mirror of https://gitlab.com/QEF/q-e.git
1269 lines
47 KiB
Plaintext
1269 lines
47 KiB
Plaintext
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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Program PHONON v.7.2 starts on 7Dec2023 at 18:39:58
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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38380 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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./BAs.save/
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 112 112 34 1604 1604 266
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Max 113 113 35 1607 1607 267
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Sum 451 451 139 6423 6423 1067
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions in ./
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Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
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( 4 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 -0.333333333 0.333333333 -0.333333333
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3 0.000000000 0.666666667 0.000000000
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4 0.666666667 -0.000000000 0.666666667
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Number and degeneracy of irreps per q-point
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N xq(1) xq(2) xq(3) N irreps
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1 0.000000000 0.000000000 0.000000000 2
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3 3
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2 -0.333333333 0.333333333 -0.333333333 4
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1 1 2 2
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3 0.000000000 0.666666667 0.000000000 6
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No degeneracy
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4 0.666666667 -0.000000000 0.666666667 6
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No degeneracy
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Saving dvscf to file. Distribute only q points, not irreducible representations.
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Calculation of q = 0.0000000 0.0000000 0.0000000
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Dielectric matrix epsilon
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20.35452 0.00000 0.00000
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0.00000 20.35452 -0.00000
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0.00000 -0.00000 20.35452
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Born effective charge zeu
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na= 1
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-1.91919 0.00000 -0.00000
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-0.00000 -1.91919 -0.00000
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-0.00000 -0.00000 -1.91919
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na= 2
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-1.62078 -0.00000 0.00000
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-0.00000 -1.62078 -0.00000
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0.00000 0.00000 -1.62078
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Born effective charge after charge neutrality correction
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na= 1
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-0.14920 0.00000 -0.00000
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0.00000 -0.14920 -0.00000
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-0.00000 -0.00000 -0.14920
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na= 2
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0.14920 -0.00000 0.00000
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-0.00000 0.14920 0.00000
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0.00000 0.00000 0.14920
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 9.1100 a.u.
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unit-cell volume = 189.0145 (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-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 9.11000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
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2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 336.3543 ( 1607 G-vectors) FFT grid: ( 30, 30, 30)
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number of k points= 8
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PseudoPot. # 1 for B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for As read from file:
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../../pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, T_d (-43m) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes - To be done
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Representation 2 3 modes - To be done
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PHONON : 0.07s CPU 0.10s WALL
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Fourier interpolating dVscf
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Begin electron-phonon calculation for AHC theory
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Computing ahc_gkk for ik = 1
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Computing ahc_upperfan for ik = 1
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Computing ahc_dw for ik = 1
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Computing ahc_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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Computing ahc_dw for ik = 2
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Computing ahc_gkk for ik = 3
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Computing ahc_upperfan for ik = 3
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Computing ahc_dw for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_upperfan for ik = 4
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Computing ahc_dw for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_upperfan for ik = 5
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Computing ahc_dw for ik = 5
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Computing ahc_gkk for ik = 6
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Computing ahc_upperfan for ik = 6
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Computing ahc_dw for ik = 6
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Computing ahc_gkk for ik = 7
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Computing ahc_upperfan for ik = 7
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Computing ahc_dw for ik = 7
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Computing ahc_gkk for ik = 8
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Computing ahc_upperfan for ik = 8
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Computing ahc_dw for ik = 8
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AHC e-ph calculation done
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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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 112 112 37 1604 1604 309
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Max 113 113 38 1607 1607 312
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Sum 451 451 151 6423 6423 1243
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Using Slab Decomposition
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Title:
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 9.1100 a.u.
