mirror of https://gitlab.com/QEF/q-e.git
5035 lines
183 KiB
Plaintext
5035 lines
183 KiB
Plaintext
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Program PHONON v.6.2 (svn rev. 13952M) starts on 25Oct2017 at 20:58:55
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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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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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Reading data from directory:
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/home/paulatto/espresso/tempdir/bn.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE ( 1 4 3 4 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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file B.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
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file N.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
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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 168 86 27 15432 5472 963
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Max 169 88 28 15455 5478 974
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Sum 673 349 109 61757 21901 3869
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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The code is running with the 2D cutoff
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Please refer to:
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Sohier, T., Calandra, M., & Mauri, F. (2017),
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Density functional perturbation theory for gated two-dimensional heterostructu
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res:
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Theoretical developments and application to flexural phonons in graphene.
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Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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Check: negative/imaginary core charge= -0.000002 0.000000
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negative rho (up, down): 1.316E-05 0.000E+00
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Dynamical matrices for ( 8, 8, 1) uniform grid of q-points
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( 10 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 0.000000000 0.144337567 0.000000000
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3 0.000000000 0.288675135 0.000000000
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4 0.000000000 0.433012702 0.000000000
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5 0.000000000 -0.577350269 0.000000000
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6 0.125000000 0.216506351 0.000000000
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7 0.125000000 0.360843918 0.000000000
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8 0.125000000 0.505181486 0.000000000
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9 0.250000000 0.433012702 0.000000000
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10 0.250000000 0.577350269 0.000000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Phonon dispersions for BN
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (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 = 55.0000 Ry
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charge density cut-off = 440.0000 Ry
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convergence threshold = 1.0E-15
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
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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 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 4.3000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 0.0000 0.2326 )
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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 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
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2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 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 = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
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G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
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number of k points= 19
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PseudoPot. # 1 for B read from file:
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/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: BESSEL
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Using radial grid of 1059 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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PseudoPot. # 2 for N read from file:
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/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1085 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_3h (-62m) point group:
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Electric field:
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Dielectric constant
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Born effective charges in two ways
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 2 modes -E' To be done
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Representation 2 2 modes -E' To be done
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Representation 3 1 modes -A''2 To be done
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Representation 4 1 modes -A''2 To be done
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Alpha used in Ewald sum = 2.8000
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negative rho (up, down): 1.316E-05 0.000E+00
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PHONON : 3.18s CPU 3.30s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 8.9 secs av.it.: 6.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.021E-05
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iter # 2 total cpu time : 11.3 secs av.it.: 9.0
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thresh= 4.496E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.389E-05
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iter # 3 total cpu time : 13.2 secs av.it.: 6.3
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thresh= 4.887E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.428E-08
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iter # 4 total cpu time : 15.6 secs av.it.: 9.7
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thresh= 1.195E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-10
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iter # 5 total cpu time : 18.2 secs av.it.: 9.9
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thresh= 1.236E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.167E-12
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iter # 6 total cpu time : 20.9 secs av.it.: 10.1
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thresh= 1.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.960E-14
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iter # 7 total cpu time : 23.7 secs av.it.: 10.8
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thresh= 1.400E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.920E-17
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 2.165990189 0.000000000 0.000000000 )
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( 0.000000000 2.165990189 0.000000000 )
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( 0.000000000 0.000000000 1.192206706 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 B
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Ex ( 2.71348 -0.00000 0.00000 )
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Ey ( -0.00000 2.71348 0.00000 )
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Ez ( -0.00000 -0.00000 0.24303 )
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atom 2 N
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Ex ( -2.72028 -0.00000 0.00000 )
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Ey ( 0.00000 -2.72028 0.00000 )
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Ez ( 0.00000 -0.00000 -0.24985 )
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Representation # 1 modes # 1 2
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Self-consistent Calculation
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iter # 1 total cpu time : 26.9 secs av.it.: 7.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.077E-08
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iter # 2 total cpu time : 29.0 secs av.it.: 12.2
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thresh= 2.842E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.549E-10
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iter # 3 total cpu time : 31.0 secs av.it.: 11.5
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thresh= 1.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-11
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iter # 4 total cpu time : 33.0 secs av.it.: 11.5
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thresh= 4.862E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-13
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iter # 5 total cpu time : 35.0 secs av.it.: 11.1
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thresh= 4.649E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.987E-16
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 3 4
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Self-consistent Calculation
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iter # 1 total cpu time : 36.8 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.841E-08
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iter # 2 total cpu time : 38.7 secs av.it.: 10.7
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thresh= 2.616E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.916E-09
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iter # 3 total cpu time : 40.6 secs av.it.: 10.2
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thresh= 7.691E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.868E-12
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iter # 4 total cpu time : 42.6 secs av.it.: 11.0
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thresh= 2.621E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.186E-13
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iter # 5 total cpu time : 44.5 secs av.it.: 10.8
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thresh= 5.644E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-15
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iter # 6 total cpu time : 46.5 secs av.it.: 11.9
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thresh= 3.593E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.887E-18
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 3 mode # 5
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Self-consistent Calculation
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iter # 1 total cpu time : 47.6 secs av.it.: 6.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.516E-05
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iter # 2 total cpu time : 48.6 secs av.it.: 9.3
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thresh= 5.929E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.433E-05
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iter # 3 total cpu time : 49.5 secs av.it.: 8.7
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thresh= 6.658E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.465E-08
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iter # 4 total cpu time : 50.4 secs av.it.: 8.4
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thresh= 1.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.318E-10
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iter # 5 total cpu time : 51.4 secs av.it.: 8.7
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thresh= 1.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-12
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iter # 6 total cpu time : 52.3 secs av.it.: 9.3
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thresh= 1.906E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-13
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iter # 7 total cpu time : 53.3 secs av.it.: 9.1
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thresh= 3.682E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 4 mode # 6
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Self-consistent Calculation
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iter # 1 total cpu time : 54.3 secs av.it.: 7.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-04
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iter # 2 total cpu time : 55.3 secs av.it.: 9.4
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thresh= 1.277E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.325E-04
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iter # 3 total cpu time : 56.2 secs av.it.: 8.7
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thresh= 1.525E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-07
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iter # 4 total cpu time : 57.1 secs av.it.: 8.9
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thresh= 4.857E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.263E-10
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iter # 5 total cpu time : 58.1 secs av.it.: 9.3
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thresh= 1.806E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.069E-12
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iter # 6 total cpu time : 59.1 secs av.it.: 9.3
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thresh= 1.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.259E-13
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iter # 7 total cpu time : 60.1 secs av.it.: 9.3
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thresh= 3.548E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.545E-17
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Dielectric constant in cartesian axis
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( 2.165990189 0.000000000 0.000000000 )
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( 0.000000000 2.165990189 0.000000000 )
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( 0.000000000 0.000000000 1.192206706 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 B
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Ex ( 2.71348 -0.00000 0.00000 )
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Ey ( -0.00000 2.71348 0.00000 )
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Ez ( -0.00000 -0.00000 0.24303 )
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atom 2 N
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Ex ( -2.72028 -0.00000 0.00000 )
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Ey ( 0.00000 -2.72028 0.00000 )
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Ez ( 0.00000 -0.00000 -0.24985 )
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Effective charges (d P / du) in cartesian axis
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atom 1 B
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Px ( 2.71347 -0.00000 0.00000 )
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Py ( 0.00000 2.71347 0.00000 )
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Pz ( -0.00000 -0.00000 0.24303 )
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atom 2 N
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Px ( -2.72028 0.00000 0.00000 )
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Py ( 0.00000 -2.72028 0.00000 )
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Pz ( 0.00000 0.00000 -0.24984 )
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = -1.430840 [THz] = -47.727679 [cm-1]
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freq ( 2) = -1.430840 [THz] = -47.727679 [cm-1]
