mirror of https://gitlab.com/QEF/q-e.git
581 lines
23 KiB
Plaintext
581 lines
23 KiB
Plaintext
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Program PHONON v.7.4 starts on 20Jan2025 at 9:21:18
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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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1232 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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Reading xml data from directory:
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./sic.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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file C.UPF: wavefunction(s) 3d renormalized
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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 187 187 61 1687 1687 339
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions in ./
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Number and degeneracy of irreps per q-point
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N xq(1) xq(2) xq(3) N irreps
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1 0.010000000 -0.010000000 0.010000000 4
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1 1 2 2
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Saving dvscf to file. Distribute only q points, not irreducible representations.
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Calculation of q = 0.0100000 -0.0100000 0.0100000
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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 187 187 61 1687 1687 339
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Using Slab Decomposition
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Title:
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SiC
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bravais-lattice index = 0
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 8.237000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 112
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 0.95 MB
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The potential is recalculated from file :
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./_ph0/sic.save/charge-density
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Starting wfcs are 13 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 10.2
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total cpu time spent up to now is 0.8 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied level (ev): 9.8892
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Writing config to output data dir ./_ph0/sic.save/ :
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XML data file
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SiC
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bravais-lattice index = 0
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-18
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 8.23700 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0100000 -0.0100000 0.0100000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 137.4891 ( 1687 G-vectors) FFT grid: ( 18, 18, 18)
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number of k points= 112
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes - To be done
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Representation 2 1 modes - To be done
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Representation 3 2 modes - To be done
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Representation 4 2 modes - To be done
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Message from routine init_vloc:
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Interpolation table for Vloc re-allocated
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PHONON : 0.86s CPU 0.87s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 1.0 secs av.it.: 1.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.292E-10
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iter # 2 total cpu time : 1.3 secs av.it.: 8.8
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thresh= 2.880E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.418E-11
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iter # 3 total cpu time : 1.5 secs av.it.: 8.5
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thresh= 5.846E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.385E-12
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iter # 4 total cpu time : 1.8 secs av.it.: 8.2
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thresh= 1.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.846E-13
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iter # 5 total cpu time : 2.1 secs av.it.: 8.0
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thresh= 5.335E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.712E-15
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iter # 6 total cpu time : 2.3 secs av.it.: 8.1
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thresh= 6.092E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-16
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iter # 7 total cpu time : 2.6 secs av.it.: 7.8
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thresh= 1.012E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-18
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iter # 8 total cpu time : 2.8 secs av.it.: 7.5
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thresh= 1.129E-10 alpha_mix = 0.700 |ddv_scf|^2 = 3.342E-20
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 modes # 3 4
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Self-consistent Calculation
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 modes # 5 6
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Self-consistent Calculation
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End of self-consistent calculation
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Convergence has been achieved
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------------------------------------------------------------------------
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The code is printing the induced charges
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Please refer to:
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Macheda F., Barone P. & Mauri, F. (2024),
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First-principles calculations of dynamical Born effective charges, quadrupoles,
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and higher order terms from the charge response in large semiconducting and metallic systems
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Physical Review B, 110, 094306. https://doi.org/10.1103/PhysRevB.110.094306
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------------------------------------------------------------------------
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init_run : 0.02s CPU 0.02s WALL ( 1 calls)