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unit-cell volume = 189.0145 (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= 12
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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= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 9.110000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for As read from file:
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../../pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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B 3.00 10.81000 B ( 1.00)
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As 5.00 74.92200 As( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
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2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
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number of k points= 16
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
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k( 4) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000
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k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 6) = ( 0.1666667 0.8333333 0.1666667), wk = 0.0000000
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k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
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k( 8) = ( -0.3333333 1.3333333 -0.3333333), wk = 0.0000000
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
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k( 10) = ( -0.8333333 -0.1666667 0.1666667), wk = 0.0000000
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k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 12) = ( -1.3333333 0.3333333 -0.3333333), wk = 0.0000000
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k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
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k( 14) = ( -0.3333333 0.3333333 0.6666667), wk = 0.0000000
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k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 16) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0000000
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Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 1.96 MB
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Estimated total dynamical RAM > 7.85 MB
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The potential is recalculated from file :
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./_ph0/BAs.q_2/BAs.save/charge-density
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Starting wfcs are 8 atomic + 4 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 18.6
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total cpu time spent up to now is 0.5 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
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-7.0116 8.0718 8.0718 8.0718 11.2812 11.2812 11.2812 12.8583
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17.6635 21.0031 21.0031 22.4610
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k =-0.3333 0.3333-0.3333 ( 823 PWs) bands (ev):
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-5.3803 1.4557 6.6205 6.6205 10.9273 12.7863 12.7863 16.6943
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19.4574 20.0036 20.0036 23.3586
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k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660
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k =-0.8333 0.8333-0.8333 ( 818 PWs) bands (ev):
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-6.5817 5.1764 7.4229 7.4229 11.3637 12.1419 12.1419 14.7018
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18.9658 19.3258 19.3258 21.6263
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k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660
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k = 0.1667 0.8333 0.1667 ( 802 PWs) bands (ev):
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-3.5861 0.5404 3.1860 4.5294 9.8596 11.8978 17.1924 17.3224
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20.2206 23.2663 23.4479 26.6663
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k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
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20.9720 23.8233 25.5661 25.5661
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k =-0.3333 1.3333-0.3333 ( 810 PWs) bands (ev):
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-4.1316 0.0355 4.5061 5.5756 11.0703 13.5678 14.2901 16.1953
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19.5681 22.4154 22.5582 23.5276
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k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660
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k =-0.8333-0.1667 0.1667 ( 802 PWs) bands (ev):
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-3.5861 0.5404 3.1860 4.5294 9.8596 11.8978 17.1924 17.3224
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20.2206 23.2663 23.4479 26.6663
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k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
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20.9720 23.8233 25.5661 25.5661
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k =-1.3333 0.3333-0.3333 ( 810 PWs) bands (ev):
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-4.1316 0.0355 4.5061 5.5756 11.0703 13.5678 14.2901 16.1953
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19.5681 22.4154 22.5582 23.5276
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k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
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20.9720 23.8233 25.5661 25.5661
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k =-0.3333 0.3333 0.6667 ( 810 PWs) bands (ev):
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-4.1316 0.0355 4.5061 5.5756 11.0703 13.5678 14.2901 16.1953
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19.5681 22.4154 22.5582 23.5276
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k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660
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k =-0.8333 0.8333 0.1667 ( 802 PWs) bands (ev):
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-3.5861 0.5404 3.1860 4.5294 9.8596 11.8978 17.1924 17.3224
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20.2206 23.2663 23.4479 26.6663
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highest occupied, lowest unoccupied level (ev): 8.0718 9.4420
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Dielectric matrix epsilon
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20.35452 0.00000 0.00000
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0.00000 20.35452 -0.00000
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0.00000 -0.00000 20.35452
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Born effective charge zeu
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na= 1
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-1.91919 0.00000 -0.00000
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-0.00000 -1.91919 -0.00000
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-0.00000 -0.00000 -1.91919
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na= 2
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-1.62078 -0.00000 0.00000
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-0.00000 -1.62078 -0.00000
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0.00000 0.00000 -1.62078
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Born effective charge after charge neutrality correction
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na= 1
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-0.14920 0.00000 -0.00000
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0.00000 -0.14920 -0.00000
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-0.00000 -0.00000 -0.14920
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na= 2
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0.14920 -0.00000 0.00000
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-0.00000 0.14920 0.00000
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0.00000 0.00000 0.14920
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 9.1100 a.u.
