mirror of https://gitlab.com/QEF/q-e.git
727 lines
30 KiB
Plaintext
727 lines
30 KiB
Plaintext
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Program PHONON v.6.8 starts on 5Nov2021 at 22: 9:27
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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2663 MiB available memory on the printing compute node when the environment starts
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Reading input from NiO.phG.in
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Reading xml data from directory:
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./NiO.save/
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBESOL
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( 1 4 10 8 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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 203 102 33 2906 1036 182
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Max 204 103 34 2909 1037 183
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Sum 813 409 133 11627 4145 731
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Using Slab Decomposition
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Check: negative core charge= -0.000983
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Reading collected, re-writing distributed wavefunctions
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Phonon calculation with DFPT+U; please cite
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A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
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A. Floris et al., Phys. Rev. B 101, 064305 (2020)
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in publications or presentations arising from this work.
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of antiferromagnetic insulator NiO at Gamma
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bravais-lattice index = 0
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lattice parameter (alat) = 7.8800 a.u.
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unit-cell volume = 244.6519 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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kinetic-energy cut-off = 25.0000 Ry
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charge density cut-off = 200.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 8
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Exchange-correlation= PBESOL
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( 1 4 10 8 0 0 0)
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Hubbard parameters:
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U ( 1) = 3.00000000
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U ( 2) = 3.00000000
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celldm(1)= 7.88000 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) = ( 1.0000 0.5000 0.5000 )
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a(2) = ( 0.5000 1.0000 0.5000 )
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a(3) = ( 0.5000 0.5000 1.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.5000 -0.5000 -0.5000 )
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b(2) = ( -0.5000 1.5000 -0.5000 )
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b(3) = ( -0.5000 -0.5000 1.5000 )
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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 Ni1 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Ni2 58.6930 tau( 2) = ( 0.50000 0.50000 0.00000 )
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3 O 16.0000 tau( 3) = ( 0.50000 0.00000 0.00000 )
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4 O 16.0000 tau( 4) = ( 1.00000 0.50000 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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G cutoff = 314.5739 ( 2909 G-vectors) FFT grid: ( 45, 45, 45)
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G cutoff = 157.2870 ( 1036 G-vectors) smooth grid: ( 32, 32, 32)
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
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k( 3) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 6) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.3750000
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k( 7) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.3750000
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k( 8) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
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PseudoPot. # 1 for Ni read from file:
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/group2/jmlim/program/qe-dev//pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1195 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Ni read from file:
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/group2/jmlim/program/qe-dev//pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1195 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for O read from file:
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/group2/jmlim/program/qe-dev//pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: f27e8aef0904343e863161fc6edd5707
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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Mode symmetry, D_3d (-3m) point group:
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 8 irreducible representations
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Representation 1 1 modes - To be done
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Representation 2 2 modes - To be done
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Representation 3 1 modes - To be done
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Representation 4 1 modes - To be done
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Representation 5 1 modes - To be done
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Representation 6 2 modes - To be done
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Representation 7 2 modes - To be done
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Representation 8 2 modes - To be done
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Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized
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Calculating the dnsbare matrix...
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Calculating the dnsorth_cart matrix...
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Alpha used in Ewald sum = 1.9000
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Calculating the d2ns_bare matrix. It might take a while!
