at line 357
>       [RSPatel:25858] [[INVALID],INVALID] ORTE_ERROR_LOG: A
>       system-required
>       executable either could not be found or was not executable
>       by this user in
>       file
>       ../../../../../../orte/mca/ess/singleton/ess_singleton_module.c
>       at line
>       230
>       [RSPatel:25858] [[INVALID],INVALID] ORTE_ERROR_LOG: A
>       system-required
>       executable either could not be found or was not executable
>       by this user in
>       file ../../../orte/runtime/orte_init.c at line 132
>       --------------------------------------------------------------------------
>       Sorry!  You were supposed to get help about:
>           orte_init:startup:internal-failure
>       But I couldn't open the help file:
>           /usr/share/openmpi/help-orte-runtime: No such file or
>       directory.  Sorry!
>       --------------------------------------------------------------------------
>       --------------------------------------------------------------------------
>       Sorry!  You were supposed to get help about:
>           mpi_init:startup:internal-failure
>       But I couldn't open the help file:
>           /usr/share/openmpi/help-mpi-runtime: No such file or
>       directory.  Sorry!
>       --------------------------------------------------------------------------
>       *** The MPI_Init() function was called before MPI_INIT was
>       invoked.
>       *** This is disallowed by the MPI standard.
>       *** Your MPI job will now abort.
>       [RSPatel:25858] Abort before MPI_INIT completed
>       successfully; not able to
> guarantee that all other processes were killed![cleardot.gif]
> 
> --
> With kindest regardsSincerely,
> Dhavala Suri
> 
> 
> 
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> 
> 
> 
> 
> --
> With kindest regards Sincerely,
> Dhavala Suri
> 
> 
>