Dear Sir, In one of the Phonopy exercise for SrTiO3, Peter Sir mentioned the "run_lapw -fc 0.1" command to run scf for Phonopy generated structure files. My query is: without min_lapw switch, does "-fc0.1" switch will work? If it works then how it will affect the scf calculations? If my case if SrTiO3 and I am getting three new structure files with Phonopy then do I need to do scf calculation with "min_lapw -j "run_lapw -fc 0.1 ...." or simply with "run_lapw -fc 0.1"?
I see in case of SrTiO3 all three generated structure is having high atomic positions but in one my other case the newly generated structures are having some flexible positions (see below part of structure file) so I am not sure how to proceed for scf. My doubt arises as I read a statement in Phonopy UG .Below is statement which I am not getting well. "Note that supercells with displacements must not be relaxed in the force calculations because atomic forces induced by a small atomic displacement are what we need for phonon calculation." === part of struct file ===== ATOM 9: X=0.24520000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 ATOM 9: X=0.75480000 Y=0.00000000 Z=0.00000000 ATOM 9: X=0.00000000 Y=0.24520000 Z=0.00000000 ATOM 9: X=0.00000000 Y=0.75480000 Z=0.00000000 ATOM 9: X=0.00000000 Y=0.00000000 Z=0.24520000 ATOM 9: X=0.00000000 Y=0.00000000 Z=0.75480000 I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 10: X=0.74520000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 ATOM 10: X=0.25480000 Y=0.50000000 Z=0.00000000 ATOM 10: X=0.50000000 Y=0.74520000 Z=0.00000000 ATOM 10: X=0.50000000 Y=0.25480000 Z=0.00000000 ATOM 10: X=0.50000000 Y=0.50000000 Z=0.24520000 ATOM 10: X=0.50000000 Y=0.50000000 Z=0.75480000 I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 11: X=0.74520000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 ATOM 11: X=0.25480000 Y=0.00000000 Z=0.50000000 ATOM 11: X=0.50000000 Y=0.24520000 Z=0.50000000 ATOM 11: X=0.50000000 Y=0.75480000 Z=0.50000000 ATOM 11: X=0.50000000 Y=0.00000000 Z=0.74520000 ATOM 11: X=0.50000000 Y=0.00000000 Z=0.25480000 I NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 53.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 12: X=0.24520000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT=-2 ATOM 12: X=0.75480000 Y=0.50000000 Z=0.50000000 ATOM 12: X=0.00000000 Y=0.74520000 Z=0.50000000 As the phonon calculations are time demanding so I will start the calculations after getting a response from you!!! Thanks in advance!! Chin S.
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