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electrons : 0.74s CPU 0.74s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.74s CPU 0.74s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 896 calls)
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cegterg : 0.56s CPU 0.57s WALL ( 112 calls)
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Called by *egterg:
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cdiaghg : 0.04s CPU 0.04s WALL ( 1259 calls)
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h_psi : 1.97s CPU 2.06s WALL ( 5067 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 1147 calls)
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Called by h_psi:
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 5067 calls)
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vloc_psi : 1.88s CPU 1.97s WALL ( 5067 calls)
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0.00s GPU ( 5067 calls)
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add_vuspsi : 0.03s CPU 0.04s WALL ( 5067 calls)
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General routines
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calbec : 0.05s CPU 0.05s WALL ( 6635 calls)
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fft : 0.00s CPU 0.00s WALL ( 50 calls)
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ffts : 0.01s CPU 0.01s WALL ( 136 calls)
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fftw : 2.03s CPU 2.13s WALL ( 46470 calls)
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davcio : 0.02s CPU 0.02s WALL ( 2951 calls)
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Parallel routines
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PHONON : 2.72s CPU 2.86s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.02s WALL ( 1 calls)
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phq_init : 0.01s CPU 0.02s WALL ( 1 calls)
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init_vloc : 0.02s CPU 0.02s WALL ( 2 calls)
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init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls)
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init_us_2 : 0.02s CPU 0.02s WALL ( 896 calls)
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DYNAMICAL MATRIX:
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phqscf : 1.86s CPU 1.99s WALL ( 1 calls)
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phqscf : 1.86s CPU 1.99s WALL ( 1 calls)
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solve_linter : 1.83s CPU 1.96s WALL ( 4 calls)
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dfpt_kernel : 1.79s CPU 1.92s WALL ( 1 calls)
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sth_kernel : 1.78s CPU 1.91s WALL ( 8 calls)
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h_prec : 0.00s CPU 0.00s WALL ( 448 calls)
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apply_dpot_b : 0.16s CPU 0.16s WALL ( 392 calls)
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ortho : 0.00s CPU 0.00s WALL ( 448 calls)
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cgsolve : 1.42s CPU 1.52s WALL ( 448 calls)
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incdrhoscf : 0.18s CPU 0.19s WALL ( 448 calls)
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0.00s GPU ( 448 calls)
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dv_of_drho : 0.00s CPU 0.00s WALL ( 12 calls)
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mix_pot : 0.00s CPU 0.00s WALL ( 8 calls)
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drhodv : 0.02s CPU 0.02s WALL ( 4 calls)
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psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls)
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com_dvloc : 0.00s CPU 0.00s WALL ( 24 calls)
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0.00s GPU ( 24 calls)
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addcore : 0.00s CPU 0.00s WALL ( 1 calls)
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0.00s GPU ( 1 calls)
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dvqpsi_us : 0.03s CPU 0.03s WALL ( 56 calls)
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0.00s GPU ( 56 calls)
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add_vuspsi : 0.03s CPU 0.04s WALL ( 5067 calls)
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General routines
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calbec : 0.05s CPU 0.05s WALL ( 6635 calls)
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fft : 0.00s CPU 0.00s WALL ( 50 calls)
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ffts : 0.01s CPU 0.01s WALL ( 136 calls)
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fftw : 2.03s CPU 2.13s WALL ( 46470 calls)
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davcio : 0.02s CPU 0.02s WALL ( 2951 calls)
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write_rec : 0.00s CPU 0.00s WALL ( 12 calls)
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Additional routines
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ch_psi : 1.40s CPU 1.50s WALL ( 3696 calls)
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last : 0.04s CPU 0.05s WALL ( 3696 calls)
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Hesh : 0.00s CPU 0.00s WALL ( 3696 calls)
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ch_psi_all_k : 0.03s CPU 0.04s WALL ( 3696 calls)
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0.00s GPU ( 3696 calls)
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h_psi_bgrp : 1.97s CPU 2.07s WALL ( 5067 calls)
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h_psi : 1.97s CPU 2.06s WALL ( 5067 calls)
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h_psi:pot : 1.96s CPU 2.06s WALL ( 5067 calls)
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h_psi:calbec : 0.04s CPU 0.04s WALL ( 5067 calls)
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s_psi_bgrp : 0.00s CPU 0.00s WALL ( 7840 calls)
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PHONON : 2.72s CPU 2.86s WALL
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This run was terminated on: 9:21:21 20Jan2025
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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postprocessing.out
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Started on 2025-01-20 09:21:21.555616
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__ __ _ _ _ _
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| \/ |_ _| | |_(_)_ __ ___ | | ___
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| |\/| | | | | | __| | '_ \ / _ \| |/ _ \
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| | | | |_| | | |_| | |_) | (_) | | __/
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|_| |_|\__,_|_|\__|_| .__/ \___/|_|\___|
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|_| 0.1.0
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System: CSi
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Space group: F-43m (216), 24 symmetry operations found.
