mirror of https://github.com/phonopy/phonopy.git
16 lines
285 B
Plaintext
16 lines
285 B
Plaintext
4 1
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job = scf
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in.atom = supercell-001.config
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IN.PSP1 = /share/psp/allpsp/Na.SG15.PBE.UPF
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IN.PSP2 = /share/psp/allpsp/Cl.SG15.PBE.UPF
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xcfunctional = PBE
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ecut = 60
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MP_N123 = 1 1 1 0 0 0 1
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spin = 1
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accuracy = high
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convergence = difficult
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out.vatom = T
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out.force = T
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in.rho = F
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in.wg = F
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