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freq ( 3) = -0.707884 [THz] = -23.612465 [cm-1]
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freq ( 4) = 24.081625 [THz] = 803.276533 [cm-1]
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freq ( 5) = 40.332074 [THz] = 1345.333180 [cm-1]
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freq ( 6) = 40.332074 [THz] = 1345.333180 [cm-1]
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**************************************************************************
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Mode symmetry, D_3h (-62m) point group:
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freq ( 1 - 2) = -47.7 [cm-1] --> E' I+R
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freq ( 3 - 3) = -23.6 [cm-1] --> A''2 I
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freq ( 4 - 4) = 803.3 [cm-1] --> A''2 I
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freq ( 5 - 6) = 1345.3 [cm-1] --> E' I+R
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Calculation of q = 0.0000000 0.1443376 0.0000000
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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 168 86 27 15432 5472 1013
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Max 169 88 28 15455 5478 1030
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Sum 673 349 109 61757 21901 4075
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Title:
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Phonon dispersions for BN
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (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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material density (g/cm^3) = 0.7004
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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 = 55.0000 Ry
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charge density cutoff = 440.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
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density = 0.70038 g/cm^3
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CELL_PARAMETERS (alat= 4.74190000)
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 4.300000000
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ATOMIC_POSITIONS
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B 0.000000000 0.288675135 0.000000000
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N 0.000000000 -0.288675135 0.000000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 4.300000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.232558 )
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PseudoPot. # 1 for B read from file:
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/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: BESSEL
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Using radial grid of 1059 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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PseudoPot. # 2 for N read from file:
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/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 156
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.42 MB
|
|
|
|
Estimated total dynamical RAM > 65.70 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.8
|
|
|
|
total cpu time spent up to now is 8.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.1443376 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 156
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 1m 9.06s CPU 1m11.52s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 73.8 secs av.it.: 6.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.284E-06
|
|
|
|
iter # 2 total cpu time : 76.7 secs av.it.: 10.3
|
|
thresh= 2.299E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.440E-06
|
|
|
|
iter # 3 total cpu time : 79.4 secs av.it.: 10.0
|
|
thresh= 2.107E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.841E-08
|
|
|
|
iter # 4 total cpu time : 82.3 secs av.it.: 10.5
|
|
thresh= 1.960E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.857E-09
|
|
|
|
iter # 5 total cpu time : 85.2 secs av.it.: 10.6
|
|
thresh= 7.653E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-10
|
|
|
|
iter # 6 total cpu time : 88.0 secs av.it.: 10.1
|
|
thresh= 1.426E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.109E-13
|
|
|
|
iter # 7 total cpu time : 90.8 secs av.it.: 10.0
|
|
thresh= 7.148E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.941E-14
|
|
|
|
iter # 8 total cpu time : 93.7 secs av.it.: 10.4
|
|
thresh= 2.635E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 96.2 secs av.it.: 7.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.129E-05
|
|
|
|
iter # 2 total cpu time : 99.0 secs av.it.: 10.3
|
|
thresh= 7.162E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.955E-05
|
|
|
|
iter # 3 total cpu time : 101.7 secs av.it.: 9.5
|
|
thresh= 7.039E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.627E-08
|
|
|
|
iter # 4 total cpu time : 104.8 secs av.it.: 11.3
|
|
thresh= 1.905E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-08
|
|
|
|
iter # 5 total cpu time : 107.8 secs av.it.: 10.5
|
|
thresh= 1.708E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-11
|
|
|
|
iter # 6 total cpu time : 110.8 secs av.it.: 10.9
|
|
thresh= 5.093E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-12
|
|
|
|
iter # 7 total cpu time : 113.7 secs av.it.: 10.6
|
|
thresh= 1.066E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-14
|
|
|
|
iter # 8 total cpu time : 116.7 secs av.it.: 11.1
|
|
thresh= 1.056E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.876E-15
|
|
|
|
iter # 9 total cpu time : 119.6 secs av.it.: 10.3
|
|
thresh= 8.292E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.032E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 122.0 secs av.it.: 7.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-07
|
|
|
|
iter # 2 total cpu time : 125.1 secs av.it.: 11.7
|
|
thresh= 5.925E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-09
|
|
|
|
iter # 3 total cpu time : 128.1 secs av.it.: 10.9
|
|
thresh= 3.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.959E-11
|
|
|
|
iter # 4 total cpu time : 131.0 secs av.it.: 10.9
|
|
thresh= 9.979E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.957E-13
|
|
|
|
iter # 5 total cpu time : 134.0 secs av.it.: 10.7
|
|
thresh= 9.464E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.971E-15
|
|
|
|
iter # 6 total cpu time : 137.1 secs av.it.: 11.6
|
|
thresh= 5.451E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.316E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 139.3 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.510E-07
|
|
|
|
iter # 2 total cpu time : 142.2 secs av.it.: 10.1
|
|
thresh= 5.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-08
|
|
|
|
iter # 3 total cpu time : 144.9 secs av.it.: 9.4
|
|
thresh= 1.743E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.180E-11
|
|
|
|
iter # 4 total cpu time : 147.9 secs av.it.: 10.3
|
|
thresh= 5.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.415E-12
|
|
|
|
iter # 5 total cpu time : 150.9 secs av.it.: 10.4
|
|
thresh= 1.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.898E-15
|
|
|
|
iter # 6 total cpu time : 154.1 secs av.it.: 11.5
|
|
thresh= 6.244E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 156.5 secs av.it.: 6.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.024E-06
|
|
|
|
iter # 2 total cpu time : 159.5 secs av.it.: 10.1
|
|
thresh= 2.006E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-06
|
|
|
|
iter # 3 total cpu time : 162.4 secs av.it.: 10.0
|
|
thresh= 1.112E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.473E-08
|
|
|
|
iter # 4 total cpu time : 165.3 secs av.it.: 9.7
|
|
thresh= 1.864E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-11
|
|
|
|
iter # 5 total cpu time : 168.2 secs av.it.: 10.0
|
|
thresh= 5.768E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.949E-13
|
|
|
|
iter # 6 total cpu time : 171.2 secs av.it.: 10.1
|
|
thresh= 6.284E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.723E-15
|
|
|
|
iter # 7 total cpu time : 174.1 secs av.it.: 10.0
|
|
thresh= 7.565E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.073E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 176.6 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-05
|
|
|
|
iter # 2 total cpu time : 179.6 secs av.it.: 10.4
|
|
thresh= 4.289E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.285E-06
|
|
|
|
iter # 3 total cpu time : 182.6 secs av.it.: 10.0
|
|
thresh= 2.878E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-08
|
|
|
|
iter # 4 total cpu time : 185.5 secs av.it.: 9.9
|
|
thresh= 1.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.735E-11
|
|
|
|
iter # 5 total cpu time : 188.4 secs av.it.: 10.1
|
|
thresh= 6.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.629E-13
|
|
|
|
iter # 6 total cpu time : 191.2 secs av.it.: 9.1
|
|
thresh= 5.127E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.365E-14
|
|
|
|
iter # 7 total cpu time : 194.1 secs av.it.: 10.2
|
|
thresh= 1.168E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 0.144337567 0.000000000
|
|
2 -0.125000000 -0.072168784 0.000000000
|
|
3 0.125000000 -0.072168784 0.000000000
|
|
In addition there is the -q list:
|
|
1 0.000000000 -0.144337567 0.000000000
|
|
2 0.125000000 0.072168784 0.000000000
|
|
3 -0.125000000 0.072168784 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.144337567 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 0.466982 [THz] = 15.576834 [cm-1]
|
|
freq ( 2) = 6.603116 [THz] = 220.256244 [cm-1]
|
|
freq ( 3) = 11.003220 [THz] = 367.027899 [cm-1]
|
|
freq ( 4) = 23.469946 [THz] = 782.873121 [cm-1]
|
|
freq ( 5) = 39.820184 [THz] = 1328.258361 [cm-1]
|
|
freq ( 6) = 45.411410 [THz] = 1514.761578 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 15.6 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2 - 2) = 220.3 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 367.0 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 782.9 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5 - 5) = 1328.3 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 1514.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 0.2886751 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 29 15432 5472 1087
|
|
Max 169 88 31 15455 5478 1095
|
|
Sum 673 349 121 61757 21901 4365
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 156
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.43 MB
|
|
|
|
Estimated total dynamical RAM > 65.73 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
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|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
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|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.9
|
|
|
|
total cpu time spent up to now is 16.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
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|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.2886751 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5478 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 156
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 3m18.16s CPU 3m25.72s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 208.1 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.505E-06
|
|
|
|
iter # 2 total cpu time : 211.3 secs av.it.: 11.1
|
|
thresh= 2.123E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.395E-06
|
|
|
|
iter # 3 total cpu time : 214.4 secs av.it.: 10.5
|
|
thresh= 2.323E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-07
|
|
|
|
iter # 4 total cpu time : 217.4 secs av.it.: 10.6
|
|
thresh= 3.294E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.083E-09
|
|
|
|
iter # 5 total cpu time : 220.5 secs av.it.: 11.0
|
|
thresh= 6.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.435E-10
|
|
|
|
iter # 6 total cpu time : 223.6 secs av.it.: 10.7
|
|
thresh= 1.198E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-13
|
|
|
|
iter # 7 total cpu time : 226.6 secs av.it.: 10.8
|
|
thresh= 5.326E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.376E-15
|
|
|
|
iter # 8 total cpu time : 229.7 secs av.it.: 11.1
|
|
thresh= 7.985E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.285E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 232.2 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.412E-05
|
|
|
|
iter # 2 total cpu time : 235.3 secs av.it.: 11.0
|
|
thresh= 4.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-05
|
|
|
|
iter # 3 total cpu time : 238.2 secs av.it.: 10.2
|
|
thresh= 5.839E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.162E-08
|
|
|
|
iter # 4 total cpu time : 241.4 secs av.it.: 11.9
|
|
thresh= 2.040E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.744E-08
|
|
|
|
iter # 5 total cpu time : 244.5 secs av.it.: 11.0
|
|
thresh= 1.321E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.799E-11
|
|
|
|
iter # 6 total cpu time : 247.6 secs av.it.: 10.6
|
|
thresh= 6.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.219E-12
|
|
|
|
iter # 7 total cpu time : 250.6 secs av.it.: 10.7
|
|
thresh= 1.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-14
|
|
|
|
iter # 8 total cpu time : 253.8 secs av.it.: 11.2
|
|
thresh= 1.003E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.111E-15
|
|
|
|
iter # 9 total cpu time : 256.8 secs av.it.: 10.8
|
|
thresh= 7.817E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.063E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 259.3 secs av.it.: 7.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.207E-07
|
|
|
|
iter # 2 total cpu time : 262.5 secs av.it.: 11.7
|
|
thresh= 6.486E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-09
|
|
|
|
iter # 3 total cpu time : 265.7 secs av.it.: 11.3
|
|
thresh= 4.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-10
|
|
|
|
iter # 4 total cpu time : 268.8 secs av.it.: 10.8
|
|
thresh= 1.057E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.786E-13
|
|
|
|
iter # 5 total cpu time : 271.8 secs av.it.: 10.8
|
|
thresh= 9.373E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.033E-15
|
|
|
|
iter # 6 total cpu time : 274.9 secs av.it.: 11.4
|
|
thresh= 5.508E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.738E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 277.2 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.805E-07
|
|
|
|
iter # 2 total cpu time : 280.0 secs av.it.: 10.0
|
|
thresh= 7.619E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.043E-08
|
|
|
|
iter # 3 total cpu time : 282.6 secs av.it.: 9.1
|
|
thresh= 2.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.915E-11
|
|
|
|
iter # 4 total cpu time : 285.6 secs av.it.: 10.6
|
|
thresh= 7.011E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-12
|
|
|
|
iter # 5 total cpu time : 288.4 secs av.it.: 10.2
|
|
thresh= 1.270E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-15
|
|
|
|
iter # 6 total cpu time : 291.6 secs av.it.: 11.8
|
|
thresh= 4.167E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 294.0 secs av.it.: 6.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-06
|
|
|
|
iter # 2 total cpu time : 297.0 secs av.it.: 9.9
|
|
thresh= 1.532E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.197E-07
|
|
|
|
iter # 3 total cpu time : 299.6 secs av.it.: 10.2
|
|
thresh= 4.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-08
|
|
|
|
iter # 4 total cpu time : 302.4 secs av.it.: 10.4
|
|
thresh= 1.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.168E-12
|
|
|
|
iter # 5 total cpu time : 305.4 secs av.it.: 10.7
|
|
thresh= 2.484E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.866E-14
|
|
|
|
iter # 6 total cpu time : 308.3 secs av.it.: 10.2
|
|
thresh= 2.206E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.500E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 310.8 secs av.it.: 7.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.944E-06
|
|
|
|
iter # 2 total cpu time : 313.8 secs av.it.: 10.9
|
|
thresh= 1.986E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.948E-07
|
|
|
|
iter # 3 total cpu time : 316.7 secs av.it.: 10.5
