Let's suppose I've already run an scf calculation for an input file. Now I can read the wave functions and with ph.x I can get the dynamical matrices. I'll get as many files as the number of q-points I've chosen named like "MoS2.dyn0" , "MoS2.dyn1" , "MoS2.dyn2" and so on.

If I stop the calculations and get only the first 3 dynamical file could I still use q2r.x and plot the dispersion relations with matdyn.x or I will get error because I have stopped manually my calculation?


1 Answer 1


If you change the first file 'MoS2.dyn0' which should only contains information about the q-point grid to accommodate it to the fact you are missing some files things should work out.

For example recently I have done a ph calculation asking for 3x3x1 q-point grid, under symmetry the grid was reduced to 5 q-point, ph.x produced 5 + 1 files, matdyn0 contained:

   3   3   1
   0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
   0.957767067711528E-06   0.386248692995345E+00   0.000000000000000E+00
   0.334502600762572E+00   0.193123787186512E+00   0.000000000000000E+00
   0.334503558529640E+00   0.579372480181857E+00   0.000000000000000E+00
   0.334501642995505E+00  -0.193124905808834E+00   0.000000000000000E+00

If you delete the two last lines and change the second line to '3' q2r.x shouldn't complain and run. Changing the first line should not affect the result but I would be happy to be proved otherwise.


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