Error in reproducing tutorial

[devsharma]

hi 2 all,
I was trying to reproduce the LiF tutorial. I started from calculation of KSS file
i did the following things
/home/dev/abinit-5.8.4/src/98_main/abinis <3D_LiF.files> log
/home/dev/yem/yambo-3.2.1-r.448/bin/a2y -F 3D_LiF_o_DS2_KSS
/home/dev/yem/yambo-3.2.1-r.448/bin/yambo -F /home/dev/Desktop/dft/Abinit/01_init -J 01_init # i used the 01_init given in YAMBO folder in tutorial tarball,
/home/dev/yem/yambo-3.2.1-r.448/bin/yambo -F /home/dev/Desktop/dft/Abinit/02_RPA_no_LF -J 02_RPA_no_LF
i used the 02_RPA_no_LF input file given in the tutorial tarball , but here is the problem . The file r-02_RPA_no_LF_optics_chi is produced but upto
[04] Optics
===========

[RD./SAVE//s.wf]--------------------------------------------
Bands in each block : 10
Blocks : 1
- S/N 002398 ---------------------------- v.03.02.01 r.448 -
[WF loader] Normalization (few states) min/max :0.602E-10 1.00

and in r-02_RPA_no_LF.eels_q001-rpa and r-02_RPA_no_LF.eps_q001-rpa files i am getting only one line
EELS @ IQ 1 [q->0 dir]: 1.000000 0.000000 0.000000
& Absorption @ IQ 1 [q->0 dir]: 1.000000 0.000000 0.000000
where as in terminal the error is

<---> [01] Job Setup
<---> [02] Input variables setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [04] Optics
<---> [WF loader] Wfs (re)loading |####################| [100%] --(E) --(X)
<---> Dipole (T): |####################| [100%] --(E) --(X)At line 297 of file mod_IO.f90 (unit = 41, file = '')
Fortran runtime error: Not a directory
[dev@dev Abinit]$

Please help. I have to define somewhere any directory ????

Please guide
Thanks
With regards
Dev
University of Delhi

[myrta gruning]

Dear Dev,

Please help. I have to define somewhere any directory ????

No, you do not have to define any directory. The error message you found:

Code: Select all

At line 297 of file mod_IO.f90 (unit = 41, file = '')
Fortran runtime error: Not a directory

Is an internal error of the program.

It is a bit complicated, but I think I know which is the problem. I will try to explain.

From what I can see the error is provoked by the fact that the input file (the one indicated by the -F option) and the job string (indicated by the option -J) are the same, and you are running in the directory of the input.
The job string option says to the program to create (if not existing) a directory with the name of the job string (02_RPA_no_LF in your case). The program checked if such a file exists, and it does in your case (it is the input that you named 02_RPA_no_LF). However it is not a directory. When the program tries to write a file in the 02_RPA_no_LF directory it fails since it is not a directory.

Now the solution is easy (so if you do not understood my explanation of the problem do not worry)

You can choose one of this options (they are equivalent):
1. move the inputs (all of them!) of the tutorial in a (sub)directory (e.g. create a subdir Inputs as in the tutorials and move the files there, so that you can follow the tutorial easily) different from the one you are running
2. launch the program from a different directory than the one where the inputs are
3. rename the inputs (e.g. mv 02_RPA_no_LF in_02_RPA_no_LF).
4. rename the job strings

Remember then to change accordingly the arguments of the -F and -J options.

I hope this helps.

Regards,
Myrta

[devsharma]

Dear myrta gruning
Thank you very much. I got my problem solved.
Take care
With regards
Dev