Error obtained when adding a BAND_STRUCTURE section in the input
Cristiana Passiu
uido... at libero.it
Sun Jun 25 17:53:03 UTC 2017
Dear all,
I added the following sections to an energy calculation input in order to
be able to plot the band structure:
&KPOINTS
SCHEME MONKHORST-PACK 3 3 1
SYMMETRY OFF
WAVEFUNCTIONS REAL
FULL_GRID .TRUE.
PARALLEL_GROUP_SIZE 0
&END KPOINTS
&PRINT
&BAND_STRUCTURE
ADDED_MOS 2
FILE_NAME band.bs
&KPOINT_SET
UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR
SPECIAL_POINT 0.0 0.0 0.0
SPECIAL_POINT 1./2. 0.0 0.0
NPOINTS 5
&END KPOINT_SET
&END BAND_STRUCTURE
&END PRINT
The calculation was immediately terminated, and I obtained an empty output
and the error message below. Do you know what could be wrong?
Many thanks,
Cristiana
***********************************************************************
*** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
*** subsection KPOINTS of section DFT ***
***********************************************************************
***********************************************************************
*** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
*** subsection BAND_STRUCTURE of section PRINT ***
***********************************************************************
Looking for words in the input similar to the unknown:
'BAND_STRUCTURE'
CP2K failed to parse the input file.
A full description of the input for this CP2K version
can be generated using:
cp2k.sopt --html-manual
The manual for the latest version of CP2K is online available:
http://manual.cp2k.org/trunk
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