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k point # 1 out of 8
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k point # 2 out of 8
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k point # 3 out of 8
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k point # 4 out of 8
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k point # 5 out of 8
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k point # 6 out of 8
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k point # 7 out of 8
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k point # 8 out of 8
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PHONON : 20.50s CPU 21.31s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 24.3 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.189E-08
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iter # 2 total cpu time : 25.8 secs av.it.: 13.5
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thresh= 1.786E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.511E-09
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iter # 3 total cpu time : 27.4 secs av.it.: 14.1
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thresh= 8.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.224E-10
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iter # 4 total cpu time : 28.9 secs av.it.: 14.0
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thresh= 2.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.349E-10
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iter # 5 total cpu time : 30.3 secs av.it.: 11.9
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thresh= 1.533E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.905E-10
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iter # 6 total cpu time : 31.8 secs av.it.: 12.3
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thresh= 1.380E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.147E-13
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iter # 7 total cpu time : 33.4 secs av.it.: 14.1
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thresh= 4.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-15
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 17.143147248 3.556895635 3.556895635 )
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( 3.556895635 17.143147248 3.556895635 )
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( 3.556895635 3.556895635 17.143147248 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Ni1Mean Z*: 2.77189
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Ex ( 2.77189 0.26005 0.26005 )
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Ey ( 0.26005 2.77189 0.26005 )
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Ez ( 0.26005 0.26005 2.77189 )
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atom 2 Ni2Mean Z*: 2.77225
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Ex ( 2.77225 0.25978 0.25978 )
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Ey ( 0.25978 2.77225 0.25978 )
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Ez ( 0.25978 0.25978 2.77225 )
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atom 3 O Mean Z*: -2.21400
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Ex ( -2.21400 -0.11584 -0.11584 )
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Ey ( -0.11584 -2.21400 -0.11584 )
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Ez ( -0.11584 -0.11584 -2.21400 )
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atom 4 O Mean Z*: -2.21400
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Ex ( -2.21400 -0.11584 -0.11584 )
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Ey ( -0.11584 -2.21400 -0.11584 )
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Ez ( -0.11584 -0.11584 -2.21400 )
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Effective charges Sum: Mean: 1.11615
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1.11615 0.28814 0.28814
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0.28814 1.11615 0.28814
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0.28814 0.28814 1.11615
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Ni1Mean Z*: 2.49285
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E*x ( 2.49285 0.18802 0.18802 )
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E*y ( 0.18802 2.49285 0.18802 )
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E*z ( 0.18802 0.18802 2.49285 )
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atom 2 Ni2Mean Z*: 2.49321
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E*x ( 2.49321 0.18774 0.18774 )
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E*y ( 0.18774 2.49321 0.18774 )
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E*z ( 0.18774 0.18774 2.49321 )