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Reading and generating multipole space from file up to dynamical quadrupoles.
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Atoms to be calculated:
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- Index 0 | Si
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- Index 1 | C
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Reconstructing null space of multipole symmetry from file.
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Summary of multipole tensors:
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- Born effective charges
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Size: 18 | Free: 1
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- Quadrupoles
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Size: 54 | Free: 2
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- Total number of free components: 3
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Reconstructing null space of dielectric symmetry from file.
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Summary of dielectric tensors:
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- Dielectric permittivity tensor
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Size: 9 | Free: 1
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- Dielectric dispersion tensor
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Size: 81 | Free: 2
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- Total number of free components: 3
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Reconstructing sensing matrix of multipole expansion from file.
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Starting to fit multipole and dielectric tensors by a linear model.
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Reading inverse dielectric function, 4 q-points.
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- drhodv.dat.01 read successfully.
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- drhodv.dat.02 read successfully.
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- drhodv.dat.03 read successfully.
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- drhodv.dat.04 read successfully.
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Reading charge density response, 4 q-points.
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- drho.dat.01 read successfully.
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- drho.dat.02 read successfully.
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- drho.dat.03 read successfully.
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- drho.dat.04 read successfully.
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Fitting multipole tensors via the ordinary least-square.
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Summary of multipole tensors fitting:
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- Free multipole components: 3
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- Rank of coefficient matrix: 3
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- RMSE: 0.0006875284794099483 |e| / bohr^3
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- Mean relative error: 0.03779380365037728
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- Relative norm error: 0.0370450779721153
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- r2 score: 0.998627534533091
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Writing multipole tensors into files.
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Multipole tensor fitting finished, time elapsed: 0:00:00.000936
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Fitting dielectric tensors via the ordinary least-square.
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Summary of dielectric tensors fitting:
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- Free dielectric components: 3
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- Rank of coefficient matrix: 3
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- RMSE: 1.5953611342294002e-13
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- Mean relative error: 7.767812188229447e-11
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- Relative norm error: 5.328241842479095e-11
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- r2 score: 1.0
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Writing dielectric tensors into files.
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Dielectric tensor fitting finished, time elapsed: 0:00:00.000539
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Finshed on 2025-01-20 09:21:21.588380, total time elapsed: 0:00:00.032764
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####################################################################################
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# You are using `Multipole` program developed in the work: #
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# C. Lin, S. Ponce, F. Macheda, F. Mauri, and N. Marzari, arXiv:2412.18482 (2024). #
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# Please consider to cite it if you find the program useful. #
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####################################################################################
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epsilon.fmt
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2
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8.355817435309268 0.000000000000000 0.000000000000000
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0.000000000000000 8.355817435309268 0.000000000000000
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0.000000000000000 0.000000000000000 8.355817435309268
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4
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1 1 1 1 -126.371503433689725
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1 1 1 2 0.000000000000000
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1 1 1 3 0.000000000000000
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1 1 2 1 0.000000000000000
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1 1 2 2 -82.627718923653802
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1 1 2 3 0.000000000000000
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1 1 3 1 0.000000000000000
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1 1 3 2 0.000000000000000
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1 1 3 3 -82.627718923653816
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1 2 1 1 0.000000000000000
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1 2 1 2 -82.627718923653802
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1 2 1 3 0.000000000000000
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1 2 2 1 -82.627718923653816
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1 2 2 2 0.000000000000000
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1 2 2 3 0.000000000000000
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1 2 3 1 0.000000000000000
