mirror of https://github.com/abinit/abinit.git
38 lines
1.8 KiB
Plaintext
38 lines
1.8 KiB
Plaintext
# Data for entropy calculation in DMFT
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# Temperature [Ha]:
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3.67490000000000E-03
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# Entropy for lambda=0 [kb]:
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6.07589482068770E-01
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# Internal energy for lambda=0 [Ha]:
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-1.52001608061601E+02
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# Internal energy for lambda=1 [Ha]:
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-1.51997102389284E+02
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# Interaction Matrix normalized by U=0.11515 [Ha] for atom type 1
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... 7.16312056737588E-01 7.16312056737588E-01 1.27659574468085E+00 9.03073286052009E-01 9.03073286052009E-01
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... ... 7.16312056737588E-01 9.03073286052009E-01 1.27659574468085E+00 9.03073286052009E-01
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... ... ... 9.03073286052009E-01 9.03073286052009E-01 1.27659574468085E+00
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... ... ... ... 7.16312056737588E-01 7.16312056737588E-01
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... ... ... ... ... 7.16312056737588E-01
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... ... ... ... ... ...
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#Decomposition for each lambda per atom
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# ------| lambda 1 |------ #
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#Atom DC <uij*n_i*n_j>
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1 7.05021155460599E-02 3.91032394149910E-01
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# ------| lambda 2 |------ #
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#Atom DC <uij*n_i*n_j>
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1 7.00704324325385E-02 2.09160786695856E-01
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# ------| lambda 3 |------ #
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#Atom DC <uij*n_i*n_j>
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1 6.90582660259179E-02 8.73689957326299E-02
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# ------| lambda 4 |------ #
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#Atom DC <uij*n_i*n_j>
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1 6.32703207845121E-02 5.66906160505918E-02
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#lambda Atom 1
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0.0000 0.32053027860385E+00
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0.3333 0.13909035426332E+00
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0.6667 0.18310729706712E-01
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1.0000 -0.65797047339203E-02
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