ABINIT Discussion Forums

Hi
I try to do "optic" calculations but I have no enough memory to do sixth dataset corresponding to tutorial in one run. So i used 5 seprate runs instead one.
1. In the first run, the input include two first datasets that are in tutorial.Then i renamed "...-optic_1o_DS1_DEN" to "...-optic_3i_DS1_DEN " and "...-optic_1o_DS1_WFK" to " ...-optic_3i_DS1_WFK". Then I changed "...-optic_1.files" in this way:
...-optic_1.in
...-optic_3.out
...-optic_3i
...-optic_3o
...-optic_3
....
2. second input includ third dataset in tutorial. and this is my input:
ndtset 1
#Third dataset : NSC run with large number of bands, and points in the the full BZ
iscf3 -2
nband3 18
nstep3 100
kptopt3 2
irdwfk3 1 irdden3 1
....
then i renamed the "...-optic_3o_DS1_WFK" to " ...-optic_4i_DS1_WFK". Then I changed "...-optic_1.files" in this way:
...-optic_1.in
...-optic_4.out
...-optic_4i_DS1_WFK
...-optic_4o
...-optic_4
....
3. third input includ fourth dataset in tutorial. and this is my input:
ndtset 1
#Fourth dataset : ddk response function along axis 1
iscf4 -3
nband4 18
nstep4 1 nline4 0
kptopt4 2
nqpt4 1 qpt4 0.0d0 0.0d0 0.0d0
rfdir4 1 0 0
rfelfd4 2
irdwfk4 1

i continued this running for all six datasets. After last run i again renamed the "...-optic_6i_DS1_WFK" to "...-optic_3o_DS1_WFK". Then for getting dielectric function i do the last step and used "SrS-optic-2.files" and "SrS-optic-2.in" as tutorial. This is the "SrS-optic-2.in":

...-optic_4o_DS1_WFK
...-optic_5o_DS1_WFK
...-optic_6o_DS1_WFK
...-optic_3o_DS1_WFK
.....
but the running stoped fast and this error appeared in the log file:
rwwf.F90:615:ERROR
Reading option of rwwf. Trying to read
a RF eigenvalue record of a wf file, unit= 11
gave iostat=5016. Your file is likely not correct.
Action: check your input wf file.
leave_new : decision taken to exit ...
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
....
Which of these Input i should used in the "...-optic_1.files", "...-optic_4i" or "...-optic_4i_DS1_WFK".
Thanks.

Well Actually you cannot change the input like "-optic_4i_DS1_WFK"

but has to be "-optic_4i_DS1", in other words only the ROOT title, without "WFK".

If they belong to different datasets, you may also have to relabel them to make the ROOT title the same.