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atom 3 O Mean Z*: -2.49303
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E*x ( -2.49303 -0.18788 -0.18788 )
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E*y ( -0.18788 -2.49303 -0.18788 )
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E*z ( -0.18788 -0.18788 -2.49303 )
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atom 4 O Mean Z*: -2.49303
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E*x ( -2.49303 -0.18788 -0.18788 )
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E*y ( -0.18788 -2.49303 -0.18788 )
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E*z ( -0.18788 -0.18788 -2.49303 )
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 39.8 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.360E-05
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iter # 2 total cpu time : 40.3 secs av.it.: 11.2
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thresh= 7.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.143E-04
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iter # 3 total cpu time : 40.8 secs av.it.: 10.0
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thresh= 2.478E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.490E-06
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iter # 4 total cpu time : 41.3 secs av.it.: 11.2
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thresh= 1.221E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-06
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iter # 5 total cpu time : 41.8 secs av.it.: 9.8
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thresh= 1.486E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-08
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iter # 6 total cpu time : 42.3 secs av.it.: 10.8
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thresh= 1.676E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.755E-08
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iter # 7 total cpu time : 42.8 secs av.it.: 9.8
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thresh= 2.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.294E-09
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iter # 8 total cpu time : 43.3 secs av.it.: 10.1
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thresh= 6.553E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.513E-11
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iter # 9 total cpu time : 43.8 secs av.it.: 11.0
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thresh= 7.425E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-09
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iter # 10 total cpu time : 44.3 secs av.it.: 10.0
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thresh= 3.435E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-10
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iter # 11 total cpu time : 44.8 secs av.it.: 10.4
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thresh= 1.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.286E-12
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iter # 12 total cpu time : 45.3 secs av.it.: 10.5
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thresh= 1.512E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.167E-12
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iter # 13 total cpu time : 45.9 secs av.it.: 10.4
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thresh= 2.483E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.241E-14
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iter # 14 total cpu time : 46.4 secs av.it.: 10.0
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thresh= 1.800E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-13
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iter # 15 total cpu time : 46.8 secs av.it.: 9.9
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thresh= 3.996E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.699E-14
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iter # 16 total cpu time : 47.3 secs av.it.: 10.2
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thresh= 1.643E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.288E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 49.6 secs av.it.: 7.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.227E-07
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iter # 2 total cpu time : 50.7 secs av.it.: 13.6
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thresh= 6.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.455E-08
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iter # 3 total cpu time : 51.8 secs av.it.: 12.5
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thresh= 1.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-09