|
|
thresh= 7.034E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-09
|
|
|
|
iter # 4 total cpu time : 319.6 secs av.it.: 10.2
|
|
thresh= 3.357E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-11
|
|
|
|
iter # 5 total cpu time : 322.6 secs av.it.: 10.5
|
|
thresh= 3.879E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.532E-14
|
|
|
|
iter # 6 total cpu time : 325.3 secs av.it.: 9.9
|
|
thresh= 2.921E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.590E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 0.288675135 0.000000000
|
|
2 -0.250000000 -0.144337567 0.000000000
|
|
3 0.250000000 -0.144337567 0.000000000
|
|
In addition there is the -q list:
|
|
1 0.000000000 -0.288675135 0.000000000
|
|
2 0.250000000 0.144337567 0.000000000
|
|
3 -0.250000000 0.144337567 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.288675135 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.397752 [THz] = 113.336815 [cm-1]
|
|
freq ( 2) = 12.028724 [THz] = 401.235050 [cm-1]
|
|
freq ( 3) = 21.103853 [THz] = 703.948760 [cm-1]
|
|
freq ( 4) = 22.160229 [THz] = 739.185663 [cm-1]
|
|
freq ( 5) = 38.681211 [THz] = 1290.266323 [cm-1]
|
|
freq ( 6) = 44.483700 [THz] = 1483.816517 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 113.3 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2 - 2) = 401.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 703.9 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 739.2 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5 - 5) = 1290.3 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 1483.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 0.4330127 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1158
|
|
Max 169 88 31 15455 5478 1173
|
|
Sum 673 349 121 61757 21901 4653
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 156
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.44 MB
|
|
|
|
Estimated total dynamical RAM > 65.75 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.8
|
|
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.4330127 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 156
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 5m24.57s CPU 5m36.87s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 339.2 secs av.it.: 7.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.822E-06
|
|
|
|
iter # 2 total cpu time : 342.3 secs av.it.: 11.2
|
|
thresh= 1.955E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.342E-06
|
|
|
|
iter # 3 total cpu time : 345.4 secs av.it.: 11.2
|
|
thresh= 1.530E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.111E-07
|
|
|
|
iter # 4 total cpu time : 348.4 secs av.it.: 10.9
|
|
thresh= 5.578E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.404E-09
|
|
|
|
iter # 5 total cpu time : 351.5 secs av.it.: 11.3
|
|
thresh= 8.605E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-10
|
|
|
|
iter # 6 total cpu time : 354.6 secs av.it.: 11.2
|
|
thresh= 1.204E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.947E-13
|
|
|
|
iter # 7 total cpu time : 357.7 secs av.it.: 11.2
|
|
thresh= 6.282E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-14
|
|
|
|
iter # 8 total cpu time : 360.8 secs av.it.: 11.2
|
|
thresh= 1.672E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 363.3 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-05
|
|
|
|
iter # 2 total cpu time : 366.5 secs av.it.: 11.2
|
|
thresh= 3.316E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-05
|
|
|
|
iter # 3 total cpu time : 369.5 secs av.it.: 10.8
|
|
thresh= 3.217E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.098E-08
|
|
|
|
iter # 4 total cpu time : 372.7 secs av.it.: 11.5
|
|
thresh= 2.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.164E-09
|
|
|
|
iter # 5 total cpu time : 375.9 secs av.it.: 11.3
|
|
thresh= 7.186E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.287E-11
|
|
|
|
iter # 6 total cpu time : 379.0 secs av.it.: 11.0
|
|
thresh= 5.733E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.899E-13
|
|
|
|
iter # 7 total cpu time : 382.1 secs av.it.: 11.1
|
|
thresh= 8.888E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.689E-14
|
|
|
|
iter # 8 total cpu time : 385.3 secs av.it.: 11.2
|
|
thresh= 1.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.111E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 387.7 secs av.it.: 7.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.941E-07
|
|
|
|
iter # 2 total cpu time : 390.9 secs av.it.: 11.6
|
|
thresh= 7.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.822E-09
|
|
|
|
iter # 3 total cpu time : 394.0 secs av.it.: 11.3
|
|
thresh= 5.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-10
|
|
|
|
iter # 4 total cpu time : 397.0 secs av.it.: 10.7
|
|
thresh= 1.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.660E-13
|
|
|
|
iter # 5 total cpu time : 400.0 secs av.it.: 10.6
|
|
thresh= 8.752E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-15
|
|
|
|
iter # 6 total cpu time : 403.1 secs av.it.: 11.6
|
|
thresh= 3.665E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 405.4 secs av.it.: 6.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.545E-07
|
|
|
|
iter # 2 total cpu time : 408.3 secs av.it.: 9.9
|
|
thresh= 9.770E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.345E-08
|
|
|
|
iter # 3 total cpu time : 410.9 secs av.it.: 9.0
|
|
thresh= 2.889E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.831E-11
|
|
|
|
iter # 4 total cpu time : 414.0 secs av.it.: 10.9
|
|
thresh= 8.849E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-12
|
|
|
|
iter # 5 total cpu time : 416.9 secs av.it.: 10.0
|
|
thresh= 1.315E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.574E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 419.1 secs av.it.: 6.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.454E-06
|
|
|
|
iter # 2 total cpu time : 421.8 secs av.it.: 9.3
|
|
thresh= 1.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.080E-07
|
|
|
|
iter # 3 total cpu time : 424.4 secs av.it.: 9.2
|
|
thresh= 5.550E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.502E-10
|
|
|
|
iter # 4 total cpu time : 427.4 secs av.it.: 11.0
|
|
thresh= 2.346E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.909E-12
|
|
|
|
iter # 5 total cpu time : 430.4 secs av.it.: 10.8
|
|
thresh= 1.382E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.550E-14
|
|
|
|
iter # 6 total cpu time : 433.3 secs av.it.: 10.3
|
|
thresh= 1.884E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 435.7 secs av.it.: 7.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-06
|
|
|
|
iter # 2 total cpu time : 438.8 secs av.it.: 11.1
|
|
thresh= 1.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.579E-08
|
|
|
|
iter # 3 total cpu time : 441.8 secs av.it.: 10.9
|
|
thresh= 2.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.132E-10
|
|
|
|
iter # 4 total cpu time : 444.6 secs av.it.: 10.1
|
|
thresh= 2.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.828E-12
|
|
|
|
iter # 5 total cpu time : 447.6 secs av.it.: 10.8
|
|
thresh= 1.682E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.102E-14
|
|
|
|
iter # 6 total cpu time : 450.4 secs av.it.: 10.4
|
|
thresh= 2.025E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 0.433012702 0.000000000
|
|
2 -0.375000000 -0.216506351 0.000000000
|
|
3 0.375000000 -0.216506351 0.000000000
|
|
In addition there is the -q list:
|
|
1 0.000000000 -0.433012702 0.000000000
|
|
2 0.375000000 0.216506351 0.000000000
|
|
3 -0.375000000 0.216506351 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.433012702 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.968350 [THz] = 232.439121 [cm-1]
|
|
freq ( 2) = 15.281803 [THz] = 509.746082 [cm-1]
|
|
freq ( 3) = 20.176104 [THz] = 673.002388 [cm-1]
|
|
freq ( 4) = 29.465276 [THz] = 982.855798 [cm-1]
|
|
freq ( 5) = 37.669586 [THz] = 1256.522129 [cm-1]
|
|
freq ( 6) = 41.671357 [THz] = 1390.006850 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 232.4 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2 - 2) = 509.7 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 673.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 4 - 4) = 982.9 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 5 - 5) = 1256.5 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 1390.0 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.0000000 -0.5773503 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1196
|
|
Max 169 88 31 15455 5478 1213
|
|
Sum 673 349 121 61757 21901 4811
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 86
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
|
|
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0277778
|
|
k( 4) = ( 0.0000000 -0.4811252 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778
|
|
k( 6) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0277778
|
|
k( 8) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778
|
|
k( 10) = ( 0.0000000 -0.1924501 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0277778
|
|
k( 12) = ( 0.0000000 -0.0962250 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889
|
|
k( 14) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
|
k( 15) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0555556
|
|
k( 16) = ( 0.0833333 -0.4330127 0.0000000), wk = 0.0000000
|
|
k( 17) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0555556
|
|
k( 18) = ( 0.0833333 -0.3367877 0.0000000), wk = 0.0000000
|
|
k( 19) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0555556
|
|
k( 20) = ( 0.0833333 -0.2405626 0.0000000), wk = 0.0000000
|
|
k( 21) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0555556
|
|
k( 22) = ( 0.0833333 -0.1443376 0.0000000), wk = 0.0000000
|
|
k( 23) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0555556
|
|
k( 24) = ( 0.0833333 -0.0481125 0.0000000), wk = 0.0000000
|
|
k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
|
|
k( 26) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0555556
|
|
k( 28) = ( 0.1666667 -0.1924501 0.0000000), wk = 0.0000000
|
|
k( 29) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
|
|
k( 30) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0000000
|
|
k( 31) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0277778
|
|
k( 32) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 33) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0555556
|
|
k( 34) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0000000
|
|
k( 35) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0555556
|
|
k( 36) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0000000
|
|
k( 37) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
|
|
k( 38) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 39) = ( -0.0833333 -0.0481125 0.0000000), wk = 0.0555556
|
|
k( 40) = ( -0.0833333 -0.6254628 0.0000000), wk = 0.0000000
|
|
k( 41) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
|
|
k( 42) = ( -0.1666667 -0.6735753 0.0000000), wk = 0.0000000
|
|
k( 43) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0555556
|
|
k( 44) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.0000000
|
|
k( 45) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
|
|
k( 46) = ( -0.3333333 -0.7698004 0.0000000), wk = 0.0000000
|
|
k( 47) = ( -0.4166667 -0.2405626 0.0000000), wk = 0.0555556
|
|
k( 48) = ( -0.4166667 -0.8179129 0.0000000), wk = 0.0000000
|
|
k( 49) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0277778
|
|
k( 50) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 51) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778
|
|
k( 52) = ( 0.1666667 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 53) = ( -0.1666667 -0.1924501 0.0000000), wk = 0.0555556
|
|
k( 54) = ( -0.1666667 -0.7698004 0.0000000), wk = 0.0000000
|
|
k( 55) = ( 0.2500000 -0.0481125 0.0000000), wk = 0.0555556
|
|
k( 56) = ( 0.2500000 -0.6254628 0.0000000), wk = 0.0000000
|
|
k( 57) = ( -0.2500000 -0.2405626 0.0000000), wk = 0.0555556
|
|
k( 58) = ( -0.2500000 -0.8179129 0.0000000), wk = 0.0000000
|
|
k( 59) = ( 0.3333333 -0.0962250 0.0000000), wk = 0.0555556
|
|
k( 60) = ( 0.3333333 -0.6735753 0.0000000), wk = 0.0000000
|
|
k( 61) = ( -0.3333333 -0.2886751 0.0000000), wk = 0.0555556
|
|
k( 62) = ( -0.3333333 -0.8660254 0.0000000), wk = 0.0000000
|
|
k( 63) = ( 0.4166667 -0.1443376 0.0000000), wk = 0.0555556
|
|
k( 64) = ( 0.4166667 -0.7216878 0.0000000), wk = 0.0000000
|
|
k( 65) = ( -0.4166667 -0.3367877 0.0000000), wk = 0.0555556
|
|
k( 66) = ( -0.4166667 -0.9141379 0.0000000), wk = 0.0000000
|
|
k( 67) = ( 0.5000000 -0.1924501 0.0000000), wk = 0.0555556
|
|
k( 68) = ( 0.5000000 -0.7698004 0.0000000), wk = 0.0000000
|
|
k( 69) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778
|
|
k( 70) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 71) = ( -0.2500000 -0.3367877 0.0000000), wk = 0.0555556
|
|
k( 72) = ( -0.2500000 -0.9141379 0.0000000), wk = 0.0000000
|
|
k( 73) = ( 0.4166667 -0.0481125 0.0000000), wk = 0.0555556
|
|
k( 74) = ( 0.4166667 -0.6254628 0.0000000), wk = 0.0000000
|
|
k( 75) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
|
|
k( 76) = ( -0.3333333 -0.9622504 0.0000000), wk = 0.0000000
|
|
k( 77) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
|
|
k( 78) = ( 0.5000000 -0.6735753 0.0000000), wk = 0.0000000
|
|
k( 79) = ( -0.4166667 -0.4330127 0.0000000), wk = 0.0555556
|
|
k( 80) = ( -0.4166667 -1.0103630 0.0000000), wk = 0.0000000
|
|
k( 81) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0277778
|
|
k( 82) = ( 0.5000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 83) = ( -0.3333333 -0.4811252 0.0000000), wk = 0.0555556
|
|
k( 84) = ( -0.3333333 -1.0584755 0.0000000), wk = 0.0000000
|
|
k( 85) = ( 0.5833333 -0.0481125 0.0000000), wk = 0.0555556
|
|
k( 86) = ( 0.5833333 -0.6254628 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.44 MB
|
|
|
|
Estimated total dynamical RAM > 65.77 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.8
|
|
|
|
total cpu time spent up to now is 29.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2761 PWs) bands (ev):
|
|
|
|
-23.4472 -11.0291 -7.1657 -7.1657
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2728 PWs) bands (ev):
|
|
|
|
-20.3803 -14.6791 -9.9422 -6.7138
|
|
|
|
k = 0.0000 0.0962 0.0000 ( 2765 PWs) bands (ev):
|
|
|
|
-23.3142 -10.8505 -7.7229 -7.4220
|
|
|
|
k = 0.0000-0.4811 0.0000 ( 2722 PWs) bands (ev):
|
|
|
|
-20.7431 -14.0934 -9.8009 -7.2728
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 2756 PWs) bands (ev):
|
|
|
|
-22.9227 -10.3229 -9.1278 -8.0464
|
|
|
|
k = 0.0000-0.3849 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-21.5143 -12.6773 -9.3927 -8.3883
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-22.2997 -10.9064 -9.4764 -8.7705
|
|
|
|
k = 0.0000-0.2887 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-22.2997 -10.9064 -9.4764 -8.7705
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-21.5143 -12.6773 -9.3927 -8.3883
|
|
|
|
k = 0.0000-0.1925 0.0000 ( 2756 PWs) bands (ev):
|
|
|
|
-22.9227 -10.3229 -9.1278 -8.0464
|
|
|
|
k = 0.0000 0.4811 0.0000 ( 2722 PWs) bands (ev):
|
|
|
|
-20.7431 -14.0934 -9.8009 -7.2728
|
|
|
|
k = 0.0000-0.0962 0.0000 ( 2765 PWs) bands (ev):
|
|
|
|
-23.3142 -10.8505 -7.7229 -7.4220
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2728 PWs) bands (ev):
|
|
|
|
-20.3803 -14.6791 -9.9422 -6.7138
|
|
|
|
k = 0.0000-1.1547 0.0000 ( 2761 PWs) bands (ev):
|
|
|
|
-23.4472 -11.0291 -7.1657 -7.1657
|
|
|
|
k = 0.0833 0.1443 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-23.0518 -10.4973 -8.6365 -7.9300
|
|
|
|
k = 0.0833-0.4330 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k = 0.0833 0.2406 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k = 0.0833-0.3368 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k = 0.0833 0.3368 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k = 0.0833-0.2406 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k = 0.0833 0.4330 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k = 0.0833-0.1443 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-23.0518 -10.4973 -8.6365 -7.9300
|
|
|
|
k = 0.0833 0.5292 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k = 0.0833-0.0481 0.0000 ( 2765 PWs) bands (ev):