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unit-cell volume = 189.0145 (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-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 9.11000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.5000 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 0.3333333 -0.3333333 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 1607 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 2 modes - To be done
|
|
|
|
Representation 4 2 modes - To be done
|
|
|
|
|
|
Message from routine init_vloc:
|
|
Interpolation table for Vloc re-allocated
|
|
PHONON : 1.86s CPU 1.99s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.6666667 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 112 40 1604 1604 340
|
|
Max 113 113 41 1607 1607 342
|
|
Sum 451 451 163 6423 6423 1363
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 12
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 9.110000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B ( 1.00)
|
|
As 5.00 74.92200 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
|
|
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 4) = ( -0.5000000 1.1666667 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 6) = ( 0.5000000 1.1666667 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( 0.0000000 1.6666667 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.5000000 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 16) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 1.96 MB
|
|
|
|
Estimated total dynamical RAM > 7.86 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/BAs.q_3/BAs.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 16.3
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0718 8.0718 8.0718 11.2812 11.2812 11.2812 12.8583
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 805 PWs) bands (ev):
|
|
|
|
-4.7908 2.2337 4.7267 4.7267 9.3173 11.1528 16.9139 16.9139
|
|
19.5318 22.9190 23.7947 27.2999
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000 1.1667-0.5000 ( 807 PWs) bands (ev):
|
|
|
|
-4.5480 0.7425 4.1218 6.2162 11.5747 13.6281 13.6350 16.6044
|
|
19.1584 19.7522 22.7702 24.2360
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.5000 1.1667 0.5000 ( 807 PWs) bands (ev):
|
|
|
|
-4.5480 0.7425 4.1218 6.2162 11.5747 13.6281 13.6350 16.6044
|
|
19.1584 19.7522 22.7702 24.2360
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000 1.6667 0.0000 ( 813 PWs) bands (ev):
|
|
|
|
-6.4370 5.8277 6.4207 6.4207 10.3003 13.5580 13.5580 13.7271
|
|
17.7152 19.6633 21.7056 23.7699
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000 0.1667 0.5000 ( 807 PWs) bands (ev):
|
|
|
|
-4.5480 0.7425 4.1218 6.2162 11.5747 13.6281 13.6350 16.6044
|
|
19.1584 19.7522 22.7702 24.2360
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k =-1.0000 0.6667 0.0000 ( 798 PWs) bands (ev):
|
|
|
|
-2.9569 0.0883 3.0445 3.2330 11.7768 12.0358 16.4639 16.7802
|
|
20.1473 22.6733 23.8746 26.1283
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k = 0.0000 0.6667 1.0000 ( 798 PWs) bands (ev):
|
|
|
|
-2.9569 0.0883 3.0445 3.2330 11.7768 12.0358 16.4639 16.7802
|
|
20.1473 22.6733 23.8746 26.1283
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k =-0.5000 1.1667 0.5000 ( 807 PWs) bands (ev):
|
|
|
|
-4.5480 0.7425 4.1218 6.2162 11.5747 13.6281 13.6350 16.6044
|
|
19.1584 19.7522 22.7702 24.2360
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.0718 9.4420
|
|
Dielectric matrix epsilon
|
|
20.35452 0.00000 0.00000
|
|
0.00000 20.35452 -0.00000
|
|
0.00000 -0.00000 20.35452
|
|
Born effective charge zeu
|
|
na= 1
|
|
-1.91919 0.00000 -0.00000
|
|
-0.00000 -1.91919 -0.00000
|
|
-0.00000 -0.00000 -1.91919
|
|
na= 2
|
|
-1.62078 -0.00000 0.00000
|
|
-0.00000 -1.62078 -0.00000
|
|
0.00000 0.00000 -1.62078
|
|
Born effective charge after charge neutrality correction
|
|
na= 1
|
|
-0.14920 0.00000 -0.00000
|
|
0.00000 -0.14920 -0.00000
|
|
-0.00000 -0.00000 -0.14920
|
|
na= 2
|
|
0.14920 -0.00000 0.00000
|
|
-0.00000 0.14920 0.00000
|
|
0.00000 0.00000 0.14920