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iter # 4 total cpu time : 52.8 secs av.it.: 12.1
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thresh= 3.311E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.672E-13
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iter # 5 total cpu time : 53.9 secs av.it.: 14.2
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thresh= 7.531E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-13
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iter # 6 total cpu time : 55.1 secs av.it.: 14.4
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thresh= 4.276E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.868E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 4
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Self-consistent Calculation
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iter # 1 total cpu time : 56.7 secs av.it.: 6.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.446E-06
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iter # 2 total cpu time : 57.2 secs av.it.: 10.8
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thresh= 1.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.517E-08
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iter # 3 total cpu time : 57.7 secs av.it.: 10.0
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thresh= 2.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.502E-09
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iter # 4 total cpu time : 58.2 secs av.it.: 9.9
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thresh= 5.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-10
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iter # 5 total cpu time : 58.7 secs av.it.: 10.0
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thresh= 1.021E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.977E-12
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iter # 6 total cpu time : 59.2 secs av.it.: 10.4
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thresh= 1.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-14
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iter # 7 total cpu time : 59.7 secs av.it.: 11.0
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thresh= 1.198E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.016E-15
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 5
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Self-consistent Calculation
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iter # 1 total cpu time : 61.3 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-05
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iter # 2 total cpu time : 61.8 secs av.it.: 11.0
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thresh= 5.883E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-04
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iter # 3 total cpu time : 62.3 secs av.it.: 9.9
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thresh= 1.244E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.354E-06
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iter # 4 total cpu time : 62.8 secs av.it.: 10.0
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thresh= 2.712E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-07
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iter # 5 total cpu time : 63.3 secs av.it.: 10.0
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thresh= 3.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.083E-11
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iter # 6 total cpu time : 63.8 secs av.it.: 11.0
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thresh= 6.390E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.646E-13
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iter # 7 total cpu time : 64.3 secs av.it.: 10.2
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thresh= 9.821E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.041E-14
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iter # 8 total cpu time : 64.8 secs av.it.: 10.9
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thresh= 2.245E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.811E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 5 mode # 6
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|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 66.4 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.462E-05
|
|
|
|
iter # 2 total cpu time : 66.9 secs av.it.: 11.0
|
|
thresh= 5.884E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-04
|
|
|
|
iter # 3 total cpu time : 67.4 secs av.it.: 9.8
|
|
thresh= 1.244E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.355E-06
|
|
|
|
