mirror of https://gitlab.com/QEF/q-e.git
1002 lines
38 KiB
Plaintext
1002 lines
38 KiB
Plaintext
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Program PHONON v.7.0 starts on 10May2022 at 11: 8: 5
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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30691 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Reading xml data from directory:
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./bn.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 241 241 85 26021 26021 4591
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Using Slab Decomposition
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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 heterostructures:
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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 core charge= -0.000015
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 2, 2, 1) uniform grid of q-points
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( 2 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 -0.577350269 0.000000000
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Saving dvscf to file. Distribute only q points, not irreducible represetations.
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Calculation of q = 0.0000000 0.0000000 0.0000000
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---
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6895 a.u.
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unit-cell volume = 761.8048 (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 = 40.0000 Ry
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charge density cut-off = 160.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.68950 celldm(2)= 0.00000 celldm(3)= 8.52969
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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 8.5297 )
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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 0.1172 )
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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 10.8110 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 N 14.0067 tau( 2) = ( 0.50000 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 = 89.1278 ( 26021 G-vectors) FFT grid: ( 20, 20,162)
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number of k points= 4
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PseudoPot. # 1 for B read from file:
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../../pseudo/B-PBE.upf
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MD5 check sum: 8d3529416d991d290d09c9d3752026a1
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Pseudo is Norm-conserving + core correction, Zval = 3.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1534 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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PseudoPot. # 2 for N read from file:
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../../pseudo/N-PBE.upf
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MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
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Pseudo is Norm-conserving + core correction, Zval = 5.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1058 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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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 - To be done
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Representation 2 2 modes - To be done
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Representation 3 1 modes - To be done
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Representation 4 1 modes - To be done
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Alpha used in Ewald sum = 1.7000
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PHONON : 1.78s CPU 1.80s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 4.1 secs av.it.: 6.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.481E-04
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iter # 2 total cpu time : 5.0 secs av.it.: 7.3
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thresh= 1.575E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.836E-04
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iter # 3 total cpu time : 5.6 secs av.it.: 4.8
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thresh= 1.684E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.094E-07
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iter # 4 total cpu time : 6.4 secs av.it.: 7.5
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thresh= 7.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-10
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iter # 5 total cpu time : 7.4 secs av.it.: 9.2
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thresh= 1.968E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.102E-11
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iter # 6 total cpu time : 8.3 secs av.it.: 8.5
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thresh= 5.569E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.753E-15
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iter # 7 total cpu time : 9.4 secs av.it.: 10.8
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thresh= 9.356E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.291E-15
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iter # 8 total cpu time : 10.4 secs av.it.: 9.5
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thresh= 5.737E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.924E-17
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 1.586683511 0.000000000 0.000000000 )
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( 0.000000000 1.586683511 0.000000000 )
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( 0.000000000 0.000000000 1.098241678 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 B Mean Z*: 1.75894
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Ex ( 2.52127 0.00000 -0.00000 )
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Ey ( 0.00000 2.52127 -0.00000 )
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Ez ( 0.00000 0.00000 0.23429 )
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atom 2 N Mean Z*: -1.86648
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Ex ( -2.68606 -0.00000 0.00000 )
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Ey ( -0.00000 -2.68606 0.00000 )
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Ez ( 0.00000 0.00000 -0.22732 )
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Effective charges Sum: Mean: -0.10754
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-0.16479 -0.00000 0.00000
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-0.00000 -0.16479 0.00000
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0.00000 0.00000 0.00697
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 B Mean Z*: 1.81271
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E*x ( 2.60367 0.00000 -0.00000 )
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E*y ( 0.00000 2.60367 -0.00000 )
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E*z ( 0.00000 -0.00000 0.23081 )
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atom 2 N Mean Z*: -1.81271
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E*x ( -2.60367 -0.00000 0.00000 )
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E*y ( -0.00000 -2.60367 0.00000 )
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E*z ( 0.00000 0.00000 -0.23081 )
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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 : 11.5 secs av.it.: 6.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.845E-05
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iter # 2 total cpu time : 12.1 secs av.it.: 9.2
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thresh= 4.296E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.665E-06
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iter # 3 total cpu time : 12.7 secs av.it.: 7.2
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thresh= 1.290E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.969E-11
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iter # 4 total cpu time : 13.4 secs av.it.: 11.9
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thresh= 5.449E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-13
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iter # 5 total cpu time : 14.2 secs av.it.: 11.8
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thresh= 3.929E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-15
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iter # 6 total cpu time : 14.9 secs av.it.: 11.5
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thresh= 5.038E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-17
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 3 4
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Self-consistent Calculation
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iter # 1 total cpu time : 15.5 secs av.it.: 5.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-09
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iter # 2 total cpu time : 16.3 secs av.it.: 12.0
