That output file, case.outputd, as far as I know is not used an input to
another calculation process. Thus, it seems safe to click the "initlapw
without saving" button which would be another way to get around the
"Couldn't write to /." error from "Save and initlapw" in this case.
Although, if
They are all the same error, associated with fftw3.f03 not being found.
What you need to do is ls $WIENROOT/SRC_lapw0/fftw3.f03 (it is probably not
there, but just checking.)
Then look at the few lines above the first error (you don't need them all).
This will give you the compilation options.
hmd@hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v -e
arguments -e xerror |grep -v know
SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open included file
'fftw3.f03'
SRC_3ddens/compile.msg:make: *** [Makefile:84: fft_modules.o] Error 1
SRC_hf/compile.msg:modules_tmp_.F:108:
If you're building fftw3 from source with gfortran and are following my
steps, the fftw3.f03 is installed in the ~/fftw-3.3.10/include directory
as seen in step 4 of [1].
If you're using ifort instead of gfortran, fftw3 can also be built from
source and the fftw3.f03 can be installed in the
Dear experts, I am doing an scf calculation taking lmbj potential. My system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever I try to run the scf calculation including SOC, after 999 iteration the scf is still not converged. I have analyzed the scf file, it shows the fluctuating
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