|
|
|
|
-23.3142 -10.8505 -7.7229 -7.4220
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 2745 PWs) bands (ev):
|
|
|
|
-21.9428 -11.3255 -9.7309 -8.9871
|
|
|
|
k = 0.1667-0.2887 0.0000 ( 2745 PWs) bands (ev):
|
|
|
|
-21.9428 -11.3255 -9.7309 -8.9871
|
|
|
|
k = 0.1667 0.3849 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
k = 0.1667-0.1925 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k = 0.1667-0.0962 0.0000 ( 2756 PWs) bands (ev):
|
|
|
|
-22.9227 -10.3229 -9.1278 -8.0464
|
|
|
|
k = 0.1667 0.5774 0.0000 ( 2724 PWs) bands (ev):
|
|
|
|
-20.1390 -14.3603 -11.2851 -6.3513
|
|
|
|
k = 0.1667 0.0000 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-23.0518 -10.4973 -8.6365 -7.9300
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.5001 -13.3969 -11.6794 -6.9261
|
|
|
|
k = 0.2500-0.1443 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-22.2997 -10.9064 -9.4764 -8.7705
|
|
|
|
k = 0.2500 0.5292 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k = 0.2500-0.0481 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 2736 PWs) bands (ev):
|
|
|
|
-19.8042 -13.6902 -12.9717 -5.8138
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 2745 PWs) bands (ev):
|
|
|
|
-21.9428 -11.3255 -9.7309 -8.9871
|
|
|
|
k =-0.0833-0.0481 0.0000 ( 2765 PWs) bands (ev):
|
|
|
|
-23.3142 -10.8505 -7.7229 -7.4220
|
|
|
|
k =-0.0833-0.6255 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k =-0.1667-0.0962 0.0000 ( 2756 PWs) bands (ev):
|
|
|
|
-22.9227 -10.3229 -9.1278 -8.0464
|
|
|
|
k =-0.1667-0.6736 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k =-0.2500-0.1443 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-22.2997 -10.9064 -9.4764 -8.7705
|
|
|
|
k =-0.2500-0.7217 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.5001 -13.3969 -11.6794 -6.9261
|
|
|
|
k =-0.3333-0.1925 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-21.5143 -12.6773 -9.3927 -8.3883
|
|
|
|
k =-0.3333-0.7698 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k =-0.4167-0.2406 0.0000 ( 2722 PWs) bands (ev):
|
|
|
|
-20.7431 -14.0934 -9.8009 -7.2728
|
|
|
|
k =-0.4167-0.8179 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 2728 PWs) bands (ev):
|
|
|
|
-20.3803 -14.6791 -9.9422 -6.7138
|
|
|
|
k = 0.5000-0.2887 0.0000 ( 2728 PWs) bands (ev):
|
|
|
|
-20.3803 -14.6791 -9.9422 -6.7138
|
|
|
|
k = 0.1667 0.0000 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-23.0518 -10.4973 -8.6365 -7.9300
|
|
|
|
k = 0.1667-0.5774 0.0000 ( 2724 PWs) bands (ev):
|
|
|
|
-20.1390 -14.3603 -11.2851 -6.3513
|
|
|
|
k =-0.1667-0.1925 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k =-0.1667-0.7698 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
k = 0.2500-0.0481 0.0000 ( 2755 PWs) bands (ev):
|
|
|
|
-22.5433 -10.1178 -9.8087 -8.7163
|
|
|
|
k = 0.2500-0.6255 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k =-0.2500-0.2406 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k =-0.2500-0.8179 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
k = 0.3333-0.0962 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k = 0.3333-0.6736 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k =-0.3333-0.2887 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k =-0.3333-0.8660 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k = 0.4167-0.1443 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k = 0.4167-0.7217 0.0000 ( 2724 PWs) bands (ev):
|
|
|
|
-20.1390 -14.3603 -11.2851 -6.3513
|
|
|
|
k =-0.4167-0.3368 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k =-0.4167-0.9141 0.0000 ( 2722 PWs) bands (ev):
|
|
|
|
-20.7431 -14.0934 -9.8009 -7.2728
|
|
|
|
k = 0.5000-0.1925 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k = 0.5000-0.7698 0.0000 ( 2721 PWs) bands (ev):
|
|
|
|
-20.4115 -14.4484 -10.2958 -6.7702
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 2745 PWs) bands (ev):
|
|
|
|
-21.9428 -11.3255 -9.7309 -8.9871
|
|
|
|
k = 0.3333-0.5774 0.0000 ( 2736 PWs) bands (ev):
|
|
|
|
-19.8042 -13.6902 -12.9717 -5.8138
|
|
|
|
k =-0.2500-0.3368 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
k =-0.2500-0.9141 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k = 0.4167-0.0481 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
k = 0.4167-0.6255 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k =-0.3333-0.3849 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k =-0.3333-0.9623 0.0000 ( 2740 PWs) bands (ev):
|
|
|
|
-21.5143 -12.6773 -9.3927 -8.3883
|
|
|
|
k = 0.5000-0.0962 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k = 0.5000-0.6736 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.4713 -13.8567 -11.1142 -6.8761
|
|
|
|
k =-0.4167-0.4330 0.0000 ( 2724 PWs) bands (ev):
|
|
|
|
-20.1390 -14.3603 -11.2851 -6.3513
|
|
|
|
k =-0.4167-1.0104 0.0000 ( 2731 PWs) bands (ev):
|
|
|
|
-21.0305 -13.4098 -10.0082 -7.6996
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.5001 -13.3969 -11.6794 -6.9261
|
|
|
|
k = 0.5000-0.5774 0.0000 ( 2726 PWs) bands (ev):
|
|
|
|
-20.5001 -13.3969 -11.6794 -6.9261
|
|
|
|
k =-0.3333-0.4811 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k =-0.3333-1.0585 0.0000 ( 2741 PWs) bands (ev):
|
|
|
|
-21.8326 -11.8280 -9.4595 -8.8338
|
|
|
|
k = 0.5833-0.0481 0.0000 ( 2714 PWs) bands (ev):
|
|
|
|
-19.9961 -13.9087 -12.2874 -6.1334
|
|
|
|
k = 0.5833-0.6255 0.0000 ( 2725 PWs) bands (ev):
|
|
|
|
-21.1936 -12.6731 -10.5949 -7.9384
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.5773503 0.0000000 )
|
|
|
|
5 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 86
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 7m21.21s CPU 7m38.00s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 459.4 secs av.it.: 7.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.544E-06
|
|
|
|
iter # 2 total cpu time : 461.2 secs av.it.: 11.1
|
|
thresh= 2.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.438E-06
|
|
|
|
iter # 3 total cpu time : 463.0 secs av.it.: 11.4
|
|
thresh= 1.199E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.662E-07
|
|
|
|
iter # 4 total cpu time : 464.8 secs av.it.: 11.1
|
|
thresh= 7.525E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-08
|
|
|
|
iter # 5 total cpu time : 466.7 secs av.it.: 11.1
|
|
thresh= 1.018E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-10
|
|
|
|
iter # 6 total cpu time : 468.5 secs av.it.: 11.6
|
|
thresh= 1.299E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.321E-13
|
|
|
|
iter # 7 total cpu time : 470.3 secs av.it.: 11.5
|
|
thresh= 7.295E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.536E-14
|
|
|
|
iter # 8 total cpu time : 472.2 secs av.it.: 11.3
|
|
thresh= 2.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.276E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 473.7 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.483E-06
|
|
|
|
iter # 2 total cpu time : 475.5 secs av.it.: 11.3
|
|
thresh= 2.735E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.195E-06
|
|
|
|
iter # 3 total cpu time : 477.3 secs av.it.: 11.0
|
|
thresh= 2.048E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.272E-09
|
|
|
|
iter # 4 total cpu time : 479.2 secs av.it.: 11.9
|
|
thresh= 5.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.442E-09
|
|
|
|
iter # 5 total cpu time : 481.0 secs av.it.: 11.1
|
|
thresh= 5.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.229E-11
|
|
|
|
iter # 6 total cpu time : 482.7 secs av.it.: 10.8
|
|
thresh= 6.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.400E-13
|
|
|
|
iter # 7 total cpu time : 484.6 secs av.it.: 11.4
|
|
thresh= 9.165E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-14
|
|
|
|
iter # 8 total cpu time : 486.4 secs av.it.: 11.4
|
|
thresh= 1.037E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 487.9 secs av.it.: 7.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.486E-07
|
|
|
|
iter # 2 total cpu time : 489.7 secs av.it.: 11.4
|
|
thresh= 7.407E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.410E-09
|
|
|
|
iter # 3 total cpu time : 491.5 secs av.it.: 11.1
|
|
thresh= 7.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.534E-10
|
|
|
|
iter # 4 total cpu time : 493.2 secs av.it.: 9.9
|
|
thresh= 1.880E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.989E-13
|
|
|
|
iter # 5 total cpu time : 494.9 secs av.it.: 10.3
|
|
thresh= 8.360E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.516E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 496.2 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.443E-06
|
|
|
|
iter # 2 total cpu time : 497.9 secs av.it.: 9.7
|
|
thresh= 1.201E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-07
|
|
|
|
iter # 3 total cpu time : 499.4 secs av.it.: 8.9
|
|
thresh= 3.564E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.840E-11
|
|
|
|
iter # 4 total cpu time : 501.2 secs av.it.: 11.0
|
|
thresh= 9.402E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12
|
|
|
|
iter # 5 total cpu time : 502.9 secs av.it.: 9.9
|
|
thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 504.2 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.305E-06
|
|
|
|
iter # 2 total cpu time : 505.7 secs av.it.: 8.7
|
|
thresh= 2.303E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.758E-07
|
|
|
|
iter # 3 total cpu time : 507.2 secs av.it.: 8.5
|
|
thresh= 6.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.199E-11
|
|
|
|
iter # 4 total cpu time : 509.0 secs av.it.: 11.1
|
|
thresh= 7.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-12
|
|
|
|
iter # 5 total cpu time : 510.8 secs av.it.: 10.8
|
|
thresh= 1.006E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.387E-14
|
|
|
|
iter # 6 total cpu time : 512.5 secs av.it.: 10.3
|
|
thresh= 1.840E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.934E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 514.0 secs av.it.: 7.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.568E-07
|
|
|
|
iter # 2 total cpu time : 515.8 secs av.it.: 11.0
|
|
thresh= 9.782E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.932E-08
|
|
|
|
iter # 3 total cpu time : 517.6 secs av.it.: 10.9
|
|
thresh= 1.390E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.720E-10
|
|
|
|
iter # 4 total cpu time : 519.2 secs av.it.: 9.7
|
|
thresh= 3.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.796E-13
|
|
|
|
iter # 5 total cpu time : 521.0 secs av.it.: 10.7
|
|
thresh= 9.898E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.727E-14
|
|
|
|
iter # 6 total cpu time : 522.7 secs av.it.: 10.5
|
|
thresh= 1.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.444E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -0.577350269 0.000000000
|
|
2 0.500000000 0.288675135 0.000000000
|
|
3 -0.500000000 0.288675135 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 -0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 9.063819 [THz] = 302.336454 [cm-1]
|
|
freq ( 2) = 16.324556 [THz] = 544.528565 [cm-1]
|
|
freq ( 3) = 18.793443 [THz] = 626.881773 [cm-1]
|
|
freq ( 4) = 34.469572 [THz] = 1149.781161 [cm-1]
|
|
freq ( 5) = 37.283614 [THz] = 1243.647502 [cm-1]
|
|
freq ( 6) = 38.511632 [THz] = 1284.609773 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 302.3 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2 - 2) = 544.5 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3 - 3) = 626.9 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 4 - 4) = 1149.8 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 5 - 5) = 1243.6 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 6 - 6) = 1284.6 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.1250000 0.2165064 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 29 15432 5472 1081
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Max 169 88 31 15455 5478 1089
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Sum 673 349 121 61757 21901 4341
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Title:
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Phonon dispersions for BN
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (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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material density (g/cm^3) = 0.7004
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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 = 55.0000 Ry
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charge density cutoff = 440.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
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density = 0.70038 g/cm^3
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CELL_PARAMETERS (alat= 4.74190000)
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 4.300000000
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ATOMIC_POSITIONS
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B 0.000000000 0.288675135 0.000000000
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N 0.000000000 -0.288675135 0.000000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 4.300000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.232558 )
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PseudoPot. # 1 for B read from file:
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/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: BESSEL
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Using radial grid of 1059 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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PseudoPot. # 2 for N read from file:
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/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
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MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Shape of augmentation charge: PSQ
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Using radial grid of 1085 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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atomic species valence mass pseudopotential
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B 3.00 10.81000 B( 1.00)
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N 5.00 14.00674 N( 1.00)
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12 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 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
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2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
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number of k points= 288
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
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Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
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Estimated max dynamical RAM per process > 16.43 MB
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Estimated total dynamical RAM > 65.72 MB
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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The code is running with the 2D cutoff
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Please refer to:
|
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Sohier, T., Calandra, M., & Mauri, F. (2017),
|
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Density functional perturbation theory for gated two-dimensional heterostructu
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res:
|
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Theoretical developments and application to flexural phonons in graphene.
|
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Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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Check: negative/imaginary core charge= -0.000002 0.000000
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The potential is recalculated from file :
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/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
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negative rho (up, down): 1.316E-05 0.000E+00
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Starting wfc are 8 atomic wfcs
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Checking if some PAW data can be deallocated...
