mirror of https://gitlab.com/QEF/q-e.git
97 lines
3.4 KiB
Plaintext
97 lines
3.4 KiB
Plaintext
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Program ALPHA2F v.7.2 starts on 2Jun2023 at 1:49:26
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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 & OpenMP), running on 2 processor cores
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Number of MPI processes: 1
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Threads/MPI process: 2
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MPI processes distributed on 1 nodes
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30431 MiB available memory on the printing compute node when the environment starts
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Reading input from al.elph.in
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Reading xml data from directory:
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./aluminum.save/
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 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 301 301 109 3479 3479 749
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Using Slab Decomposition
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Check: negative core charge= -0.000013
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Reading collected, re-writing distributed wavefunctions in ./
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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With a half shift
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( 10 q-points):
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N xq(1) xq(2) xq(3)
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1 -0.125000000 0.125000000 0.125000000
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2 -0.375000000 0.375000000 -0.125000000
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3 0.375000000 -0.375000000 0.625000000
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4 0.125000000 -0.125000000 0.375000000
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5 -0.125000000 0.625000000 0.125000000
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6 0.625000000 -0.125000000 0.875000000
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7 0.375000000 0.125000000 0.625000000
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8 -0.125000000 -0.875000000 0.125000000
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9 -0.375000000 0.375000000 0.375000000
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10 0.375000000 -0.375000000 1.125000000
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Because shifted q grid is used, q2r will not work !
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Saving dvscf to file. Distribute only q points, not irreducible represetations.
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Calculation of alpha2F
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Number of Frequencies : 500
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Frequency Step [Ry] : 5.770178506770826E-06
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[opt_tetra] Optimized tetrahedron method is used.
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Writing a2F to a file aluminum.a2F.dat
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Compute lambda and omega_ln from a2F to verify it.
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lambda : 0.3963915104345056
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omega_ln [Ry] : 1.950315478791357E-03
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Compute lambda and omega_ln directly from omega_q and lambda_q
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lambda : 0.3986718750000003
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omega_ln [Ryd] : 1.932669032022485E-03
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omega_ln [THz] : 6.358175676824925
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omega_ln [K] : 305.1443057624760
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For plotting T_c from the McMillan formula, please type
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$ gnuplot aluminum.McMillan.gp
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ALPHA2F : 0.94s CPU 0.70s WALL
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This run was terminated on: 1:49:27 2Jun2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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