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thresh= 6.245E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.739E-11
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iter # 3 total cpu time : 17.0 secs av.it.: 11.0
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thresh= 7.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.898E-12
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iter # 4 total cpu time : 17.8 secs av.it.: 11.5
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thresh= 1.702E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.846E-14
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iter # 5 total cpu time : 18.5 secs av.it.: 11.4
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thresh= 2.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-16
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iter # 6 total cpu time : 19.3 secs av.it.: 11.9
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thresh= 1.413E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.559E-19
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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 : 19.6 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.067E-04
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iter # 2 total cpu time : 19.9 secs av.it.: 8.0
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thresh= 1.033E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.433E-04
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iter # 3 total cpu time : 20.2 secs av.it.: 7.5
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thresh= 1.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.237E-08
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iter # 4 total cpu time : 20.5 secs av.it.: 7.2
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thresh= 1.112E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-09
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iter # 5 total cpu time : 20.8 secs av.it.: 7.5
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thresh= 4.027E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-12
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iter # 6 total cpu time : 21.1 secs av.it.: 7.5
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thresh= 1.824E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.917E-14
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iter # 7 total cpu time : 21.4 secs av.it.: 8.2
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thresh= 1.385E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.422E-16
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iter # 8 total cpu time : 21.7 secs av.it.: 8.0
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thresh= 2.329E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.378E-18
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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 : 22.0 secs av.it.: 7.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.804E-04
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iter # 2 total cpu time : 22.3 secs av.it.: 8.5
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thresh= 2.409E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.498E-04
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iter # 3 total cpu time : 22.6 secs av.it.: 7.5
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thresh= 2.738E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.212E-06
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iter # 4 total cpu time : 22.8 secs av.it.: 6.0
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thresh= 2.052E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-07
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iter # 5 total cpu time : 23.1 secs av.it.: 7.2
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thresh= 3.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-10
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iter # 6 total cpu time : 23.4 secs av.it.: 7.2
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thresh= 1.399E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.499E-14
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iter # 7 total cpu time : 23.7 secs av.it.: 8.5
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thresh= 3.082E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.522E-15
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iter # 8 total cpu time : 24.0 secs av.it.: 7.5
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thresh= 6.725E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.856E-16
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iter # 9 total cpu time : 24.3 secs av.it.: 7.5
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thresh= 1.690E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.368E-19
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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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( 1.586683511 0.000000000 0.000000000 )
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( 0.000000000 1.586683511 0.000000000 )
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( 0.000000000 0.000000000 1.098241678 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 B Mean Z*: 1.75894
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Ex ( 2.52127 0.00000 -0.00000 )
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Ey ( 0.00000 2.52127 -0.00000 )
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Ez ( 0.00000 0.00000 0.23429 )
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atom 2 N Mean Z*: -1.86648
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Ex ( -2.68606 -0.00000 0.00000 )
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Ey ( -0.00000 -2.68606 0.00000 )
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Ez ( 0.00000 0.00000 -0.22732 )
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Effective charges Sum: Mean: -0.10754
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-0.16479 -0.00000 0.00000
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-0.00000 -0.16479 0.00000
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0.00000 0.00000 0.00697
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 B Mean Z*: 1.81271
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E*x ( 2.60367 0.00000 -0.00000 )
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E*y ( 0.00000 2.60367 -0.00000 )
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E*z ( 0.00000 -0.00000 0.23081 )
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atom 2 N Mean Z*: -1.81271
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E*x ( -2.60367 -0.00000 0.00000 )
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E*y ( -0.00000 -2.60367 0.00000 )
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E*z ( 0.00000 0.00000 -0.23081 )
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Effective charges (d P / du) in cartesian axis
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atom 1 B
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Px ( 2.52127 0.00000 0.00000 )
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Py ( 0.00000 2.52127 0.00000 )
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Pz ( -0.00000 -0.00000 0.23429 )
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atom 2 N
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Px ( -2.68606 0.00000 0.00000 )
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Py ( 0.00000 -2.68606 0.00000 )
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Pz ( 0.00000 0.00000 -0.22732 )
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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) = -2.364507 [THz] = -78.871457 [cm-1]
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freq ( 2) = -2.364507 [THz] = -78.871457 [cm-1]
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freq ( 3) = -2.062045 [THz] = -68.782409 [cm-1]
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freq ( 4) = 23.666662 [THz] = 789.434869 [cm-1]
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freq ( 5) = 41.994582 [THz] = 1400.788464 [cm-1]
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freq ( 6) = 41.994582 [THz] = 1400.788464 [cm-1]
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**************************************************************************
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Mode symmetry, D_3h (-62m) point group:
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freq ( 1- 2) = -78.9 [cm-1] --> E' I+R
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freq ( 3- 3) = -68.8 [cm-1] --> A''2 I
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freq ( 4- 4) = 789.4 [cm-1] --> A''2 I
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freq ( 5- 6) = 1400.8 [cm-1] --> E' I+R
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Calculation of q = 0.0000000 -0.5773503 0.0000000
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 241 241 91 26021 26021 6227
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Using Slab Decomposition
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Title:
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---
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6895 a.u.