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (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-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 9.11000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 1607 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 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
|
|
|
|
|
|
PHONON : 3.84s CPU 4.07s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.6666667 -0.0000000 0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 112 112 40 1604 1604 351
|
|
Max 113 113 41 1607 1607 354
|
|
Sum 451 451 163 6423 6423 1411
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 12
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 9.110000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
B 3.00 10.81000 B ( 1.00)
|
|
As 5.00 74.92200 As( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
|
|
2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
|
|
|
|
number of k points= 16
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 2) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 4) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 6) = ( 1.1666667 0.5000000 1.1666667), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( 0.6666667 1.0000000 0.6666667), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( 0.1666667 -0.5000000 1.1666667), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -0.3333333 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.6666667 -0.0000000 1.6666667), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 16) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 1.97 MB
|
|
|
|
Estimated total dynamical RAM > 7.87 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/BAs.q_4/BAs.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic + 4 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 16.1
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0718 8.0718 8.0718 11.2812 11.2812 11.2812 12.8583
|
|
17.6635 21.0031 21.0031 22.4610
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 816 PWs) bands (ev):
|
|
|
|
-3.4028 0.3978 2.1237 5.1231 10.5082 15.4061 15.9903 16.9707
|
|
17.3404 20.0901 24.0058 26.4293
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.1667 0.5000 0.1667 ( 812 PWs) bands (ev):
|
|
|
|
-5.4768 2.6970 5.5123 5.6432 10.7717 13.3575 14.3498 14.6206
|
|
19.1118 21.1003 21.9186 23.8026
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 1.1667 0.5000 1.1667 ( 812 PWs) bands (ev):
|
|
|
|
-5.4768 2.6970 5.5123 5.6432 10.7717 13.3575 14.3498 14.6206
|
|
19.1118 21.1003 21.9186 23.8026
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k = 0.6667 1.0000 0.6667 ( 813 PWs) bands (ev):
|
|
|
|
-5.8855 3.6091 4.8707 7.2260 12.0692 12.5425 13.3196 15.0243
|
|
17.8636 20.0571 20.9605 24.2404
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.1667-0.5000 1.1667 ( 804 PWs) bands (ev):
|
|
|
|
-3.3954 0.2157 2.7780 4.3143 12.3814 13.1976 15.5537 16.5723
|
|
18.0931 22.2963 23.5330 24.9762
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k =-0.3333-0.0000 0.6667 ( 799 PWs) bands (ev):
|
|
|
|
-4.3549 1.4482 3.3175 4.9511 11.8180 13.2377 13.7904 16.8184
|
|
19.4833 21.2492 23.5945 25.8287
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661
|
|
|
|
k = 0.6667-0.0000 1.6667 ( 799 PWs) bands (ev):
|
|
|
|
-4.3549 1.4482 3.3175 4.9511 11.8180 13.2377 13.7904 16.8184
|
|
19.4833 21.2492 23.5945 25.8287
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660
|
|
|
|
k = 0.1667 0.5000 1.1667 ( 804 PWs) bands (ev):
|
|
|
|
-3.3954 0.2157 2.7780 4.3143 12.3814 13.1976 15.5537 16.5723
|
|
18.0931 22.2963 23.5330 24.9762
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.0718 9.4420
|
|
Dielectric matrix epsilon
|
|
20.35452 0.00000 0.00000
|
|
0.00000 20.35452 -0.00000
|
|
0.00000 -0.00000 20.35452
|
|
Born effective charge zeu
|
|
na= 1
|
|
-1.91919 0.00000 -0.00000
|
|
-0.00000 -1.91919 -0.00000
|
|
-0.00000 -0.00000 -1.91919
|
|
na= 2
|
|
-1.62078 -0.00000 0.00000
|
|
-0.00000 -1.62078 -0.00000
|
|
0.00000 0.00000 -1.62078
|
|
Born effective charge after charge neutrality correction
|
|
na= 1
|
|
-0.14920 0.00000 -0.00000
|
|
0.00000 -0.14920 -0.00000
|
|
-0.00000 -0.00000 -0.14920
|
|
na= 2
|
|
0.14920 -0.00000 0.00000
|
|
-0.00000 0.14920 0.00000
|
|
0.00000 0.00000 0.14920
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 9.1100 a.u.
