| 8:18:31 AM PST - Sun, Nov 22nd 2015 |
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plot the spectrum from rt-tddft calculation
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Hello, I ran rt-tddft first example (water) in manual. it done successfully. I extracted time dependent dipoles using following command.
python nw_rtparse.py -xdipole -px -tkick_x h2o_abs.nwo > x.dat
python nw_rtparse.py -xdipole -py -tkick_y h2o_abs.nwo > y.dat
python nw_rtparse.py -xdipole -pz -tkick_z h2o_abs.nwo > z.dat
x.dat , y.dat and z.dat file have been maked. also I have executed successfully following command: octave -q fft1d.m ft.dat > fw.dat
but i want to execute exactly that commands in manual, for example when i ran:
fft1d -d50 -z -p50000 < x.dat | rotate_fft > xw.dat
system response is:
fft1d: command not found
rotate_fft: command not found
or when execute commad:
octave fft1d.m -d50 -z -p50000 < x.dat | rotate_fft > xw.dat
system response is:
rotate_fft: command not found
error: load: unable to find file -d50
error: called from:
error: /home/khoda/Downloads/nw_test/fft1d.m at line 42, column 6
who can I solve this problem?
thanks
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