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
|
|
|
|
# Temperature [Ha]:
|
|
3.67490000000000E-03
|
|
# Entropy for lambda=0 [kb]:
|
|
6.07589482068443E-01
|
|
# Internal energy for lambda=0 [Ha]:
|
|
-1.52001608061583E+02
|
|
# Internal energy for lambda=1 [Ha]:
|
|
-1.51997102358407E+02
|
|
# Interaction Matrix normalized by U=0.11515 [Ha] for atom type 1
|
|
... 7.16312056737588E-01 7.16312056737588E-01 1.27659574468085E+00 9.03073286052009E-01 9.03073286052009E-01
|
|
... ... 7.16312056737588E-01 9.03073286052009E-01 1.27659574468085E+00 9.03073286052009E-01
|
|
... ... ... 9.03073286052009E-01 9.03073286052009E-01 1.27659574468085E+00
|
|
... ... ... ... 7.16312056737588E-01 7.16312056737588E-01
|
|
... ... ... ... ... 7.16312056737588E-01
|
|
... ... ... ... ... ...
|
|
|
|
#Decomposition for each lambda per atom
|
|
# ------| lambda 1 |------ #
|
|
#Atom DC <uij*n_i*n_j>
|
|
1 7.05021157801698E-02 3.91032394149910E-01
|
|
# ------| lambda 2 |------ #
|
|
#Atom DC <uij*n_i*n_j>
|
|
1 7.00704323839115E-02 2.09160786695856E-01
|
|
# ------| lambda 3 |------ #
|
|
#Atom DC <uij*n_i*n_j>
|
|
1 6.90582631429932E-02 8.73689957326299E-02
|
|
# ------| lambda 4 |------ #
|
|
#Atom DC <uij*n_i*n_j>
|
|
1 6.32701914416419E-02 5.66906160505918E-02
|
|
|
|
#lambda Atom 1
|
|
0.0000 0.32053027836974E+00
|
|
0.3333 0.13909035431194E+00
|
|
0.6667 0.18310732589637E-01
|
|
1.0000 -0.65795753910501E-02
|