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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 = 17.9
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total cpu time spent up to now is 44.2 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): -5.8138
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Writing output data file bn.save
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Phonon dispersions for BN
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (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 = 55.0000 Ry
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charge density cut-off = 440.0000 Ry
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convergence threshold = 1.0E-15
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
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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 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 4.3000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 0.0000 0.2326 )
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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 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
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2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
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Computing dynamical matrix for
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q = ( 0.1250000 0.2165064 0.0000000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
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G cutoff = 125.3048 ( 5478 G-vectors) smooth grid: ( 24, 24,100)
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number of k points= 288
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PseudoPot. # 1 for B read from file:
|
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/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
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MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
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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PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
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MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
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, C_s (m) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -A' To be done
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Representation 2 1 modes -A' To be done
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Representation 3 1 modes -A' To be done
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Representation 4 1 modes -A' To be done
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Representation 5 1 modes -A'' To be done
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Representation 6 1 modes -A'' To be done
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Alpha used in Ewald sum = 2.8000
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negative rho (up, down): 1.316E-05 0.000E+00
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PHONON : 8m41.83s CPU 9m 1.02s 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 : 545.1 secs av.it.: 7.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.553E-06
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iter # 2 total cpu time : 550.7 secs av.it.: 11.7
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thresh= 1.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.593E-06
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iter # 3 total cpu time : 555.7 secs av.it.: 10.4
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thresh= 1.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.249E-08
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iter # 4 total cpu time : 561.2 secs av.it.: 11.4
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thresh= 1.118E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-09
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iter # 5 total cpu time : 566.7 secs av.it.: 11.5
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thresh= 4.679E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.487E-11
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iter # 6 total cpu time : 572.3 secs av.it.: 11.5
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thresh= 4.987E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.656E-13
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iter # 7 total cpu time : 577.7 secs av.it.: 11.3
|
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thresh= 6.824E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.106E-14
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iter # 8 total cpu time : 583.2 secs av.it.: 11.5
|
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thresh= 1.052E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.623E-16
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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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iter # 1 total cpu time : 587.2 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.480E-06
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iter # 2 total cpu time : 592.6 secs av.it.: 11.2
|
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thresh= 1.865E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.151E-06
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iter # 3 total cpu time : 597.7 secs av.it.: 10.5
|
|
thresh= 2.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.129E-08
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iter # 4 total cpu time : 602.8 secs av.it.: 10.5
|
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thresh= 2.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-09
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iter # 5 total cpu time : 608.2 secs av.it.: 11.2
|
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thresh= 3.810E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.180E-11
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iter # 6 total cpu time : 613.5 secs av.it.: 11.1
|
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thresh= 9.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.549E-13
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|
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iter # 7 total cpu time : 618.8 secs av.it.: 11.2
|
|
thresh= 5.049E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.730E-14
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|
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iter # 8 total cpu time : 624.1 secs av.it.: 11.1
|
|
thresh= 1.315E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.670E-17
|
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End of self-consistent calculation
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|
|
Convergence has been achieved
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|
|
Representation # 3 mode # 3
|
|
|
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Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 627.9 secs av.it.: 6.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.898E-06
|
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|
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iter # 2 total cpu time : 633.2 secs av.it.: 11.2
|
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thresh= 1.378E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.951E-06
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|
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iter # 3 total cpu time : 638.3 secs av.it.: 10.5
|
|
thresh= 1.397E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.899E-08
|
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|
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iter # 4 total cpu time : 643.5 secs av.it.: 10.7
|
|
thresh= 2.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-09
|
|
|
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iter # 5 total cpu time : 648.8 secs av.it.: 11.3
|
|
thresh= 4.935E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.353E-11
|
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|
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iter # 6 total cpu time : 654.0 secs av.it.: 11.2
|
|
thresh= 4.850E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.585E-13
|
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|
|
iter # 7 total cpu time : 659.2 secs av.it.: 11.2
|
|
thresh= 5.988E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.720E-15
|
|
|
|
iter # 8 total cpu time : 664.4 secs av.it.: 11.3
|
|
thresh= 8.786E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 668.6 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-05
|
|
|
|
iter # 2 total cpu time : 673.8 secs av.it.: 11.1
|
|
thresh= 5.340E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-05
|
|
|
|
iter # 3 total cpu time : 678.7 secs av.it.: 10.3
|
|
thresh= 6.322E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.955E-08
|
|
|
|
iter # 4 total cpu time : 684.4 secs av.it.: 12.1
|
|
thresh= 1.719E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-08
|
|
|
|
iter # 5 total cpu time : 689.7 secs av.it.: 11.2
|
|
thresh= 1.479E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-11
|
|
|
|
iter # 6 total cpu time : 695.0 secs av.it.: 10.8
|
|
thresh= 6.738E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.089E-12
|
|
|
|
iter # 7 total cpu time : 700.1 secs av.it.: 10.6
|
|
thresh= 1.445E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-14
|
|
|
|
iter # 8 total cpu time : 705.3 secs av.it.: 10.9
|
|
thresh= 1.195E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.168E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 709.3 secs av.it.: 6.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.319E-06
|
|
|
|
iter # 2 total cpu time : 714.3 secs av.it.: 10.2
|
|
thresh= 1.523E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.517E-07
|
|
|
|
iter # 3 total cpu time : 719.5 secs av.it.: 10.5
|
|
thresh= 5.017E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-08
|
|
|
|
iter # 4 total cpu time : 724.5 secs av.it.: 10.3
|
|
thresh= 1.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.236E-12
|
|
|
|
iter # 5 total cpu time : 729.7 secs av.it.: 10.7
|
|
thresh= 3.039E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.348E-14
|
|
|
|
iter # 6 total cpu time : 734.8 secs av.it.: 10.3
|
|
thresh= 2.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-15
|
|
|
|
iter # 7 total cpu time : 739.8 secs av.it.: 10.1
|
|
thresh= 3.182E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 744.1 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.665E-06
|
|
|
|
iter # 2 total cpu time : 749.4 secs av.it.: 11.0
|
|
thresh= 2.380E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-06
|
|
|
|
iter # 3 total cpu time : 754.5 secs av.it.: 10.5
|
|
thresh= 1.007E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-09
|
|
|
|
iter # 4 total cpu time : 759.6 secs av.it.: 10.3
|
|
thresh= 4.311E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-11
|
|
|
|
iter # 5 total cpu time : 764.8 secs av.it.: 10.6
|
|
thresh= 4.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-13
|
|
|
|
iter # 6 total cpu time : 769.6 secs av.it.: 9.8
|
|
thresh= 3.351E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.580E-15
|
|
|
|
iter # 7 total cpu time : 774.7 secs av.it.: 10.7
|
|
thresh= 3.975E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.545E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.125000000 0.216506351 0.000000000
|
|
2 -0.125000000 0.216506351 0.000000000
|
|
3 -0.125000000 -0.216506351 0.000000000
|
|
4 0.250000000 0.000000000 0.000000000
|
|
5 -0.250000000 0.000000000 0.000000000
|
|
6 0.125000000 -0.216506351 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.125000000 0.216506351 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 2.476612 [THz] = 82.610876 [cm-1]
|
|
freq ( 2) = 11.829128 [THz] = 394.577225 [cm-1]
|
|
freq ( 3) = 17.914426 [THz] = 597.560933 [cm-1]
|
|
freq ( 4) = 22.582156 [THz] = 753.259645 [cm-1]
|
|
freq ( 5) = 38.999947 [THz] = 1300.898196 [cm-1]
|
|
freq ( 6) = 44.867534 [THz] = 1496.619835 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 82.6 [cm-1] --> A''
|
|
freq ( 2 - 2) = 394.6 [cm-1] --> A'
|
|
freq ( 3 - 3) = 597.6 [cm-1] --> A'
|
|
freq ( 4 - 4) = 753.3 [cm-1] --> A''
|
|
freq ( 5 - 5) = 1300.9 [cm-1] --> A'
|
|
freq ( 6 - 6) = 1496.6 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.1250000 0.3608439 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1158
