mirror of https://gitlab.com/QEF/q-e.git
808 lines
29 KiB
Plaintext
808 lines
29 KiB
Plaintext
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 23Oct2023 at 14:50:28
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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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19813 MiB available memory on the printing compute node when the environment starts
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Reading input from ahc.in
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Reading xml data from directory:
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./BAs.save/
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 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 ( 2, 2, 2) uniform grid of q-points
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( 3 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 0.500000000 -0.500000000 0.500000000
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3 0.000000000 -1.000000000 0.000000000
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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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--
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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 ( 6423 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 : 0.13s CPU 0.15s WALL
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Reading dVscf from file 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 = 0.5000000 -0.5000000 0.5000000
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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 451 451 163 6423 6423 1363
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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= 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= 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) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
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k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 6) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
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k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
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k( 10) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
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k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 12) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
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k( 14) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000
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k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 16) = ( 0.0000000 0.0000000 1.0000000), 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 > 4.34 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 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 = 12.6
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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 8.0719 8.0719 8.0719
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k = 0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
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-7.0116 8.0719 8.0719 8.0719
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k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k = 1.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228
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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
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k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k = 0.0000-1.0000 1.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228
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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
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k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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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
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k = 0.5000-0.5000 1.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5320 6.3302 6.3302
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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
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highest occupied level (ev): 8.0719
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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 = ( 0.5000000 -0.5000000 0.5000000 )
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7 Sym.Ops. (with q -> -q+G )
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G cutoff = 336.3543 ( 6423 G-vectors) FFT grid: ( 30, 30, 30)
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number of k points= 16
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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, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes - To be done
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Representation 2 1 modes - To be done
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Representation 3 2 modes - To be done
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Representation 4 2 modes - To be done
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PHONON : 2.57s CPU 2.66s WALL
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Reading dVscf from file 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_gkk for ik = 2
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Computing ahc_upperfan 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_gkk for ik = 4
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Computing ahc_upperfan 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_gkk for ik = 6
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Computing ahc_upperfan 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_gkk for ik = 8
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Computing ahc_upperfan for ik = 8
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AHC e-ph calculation done
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Calculation of q = 0.0000000 -1.0000000 0.0000000
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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 451 451 163 6423 6423 1363
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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= 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= 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:
|
|
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 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
|
|
k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 6) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
|
|
k( 10) = ( -0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 11) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 12) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
|
|
k( 14) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
|
|
k( 16) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Estimated max dynamical RAM per process > 4.34 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/BAs.q_3/BAs.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.6
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
|
|
|
|
-7.0116 8.0719 8.0719 8.0719
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k =-0.5000-1.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k = 0.0000-1.0000 1.0000 ( 790 PWs) bands (ev):
|
|
|
|
-3.0689 -0.2352 4.1228 4.1228
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5320 6.3302 6.3302
|
|
|
|
highest occupied level (ev): 8.0719
|
|
|
|
--
|
|
|
|
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 -1.0000000 0.0000000 )
|
|
|
|
9 Sym.Ops. (with q -> -q+G )
|
|
|
|
|
|
G cutoff = 336.3543 ( 6423 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
|
|
|
|
|
|
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
|
|
|
|
|
|
PHONON : 4.99s CPU 5.12s WALL
|
|
|
|
Reading dVscf from file 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 : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
electrons : 0.97s CPU 0.99s WALL ( 2 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
hinit0 : 0.05s CPU 0.05s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.97s CPU 0.99s WALL ( 2 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
cegterg : 0.84s CPU 0.85s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.02s CPU 0.02s WALL ( 436 calls)
|
|
h_psi : 5.48s CPU 5.58s WALL ( 3051 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 404 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 3051 calls)
|
|
vloc_psi : 5.36s CPU 5.46s WALL ( 3051 calls)
|
|
add_vuspsi : 0.04s CPU 0.05s WALL ( 3051 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.07s WALL ( 5706 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 144 calls)
|
|
fftw : 5.28s CPU 5.38s WALL ( 24934 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 6.75s CPU 6.91s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
phq_init : 0.08s CPU 0.08s WALL ( 3 calls)
|
|
|
|
phq_init : 0.08s CPU 0.08s WALL ( 3 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
init_us_1 : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 160 calls)
|
|
|
|
dvqpsi_us : 0.36s CPU 0.37s WALL ( 144 calls)
|
|
0.00s GPU ( 144 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 144 calls)
|
|
|
|
add_vuspsi : 0.04s CPU 0.05s WALL ( 3051 calls)
|
|
|
|
|
|
Electron-phonon coupling
|
|
elphon : 0.68s CPU 0.71s WALL ( 3 calls)
|
|
elphel : 0.68s CPU 0.70s WALL ( 10 calls)
|
|
|
|
El-ph coupling for electron self-energy
|
|
ahc_elph : 4.86s CPU 4.95s WALL ( 3 calls)
|
|
ahc_upfan : 4.84s CPU 4.94s WALL ( 24 calls)
|
|
ahc_dw : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
ahc_gkk : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
ahc_gauge : 0.01s CPU 0.01s WALL ( 24 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.07s WALL ( 5706 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 144 calls)
|
|
fftw : 5.28s CPU 5.38s WALL ( 24934 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
Additional routines
|
|
ch_psi : 4.72s CPU 4.81s WALL ( 2559 calls)
|
|
last : 0.13s CPU 0.13s WALL ( 2559 calls)
|
|
Hesh : 0.01s CPU 0.01s WALL ( 2559 calls)
|
|
ch_psi_all_k : 0.11s CPU 0.11s WALL ( 2559 calls)
|
|
0.00s GPU ( 2559 calls)
|
|
ch_psi_calbe : 0.03s CPU 0.03s WALL ( 2559 calls)
|
|
0.00s GPU ( 2559 calls)
|
|
h_psi_bgrp : 5.48s CPU 5.58s WALL ( 3051 calls)
|
|
h_psi : 5.48s CPU 5.58s WALL ( 3051 calls)
|
|
h_psi:pot : 5.46s CPU 5.56s WALL ( 3051 calls)
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 3051 calls)
|
|
s_psi_bgrp : 0.02s CPU 0.02s WALL ( 5286 calls)
|
|
|
|
|
|
PHONON : 6.75s CPU 6.91s WALL
|
|
|
|
|
|
This run was terminated on: 14:50:35 23Oct2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|