[Pw_forum] problem during pw4gww.x calculations

[Carlo Nervi]

Paolo, I don't know if this could help, but while I'm compiling qe-6.1 I
got several Warnings:

in Modules: Warning: Nonexistent include directory '../ELPA/src'
[-Wmissing-include-dirs]
in PW/src: Warning: Nonexistent include directory '../include'
[-Wmissing-include-dirs]

I think these are harmless. However, this:

in GWW/pw4gww:
pola_lanczos.f90:1433:52:

         call orthonormalize_two_manifolds_scalapack(old_basis,
nglobal_old,v_basis, nstates_eff, threshold, new_basis, nglobal)
                                                    1
Warning: Type mismatch in argument 'state1' at (1); passed COMPLEX(8) to
REAL(4)

and this:

o_1psi.f90:1184:52:

       call o_1psi_gamma( numv, v_states, psi1, psi2)
                                                    1
Warning: Missing actual argument for argument 'l_freq' at (1)

are anomalous. Could be these the reasons?
I checked the code and apparently all is okay (I even move the subroutine
 orthonormalize_two_manifolds_scalapack() before its use, but does not
help. gfortran bug?
The subroutine is called also from self_lanczos.f90, but this is not giving
any errors like the following?
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO IEEE_DENORMAL
Note: The following floating-point exceptions are signalling:
IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL


Carlo




2017-05-16 16:02 GMT+02:00 Mortaza Aghtar <meisam.a63 at gmail.com>:

>
> Dear All,
>
> I want to run GW calculations for boron-nitride sheet. First I ran a scf
> calculation
> for only the gamma point. Then I ran pw4gww.x to get the wannier's
> matrices. But
> after some steps I get this error in the log file:
>
> ----
> forrtl: severe (151): allocatable array is already allocated
> Image              PC                Routine            Line        Source
> pw4gww.x           0000000000A998FB  Unknown               Unknown  Unknown
> pw4gww.x           000000000048011D  matrix_wannier_ga         274
>  matrix_wannier_gamma.f90
> pw4gww.x           000000000042B848  go_wannier_               104
>  wannier.f90
> pw4gww.x           0000000000412A02  produce_wannier_g         216
>  produce_wannier_gamma.f90
> pw4gww.x           000000000040D707  MAIN__                    494
>  pw4gww.f90
> pw4gww.x           000000000040C7DE  Unknown               Unknown  Unknown
> libc.so.6          00007F0EB0E1DB35  Unknown               Unknown  Unknown
> pw4gww.x           000000000040C6E9  Unknown               Unknown  Unknown
> -----
>
> All the calculations are in parallel for the wave functions.
>
> Thank you in advance.
>
> Regards,
> Mortaza
>
>
> Dr Mortaza Aghtar
> Postdoctoral research fellow
> Ulm University,
> Germany
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170516/f61e8009/attachment.html>