mirror of https://gitlab.com/QEF/q-e.git
53 lines
1.9 KiB
Plaintext
53 lines
1.9 KiB
Plaintext
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Program DYNMAT v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:43:28
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading Dynamical Matrix from file sih4.dyn
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...Force constants read
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...epsilon and Z* read
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Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 3.863028E+00
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Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 3.457644E-02
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A direction for q was not specified:TO-LO splitting will be absent
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Polarizability (A^3 units)
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multiply by 0.436612 for Clausius-Mossotti correction
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19.720130 -0.000000 -0.000004
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-0.000000 19.720131 -0.000005
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-0.000004 -0.000005 19.720106
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IR activities are in (D/A)^2/amu units
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# mode [cm-1] [THz] IR
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1 -0.00 -0.0000 0.0000
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2 -0.00 -0.0000 0.0000
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3 -0.00 -0.0000 0.0000
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4 -0.00 -0.0000 0.0000
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5 -0.00 -0.0000 0.0000
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6 0.00 0.0000 0.0000
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7 740.93 22.2124 0.0000
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8 740.93 22.2124 0.0000
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9 903.94 27.0993 13.3079
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10 903.94 27.0993 13.3080
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11 903.94 27.0993 13.3080
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12 2519.34 75.5278 49.9820
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13 2519.34 75.5278 49.9820
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14 2519.34 75.5278 49.9817
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15 2750.97 82.4719 0.0000
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DYNMAT : 0.01s CPU 0.01s WALL
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This run was terminated on: 16:43:28 7Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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