|
|
Max 169 88 31 15455 5478 1173
|
|
Sum 673 349 121 61757 21901 4653
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 288
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.43 MB
|
|
|
|
Estimated total dynamical RAM > 65.74 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.9
|
|
|
|
total cpu time spent up to now is 58.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.1250000 0.3608439 0.0000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 288
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 12m44.37s CPU 13m12.96s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 797.1 secs av.it.: 7.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.047E-07
|
|
|
|
iter # 2 total cpu time : 802.7 secs av.it.: 12.1
|
|
thresh= 8.970E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.479E-07
|
|
|
|
iter # 3 total cpu time : 808.1 secs av.it.: 11.2
|
|
thresh= 4.979E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.453E-08
|
|
|
|
iter # 4 total cpu time : 813.4 secs av.it.: 11.1
|
|
thresh= 1.858E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.651E-10
|
|
|
|
iter # 5 total cpu time : 819.0 secs av.it.: 11.9
|
|
thresh= 3.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.848E-11
|
|
|
|
iter # 6 total cpu time : 824.6 secs av.it.: 11.6
|
|
thresh= 9.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.884E-13
|
|
|
|
iter # 7 total cpu time : 829.9 secs av.it.: 11.1
|
|
thresh= 8.879E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.002E-14
|
|
|
|
iter # 8 total cpu time : 835.2 secs av.it.: 11.1
|
|
thresh= 1.415E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.209E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 839.3 secs av.it.: 7.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.440E-06
|
|
|
|
iter # 2 total cpu time : 844.7 secs av.it.: 11.4
|
|
thresh= 1.855E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.785E-06
|
|
|
|
iter # 3 total cpu time : 850.0 secs av.it.: 11.2
|
|
thresh= 1.669E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.053E-07
|
|
|
|
iter # 4 total cpu time : 855.3 secs av.it.: 10.9
|
|
thresh= 4.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.766E-09
|
|
|
|
iter # 5 total cpu time : 861.0 secs av.it.: 11.5
|
|
thresh= 6.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-10
|
|
|
|
iter # 6 total cpu time : 866.4 secs av.it.: 11.4
|
|
thresh= 1.032E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.820E-13
|
|
|
|
iter # 7 total cpu time : 871.8 secs av.it.: 11.2
|
|
thresh= 6.943E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-14
|
|
|
|
iter # 8 total cpu time : 877.1 secs av.it.: 11.3
|
|
thresh= 1.728E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.752E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 881.1 secs av.it.: 6.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-06
|
|
|
|
iter # 2 total cpu time : 886.4 secs av.it.: 11.2
|
|
thresh= 1.138E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.387E-07
|
|
|
|
iter # 3 total cpu time : 891.7 secs av.it.: 11.3
|
|
thresh= 7.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-07
|
|
|
|
iter # 4 total cpu time : 897.2 secs av.it.: 11.0
|
|
thresh= 4.002E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.169E-09
|
|
|
|
iter # 5 total cpu time : 902.9 secs av.it.: 11.7
|
|
thresh= 4.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.424E-11
|
|
|
|
iter # 6 total cpu time : 908.7 secs av.it.: 11.8
|
|
thresh= 7.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.687E-13
|
|
|
|
iter # 7 total cpu time : 914.2 secs av.it.: 11.3
|
|
thresh= 7.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-14
|
|
|
|
iter # 8 total cpu time : 919.7 secs av.it.: 11.0
|
|
thresh= 1.611E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.290E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 924.1 secs av.it.: 8.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-05
|
|
|
|
iter # 2 total cpu time : 929.7 secs av.it.: 11.4
|
|
thresh= 3.694E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.535E-05
|
|
|
|
iter # 3 total cpu time : 935.0 secs av.it.: 10.8
|
|
thresh= 3.918E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.397E-08
|
|
|
|
iter # 4 total cpu time : 940.6 secs av.it.: 11.9
|
|
thresh= 2.529E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.450E-09
|
|
|
|
iter # 5 total cpu time : 946.1 secs av.it.: 11.3
|
|
thresh= 9.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.125E-11
|
|
|
|
iter # 6 total cpu time : 951.7 secs av.it.: 11.2
|
|
thresh= 7.826E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.521E-12
|
|
|
|
iter # 7 total cpu time : 957.2 secs av.it.: 11.2
|
|
thresh= 1.588E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.830E-14
|
|
|
|
iter # 8 total cpu time : 962.7 secs av.it.: 11.3
|
|
thresh= 1.957E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.799E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 966.7 secs av.it.: 6.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.937E-06
|
|
|
|
iter # 2 total cpu time : 971.7 secs av.it.: 9.9
|
|
thresh= 1.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-07
|
|
|
|
iter # 3 total cpu time : 976.5 secs av.it.: 9.8
|
|
thresh= 5.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.132E-09
|
|
|
|
iter # 4 total cpu time : 981.7 secs av.it.: 11.0
|
|
thresh= 4.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.680E-12
|
|
|
|
iter # 5 total cpu time : 987.0 secs av.it.: 11.0
|
|
thresh= 1.637E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.589E-14
|
|
|
|
iter # 6 total cpu time : 992.1 secs av.it.: 10.6
|
|
thresh= 1.894E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 996.4 secs av.it.: 7.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-06
|
|
|
|
iter # 2 total cpu time : 1001.7 secs av.it.: 11.3
|
|
thresh= 1.372E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.805E-08
|
|
|
|
iter # 3 total cpu time : 1006.8 secs av.it.: 11.1
|
|
thresh= 3.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.913E-10
|
|
|
|
iter # 4 total cpu time : 1010.6 secs av.it.: 10.4
|
|
thresh= 2.432E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.424E-12
|
|
|
|
iter # 5 total cpu time : 1015.4 secs av.it.: 10.8
|
|
thresh= 2.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.980E-14
|
|
|
|
iter # 6 total cpu time : 1020.3 secs av.it.: 10.4
|
|
thresh= 2.232E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.125000000 0.360843918 0.000000000
|
|
2 -0.125000000 0.360843918 0.000000000
|
|
3 -0.250000000 -0.288675135 0.000000000
|
|
4 0.375000000 -0.072168784 0.000000000
|
|
5 -0.375000000 -0.072168784 0.000000000
|
|
6 0.250000000 -0.288675135 0.000000000
|
|
In addition there is the -q list:
|
|
1 -0.125000000 -0.360843918 0.000000000
|
|
2 0.125000000 -0.360843918 0.000000000
|
|
3 0.250000000 0.288675135 0.000000000
|
|
4 -0.375000000 0.072168784 0.000000000
|
|
5 0.375000000 0.072168784 0.000000000
|
|
6 -0.250000000 0.288675135 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.125000000 0.360843918 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.508775 [THz] = 183.752959 [cm-1]
|
|
freq ( 2) = 16.546000 [THz] = 551.915141 [cm-1]
|
|
freq ( 3) = 20.906780 [THz] = 697.375120 [cm-1]
|
|
freq ( 4) = 25.516590 [THz] = 851.141811 [cm-1]
|
|
freq ( 5) = 38.017912 [THz] = 1268.141044 [cm-1]
|
|
freq ( 6) = 42.621795 [THz] = 1421.710063 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 183.8 [cm-1] --> A''
|
|
freq ( 2 - 2) = 551.9 [cm-1] --> A'
|
|
freq ( 3 - 3) = 697.4 [cm-1] --> A''
|
|
freq ( 4 - 4) = 851.1 [cm-1] --> A'
|
|
freq ( 5 - 5) = 1268.1 [cm-1] --> A'
|
|
freq ( 6 - 6) = 1421.7 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.1250000 0.5051815 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1206
|
|
Max 169 88 31 15455 5478 1225
|
|
Sum 673 349 121 61757 21901 4847
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 288
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.44 MB
|
|
|
|
Estimated total dynamical RAM > 65.77 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.9
|
|
|
|
total cpu time spent up to now is 71.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.1250000 0.5051815 0.0000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 288
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 16m38.78s CPU 17m15.80s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1039.8 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-06
|
|
|
|
iter # 2 total cpu time : 1045.3 secs av.it.: 12.0
|
|
thresh= 1.123E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-07
|
|
|
|
iter # 3 total cpu time : 1050.6 secs av.it.: 11.4
|
|
thresh= 5.919E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-08
|
|
|
|
iter # 4 total cpu time : 1054.9 secs av.it.: 11.3
|
|
thresh= 1.194E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.810E-10
|
|
|
|
iter # 5 total cpu time : 1060.4 secs av.it.: 12.0
|
|
thresh= 1.952E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-10
|
|
|
|
iter # 6 total cpu time : 1065.8 secs av.it.: 11.6
|
|
thresh= 1.237E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.533E-12
|
|
|
|
iter # 7 total cpu time : 1071.2 secs av.it.: 11.5
|
|
thresh= 1.591E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.453E-14
|
|
|
|
iter # 8 total cpu time : 1076.3 secs av.it.: 11.0
|
|
thresh= 1.205E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.515E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1080.3 secs av.it.: 7.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.852E-06
|
|
|
|
iter # 2 total cpu time : 1085.6 secs av.it.: 11.4
|
|
thresh= 1.963E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.463E-06
|
|
|
|
iter # 3 total cpu time : 1091.0 secs av.it.: 11.6
|
|
thresh= 1.210E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.545E-07
|
|
|
|
iter # 4 total cpu time : 1096.2 secs av.it.: 11.3
|
|
thresh= 6.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.784E-09
|
|
|
|
iter # 5 total cpu time : 1100.4 secs av.it.: 11.4
|
|
thresh= 8.236E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.255E-10
|
|
|
|
iter # 6 total cpu time : 1104.6 secs av.it.: 11.8
|
|
thresh= 1.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.990E-13
|
|
|
|
iter # 7 total cpu time : 1108.7 secs av.it.: 11.3
|
|
thresh= 7.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.408E-14
|
|
|
|
iter # 8 total cpu time : 1112.5 secs av.it.: 11.3
|
|
thresh= 2.531E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.198E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1115.3 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.509E-06
|
|
|
|
iter # 2 total cpu time : 1119.1 secs av.it.: 10.9
|
|
thresh= 1.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.034E-07
|
|
|
|
iter # 3 total cpu time : 1123.2 secs av.it.: 11.8
|
|
thresh= 4.510E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.618E-07
|
|
|
|
iter # 4 total cpu time : 1127.2 secs av.it.: 11.3
|
|
thresh= 4.023E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-09
|
|
|
|
iter # 5 total cpu time : 1131.4 secs av.it.: 11.8
|
|
thresh= 4.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.746E-11
|
|
|
|
iter # 6 total cpu time : 1135.5 secs av.it.: 11.9
|
|
thresh= 9.872E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.037E-13
|
|
|
|
iter # 7 total cpu time : 1139.5 secs av.it.: 11.4
|
|
thresh= 9.507E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.571E-14
|
|
|
|
iter # 8 total cpu time : 1143.4 secs av.it.: 10.9
|
|
thresh= 1.890E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.460E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1147.6 secs av.it.: 7.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.825E-06
|
|
|
|
iter # 2 total cpu time : 1153.1 secs av.it.: 11.7
|
|
thresh= 2.613E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.122E-06
|
|
|
|
iter # 3 total cpu time : 1158.3 secs av.it.: 11.3
|
|
thresh= 2.030E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.502E-08
|
|
|
|
iter # 4 total cpu time : 1163.7 secs av.it.: 11.7
|
|
thresh= 1.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.314E-09
|
|
|
|
iter # 5 total cpu time : 1169.1 secs av.it.: 11.5
|
|
thresh= 6.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.974E-11
|
|
|
|
iter # 6 total cpu time : 1174.4 secs av.it.: 11.5
|
|
thresh= 7.053E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-12
|
|
|
|
iter # 7 total cpu time : 1179.7 secs av.it.: 11.5
|
|
thresh= 1.288E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-14
|
|
|
|
iter # 8 total cpu time : 1185.1 secs av.it.: 11.6
