[DFTB-Plus-User] hsdparser error End of record
Joshua Brown
joshbro42867 at yahoo.com
Tue Apr 2 20:44:20 CEST 2019
I'm getting the following error, any help would be appreciated.
*** Parsing and initializing
Parser version: 6
Interpreting input file 'dftb_in.hsd'--------------------------------------------------------------------------------Reading SK-files: /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/C-C.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/C-H.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/C-S.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/C-O.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/C-N.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/H-H.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/H-S.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/H-O.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/H-N.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/S-S.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/S-O.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/S-N.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/O-O.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/O-N.skf /home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/N-N.skfDone.At line 866 of file hsdparser.f90Fortran runtime error: End of record
Error termination. Backtrace:#0 0x7f90bbe7531a#1 0x7f90bbe75ec5#2 0x7f90bbe7668d#3 0x7f90bbfec060#4 0x7f90bbff79e9#5 0x7f90bbfef2cc#6 0x7f90bbfef46c#7 0x55d49c8f592a#8 0x55d49c8f5321#9 0x55d49c8f54fd#10 0x55d49c8f925c#11 0x55d49c8f93e8#12 0x55d49ca49be0#13 0x55d49c8392bc#14 0x55d49c8389ae#15 0x7f90bb2a5b96#16 0x55d49c8389e9#17 0xffffffffffffffff
Here are the contents of my hsd file:
Geometry = GenFormat { <<< "BDTTPD_n5_x192.gen" } Hamiltonian = DFTB { MaxAngularMomentum { C = "p" H = "s" O = "p" S = "d" N = "p" } SlaterKosterFiles = Type2FileNames { Prefix = "/home/jbrown/Documents/Software/DFTB_RUN_FOLDER/3ob-3-1/" Separator = "-" Suffix = ".skf" } SCC = Yes Filling = Fermi { Temperature [Kelvin] = 100 } KPointsAndWeights = SuperCellFolding { 24 0 0 0 24 0 0 0 1 0.5 0.5 0.0 } }
I built dftbplus from the master branch on github.
I'm not quite sure if the parameters I have specified are not appropriate, or if there is an error in the parser. Here is the compiler version:
GNU Fortran (Ubuntu 7.3.0-27ubuntu1~18.04) 7.3.0Copyright (C) 2017 Free Software Foundation, Inc.This is free software; see the source for copying conditions. There is NOwarranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
And I also used the gnu make file in the /sys/ folder: make.x86_64-linux-gnu
I have also tried adding WriteHsdInput = No to the input file but get errors like this:
WARNING!-> The following 1 node(s) have been ignored by the parser:(1)Path: dftb_in/WriteHsdInputLine: 36-36 (File: dftb_in.hsd)
ERROR!-> Code halting due to the presence of errors in dftb_in file.
Where the error always appears on the line with WriteHsdInput = No
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