abi2bgw error

Submitted by elchatz on Tue, 05/23/2017 - 07:38

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Hello, I get an error when I try to run abi2bgw.in as follows,

$ abi2bgw.x abi2bgw.in
Opening abi2bgw.in
Summary of input variables
wfng_file_abi o_WFK
wfng_flag T
wfng_file wfn.cplx
wfng_nk1 8
wfng_nk2 8
wfng_nk3 8
wfng_dk1 0.0000000000000000
wfng_dk2 0.0000000000000000
wfng_dk3 0.0000000000000000
cell_symmetry 0
symrel_file_flag F
At line 511 of file read_abi.f90 (unit = 1, file = 'fort.1')
Fortran runtime error: End of file

Can you tell where to look for the problem?

Submitted by antonius on Tue, 05/23/2017 - 14:39

The abi2bgw utility is looking for more lines in the input. Here is an example input:

wfng_file_abi 'out_data/odat_WFK'
wfng_flag .true.
wfng_file 'wfn.cplx'
wfng_nk1 2
wfng_nk2 2
wfng_nk3 2
wfng_dk1 0.5
wfng_dk2 0.5
wfng_dk3 0.5
rhog_file_abi '../01-Density/out_data/odat_DEN'
rhog_flag .true.
rhog_file 'rho.cplx'
cell_symmetry 0
symrel_file_flag .false.
vxcg_file_abi '../01-Density/out_data/odat_VXC'
vxcg_flag .true.
vxcg_file 'vxc.cplx'

You see that you have to specify the files for rhog and vxcg. If you don't want to convert the density and the xc potential, you can always set the corresponding flags to false and give empty strings for the corresponding files.

Submitted by elchatz on Wed, 05/24/2017 - 09:28

Thank you, I have gone pased this error. Now I get the following:

$ ls
abi2bgw.in epsilon.inp fort.1 i_DDB i_DEN i_EIG i_VXC i_WFK kgrid.in kgrid.log kgrid.out

$ abi2bgw.x abi2bgw.in
Opening abi2bgw.in
Summary of input variables
wfng_file_abi i_WFK
wfng_flag T
wfng_file WFN
wfng_nk1 8
wfng_nk2 8
wfng_nk3 8
wfng_dk1 0.0000000000000000
wfng_dk2 0.0000000000000000
wfng_dk3 0.0000000000000000
cell_symmetry 1
symrel_file_flag F
At line 421 of file read_abi.f90 (unit = 1, file = 'i_WFK')
Fortran runtime error: I/O past end of record on unformatted file

Any more thoughts?

Submitted by babarker on Fri, 05/26/2017 - 15:32

Hello,

It still appears that you are missing information in the abi2bgw.in file, if I am understanding the message. It also looks like there may be an issue with the "i_WFK" file. Perhaps it somehow is corrupted?

Best,
Brad

Submitted by elchatz on Wed, 05/24/2017 - 09:50

I think I need to run the calculations in abinit.

Is there a list of guidelines like the following for abinit?

You cannot use "K_POINTS gamma" in a pw.x run for BerkeleyGW.
Use "K_POINTS { tpiba | automatic | crystal }" even for the
Gamma-point calculation.
It is recommended to run a pw.x "bands" calculation with "K_POINTS
crystal"
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
package (see BerkeleyGW documentation for details).
You can also run a pw.x "nscf" calculation instead of "bands", but in this
case pw.x may generate more k-points than provided in the input file of
pw.x.
If this is the case for your calculation you will get errors in
BerkeleyGW.

Submitted by babarker on Fri, 05/26/2017 - 15:30

Hello,

That is probably a specific issue for Espresso calculations, which treat "gamma only" calculations specially and in a manner that causes problems with BerkeleyGW.

Best,
Brad

Submitted by elchatz on Fri, 05/26/2017 - 01:43

I still get the same error. I see form read_abi.f90 that the problem is here:

----------------------------------------------------------------------
!Read pseudopotentials info
do ipsp=1,hdr%npsp
! (npsp lines, 1 for each pseudopotential ; npsp=dims%number_of_atom_species, except if alchemical pseudo-atoms)
read(iunit) title,znuclpsp,zionpsp,pspso,pspdat,pspcod,pspxc,lmn_size
enddo
---------------------------------------------------------------------------------------------------

And from what I understand, the program cannot read any header information.

What am I missing??

Submitted by elchatz on Mon, 06/05/2017 - 02:51

I get the same error when running the example BerkeleyGW-1.2.0\examples\DFT\silicon\ABINIT

Has this run for any versions of Abinit and BerkeleyGW?