mirror of https://gitlab.com/QEF/q-e.git
110 lines
5.5 KiB
Plaintext
110 lines
5.5 KiB
Plaintext
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Program POSTAHC v.7.2 starts on 12Mar2024 at 19:17:28
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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MPI processes distributed on 1 nodes
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4700 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Title line not specified: using 'default'.
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Reading xml data from directory:
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./BAs.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 451 451 139 6423 6423 1067
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Using Slab Decomposition
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List of irreducible k points
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ik xk(1:3) (cart. coord. in units 2pi/alat)
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1 0.00000000 0.00000000 0.00000000
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2 -0.50000000 0.50000000 -0.50000000
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There are 4 q points in total.
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Calculating 4 q points in the root core.
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Check whether the sum of the weight is equal to the number of q points in the full q-point grid.
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SUM(wtq) = 27.0000
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Total number of bands : 14
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Bands to calculate the self-energy : 1 to 9
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Calculating electron self-energy. Loop over 4 q points
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Diagonal electron self-energy in eV
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Self-energy of degenerate states are averaged.
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The DW and Upper_Fan terms are real-valued by construction.
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For states with energy outside the AHC window, all output are zero.
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Total = Upper_DW + Lower_DW + Upper_Fan + Lower_Fan
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Begin postahc output
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ik ibnd Re[Total] Upper_DW Lower_DW Upper_Fan Re[Lower_Fan] Im[Total]
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1 1 -4.2337E-02 1.0085E-01 1.8414E-02 -1.0227E-01 -5.9328E-02 2.9142E-04
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1 2 4.3481E-02 6.9839E-01 4.5613E-02 -7.0464E-01 4.1168E-03 1.0483E-03
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1 3 4.3481E-02 6.9839E-01 4.5613E-02 -7.0464E-01 4.1168E-03 1.0483E-03
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1 4 4.3481E-02 6.9839E-01 4.5613E-02 -7.0464E-01 4.1168E-03 1.0483E-03
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1 5 3.2331E-01 5.8857E-01 -2.9081E-02 -5.9097E-01 3.5479E-01 -9.7312E-02
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1 6 3.2331E-01 5.8857E-01 -2.9081E-02 -5.9097E-01 3.5479E-01 -9.7312E-02
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1 7 3.2331E-01 5.8857E-01 -2.9081E-02 -5.9097E-01 3.5479E-01 -9.7312E-02
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1 8 -6.4412E-02 3.9429E-01 -6.8010E-02 -4.5144E-01 6.0744E-02 -1.8191E-01
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1 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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2 1 -9.3826E-03 1.5740E-01 2.2919E-02 -1.6154E-01 -2.8165E-02 3.5462E-03
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2 2 -2.2867E-02 2.1038E-01 -4.4149E-03 -2.1215E-01 -1.6683E-02 8.0779E-04
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2 3 1.4092E-01 5.6277E-01 6.5600E-02 -6.0040E-01 1.1295E-01 2.0238E-02
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2 4 1.4092E-01 5.6277E-01 6.5600E-02 -6.0040E-01 1.1295E-01 2.0238E-02
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2 5 -1.2594E-01 3.0255E-01 -5.4297E-02 -3.3922E-01 -3.4973E-02 -3.1147E-02
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2 6 1.1448E-02 5.2683E-01 -4.7704E-02 -6.0677E-01 1.3909E-01 -3.8969E-03
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2 7 1.1448E-02 5.2683E-01 -4.7704E-02 -6.0677E-01 1.3909E-01 -3.8969E-03
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2 8 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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2 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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3 1 -1.0981E-01 2.1284E-01 2.1262E-02 -2.1666E-01 -1.2725E-01 8.1357E-02
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3 2 -8.3036E-02 1.5583E-01 9.2472E-03 -1.6135E-01 -8.6768E-02 7.7243E-03
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3 3 -2.2522E-02 4.5023E-01 3.8528E-02 -4.7473E-01 -3.6554E-02 3.2040E-03
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3 4 -2.2522E-02 4.5023E-01 3.8528E-02 -4.7473E-01 -3.6554E-02 3.2040E-03
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3 5 -5.5868E-02 1.5044E-01 -5.3753E-02 -1.7924E-01 2.6682E-02 -2.0346E-03
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3 6 -7.7605E-02 3.1045E-01 -5.3812E-02 -3.4120E-01 6.9611E-03 -5.4847E-03
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3 7 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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3 8 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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3 9 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
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End postahc output
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Using q points in the irreducible Brillouin zone.
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The off-diagonal self-energy matrix is not computed.
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debye_waller : 0.00s CPU 0.00s WALL ( 8 calls)
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lower_fan : 0.00s CPU 0.00s WALL ( 4 calls)
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upper_fan : 0.01s CPU 0.01s WALL ( 4 calls)
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POSTAHC : 0.07s CPU 0.07s WALL
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This run was terminated on: 19:17:29 12Mar2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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