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1 2 3 2 0.000000000000000
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1 2 3 3 0.000000000000000
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1 3 1 1 0.000000000000000
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1 3 1 2 0.000000000000000
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1 3 1 3 -82.627718923653816
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1 3 2 1 0.000000000000000
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1 3 2 2 0.000000000000000
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1 3 2 3 0.000000000000000
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1 3 3 1 -82.627718923653831
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1 3 3 2 0.000000000000000
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1 3 3 3 0.000000000000000
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2 1 1 1 0.000000000000000
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2 1 1 2 -82.627718923653816
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2 1 1 3 0.000000000000000
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2 1 2 1 -82.627718923653802
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2 1 2 2 0.000000000000000
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2 1 2 3 0.000000000000000
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2 1 3 1 0.000000000000000
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2 1 3 2 0.000000000000000
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2 1 3 3 0.000000000000000
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2 2 1 1 -82.627718923653802
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2 2 1 2 0.000000000000000
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2 2 1 3 0.000000000000000
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2 2 2 1 0.000000000000000
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2 2 2 2 -126.371503433689725
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2 2 2 3 0.000000000000000
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2 2 3 1 0.000000000000000
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2 2 3 2 0.000000000000000
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2 2 3 3 -82.627718923653816
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2 3 1 1 0.000000000000000
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2 3 1 2 0.000000000000000
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2 3 1 3 0.000000000000000
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2 3 2 1 0.000000000000000
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2 3 2 2 0.000000000000000
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2 3 2 3 -82.627718923653816
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2 3 3 1 0.000000000000000
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2 3 3 2 -82.627718923653831
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2 3 3 3 0.000000000000000
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3 1 1 1 0.000000000000000
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3 1 1 2 0.000000000000000
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3 1 1 3 -82.627718923653816
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3 1 2 1 0.000000000000000
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3 1 2 2 0.000000000000000
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3 1 2 3 0.000000000000000
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3 1 3 1 -82.627718923653802
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3 1 3 2 0.000000000000000
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3 1 3 3 0.000000000000000
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3 2 1 1 0.000000000000000
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3 2 1 2 0.000000000000000
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3 2 1 3 0.000000000000000
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3 2 2 1 0.000000000000000
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3 2 2 2 0.000000000000000
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3 2 2 3 -82.627718923653816
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3 2 3 1 0.000000000000000
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3 2 3 2 -82.627718923653802
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3 2 3 3 0.000000000000000
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3 3 1 1 -82.627718923653802
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3 3 1 2 0.000000000000000
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3 3 1 3 0.000000000000000
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3 3 2 1 0.000000000000000
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3 3 2 2 -82.627718923653802
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3 3 2 3 0.000000000000000
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3 3 3 1 0.000000000000000
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3 3 3 2 0.000000000000000
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3 3 3 3 -126.371503433689725
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born_charge.fmt
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1
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2.598655040949617 0.000000000000000 0.000000000000000
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0.000000000000000 2.598655040949617 0.000000000000000
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0.000000000000000 0.000000000000000 2.598655040949617
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2
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-2.598655040949617 0.000000000000000 0.000000000000000
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0.000000000000000 -2.598655040949617 0.000000000000000
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0.000000000000000 0.000000000000000 -2.598655040949617
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quadrupole.fmt
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atom dir Qxx Qyy Qzz Qyz Qxz Qxy
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1 1 0.000000000000000 0.000000000000000 0.000000000000000 8.567222868538906 0.000000000000000 0.000000000000000
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1 2 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 8.567222868538906 0.000000000000000
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1 3 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 8.567222868538906
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2 1 0.000000000000000 0.000000000000000 0.000000000000000 -3.882890060645853 0.000000000000000 0.000000000000000
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2 2 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -3.882890060645853 0.000000000000000
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2 3 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -3.882890060645853
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