Page 1 of 1
LH5 and py4vasp
Posted: Mon Aug 21, 2023 2:31 am
by xiaolei_liu
Dear,
I set LH5 = .TRUE. in INCAR. But I do not get the vaspwave.h5 output file. I am using vasp 6.3.0.
Re: LH5 and py4vasp
Posted: Mon Aug 21, 2023 7:11 am
by manuel_engel1
Does the code produce the vaspout.h5 file? If not, you likely have not compiled VASP with HDF5 support. To do so, set
Code: Select all
CPP_OPTIONS+= -DVASP_HDF5
HDF5_ROOT ?= /path/to/your/hdf5/installation
LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
INCS += -I$(HDF5_ROOT)/include
in your makefile.include according to
this VASP wiki entry.
If you still do not see the vaspwave.h5 output file, then please submit INCAR, OUTCAR and standard-output files of the case where it isn't working.