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bug: about to overwrite gbound
Posted: Wed Mar 26, 2014 2:39 am
by Zhang Xiaole
Dear all,
I used abinit-7.6.2 to calculate the energy gap with hybrid functional. Everything went well in the test files(t41.in), however, when i changed the input file for my system which is a hexagnal structure the code would complain a bug like following:
Code: Select all
--- !BUG
message: |
iloop,igb,mgb= 2 77 76
about to overwrite gbound.
src_file: sphereboundary.F90
src_line: 251
...
leave_new : decision taken to exit ...
calling XMPI_ABORT...
MPI_ERROR_STRING: MPI_ERR_UNKNOWN: unknown error
i don't known why i can't append my input and log files.
Thanks in advanced.
sheleon
Re: bug: about to overwrite gbound
Posted: Wed Mar 26, 2014 2:38 pm
by Zhang Xiaole
these are input and log files
Re: bug: about to overwrite gbound
Posted: Thu Mar 27, 2014 1:13 am
by martinspenke
I think you miss the screening part in your input file if you wanna use gw feature !
Bests
Re: bug: about to overwrite gbound
Posted: Thu Mar 27, 2014 2:20 am
by Zhang Xiaole
martinspenke wrote:I think you miss the screening part in your input file if you wanna use gw feature !
Bests
Thanks for your reply.
Since it is a hybrid functional calculation, just part of the GW calculation, i don't thing there is something missing.
sheleon
Re: bug: about to overwrite gbound
Posted: Thu Mar 27, 2014 7:08 am
by martinspenke
I tried your input files and got the same error.
I guess this is one of those compiler dependent errors.
So try to compile abinit with gfortran and rerun the calculation.
Let me know of it .
Bests
Re: bug: about to overwrite gbound
Posted: Thu Mar 27, 2014 12:24 pm
by Zhang Xiaole
martinspenke wrote:I tried your input files and got the same error.
I guess this is one of those compiler dependent errors.
So try to compile abinit with gfortran and rerun the calculation.
Let me know of it .
Bests
Unfortunately, changing compiler dos not make any difference.
Re: bug: about to overwrite gbound
Posted: Thu Mar 27, 2014 5:56 pm
by martinspenke
Okay then the bug must be removed by developers. The bug is due to FFT grid.
So any way if you wanna calculate the gap energy of your system, switch to an all electron code ELK, for instance.
http://elk.sourceforge.net/Cheers
Re: bug: about to overwrite gbound
Posted: Fri Mar 28, 2014 6:05 am
by Zhang Xiaole
martinspenke wrote:Okay then the bug must be removed by developers. The bug is due to FFT grid.
So any way if you wanna calculate the gap energy of your system, switch to an all electron code ELK, for instance.
http://elk.sourceforge.net/Cheers
Thanks.
sheleon