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unit-cell volume = 761.8048 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.689500 celldm(2)= 0.000000 celldm(3)= 8.529694
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 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 8.529694 )
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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 0.117238 )
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PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B-PBE.upf
|
|
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
|
|
Pseudo is Norm-conserving + core correction, Zval = 3.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1534 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
../../pseudo/N-PBE.upf
|
|
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81100 B ( 1.00)
|
|
N 5.00 14.00670 N ( 1.00)
|
|
|
|
12 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 N tau( 2) = ( 0.5000000 0.2886751 0.0000000 )
|
|
|
|
number of k points= 14
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.2500000
|
|
k( 4) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -1.1547005 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.5000000
|
|
k( 8) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.5000000
|
|
k( 10) = ( -0.2500000 -0.7216878 0.0000000), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.2886751 0.0000000), wk = 0.2500000
|
|
k( 12) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.5000000 -0.5773503 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 26021 G-vectors FFT dimensions: ( 20, 20, 162)
|
|
|
|
Estimated max dynamical RAM per process > 12.11 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 heterostructures:
|
|
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 core charge= -0.000015
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/bn.q_2/bn.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.3
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 3285 PWs) bands (ev):
|
|
|
|
-23.7625 -11.2079 -7.0871 -7.0871
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 3248 PWs) bands (ev):
|
|
|
|
-20.5868 -14.8369 -9.9974 -6.7234
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 3244 PWs) bands (ev):
|
|
|
|
-22.5797 -10.9437 -9.5991 -8.7620
|
|
|
|
k = 0.0000-0.2887 0.0000 ( 3244 PWs) bands (ev):
|
|
|
|
-22.5797 -10.9437 -9.5991 -8.7620
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 3248 PWs) bands (ev):
|
|
|
|
-20.5868 -14.8369 -9.9974 -6.7234
|
|
|
|
k = 0.0000-1.1547 0.0000 ( 3285 PWs) bands (ev):
|
|
|
|
-23.7625 -11.2079 -7.0871 -7.0871
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 3259 PWs) bands (ev):
|
|
|
|
-20.7174 -13.5426 -11.7559 -6.9462
|
|
|
|
k = 0.2500-0.1443 0.0000 ( 3244 PWs) bands (ev):
|
|
|
|
-22.5797 -10.9437 -9.5991 -8.7620
|
|
|
|
k =-0.2500-0.1443 0.0000 ( 3244 PWs) bands (ev):
|
|
|
|
-22.5797 -10.9437 -9.5991 -8.7620
|
|
|
|
k =-0.2500-0.7217 0.0000 ( 3259 PWs) bands (ev):
|
|
|
|
-20.7174 -13.5426 -11.7559 -6.9462
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 3248 PWs) bands (ev):
|
|
|
|
-20.5868 -14.8369 -9.9974 -6.7234
|
|
|
|
k = 0.5000-0.2887 0.0000 ( 3248 PWs) bands (ev):
|
|
|
|
-20.5868 -14.8369 -9.9974 -6.7234
|
|
|
|
k = 0.5000-0.0000 0.0000 ( 3259 PWs) bands (ev):
|
|
|
|
-20.7174 -13.5426 -11.7559 -6.9462
|
|
|
|
k = 0.5000-0.5774 0.0000 ( 3259 PWs) bands (ev):
|
|
|
|
-20.7174 -13.5426 -11.7559 -6.9462
|
|
|
|
highest occupied level (ev): -6.7234
|
|
|
|
Writing config to output data dir ./_ph0/bn.q_2/bn.save/
|
|
|
|
---
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.6895 a.u.