|
|
unit-cell volume = 189.0145 (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-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 9.11000 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.5000 0.0000 0.5000 )
|
|
a(2) = ( 0.0000 0.5000 0.5000 )
|
|
a(3) = ( -0.5000 0.5000 0.0000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 B 10.8100 tau( 1) = ( -0.12500 0.12500 0.12500 )
|
|
2 As 74.9220 tau( 2) = ( 0.12500 -0.12500 -0.12500 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 1607 G-vectors) FFT grid: ( 30, 30, 30)
|
|
number of k points= 16
|
|
|
|
PseudoPot. # 1 for B read from file:
|
|
../../pseudo/B.pz-vbc.UPF
|
|
MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 157 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
../../pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) 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
|
|
|
|
|
|
PHONON : 5.69s CPU 6.02s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
Computing ahc_gkk for ik = 6
|
|
Computing ahc_upperfan for ik = 6
|
|
Computing ahc_gkk for ik = 7
|
|
Computing ahc_upperfan for ik = 7
|
|
Computing ahc_gkk for ik = 8
|
|
Computing ahc_upperfan for ik = 8
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 3 calls)
|
|
electrons : 1.25s CPU 1.31s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.25s CPU 1.31s WALL ( 3 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 256 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 256 calls)
|
|
cegterg : 1.17s CPU 1.22s WALL ( 53 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.24s CPU 0.25s WALL ( 863 calls)
|
|
h_psi : 5.56s CPU 5.84s WALL ( 5502 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 815 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.09s CPU 0.10s WALL ( 5502 calls)
|
|
vloc_psi : 5.37s CPU 5.64s WALL ( 5502 calls)
|
|
add_vuspsi : 0.05s CPU 0.05s WALL ( 5502 calls)
|
|
|
|
General routines
|
|
calbec : 0.14s CPU 0.14s WALL ( 10184 calls)
|
|
fft : 0.02s CPU 0.03s WALL ( 108 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 192 calls)
|
|
fftw : 5.26s CPU 5.51s WALL ( 91408 calls)
|
|
davcio : 0.02s CPU 0.03s WALL ( 192 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 7.16s CPU 7.57s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
phq_init : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phq_init : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
init_us_1 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 256 calls)
|
|
|
|
dvqpsi_us : 0.35s CPU 0.36s WALL ( 192 calls)
|
|
0.00s GPU ( 192 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 192 calls)
|
|
|
|
add_vuspsi : 0.05s CPU 0.05s WALL ( 5502 calls)
|
|
|
|
|
|
Fourier interpolation of dVscf
|
|
dvscf_r2q : 0.05s CPU 0.08s WALL ( 4 calls)
|
|
dvscf_davcio : 0.02s CPU 0.04s WALL ( 192 calls)
|
|
dvscf_scatgr : 0.01s CPU 0.02s WALL ( 192 calls)
|
|
dvscf_bare : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Electron-phonon coupling
|
|
elphon : 0.65s CPU 0.71s WALL ( 4 calls)
|
|
elphel : 0.60s CPU 0.63s WALL ( 18 calls)
|
|
|
|
El-ph coupling for electron self-energy
|
|
ahc_elph : 5.15s CPU 5.41s WALL ( 4 calls)
|
|
ahc_upfan : 5.12s CPU 5.38s WALL ( 32 calls)
|
|
ahc_dw : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
ahc_gkk : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
ahc_gauge : 0.02s CPU 0.02s WALL ( 32 calls)
|
|
|
|
General routines
|
|
calbec : 0.14s CPU 0.14s WALL ( 10184 calls)
|
|
fft : 0.02s CPU 0.03s WALL ( 108 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 192 calls)
|
|
fftw : 5.26s CPU 5.51s WALL ( 91408 calls)
|
|
davcio : 0.02s CPU 0.03s WALL ( 192 calls)
|
|
|
|
Additional routines
|
|
ch_psi : 4.95s CPU 5.20s WALL ( 4554 calls)
|
|
last : 0.26s CPU 0.27s WALL ( 4554 calls)
|
|
Hesh : 0.01s CPU 0.02s WALL ( 4554 calls)
|
|
ch_psi_all_k : 0.23s CPU 0.24s WALL ( 4554 calls)
|
|
0.00s GPU ( 4554 calls)
|
|
ch_psi_calbe : 0.06s CPU 0.07s WALL ( 4554 calls)
|
|
0.00s GPU ( 4554 calls)
|
|
h_psi_bgrp : 5.57s CPU 5.85s WALL ( 5502 calls)
|
|
h_psi : 5.56s CPU 5.84s WALL ( 5502 calls)
|
|
h_psi:pot : 5.53s CPU 5.81s WALL ( 5502 calls)
|
|
h_psi:calbec : 0.09s CPU 0.10s WALL ( 5502 calls)
|
|
s_psi_bgrp : 0.02s CPU 0.02s WALL ( 9332 calls)
|
|
|
|
|
|
PHONON : 7.16s CPU 7.58s WALL
|
|
|
|
|
|
This run was terminated on: 18:40: 6 7Dec2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|