|
|
thresh= 1.419E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.050E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1188.8 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.547E-06
|
|
|
|
iter # 2 total cpu time : 1193.3 secs av.it.: 9.1
|
|
thresh= 2.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.079E-07
|
|
|
|
iter # 3 total cpu time : 1197.6 secs av.it.: 8.9
|
|
thresh= 6.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.656E-11
|
|
|
|
iter # 4 total cpu time : 1202.9 secs av.it.: 11.3
|
|
thresh= 8.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-12
|
|
|
|
iter # 5 total cpu time : 1208.0 secs av.it.: 10.9
|
|
thresh= 1.060E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.389E-14
|
|
|
|
iter # 6 total cpu time : 1213.0 secs av.it.: 10.5
|
|
thresh= 1.841E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.346E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1217.1 secs av.it.: 7.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.453E-07
|
|
|
|
iter # 2 total cpu time : 1221.7 secs av.it.: 11.3
|
|
thresh= 9.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.722E-08
|
|
|
|
iter # 3 total cpu time : 1225.7 secs av.it.: 11.2
|
|
thresh= 1.312E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.701E-10
|
|
|
|
iter # 4 total cpu time : 1229.4 secs av.it.: 10.2
|
|
thresh= 2.168E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.189E-12
|
|
|
|
iter # 5 total cpu time : 1233.2 secs av.it.: 10.8
|
|
thresh= 1.090E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.001E-14
|
|
|
|
iter # 6 total cpu time : 1237.1 secs av.it.: 10.8
|
|
thresh= 1.732E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.125000000 0.505181486 0.000000000
|
|
2 -0.125000000 0.505181486 0.000000000
|
|
3 -0.375000000 -0.360843918 0.000000000
|
|
4 0.500000000 -0.144337567 0.000000000
|
|
5 -0.500000000 -0.144337567 0.000000000
|
|
6 0.375000000 -0.360843918 0.000000000
|
|
In addition there is the -q list:
|
|
1 -0.125000000 -0.505181486 0.000000000
|
|
2 0.125000000 -0.505181486 0.000000000
|
|
3 0.375000000 0.360843918 0.000000000
|
|
4 -0.500000000 0.144337567 0.000000000
|
|
5 0.500000000 0.144337567 0.000000000
|
|
6 -0.375000000 0.360843918 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.125000000 0.505181486 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 8.481405 [THz] = 282.909228 [cm-1]
|
|
freq ( 2) = 18.820390 [THz] = 627.780620 [cm-1]
|
|
freq ( 3) = 18.942441 [THz] = 631.851814 [cm-1]
|
|
freq ( 4) = 32.081582 [THz] = 1070.126398 [cm-1]
|
|
freq ( 5) = 37.460261 [THz] = 1249.539822 [cm-1]
|
|
freq ( 6) = 39.000160 [THz] = 1300.905303 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 282.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 627.8 [cm-1] --> A'
|
|
freq ( 3 - 3) = 631.9 [cm-1] --> A''
|
|
freq ( 4 - 4) = 1070.1 [cm-1] --> A'
|
|
freq ( 5 - 5) = 1249.5 [cm-1] --> A'
|
|
freq ( 6 - 6) = 1300.9 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.2500000 0.4330127 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1202
|
|
Max 169 88 31 15455 5478 1221
|
|
Sum 673 349 121 61757 21901 4835
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 288
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.44 MB
|
|
|
|
Estimated total dynamical RAM > 65.76 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.9
|
|
|
|
total cpu time spent up to now is 81.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.2500000 0.4330127 0.0000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 288
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 20m 5.01s CPU 20m51.20s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1254.2 secs av.it.: 7.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-06
|
|
|
|
iter # 2 total cpu time : 1258.4 secs av.it.: 12.0
|
|
thresh= 1.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.396E-07
|
|
|
|
iter # 3 total cpu time : 1262.4 secs av.it.: 11.4
|
|
thresh= 6.630E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.504E-08
|
|
|
|
iter # 4 total cpu time : 1266.5 secs av.it.: 11.5
|
|
thresh= 1.582E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.500E-09
|
|
|
|
iter # 5 total cpu time : 1270.6 secs av.it.: 11.7
|
|
thresh= 3.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.787E-11
|
|
|
|
iter # 6 total cpu time : 1274.7 secs av.it.: 11.6
|
|
thresh= 9.893E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.770E-13
|
|
|
|
iter # 7 total cpu time : 1279.5 secs av.it.: 11.1
|
|
thresh= 9.884E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.023E-14
|
|
|
|
iter # 8 total cpu time : 1284.8 secs av.it.: 11.3
|
|
thresh= 1.422E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1288.8 secs av.it.: 7.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.152E-06
|
|
|
|
iter # 2 total cpu time : 1294.1 secs av.it.: 11.4
|
|
thresh= 1.776E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.272E-06
|
|
|
|
iter # 3 total cpu time : 1299.4 secs av.it.: 11.5
|
|
thresh= 1.128E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.766E-07
|
|
|
|
iter # 4 total cpu time : 1304.6 secs av.it.: 11.2
|
|
thresh= 6.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-09
|
|
|
|
iter # 5 total cpu time : 1309.2 secs av.it.: 11.7
|
|
thresh= 4.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.334E-11
|
|
|
|
iter # 6 total cpu time : 1313.2 secs av.it.: 11.7
|
|
thresh= 8.564E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.445E-12
|
|
|
|
iter # 7 total cpu time : 1317.4 secs av.it.: 11.3
|
|
thresh= 1.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.776E-14
|
|
|
|
iter # 8 total cpu time : 1322.6 secs av.it.: 11.1
|
|
thresh= 2.603E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.472E-15
|
|
|
|
iter # 9 total cpu time : 1327.8 secs av.it.: 11.4
|
|
thresh= 3.836E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.117E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1331.7 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.037E-06
|
|
|
|
iter # 2 total cpu time : 1337.0 secs av.it.: 11.3
|
|
thresh= 1.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.398E-07
|
|
|
|
iter # 3 total cpu time : 1342.4 secs av.it.: 11.7
|
|
thresh= 7.347E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.899E-07
|
|
|
|
iter # 4 total cpu time : 1347.6 secs av.it.: 11.3
|
|
thresh= 5.384E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.693E-09
|
|
|
|
iter # 5 total cpu time : 1353.0 secs av.it.: 11.6
|
|
thresh= 6.850E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.824E-11
|
|
|
|
iter # 6 total cpu time : 1358.4 secs av.it.: 11.8
|
|
thresh= 9.912E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.962E-13
|
|
|
|
iter # 7 total cpu time : 1363.6 secs av.it.: 11.2
|
|
thresh= 9.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.144E-14
|
|
|
|
iter # 8 total cpu time : 1368.8 secs av.it.: 11.0
|
|
thresh= 2.268E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.759E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1373.0 secs av.it.: 8.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.584E-06
|
|
|
|
iter # 2 total cpu time : 1378.4 secs av.it.: 11.7
|
|
thresh= 2.566E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.232E-06
|
|
|
|
iter # 3 total cpu time : 1383.6 secs av.it.: 11.3
|
|
thresh= 2.057E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.338E-08
|
|
|
|
iter # 4 total cpu time : 1387.7 secs av.it.: 11.7
|
|
thresh= 2.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.700E-09
|
|
|
|
iter # 5 total cpu time : 1391.8 secs av.it.: 11.5
|
|
thresh= 6.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.950E-11
|
|
|
|
iter # 6 total cpu time : 1395.8 secs av.it.: 11.5
|
|
thresh= 8.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.366E-12
|
|
|
|
iter # 7 total cpu time : 1399.8 secs av.it.: 11.5
|
|
thresh= 1.538E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.818E-14
|
|
|
|
iter # 8 total cpu time : 1403.9 secs av.it.: 11.7
|
|
thresh= 1.954E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.267E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1406.7 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.269E-06
|
|
|
|
iter # 2 total cpu time : 1410.5 secs av.it.: 9.1
|
|
thresh= 2.066E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.828E-07
|
|
|
|
iter # 3 total cpu time : 1414.9 secs av.it.: 8.8
|
|
thresh= 6.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.623E-11
|
|
|
|
iter # 4 total cpu time : 1420.1 secs av.it.: 11.2
|
|
thresh= 9.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-12
|
|
|
|
iter # 5 total cpu time : 1425.3 secs av.it.: 10.9
|
|
thresh= 1.089E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.242E-14
|
|
|
|
iter # 6 total cpu time : 1430.2 secs av.it.: 10.5
|
|
thresh= 1.801E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.961E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1434.3 secs av.it.: 7.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-07
|
|
|
|
iter # 2 total cpu time : 1439.6 secs av.it.: 11.3
|
|
thresh= 9.907E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-08
|
|
|
|
iter # 3 total cpu time : 1444.9 secs av.it.: 11.2
|
|
thresh= 1.382E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.732E-10
|
|
|
|
iter # 4 total cpu time : 1449.8 secs av.it.: 10.2
|
|
thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-12
|
|
|
|
iter # 5 total cpu time : 1454.4 secs av.it.: 10.8
|
|
thresh= 1.142E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.188E-14
|
|
|
|
iter # 6 total cpu time : 1457.3 secs av.it.: 10.8
|
|
thresh= 1.785E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.250000000 0.433012702 0.000000000
|
|
2 -0.250000000 0.433012702 0.000000000
|
|
3 -0.250000000 -0.433012702 0.000000000
|
|
4 0.500000000 0.000000000 0.000000000
|
|
5 -0.500000000 0.000000000 0.000000000
|
|
6 0.250000000 -0.433012702 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.250000000 0.433012702 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 7.885603 [THz] = 263.035394 [cm-1]
|
|
freq ( 2) = 19.074108 [THz] = 636.243745 [cm-1]
|
|
freq ( 3) = 22.066814 [THz] = 736.069671 [cm-1]
|
|
freq ( 4) = 29.121501 [THz] = 971.388711 [cm-1]
|
|
freq ( 5) = 37.592979 [THz] = 1253.966813 [cm-1]
|
|
freq ( 6) = 39.195715 [THz] = 1307.428330 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 263.0 [cm-1] --> A''
|
|
freq ( 2 - 2) = 636.2 [cm-1] --> A''
|
|
freq ( 3 - 3) = 736.1 [cm-1] --> A'
|
|
freq ( 4 - 4) = 971.4 [cm-1] --> A'
|
|
freq ( 5 - 5) = 1254.0 [cm-1] --> A'
|
|
freq ( 6 - 6) = 1307.4 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.2500000 0.5773503 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 168 86 30 15432 5472 1250
|
|
Max 169 88 31 15455 5478 1271
|
|
Sum 673 349 121 61757 21901 5027
|
|
|
|
|
|
Title:
|
|
Phonon dispersions for BN
|
|
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
material density (g/cm^3) = 0.7004
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 55.0000 Ry
|
|
charge density cutoff = 440.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
new unit-cell volume = 397.06011 a.u.^3 ( 58.83824 Ang^3 )
|
|
density = 0.70038 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 4.74190000)
|
|
1.000000000 0.000000000 0.000000000
|
|
-0.500000000 0.866025404 0.000000000
|
|
0.000000000 0.000000000 4.300000000
|
|
|
|
ATOMIC_POSITIONS
|
|
B 0.000000000 0.288675135 0.000000000
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( -0.500000 0.866025 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 4.300000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.577350 0.000000 )
|
|
b(2) = ( 0.000000 1.154701 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.232558 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B( 1.00)
|
|
N 5.00 14.00674 N( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.2886751 0.0000000 )
|
|
2 N tau( 2) = ( 0.0000000 -0.2886751 0.0000000 )
|
|
|
|
number of k points= 288
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 61757 G-vectors FFT dimensions: ( 32, 32, 144)
|
|
|
|
Smooth grid: 21901 G-vectors FFT dimensions: ( 24, 24, 100)
|
|
|
|
Estimated max dynamical RAM per process > 16.45 MB
|
|
|
|
Estimated total dynamical RAM > 65.78 MB
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
The code is running with the 2D cutoff
|
|
Please refer to:
|
|
Sohier, T., Calandra, M., & Mauri, F. (2017),
|
|
Density functional perturbation theory for gated two-dimensional heterostructu
|
|
res:
|
|
Theoretical developments and application to flexural phonons in graphene.
