[Pw_forum] Problem while running ph.x

[Stefano de Gironcoli]

Have a look at your scratch area and see if all files that should be there
are present and if they have the proper name.
 
is your scratch area the following one :
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/
or something else ?

try use outdir="tmp/" in the ph.x inputfile since apparently ph.x does not add
the "/" after the directory name as it should.

stefano



Quoting Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>:

> Dear Sir,
> 
> Trying to run ph.x for Cd-di-acetate(to get phonon frequencies at gamma
> point only), in one alpha machine, here are the problems that I encounter
> and couldn't find proper reasons-
> 
> 1.  If I am using " K_POINTS gamma " option in pw.x run and with the files
> in tmp directory, I am running ph.x, then the following error occurs-
> 
> ====================================================================
>                      ......
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
>      PHONON       :  2m25.65s CPU time
> 
> 
> 
>      Representation #  1 mode #   1
> forrtl: severe (24): end-of-file during read, unit 99, file
>
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/recover
> Image              PC        Routine            Line        Source
> ph.x               0828EB89  Unknown               Unknown  Unknown
> ph.x               08251F95  Unknown               Unknown  Unknown
> ph.x               0825258C  Unknown               Unknown  Unknown
> ph.x               0826ACBF  Unknown               Unknown  Unknown
> ph.x               080A661E  Unknown               Unknown  Unknown
> ph.x               080956BF  Unknown               Unknown  Unknown
> ph.x               00000000  Unknown               Unknown  Unknown
> ======================================================================
> 
> 2.
> If I am using   " K_POINTS automatic
>                   1  1  1  0  0  0 "
> option in pw.x run and with the files in tmp directory, I am running ph.x,
> then the following error occurs-
> 
> ======================================================================
>      Representation    43      1 modes - To be done
> 
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
> 
> 
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cinterpolate : error #         1
>      not implemented
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 2
> 
> ========================================================================
> 
>     In both cases, my ph.x input file structure is like-
> "
> Phonons of Cd_di_acetate_rel
>  &inputph
>    tr2_ph=4.0d-14,
>    prefix='Cd_di_acetate_rel',
>    trans=.true.,
>    amass(1)=12.01000,
>    amass(2)=1.00000,
>    amass(3)=15.99990,
>    amass(4)=112.4000,
>    outdir='./tmp/',
>    fildyn='Cd_di_acetate_rel.dynx',
>  /
> 0.0 0.0 0.0
> "
> 
> 
>                If outdir='./tmp/', in the above file is replaced by
> outdir='tmp'(because in the pw.x input, outdir='tmp' used), then it tries
> to find out "tmpCd_di_acetate_rel.pun" file and fails. Hence I keep the
> path of tmp irectory the above way.
> 
>                I would be greatly helped if you can please give any
> way-out or suggeestion for solving the problem mentioned
> above.
> 
>                 Best regards,    mousumi.
> 
> 
> 
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