iter # 4 total cpu time : 67.9 secs av.it.: 10.0
|
|
thresh= 2.712E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-07
|
|
|
|
iter # 5 total cpu time : 68.4 secs av.it.: 10.0
|
|
thresh= 3.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.070E-11
|
|
|
|
iter # 6 total cpu time : 68.9 secs av.it.: 11.0
|
|
thresh= 6.380E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.601E-13
|
|
|
|
iter # 7 total cpu time : 69.4 secs av.it.: 10.2
|
|
thresh= 9.798E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-14
|
|
|
|
iter # 8 total cpu time : 69.9 secs av.it.: 10.9
|
|
thresh= 2.229E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.865E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 modes # 7 8
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 72.2 secs av.it.: 6.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.605E-07
|
|
|
|
iter # 2 total cpu time : 73.3 secs av.it.: 12.4
|
|
thresh= 6.004E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-08
|
|
|
|
iter # 3 total cpu time : 74.5 secs av.it.: 11.8
|
|
thresh= 1.060E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.782E-10
|
|
|
|
iter # 4 total cpu time : 75.7 secs av.it.: 11.2
|
|
thresh= 2.964E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.419E-13
|
|
|
|
iter # 5 total cpu time : 76.9 secs av.it.: 13.1
|
|
thresh= 4.918E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.363E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 7 modes # 9 10
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 79.8 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.876E-07
|
|
|
|
iter # 2 total cpu time : 80.8 secs av.it.: 12.3
|
|
thresh= 6.983E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-08
|
|
|
|
iter # 3 total cpu time : 81.8 secs av.it.: 12.7
|
|
thresh= 1.009E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-10
|
|
|
|
iter # 4 total cpu time : 82.9 secs av.it.: 12.9
|
|
thresh= 1.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-12
|
|
|
|
iter # 5 total cpu time : 84.0 secs av.it.: 12.7
|
|
thresh= 1.897E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-14
|
|
|
|
iter # 6 total cpu time : 85.0 secs av.it.: 12.8
|
|
thresh= 2.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.422E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 8 modes # 11 12
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 87.3 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.875E-07
|
|
|
|
iter # 2 total cpu time : 88.3 secs av.it.: 12.0
|
|
thresh= 6.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-08
|
|
|
|
iter # 3 total cpu time : 89.4 secs av.it.: 12.3
|
|
thresh= 1.009E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-10
|
|
|
|
iter # 4 total cpu time : 90.4 secs av.it.: 12.8
|
|
thresh= 1.115E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-12
|
|
|
|
iter # 5 total cpu time : 91.5 secs av.it.: 12.6
|
|
thresh= 1.884E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.824E-14
|
|
|
|
iter # 6 total cpu time : 92.5 secs av.it.: 12.7
|
|
thresh= 2.971E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.471E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 17.143147248 3.556895635 3.556895635 )
|
|
( 3.556895635 17.143147248 3.556895635 )
|
|
( 3.556895635 3.556895635 17.143147248 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
|
|
|
|
atom 1 Ni1Mean Z*: 2.77189
|
|
Ex ( 2.77189 0.26005 0.26005 )
|
|
Ey ( 0.26005 2.77189 0.26005 )
|
|
Ez ( 0.26005 0.26005 2.77189 )
|
|
atom 2 Ni2Mean Z*: 2.77225
|
|
Ex ( 2.77225 0.25978 0.25978 )
|
|
Ey ( 0.25978 2.77225 0.25978 )
|
|
Ez ( 0.25978 0.25978 2.77225 )
|
|
atom 3 O Mean Z*: -2.21400
|
|
Ex ( -2.21400 -0.11584 -0.11584 )
|
|
Ey ( -0.11584 -2.21400 -0.11584 )
|
|
Ez ( -0.11584 -0.11584 -2.21400 )
|
|
atom 4 O Mean Z*: -2.21400
|
|
Ex ( -2.21400 -0.11584 -0.11584 )
|
|
Ey ( -0.11584 -2.21400 -0.11584 )
|
|
Ez ( -0.11584 -0.11584 -2.21400 )
|
|
|
|
Effective charges Sum: Mean: 1.11615
|
|
1.11615 0.28814 0.28814
|
|
0.28814 1.11615 0.28814
|
|
0.28814 0.28814 1.11615
|
|
|
|
Effective charges (d Force / dE) in cartesian axis with asr applied:
|
|
atom 1 Ni1Mean Z*: 2.49285
|
|
E*x ( 2.49285 0.18802 0.18802 )
|
|
E*y ( 0.18802 2.49285 0.18802 )
|
|
E*z ( 0.18802 0.18802 2.49285 )
|
|
atom 2 Ni2Mean Z*: 2.49321
|
|
E*x ( 2.49321 0.18774 0.18774 )
|
|
E*y ( 0.18774 2.49321 0.18774 )
|
|
E*z ( 0.18774 0.18774 2.49321 )
|
|
atom 3 O Mean Z*: -2.49303
|
|
E*x ( -2.49303 -0.18788 -0.18788 )
|
|
E*y ( -0.18788 -2.49303 -0.18788 )
|
|
E*z ( -0.18788 -0.18788 -2.49303 )
|
|
atom 4 O Mean Z*: -2.49303
|
|
E*x ( -2.49303 -0.18788 -0.18788 )
|
|
E*y ( -0.18788 -2.49303 -0.18788 )
|
|
E*z ( -0.18788 -0.18788 -2.49303 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -9.699861 [THz] = -323.552543 [cm-1]
|
|
