ABINIT Discussion Forums

Dear All, Hope you are fine and stay safe. I have a question/problem in Band Structure of perovskite solar cells. When I draw the band structure of a compound to calculate Energy Band Gap, I put Fermi Energy Level on the graph, but it is located under the line that represents Valence band. I attache...

Sirs In the second run of optic I have this error. The first Run completes, then I copy the input variables of toptic_2.in into the toptc_1, but it gives below error --- !ERROR src_file: m_optic_tools.F90 src_line: 977 mpi_rank: 0 message: | Aborting now Please help me if any one of you have an idea...

Dear All,

I have this problem when I try to run (Fortran runtime error. I attached an image of the error with this post. Could any one of you please help me

Regards

Dear Eric

I use occopt == 1 and/or 2, but igves the same error

Regards

Dear Eric
When there was no occopt in the input file, it gave me this error. I used occopt in the file and agian it gives me the same error

It means with or without occopt, it gives the error.

Thanks
Hameed

Sirs Please help me if any one of you have an idea about below error which I have in the calculations of optical properties --- !ERROR src_file: occeig.F90 src_line: 117 mpi_rank: 9 message: | In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degenerate, the occupation ...

Dear All

Sometimes I see below error in the runs of GW and optical properties. If any one of you have an idea or know the reason of this error please inform me

--- !ERROR
src_file: m_optic_tools.F90
src_line: 977
mpi_rank: 0
message: |
Aborting now
...

WR
Hameed

Sirs in (Computing the momentum matrix elements) of optical properties I have below error and the input file is attached with this post --- !BUG src_file: sphereboundary.F90 src_line: 252 mpi_rank: 28 message: | About to overwrite gbound array (FFT mesh too small) iloop, igb, mgb = 2 155 154 istwfk,...

Dear All, I have below errors in GW run, I see this error for the first time. I tried hardly to solve it but I was unable. Please help me if you one of you have an idea --- !ERROR src_file: kgindex.F90 src_line: 110 mpi_rank: 29 message: | The G-vector with ig: 4376 falls outside the FFT box. ... or...

Dear Eric

Thank you

Dear All, To calculate DOS (tspin_3) input file in the Abinit tutorials, there is a variable called spinat which relates to spin, I have read its description, for 2 atoms it is clear (spin up and spin down), but in my case it is five atoms per unit cell and it is Perovskite solar cell, this is not e...

Dear Nick, My problem is the same I do not know how to get Radii of the ATomic SPHere(s) in order to compute DOS. As I know, in a different run we have to calculate ratsph then using them in the run of DOS. Is this correct please inform me the correct one I use norm-conserving pseudopotentials Regards

Dear wxiaom86
My problem is similar to yours. Please tell me how did you solve it ? please see below my error

--- !ERROR
src_file: kgindex.F90
src_line: 110
mpi_rank: 2
message: |
The G-vector with ig: 4436 falls outside the FFT box.

Dear All, in the first run of GW Calculation for a ternary perovskite solar cells (General example of an almost converged GW calculation), I have belo error and my input file is attached --- !ERROR src_file: kgindex.F90 src_line: 110 mpi_rank: 2 message: | The G-vector with ig: 4436 falls outside th...

Dear All, WG, In the input file of GW, Calculation of the GW corrections for the band gap at Γ, tolwfr and tolvrs both are used. However in inpuvariables, The use of this variable (tolwfr) forbids the use of tolvrs and some others variables. Also, The use of this variable (tolvrs) forbids the use of...

Dear Eric, I am sorry the previous input file and error was for GW calculation, For optimization under some pressure, I attached my input file and my errors are I have no strprecon in my input file at all, Current rprimd gives negative (R1xR2).R3 . Rprimd = -4.720971E+00 -4.720971E+00 7.649742E+00 7...

Dear Eric,

I attached my input file and also it gives this error as well

-- !ERROR
src_file: setup_sigma.F90
src_line: 675
mpi_rank: 16
message: |
k-point: [ 5.0000E-01, 5.0000E-01, 5.0000E-01] not in the kbz set

Dear All, I tried to make optimization for many pressure for a ternary perovskie, it runs for almost 5 hrs and gives me below error --- !BUG src_file: matr3inv.F90 src_line: 84 mpi_rank: 10 message: | Attempting to invert real(8) 3x3 array NaN NaN NaN NaN NaN NaN NaN NaN NaN ==> determinant= NaN is ...

Dear All,

Please tell me is it problem if there is a large number of WARNING and COMMENT to log file?

Thanks and Best Regards

Dear All,

I need to know what are input variables related to Spin. I searched it but I did not know which is related to Spin?

Thanks

Dear All, I would like to make optimization for a perovskite structure by changing pressure from 1 to -1 Gpas, Please one of you tell me how to increase pressure in abinit input file for this optimization? I mean how to write or mention this in input file, in order to make optimization for every pre...

Thanks a lot for the help. I also would like to know LDA and GGA by pseudopotentials, but I do not know how to find it

Dear All,

Could any one of you please help me how to provide an input file to calculate band structures of ternary compound perovskite solar cells. I have read the tutorial about band structures, but that is not ternary compounds

Thanks

Thank you so much

Sirs

I try to run a test, and enter this command (mpirun - np 45 abinit < tbase3_x.files > log 2> err
), but it does not run. It gives me an empty err & Log file.

Could you please send me the correct command to run properly

Thanks
Hameed