[Pw_forum] Error when running r.x for DFT+U

[Matteo Cococcioni]

Dear Ariadna,

try to open resp_mat.f90 and check what it expects to read from the file
connected to unit 11. It looks like it is not finding all the information
it expects.

Regards,

Matteo

On Thu, Jan 15, 2015 at 10:00 AM, Ariadna Blanca Romero <
a.blanca-romero at imperial.ac.uk> wrote:

> Dear users and Matteo,
>
> I complied successfully the resp_mat.f90 that comes along with Matteo’s
> tutorial of the school 2009. I wanted to test it using the simplest example
> of bulk Fe (the conventional cell with two atoms) as in the example of the
> tutorial. When I try to run r.x < res_mat.in I got the next error:
>
> forrtl: severe (24): end-of-file during read, unit 11,
> file /export91/work/ablancar/QE/Work/PBE+U_work/ULR/Fe_conventional/PERTURBED/Fe_conventional.pos.
> Image              PC                Routine            Line
>   Source
> r.x                0000000000A2F2CE  Unknown               Unknown  Unknown
> r.x                0000000000A2DD66  Unknown               Unknown  Unknown
> r.x                00000000009EBB42  Unknown               Unknown  Unknown
> r.x                00000000009ABBEB  Unknown               Unknown  Unknown
> r.x                00000000009AB152  Unknown               Unknown  Unknown
> r.x                00000000009BCE40  Unknown               Unknown  Unknown
> r.x                000000000040ADD2  Unknown               Unknown  Unknown
> r.x                00000000004095DC  Unknown               Unknown  Unknown
> libc.so.6          000000368121ECDD  Unknown               Unknown  Unknown
> r.x                00000000004094D9  Unknown
>   Unknown  Unknown
>
> For the perturbations I did  (-0.1,-0.05, 0, 0.05,0.1).
>
> This is my res_mat.in file:
>
> &input_mat
>  ntyp = 1
>  na(1) = 2
>  nalfa = 5
>  filepos = 'Fe_conventional.pos.in'
>  back = 'neutral'
>  filednda = 'dnda_Fe_conventional.in'
>  n1 = 5
>  n2 = 5
>  n3 = 5
> &end
>
> My Fe_conventional.pos.in:
>
> 5.3526  0.0     0.0
> 0.0     5.3526  0.0
> 0.0     0.0    5.3526
> 0.0  0.0   0.0
> 0.5  0.5   0.5
>
> In this case my file differs from the one of Matteo (which I will append
> bellow) because I understood that the first three lines should be the
> lattice vectors, and in this case it is a cubic structure. I used my
> optimized lattice constant for Bulk Fe that is 5.3526 Bohr. The next two
> lines are the position of the atoms.
>
> Here is the pos.in of Matteo’s example:
>
> 10.d0 0.d0 0.d0
> 0.d0 10.d0 0.d0
> 0.d0 0.d0 10.d0
> 0.d0 0.d0 0.d0
> 0.5d0 0.5d0 0.5d0
>
> Here the lattice vectors are different, why is 10 Bohr instead 5.42 Bohr
> as the lattice constant that was used in the example? The error I get could
> be related to this file? I noticed that after running  r.x an empty file
> called “Fe_conventional.pos.” is generated when I get the error mentioned
> above.
>
> My    dnda_Fe_conventional.in is:
> dn_1_da_1_Fe_conventional.dat  dn0_1_da_1_Fe_conventional.dat
> dn_2_da_1_Fe_conventional.dat  dn0_2_da_1_Fe_conventional.dat
>
> My dn files are:
> dn_1_da_1_Fe_conventional.dat:
> -0.10 7.24564
> -0.05 7.23595
> 0.00 7.22621
> 0.05 7.21643
> 0.10 7.20658
> dn_2_da_1_Fe_conventional.dat:
> -0.10 7.21616
> -0.05 7.22119
> 0.00 7.22622
> 0.05 7.23126
> 0.10 7.23633
> dn0_1_da_1_Fe_conventional.dat:
> -0.10 6.66416
> -0.05 6.64489
> 0.00 6.62575
> 0.05 6.60679
> 0.10 6.58807
> dn0_2_da_1_Fe_conventional.dat:
> -0.10 6.60641
> -0.05 6.61609
> 0.00 6.62575
> 0.05 6.63541
> 0.10 6.64510
>
> Hope you can give me some advise and thanks for the time.
>
> Kind regards,
>
> Ariadna
>
> ––––––––––––––––––––––––––
> Dr. Ariadna Blanca Romero
> Research Associate
> Imperial College London
>
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