|
|
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
|
|
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
|
|
|
|
Check: negative/imaginary core charge= -0.000002 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/home/paulatto/espresso/tempdir/_ph0/bn.save/charge-density.dat
|
|
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
Starting wfc are 8 atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 17.9
|
|
|
|
total cpu time spent up to now is 90.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): -5.8138
|
|
|
|
Writing output data file bn.save
|
|
|
|
Phonon dispersions for BN
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 55.0000 Ry
|
|
charge density cut-off = 440.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( 0.00000 0.28868 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.00000 -0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.2500000 0.5773503 0.0000000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 250.6096 ( 15455 G-vectors) FFT grid: ( 32, 32,144)
|
|
G cutoff = 125.3048 ( 5472 G-vectors) smooth grid: ( 24, 24,100)
|
|
number of k points= 288
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
/home/paulatto/espresso/pseudo/B.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 92fadd7fada9510bd105ea601c5e9511
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
/home/paulatto/espresso/pseudo/N.pbe-n-kjpaw_psl.0.1.UPF
|
|
MD5 check sum: 51b9062c40abfbed4b0465f1412b4c8b
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.8000
|
|
|
|
negative rho (up, down): 1.316E-05 0.000E+00
|
|
PHONON : 23m32.31s CPU 24m27.83s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1470.2 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.354E-06
|
|
|
|
iter # 2 total cpu time : 1473.4 secs av.it.: 11.9
|
|
thresh= 1.534E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.535E-07
|
|
|
|
iter # 3 total cpu time : 1476.5 secs av.it.: 11.5
|
|
thresh= 8.084E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-08
|
|
|
|
iter # 4 total cpu time : 1479.7 secs av.it.: 11.9
|
|
thresh= 1.128E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.358E-09
|
|
|
|
iter # 5 total cpu time : 1482.8 secs av.it.: 11.7
|
|
thresh= 3.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E-10
|
|
|
|
iter # 6 total cpu time : 1485.9 secs av.it.: 11.6
|
|
thresh= 1.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-12
|
|
|
|
iter # 7 total cpu time : 1489.0 secs av.it.: 11.3
|
|
thresh= 1.144E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.202E-14
|
|
|
|
iter # 8 total cpu time : 1492.1 secs av.it.: 11.4
|
|
thresh= 1.484E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.432E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1494.4 secs av.it.: 7.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.267E-06
|
|
|
|
iter # 2 total cpu time : 1497.4 secs av.it.: 11.2
|
|
thresh= 2.066E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-06
|
|
|
|
iter # 3 total cpu time : 1500.6 secs av.it.: 11.7
|
|
thresh= 1.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.287E-07
|
|
|
|
iter # 4 total cpu time : 1503.7 secs av.it.: 11.3
|
|
thresh= 7.929E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-09
|
|
|
|
iter # 5 total cpu time : 1506.8 secs av.it.: 11.8
|
|
thresh= 5.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.209E-11
|
|
|
|
iter # 6 total cpu time : 1510.0 secs av.it.: 11.8
|
|
thresh= 8.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.412E-12
|
|
|
|
iter # 7 total cpu time : 1513.0 secs av.it.: 11.2
|
|
thresh= 1.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.461E-14
|
|
|
|
iter # 8 total cpu time : 1516.0 secs av.it.: 11.1
|
|
thresh= 2.909E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.673E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1518.3 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.381E-06
|
|
|
|
iter # 2 total cpu time : 1521.3 secs av.it.: 11.1
|
|
thresh= 1.543E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.858E-07
|
|
|
|
iter # 3 total cpu time : 1524.4 secs av.it.: 11.9
|
|
thresh= 6.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-07
|
|
|
|
iter # 4 total cpu time : 1527.5 secs av.it.: 11.3
|
|
thresh= 5.793E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-09
|
|
|
|
iter # 5 total cpu time : 1530.6 secs av.it.: 11.8
|
|
thresh= 5.237E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.243E-11
|
|
|
|
iter # 6 total cpu time : 1533.8 secs av.it.: 11.8
|
|
thresh= 7.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.391E-12
|
|
|
|
iter # 7 total cpu time : 1536.9 secs av.it.: 11.4
|
|
thresh= 1.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.489E-14
|
|
|
|
iter # 8 total cpu time : 1539.9 secs av.it.: 10.9
|
|
thresh= 2.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.205E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1542.3 secs av.it.: 7.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.938E-06
|
|
|
|
iter # 2 total cpu time : 1545.5 secs av.it.: 11.9
|
|
thresh= 1.985E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.341E-06
|
|
|
|
iter # 3 total cpu time : 1548.5 secs av.it.: 11.5
|
|
thresh= 1.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.454E-09
|
|
|
|
iter # 4 total cpu time : 1551.7 secs av.it.: 11.9
|
|
thresh= 8.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.615E-10
|
|
|
|
iter # 5 total cpu time : 1554.9 secs av.it.: 12.0
|
|
thresh= 2.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.828E-10
|
|
|
|
iter # 6 total cpu time : 1558.1 secs av.it.: 11.5
|
|
thresh= 1.682E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.413E-13
|
|
|
|
iter # 7 total cpu time : 1561.2 secs av.it.: 11.4
|
|
thresh= 8.610E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.215E-14
|
|
|
|
iter # 8 total cpu time : 1564.4 secs av.it.: 11.6
|
|
thresh= 1.488E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.805E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1566.6 secs av.it.: 6.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.203E-06
|
|
|
|
iter # 2 total cpu time : 1569.1 secs av.it.: 8.5
|
|
thresh= 2.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.572E-07
|
|
|
|
iter # 3 total cpu time : 1571.5 secs av.it.: 8.3
|
|
thresh= 7.465E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-11
|
|
|
|
iter # 4 total cpu time : 1574.5 secs av.it.: 11.3
|
|
thresh= 4.045E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.317E-13
|
|
|
|
iter # 5 total cpu time : 1577.5 secs av.it.: 11.0
|
|
thresh= 7.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.761E-14
|
|
|
|
iter # 6 total cpu time : 1580.4 secs av.it.: 10.5
|
|
thresh= 1.662E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.508E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1582.8 secs av.it.: 7.4
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.574E-07
|
|
|
|
iter # 2 total cpu time : 1585.9 secs av.it.: 11.3
|
|
thresh= 8.703E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-08
|
|
|
|
iter # 3 total cpu time : 1588.9 secs av.it.: 11.2
|
|
thresh= 1.004E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.722E-10
|
|
|
|
iter # 4 total cpu time : 1591.7 secs av.it.: 10.1
|
|
thresh= 2.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.785E-13
|
|
|
|
iter # 5 total cpu time : 1594.7 secs av.it.: 10.9
|
|
thresh= 9.373E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.963E-15
|
|
|
|
iter # 6 total cpu time : 1597.6 secs av.it.: 11.0
|
|
thresh= 9.982E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.163E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.250000000 0.577350269 0.000000000
|
|
2 -0.250000000 0.577350269 0.000000000
|
|
3 -0.375000000 -0.505181486 0.000000000
|
|
4 0.625000000 -0.072168784 0.000000000
|
|
5 -0.625000000 -0.072168784 0.000000000
|
|
6 0.375000000 -0.505181486 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.250000000 0.577350269 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 9.120827 [THz] = 304.238039 [cm-1]
|
|
freq ( 2) = 17.958197 [THz] = 599.020971 [cm-1]
|
|
freq ( 3) = 24.230218 [THz] = 808.233062 [cm-1]
|
|
freq ( 4) = 32.076990 [THz] = 1069.973214 [cm-1]
|
|
freq ( 5) = 35.834938 [THz] = 1195.324865 [cm-1]
|
|
freq ( 6) = 37.677932 [THz] = 1256.800515 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 304.2 [cm-1] --> A''
|
|
freq ( 2 - 2) = 599.0 [cm-1] --> A''
|
|
freq ( 3 - 3) = 808.2 [cm-1] --> A'
|
|
freq ( 4 - 4) = 1070.0 [cm-1] --> A'
|
|
freq ( 5 - 5) = 1195.3 [cm-1] --> A'
|
|
freq ( 6 - 6) = 1256.8 [cm-1] --> A'
|
|
|
|
init_run : 5.36s CPU 5.63s WALL ( 9 calls)
|
|
electrons : 80.98s CPU 84.30s WALL ( 9 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
potinit : 0.54s CPU 0.81s WALL ( 9 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 80.98s CPU 84.30s WALL ( 9 calls)
|
|
v_of_rho : 0.23s CPU 0.23s WALL ( 10 calls)
|
|
newd : 0.20s CPU 0.20s WALL ( 10 calls)
|
|
PAW_pot : 0.24s CPU 0.24s WALL ( 10 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 11.17s CPU 11.88s WALL ( 56254 calls)
|
|
cegterg : 71.53s CPU 74.42s WALL ( 1994 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 996.94s CPU 1037.68s WALL ( 595003 calls)
|
|
s_psi : 47.74s CPU 50.04s WALL ( 1194921 calls)
|
|
g_psi : 0.56s CPU 0.58s WALL ( 35634 calls)
|
|
cdiaghg : 2.85s CPU 2.98s WALL ( 37628 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 992.05s CPU 1032.52s WALL ( 595003 calls)
|
|
h_psi:calbec : 48.22s CPU 49.97s WALL ( 595003 calls)
|
|
vloc_psi : 915.85s CPU 953.36s WALL ( 595003 calls)
|
|
add_vuspsi : 24.08s CPU 25.22s WALL ( 595003 calls)
|
|
|
|
General routines
|
|
calbec : 92.25s CPU 96.12s WALL ( 1289558 calls)
|
|
fft : 11.75s CPU 11.92s WALL ( 8535 calls)
|
|
ffts : 2.38s CPU 2.52s WALL ( 7582 calls)
|
|
fftw : 939.34s CPU 979.87s WALL ( 4873008 calls)
|
|
interpolate : 1.16s CPU 1.32s WALL ( 964 calls)
|
|
davcio : 5.83s CPU 6.48s WALL ( 235279 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 101.48s CPU 105.77s WALL ( 4889125 calls)
|
|
fft_scatt_yz : 371.82s CPU 386.77s WALL ( 4889125 calls)
|
|
|
|
PHONON : 25m34.82s CPU 26m37.73s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.60s CPU 0.60s WALL ( 10 calls)
|
|
phq_init : 28.73s CPU 29.18s WALL ( 10 calls)
|
|
|
|
phq_init : 28.73s CPU 29.18s WALL ( 10 calls)
|
|
set_drhoc : 9.97s CPU 9.98s WALL ( 30 calls)
|
|
init_vloc : 0.49s CPU 0.50s WALL ( 10 calls)
|
|
init_us_1 : 1.37s CPU 1.37s WALL ( 10 calls)
|
|
newd : 0.20s CPU 0.20s WALL ( 10 calls)
|
|
dvanqq : 1.91s CPU 1.91s WALL ( 10 calls)
|
|
drho : 10.35s CPU 10.70s WALL ( 10 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 8.92s CPU 8.97s WALL ( 10 calls)
|
|
phqscf : 1396.68s CPU 1454.63s WALL ( 10 calls)
|
|
dynmatrix : 0.02s CPU 0.07s WALL ( 10 calls)
|
|
|
|
phqscf : 1396.68s CPU 1454.63s WALL ( 10 calls)
|
|
solve_linter : 1392.42s CPU 1450.09s WALL ( 58 calls)
|
|
drhodv : 3.65s CPU 3.79s WALL ( 58 calls)
|
|
|
|
dynmat0 : 8.92s CPU 8.97s WALL ( 10 calls)
|
|
dynmat_us : 0.90s CPU 0.93s WALL ( 10 calls)
|
|
d2ionq : 0.06s CPU 0.06s WALL ( 10 calls)
|
|
dynmatcc : 7.42s CPU 7.42s WALL ( 10 calls)
|
|
|
|
dynmat_us : 0.90s CPU 0.93s WALL ( 10 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
phqscf : 1396.68s CPU 1454.63s WALL ( 10 calls)
|
|
solve_linter : 1392.42s CPU 1450.09s WALL ( 58 calls)
|
|
|
|
solve_linter : 1392.42s CPU 1450.09s WALL ( 58 calls)
|
|
dvqpsi_us : 14.49s CPU 15.19s WALL ( 6210 calls)
|
|
ortho : 9.30s CPU 9.75s WALL ( 44480 calls)
|
|
cgsolve : 1104.30s CPU 1149.40s WALL ( 44480 calls)
|
|
incdrhoscf : 86.89s CPU 91.97s WALL ( 44480 calls)
|
|
addusddens : 12.25s CPU 12.31s WALL ( 467 calls)
|
|
vpsifft : 64.83s CPU 68.59s WALL ( 37928 calls)
|
|
dv_of_drho : 8.54s CPU 8.58s WALL ( 444 calls)
|
|
mix_pot : 1.52s CPU 2.12s WALL ( 416 calls)
|
|
psymdvscf : 14.80s CPU 14.89s WALL ( 409 calls)
|
|
newdq : 10.95s CPU 10.98s WALL ( 416 calls)
|
|
adddvscf : 2.01s CPU 2.12s WALL ( 38270 calls)
|
|
drhodvus : 0.04s CPU 0.09s WALL ( 58 calls)
|
|
|
|
dvqpsi_us : 14.49s CPU 15.19s WALL ( 6210 calls)
|
|
dvqpsi_us_on : 1.10s CPU 1.14s WALL ( 6210 calls)
|
|
|
|
cgsolve : 1104.30s CPU 1149.40s WALL ( 44480 calls)
|
|
ch_psi : 1068.22s CPU 1111.66s WALL ( 555381 calls)
|
|
|
|
ch_psi : 1068.22s CPU 1111.66s WALL ( 555381 calls)
|
|
h_psi : 996.94s CPU 1037.68s WALL ( 595003 calls)
|
|
last : 103.00s CPU 107.19s WALL ( 555381 calls)
|
|
|
|
h_psi : 996.94s CPU 1037.68s WALL ( 595003 calls)
|
|
add_vuspsi : 24.08s CPU 25.22s WALL ( 595003 calls)
|
|
|
|
incdrhoscf : 86.89s CPU 91.97s WALL ( 44480 calls)
|
|
addusdbec : 5.74s CPU 6.01s WALL ( 50576 calls)
|
|
|
|
drhodvus : 0.04s CPU 0.09s WALL ( 58 calls)
|
|
|
|
General routines
|
|
calbec : 92.25s CPU 96.12s WALL ( 1289558 calls)
|
|
fft : 11.75s CPU 11.92s WALL ( 8535 calls)
|
|
ffts : 2.38s CPU 2.52s WALL ( 7582 calls)
|
|
fftw : 939.34s CPU 979.87s WALL ( 4873008 calls)
|
|
davcio : 5.83s CPU 6.48s WALL ( 235279 calls)
|
|
write_rec : 0.71s CPU 1.50s WALL ( 474 calls)
|
|
|
|
|
|
PHONON : 25m34.82s CPU 26m37.73s WALL
|
|
|
|
|
|
This run was terminated on: 21:25:33 25Oct2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|