freq ( 2) = -9.699861 [THz] = -323.552543 [cm-1]
|
|
freq ( 3) = -1.675746 [THz] = -55.896865 [cm-1]
|
|
freq ( 4) = -1.582312 [THz] = -52.780262 [cm-1]
|
|
freq ( 5) = -1.582312 [THz] = -52.780262 [cm-1]
|
|
freq ( 6) = 5.857525 [THz] = 195.386017 [cm-1]
|
|
freq ( 7) = 5.857525 [THz] = 195.386017 [cm-1]
|
|
freq ( 8) = 7.139427 [THz] = 238.145640 [cm-1]
|
|
freq ( 9) = 9.283999 [THz] = 309.680881 [cm-1]
|
|
freq ( 10) = 11.246541 [THz] = 375.144230 [cm-1]
|
|
freq ( 11) = 13.056674 [THz] = 435.523749 [cm-1]
|
|
freq ( 12) = 13.056674 [THz] = 435.523749 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3d (-3m) point group:
|
|
|
|
freq ( 1- 2) = -323.6 [cm-1] --> E_g L_3 R
|
|
freq ( 3- 3) = -55.9 [cm-1] --> A_2u L_2' I
|
|
freq ( 4- 5) = -52.8 [cm-1] --> E_u L_3' I
|
|
freq ( 6- 7) = 195.4 [cm-1] --> E_u L_3' I
|
|
freq ( 8- 8) = 238.1 [cm-1] --> A_2u L_2' I
|
|
freq ( 9- 9) = 309.7 [cm-1] --> A_1g L_1 R
|
|
freq ( 10- 10) = 375.1 [cm-1] --> A_2u L_2' I
|
|
freq ( 11- 12) = 435.5 [cm-1] --> E_u L_3' I
|
|
|
|
PHONON : 1m29.92s CPU 1m33.51s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.17s CPU 0.18s WALL ( 1 calls)
|
|
phq_init : 19.72s CPU 20.50s WALL ( 1 calls)
|
|
|
|
phq_init : 19.72s CPU 20.50s WALL ( 1 calls)
|
|
set_drhoc : 0.38s CPU 0.38s WALL ( 3 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
init_us_2 : 0.09s CPU 0.09s WALL ( 848 calls)
|
|
newd : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dvanqq : 0.33s CPU 0.34s WALL ( 1 calls)
|
|
drho : 0.50s CPU 0.51s WALL ( 1 calls)
|
|
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 11.76s CPU 12.14s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 5.54s CPU 5.62s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 18.08s CPU 18.84s WALL ( 1 calls)
|
|
phqscf : 52.11s CPU 54.41s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 52.11s CPU 54.41s WALL ( 1 calls)
|
|
solve_linter : 44.97s CPU 47.00s WALL ( 8 calls)
|
|
drhodv : 0.10s CPU 0.11s WALL ( 8 calls)
|
|
|
|
dynmat0 : 18.08s CPU 18.84s WALL ( 1 calls)
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
dynmatcc : 0.29s CPU 0.30s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 52.11s CPU 54.41s WALL ( 1 calls)
|
|
solve_linter : 44.97s CPU 47.00s WALL ( 8 calls)
|
|
|
|
solve_linter : 44.97s CPU 47.00s WALL ( 8 calls)
|
|
dvqpsi_us : 0.96s CPU 1.01s WALL ( 192 calls)
|
|
sth_kernel : 35.01s CPU 36.66s WALL ( 69 calls)
|
|
apply_dpot_b : 1.84s CPU 1.93s WALL ( 728 calls)
|
|
ortho : 0.23s CPU 0.24s WALL ( 872 calls)
|
|
cgsolve : 31.89s CPU 33.31s WALL ( 872 calls)
|
|
incdrhoscf : 2.41s CPU 2.51s WALL ( 872 calls)
|
|
addusddens : 1.76s CPU 1.77s WALL ( 70 calls)
|
|
dv_of_drho : 2.13s CPU 2.17s WALL ( 109 calls)
|
|
mix_pot : 0.31s CPU 0.33s WALL ( 69 calls)
|
|
psymdvscf : 7.42s CPU 7.48s WALL ( 62 calls)
|
|
newdq : 2.46s CPU 2.49s WALL ( 69 calls)
|
|
adddvscf : 0.16s CPU 0.16s WALL ( 728 calls)
|
|
drhodvus : 0.02s CPU 0.04s WALL ( 8 calls)
|
|
|
|
dvqpsi_us : 0.96s CPU 1.01s WALL ( 192 calls)
|
|
dvqpsi_us_on : 0.36s CPU 0.37s WALL ( 192 calls)
|
|
|
|
cgsolve : 31.89s CPU 33.31s WALL ( 872 calls)
|
|
ch_psi : 31.36s CPU 32.76s WALL ( 15031 calls)
|
|
|
|
ch_psi : 31.36s CPU 32.76s WALL ( 15031 calls)
|
|
h_psi : 26.99s CPU 28.26s WALL ( 15031 calls)
|
|
last : 3.14s CPU 3.18s WALL ( 15031 calls)
|
|
|
|
h_psi : 26.99s CPU 28.26s WALL ( 15031 calls)
|
|
add_vuspsi : 0.85s CPU 1.00s WALL ( 15031 calls)
|
|
|
|
incdrhoscf : 2.41s CPU 2.51s WALL ( 872 calls)
|
|
addusdbec : 0.10s CPU 0.13s WALL ( 968 calls)
|
|
|
|
drhodvus : 0.02s CPU 0.04s WALL ( 8 calls)
|
|
|
|
dnsq_bare : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
dwfc : 0.13s CPU 0.18s WALL ( 98416 calls)
|
|
swfc : 6.16s CPU 6.68s WALL ( 111120 calls)
|
|
delta_sphi : 6.53s CPU 6.61s WALL ( 31680 calls)
|
|
dnsq_orth : 0.42s CPU 0.42s WALL ( 1 calls)
|
|
d2nsq_bare_k : 17.57s CPU 18.31s WALL ( 18720 calls)
|
|
dnsq_scf : 0.10s CPU 0.13s WALL ( 60 calls)
|
|
adddvhubscf : 0.27s CPU 0.28s WALL ( 1016 calls)
|
|
dynmat_hub_b : 17.76s CPU 18.51s WALL ( 1 calls)
|
|
dvqhub_barep : 3.24s CPU 3.33s WALL ( 64 calls)
|
|
dvqhub_barep : 3.24s CPU 3.33s WALL ( 64 calls)
|
|
dynmat_hub_s : 7.03s CPU 7.27s WALL ( 8 calls)
|
|
doubleprojqq : 14.25s CPU 14.46s WALL ( 260160 calls)
|
|
doubleprojqq : 14.25s CPU 14.46s WALL ( 260160 calls)
|
|
|
|
General routines
|
|
calbec : 4.73s CPU 5.03s WALL ( 160877 calls)
|
|
fft : 1.90s CPU 1.94s WALL ( 4289 calls)
|
|
ffts : 0.07s CPU 0.07s WALL ( 756 calls)
|
|
fftw : 24.81s CPU 25.77s WALL ( 395254 calls)
|
|
davcio : 0.19s CPU 0.33s WALL ( 23172 calls)
|
|
write_rec : 0.01s CPU 0.35s WALL ( 77 calls)
|
|
|
|
|
|
PHONON : 1m29.92s CPU 1m33.51s WALL
|
|
|
|
|
|
This run was terminated on: 22:11: 0 5Nov2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|