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si_loconly

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si_loconly

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  1. # # Local pseudopotentail for Si # 4001 .02 Si/loc.4001.02_old # ngrid points, dq, and file with data # # Nonlocal parts: plain Kleinman-Bylander, so no multiple projectors (gamma=1) # # For the moment, let's pretend there is no non-local part! 0 # number of (l,m) states # # First state: l = m = 0 # 0 0 1 # 1st state is a single (s) state: l m ngamma; 1/eta follows 2.47970076010945e+00 501 .02 Si/nl.s.501.02_old # the flq values for the state # # The rest are the l=1 (p) states # 1 0 1 # l = 1, m = 0 p-state, gamma = 1. 1/eta follows 5.38924688476356e+00 501 .02 Si/nl.p.501.02_old # 1 1 1 # l = 1, m = 1 p-state 5.38924688476356e+00 501 .02 Si/nl.p.501.02_old # 1 -1 1 # l = 1, m = -1 p-state 5.38924688476356e+00 501 .02 Si/nl.p.501.02_old #

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