|
|
unit-cell volume = 761.8048 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 160.0000 Ry
|
|
convergence threshold = 1.0E-16
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 4.68950 celldm(2)= 0.00000 celldm(3)= 8.52969
|
|
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 8.5297 )
|
|
|
|
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 0.1172 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8110 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 N 14.0067 tau( 2) = ( 0.50000 0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.5773503 0.0000000 )
|
|
|
|
5 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 89.1278 ( 26021 G-vectors) FFT grid: ( 20, 20,162)
|
|
number of k points= 14
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B-PBE.upf
|
|
MD5 check sum: 8d3529416d991d290d09c9d3752026a1
|
|
Pseudo is Norm-conserving + core correction, Zval = 3.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1534 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
PseudoPot. # 2 for N read from file:
|
|
../../pseudo/N-PBE.upf
|
|
MD5 check sum: ff7f9f91e4136e6855b4906c31c1cc72
|
|
Pseudo is Norm-conserving + core correction, Zval = 5.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1058 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 1 modes - To be done
|
|
|
|
Representation 4 1 modes - To be done
|
|
|
|
Representation 5 1 modes - To be done
|
|
|
|
Representation 6 1 modes - To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 26.94s CPU 27.31s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 27.8 secs av.it.: 6.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-06
|
|
|
|
iter # 2 total cpu time : 28.4 secs av.it.: 11.1
|
|
thresh= 1.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-06
|
|
|
|
iter # 3 total cpu time : 29.0 secs av.it.: 10.4
|
|
thresh= 1.054E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-08
|
|
|
|
iter # 4 total cpu time : 29.6 secs av.it.: 10.7
|
|
thresh= 1.040E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.763E-10
|
|
|
|
iter # 5 total cpu time : 30.2 secs av.it.: 11.0
|
|
thresh= 2.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.531E-12
|
|
|
|
iter # 6 total cpu time : 30.8 secs av.it.: 11.3
|
|
thresh= 1.591E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-14
|
|
|
|
iter # 7 total cpu time : 31.4 secs av.it.: 10.3
|
|
thresh= 1.589E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.629E-15
|
|
|
|
iter # 8 total cpu time : 32.1 secs av.it.: 11.0
|
|
thresh= 6.024E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 32.6 secs av.it.: 7.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-04
|
|
|
|
iter # 2 total cpu time : 33.2 secs av.it.: 9.9
|
|
thresh= 1.088E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.463E-05
|
|
|
|
iter # 3 total cpu time : 33.8 secs av.it.: 10.6
|
|
thresh= 3.825E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.168E-06
|
|
|
|
iter # 4 total cpu time : 34.4 secs av.it.: 10.4
|
|
thresh= 2.273E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.085E-10
|
|
|
|
iter # 5 total cpu time : 35.0 secs av.it.: 11.7
|
|
thresh= 1.756E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.547E-10
|
|
|
|
iter # 6 total cpu time : 35.6 secs av.it.: 10.7
|
|
thresh= 1.883E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.063E-13
|
|
|
|
iter # 7 total cpu time : 36.2 secs av.it.: 10.7
|
|
thresh= 6.374E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.687E-14
|
|
|
|
iter # 8 total cpu time : 36.8 secs av.it.: 10.4
|
|
thresh= 1.299E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.716E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 37.3 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.669E-05
|
|
|
|
iter # 2 total cpu time : 37.8 secs av.it.: 8.3
|
|
thresh= 9.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.784E-06
|
|
|
|
iter # 3 total cpu time : 38.3 secs av.it.: 7.1
|
|
thresh= 2.790E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.199E-09
|
|
|
|
iter # 4 total cpu time : 38.9 secs av.it.: 10.6
|
|
thresh= 3.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.318E-12
|
|
|
|
iter # 5 total cpu time : 39.5 secs av.it.: 10.3
|
|
thresh= 1.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.269E-14
