mirror of https://gitlab.com/QEF/q-e.git
61 lines
2.1 KiB
Plaintext
61 lines
2.1 KiB
Plaintext
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Program Q2R v.7.2 starts on 23Oct2023 at 12:42:58
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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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22060 MiB available memory on the printing compute node when the environment starts
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reading grid info from file BAs.dyn0
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reading force constants from file BAs.dyn1
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macroscopic fields = T
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20.35449 0.00000 0.00000
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0.00000 20.35449 0.00000
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0.00000 0.00000 20.35449
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na= 1
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-1.91932 0.00000 0.00000
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0.00000 -1.91932 0.00000
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0.00000 0.00000 -1.91932
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na= 2
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-1.62058 0.00000 0.00000
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0.00000 -1.62058 0.00000
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0.00000 0.00000 -1.62058
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Norm of the difference between old and new effective charges: 4.33548409367600484643
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nqs= 1
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q= 0.00000000 0.00000000 0.00000000
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reading force constants from file BAs.dyn2
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nqs= 4
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q= 0.50000000 -0.50000000 0.50000000
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q= -0.50000000 0.50000000 0.50000000
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q= 0.50000000 0.50000000 -0.50000000
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q= -0.50000000 -0.50000000 -0.50000000
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reading force constants from file BAs.dyn3
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nqs= 3
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q= 0.00000000 -1.00000000 0.00000000
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q= 0.00000000 0.00000000 -1.00000000
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q= -1.00000000 0.00000000 0.00000000
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q-space grid ok, #points = 8
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fft-check success (sum of imaginary terms < 10^-12)
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Q2R : 0.01s CPU 0.01s WALL
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This run was terminated on: 12:42:58 23Oct2023
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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