[Pw_forum] IOTK library

[Axel Kohlmeyer]

On Thu, Sep 20, 2012 at 11:57 PM, Ruibin Liu <rainbee1988 at gmail.com> wrote:
> It seems not easy to fix in that way.

how so? which compiler and which version of it *are* you using?
testing yet another input doesn't prove anything.

axel.

> I am following the examples here
> http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_pwscf_ex.pdf
> and I get in trouble in the second step of nscf calculation. Here is the
> detailed error information:

> # WARNING: there are pending errors
> # PENDING ERROR (ierr=1)
> # ERROR IN: iotk_tag_parse (iotk_misc.f90:999)
> # CVS Revision: 1.39
> # Wrong syntax in tag
> tag=1984) Info: automatically converted from PWSCF format     F        The
> Pseudo was generated with a Non-Relativistic
> # ERROR IN: iotk_scan (iotk_scan.f90:829)
> # CVS Revision: 1.23
> # direction
> control=2
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=2)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
>
> What happened?
>
> Thanks,
> Ruibin
>
> On Fri, Sep 7, 2012 at 2:53 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:
>>
>> On Fri, Sep 7, 2012 at 8:50 PM, Ruibin Liu <rainbee1988 at gmail.com> wrote:
>> > I checked that file and found that it's already Q_REAL_SPACE, but I
>> > encountered similar problems like
>> >
>> > ########################################################################################################################
>> > # FROM IOTK LIBRARY, VERSION 1.2.0
>> > # UNRECOVERABLE ERROR (ierr=1)
>> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
>> > # CVS Revision: 1.23
>> > # foundl
>> > # ERROR IN: iotk_close_read (iotk_files.f90:746)
>> > # CVS Revision: 1.20
>> >
>> > ########################################################################################################################
>> > How to fix it?
>>
>> i think the consensus is that you have to use
>> a better compiler. one that works correctly and
>> is not broken like older versions of gfortran.
>>
>> axel.
>>
>>
>> >
>> > --
>> > Liu, Ruibin
>> > Department of Chemistry
>> > Duke University
>> > Durham, NC, 27708
>> >
>> >
>> >
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>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
>> International Centre for Theoretical Physics, Trieste. Italy.
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
> Liu, Ruibin
> Department of Chemistry
> Duke University
> Durham, NC, 27708
>
>
>
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>



-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.