|
|
|
|
iter # 6 total cpu time : 40.0 secs av.it.: 9.7
|
|
thresh= 1.808E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.796E-16
|
|
|
|
iter # 7 total cpu time : 40.6 secs av.it.: 10.9
|
|
thresh= 1.340E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 41.1 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.644E-08
|
|
|
|
iter # 2 total cpu time : 41.7 secs av.it.: 10.6
|
|
thresh= 2.155E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.696E-10
|
|
|
|
iter # 3 total cpu time : 42.3 secs av.it.: 10.7
|
|
thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.719E-11
|
|
|
|
iter # 4 total cpu time : 42.9 secs av.it.: 10.6
|
|
thresh= 4.146E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.471E-14
|
|
|
|
iter # 5 total cpu time : 43.5 secs av.it.: 10.7
|
|
thresh= 1.863E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.251E-16
|
|
|
|
iter # 6 total cpu time : 44.1 secs av.it.: 10.3
|
|
thresh= 1.803E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.777E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 44.5 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.055E-08
|
|
|
|
iter # 2 total cpu time : 45.1 secs av.it.: 10.9
|
|
thresh= 2.014E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.610E-10
|
|
|
|
iter # 3 total cpu time : 45.7 secs av.it.: 10.6
|
|
thresh= 2.369E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.559E-11
|
|
|
|
iter # 4 total cpu time : 46.3 secs av.it.: 10.7
|
|
thresh= 5.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-12
|
|
|
|
iter # 5 total cpu time : 46.9 secs av.it.: 10.1
|
|
thresh= 1.161E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.206E-15
|
|
|
|
iter # 6 total cpu time : 47.5 secs av.it.: 10.3
|
|
thresh= 9.595E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.846E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 48.0 secs av.it.: 7.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-04
|
|
|
|
iter # 2 total cpu time : 48.5 secs av.it.: 8.4
|
|
thresh= 1.182E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-05
|
|
|
|
iter # 3 total cpu time : 48.9 secs av.it.: 8.0
|
|
thresh= 3.546E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.612E-09
|
|
|
|
iter # 4 total cpu time : 49.5 secs av.it.: 10.6
|
|
thresh= 8.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.420E-12
|
|
|
|
iter # 5 total cpu time : 50.1 secs av.it.: 10.4
|
|
thresh= 2.102E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-13
|
|
|
|
iter # 6 total cpu time : 50.7 secs av.it.: 10.3
|
|
thresh= 3.393E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-15
|
|
|
|
iter # 7 total cpu time : 51.3 secs av.it.: 10.3
|
|
thresh= 4.998E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.595E-18
|
|
|
|
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) = 6.317533 [THz] = 210.730220 [cm-1]
|
|
freq ( 2) = 16.375269 [THz] = 546.220188 [cm-1]
|
|
freq ( 3) = 18.219972 [THz] = 607.752851 [cm-1]
|
|
freq ( 4) = 35.560178 [THz] = 1186.159845 [cm-1]
|
|
freq ( 5) = 38.908047 [THz] = 1297.832736 [cm-1]
|
|
freq ( 6) = 39.825360 [THz] = 1328.431024 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1- 1) = 210.7 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 2- 2) = 546.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 3- 3) = 607.8 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 4- 4) = 1186.2 [cm-1] --> A_1 D_1 S_1
|
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freq ( 5- 5) = 1297.8 [cm-1] --> B_1 D_3 S_3
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freq ( 6- 6) = 1328.4 [cm-1] --> A_1 D_1 S_1
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init_run : 0.13s CPU 0.13s WALL ( 1 calls)
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|
electrons : 1.22s CPU 1.23s WALL ( 1 calls)
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|
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|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
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|
hinit0 : 0.09s CPU 0.09s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 1.22s CPU 1.23s WALL ( 1 calls)
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v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls)
