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

[Ariadna Blanca Romero]

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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