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|
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|
Called by c_bands:
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|
init_us_2 : 0.28s CPU 0.30s WALL ( 626 calls)
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|
init_us_2:cp : 0.28s CPU 0.30s WALL ( 626 calls)
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|
cegterg : 1.03s CPU 1.04s WALL ( 14 calls)
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|
|
|
Called by *egterg:
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|
cdiaghg : 0.01s CPU 0.01s WALL ( 172 calls)
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|
h_psi : 32.27s CPU 32.37s WALL ( 7103 calls)
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|
g_psi : 0.01s CPU 0.01s WALL ( 158 calls)
|
|
|
|
Called by h_psi:
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|
h_psi:calbec : 1.65s CPU 1.65s WALL ( 7103 calls)
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|
vloc_psi : 28.93s CPU 29.03s WALL ( 7103 calls)
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|
add_vuspsi : 1.59s CPU 1.60s WALL ( 7103 calls)
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|
|
|
General routines
|
|
calbec : 3.28s CPU 3.29s WALL ( 14406 calls)
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|
fft : 1.86s CPU 1.90s WALL ( 1726 calls)
|
|
ffts : 0.15s CPU 0.16s WALL ( 150 calls)
|
|
fftw : 31.80s CPU 32.03s WALL ( 55302 calls)
|
|
davcio : 0.21s CPU 0.32s WALL ( 3427 calls)
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|
|
|
Parallel routines
|
|
|
|
PHONON : 50.70s CPU 51.34s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.10s CPU 0.11s WALL ( 2 calls)
|
|
phq_init : 3.04s CPU 3.04s WALL ( 2 calls)
|
|
|
|
phq_init : 3.04s CPU 3.04s WALL ( 2 calls)
|
|
set_drhoc : 2.19s CPU 2.19s WALL ( 6 calls)
|
|
init_vloc : 0.04s CPU 0.04s WALL ( 2 calls)
|
|
init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
init_us_2 : 0.28s CPU 0.30s WALL ( 626 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 1.59s CPU 1.59s WALL ( 2 calls)
|
|
phqscf : 37.01s CPU 37.46s WALL ( 2 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
phqscf : 37.01s CPU 37.46s WALL ( 2 calls)
|
|
solve_linter : 36.80s CPU 37.23s WALL ( 10 calls)
|
|
drhodv : 0.20s CPU 0.21s WALL ( 10 calls)
|
|
|
|
dynmat0 : 1.59s CPU 1.59s WALL ( 2 calls)
|
|
dynmat_us : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
d2ionq : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
dynmatcc : 1.51s CPU 1.51s WALL ( 2 calls)
|
|
|
|
dynmat_us : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
|
|
phqscf : 37.01s CPU 37.46s WALL ( 2 calls)
|
|
solve_linter : 36.80s CPU 37.23s WALL ( 10 calls)
|
|
|
|
solve_linter : 36.80s CPU 37.23s WALL ( 10 calls)
|
|
dvqpsi_us : 1.03s CPU 1.05s WALL ( 90 calls)
|
|
sth_kernel : 39.42s CPU 39.70s WALL ( 79 calls)
|
|
apply_dpot_b : 2.50s CPU 2.58s WALL ( 476 calls)
|
|
ortho : 0.09s CPU 0.10s WALL ( 566 calls)
|
|
cgsolve : 35.09s CPU 35.21s WALL ( 566 calls)
|
|
incdrhoscf : 3.03s CPU 3.10s WALL ( 554 calls)
|
|
dv_of_drho : 1.73s CPU 1.76s WALL ( 107 calls)
|
|
mix_pot : 0.24s CPU 0.42s WALL ( 79 calls)
|
|
psymdvscf : 1.00s CPU 1.00s WALL ( 71 calls)
|
|
|
|
dvqpsi_us : 1.03s CPU 1.05s WALL ( 90 calls)
|
|
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 90 calls)
|
|
|
|
cgsolve : 35.09s CPU 35.21s WALL ( 566 calls)
|
|
ch_psi : 34.00s CPU 34.10s WALL ( 6917 calls)
|
|
|
|
ch_psi : 34.00s CPU 34.10s WALL ( 6917 calls)
|
|
h_psi : 32.27s CPU 32.37s WALL ( 7103 calls)
|
|
last : 2.62s CPU 2.63s WALL ( 6917 calls)
|
|
|
|
h_psi : 32.27s CPU 32.37s WALL ( 7103 calls)
|
|
add_vuspsi : 1.59s CPU 1.60s WALL ( 7103 calls)
|
|
|
|
incdrhoscf : 3.03s CPU 3.10s WALL ( 554 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 3.28s CPU 3.29s WALL ( 14406 calls)
|
|
fft : 1.86s CPU 1.90s WALL ( 1726 calls)
|
|
ffts : 0.15s CPU 0.16s WALL ( 150 calls)
|
|
fftw : 31.80s CPU 32.03s WALL ( 55302 calls)
|
|
davcio : 0.21s CPU 0.32s WALL ( 3427 calls)
|
|
write_rec : 0.05s CPU 0.09s WALL ( 89 calls)
|
|
|
|
|
|
PHONON : 50.70s CPU 51.34s WALL
|
|
|
|
|
|
This run was terminated on: 11: 8:56 10May2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|