mirror of https://gitlab.com/QEF/q-e.git
5414 lines
195 KiB
Plaintext
5414 lines
195 KiB
Plaintext
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Program PHONON v.6.5 starts on 14Apr2020 at 17:37:33
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Fft bands division: nmany = 1
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Reading xml data from directory:
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/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
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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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file C.UPF: wavefunction(s) 3d renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 91 91 27 1161 1161 181
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Max 92 92 28 1162 1162 182
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Sum 367 367 109 4645 4645 725
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
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( 27 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 0.333333333 -0.333333333 0.333333333
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4 0.333333333 0.333333333 0.333333333
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5 0.000000000 0.666666667 0.000000000
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6 0.666666667 -0.000000000 0.666666667
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7 -0.333333333 -0.333333333 -0.333333333
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8 -0.666666667 -0.000000000 -0.666666667
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9 0.000000000 -0.666666667 0.000000000
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10 -0.333333333 -0.333333333 0.333333333
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11 -0.666666667 0.000000000 0.000000000
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12 0.000000000 -0.666666667 0.666666667
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13 0.000000000 0.000000000 0.666666667
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14 -0.333333333 0.333333333 0.333333333
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15 0.333333333 -0.333333333 1.000000000
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16 -0.666666667 -0.666666667 -0.000000000
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17 -1.000000000 -0.333333333 -0.333333333
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18 -0.333333333 -1.000000000 0.333333333
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19 0.333333333 0.333333333 -0.333333333
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20 0.000000000 0.666666667 -0.666666667
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21 0.666666667 0.000000000 0.000000000
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22 0.666666667 0.666666667 -0.000000000
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23 0.333333333 1.000000000 -0.333333333
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24 1.000000000 0.333333333 0.333333333
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25 0.000000000 0.000000000 -0.666666667
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26 -0.333333333 0.333333333 -1.000000000
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27 0.333333333 -0.333333333 -0.333333333
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Calculation of q = 0.0000000 0.0000000 0.0000000
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electron-phonon of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-20
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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)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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No symmetry!
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G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 2
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PseudoPot. # 1 for C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 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_1 (1) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -A To be done
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Representation 2 1 modes -A To be done
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Representation 3 1 modes -A To be done
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Representation 4 1 modes -A To be done
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Representation 5 1 modes -A To be done
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Representation 6 1 modes -A To be done
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PHONON : 0.36s CPU 0.39s 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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AHC e-ph calculation done
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 91 91 27 1161 1161 181
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Max 92 92 28 1162 1162 182
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Sum 367 367 109 4645 4645 725
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Title:
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electron-phonon of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 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)= 6.640000 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 C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 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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C 4.00 12.01078 C ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000
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k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
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k( 4) = ( -0.3333333 0.3333333 0.3966667), wk = 0.0000000
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Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.98 MB
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Estimated total dynamical RAM > 3.93 MB
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The potential is recalculated from file :
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/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_2/diam.save/charge-density
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Starting wfcs are 18 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 = 11.5
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total cpu time spent up to now is 0.1 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
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-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
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33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
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k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
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-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
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35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
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k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
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-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
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36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
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k =-0.3333 0.3333 0.3967 ( 580 PWs) bands (ev):
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-4.5065 3.6028 11.0859 11.3686 22.0964 22.5896 23.2088 29.4140
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35.1865 37.2277 38.5953 39.5860 52.3304 53.6124 58.4673
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highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
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Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_2/diam.save/
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electron-phonon of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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kinetic-energy cut-off = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-20
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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)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.3333333 0.3333333 -0.3333333 )
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No symmetry!
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G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 4
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PseudoPot. # 1 for C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 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_1 (1) point group:
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Atomic displacements:
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There are 6 irreducible representations
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Representation 1 1 modes -A To be done
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Representation 2 1 modes -A To be done
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Representation 3 1 modes -A To be done
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Representation 4 1 modes -A To be done
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Representation 5 1 modes -A To be done
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Representation 6 1 modes -A To be done
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PHONON : 0.88s CPU 0.95s 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_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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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 91 91 30 1161 1161 216
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Max 93 93 31 1162 1162 218
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Sum 367 367 121 4645 4645 869
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Title:
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electron-phonon of diamond on a coarse 333 grid
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|
|
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 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)= 6.640000 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 C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 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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C 4.00 12.01078 C ( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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k( 2) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0000000
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k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
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k( 4) = ( 0.3333333 -0.3333333 1.0633333), wk = 0.0000000
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Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.98 MB
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Estimated total dynamical RAM > 3.93 MB
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The potential is recalculated from file :
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/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/charge-density
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Starting wfcs are 18 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 = 11.5
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total cpu time spent up to now is 0.3 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
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-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
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33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
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k = 0.3333-0.3333 0.3333 ( 589 PWs) bands (ev):
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-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
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35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
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k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
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-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
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36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
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k = 0.3333-0.3333 1.0633 ( 575 PWs) bands (ev):
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-0.3166 2.3555 4.6017 8.9890 20.3326 26.9594 27.7913 29.0189
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31.3632 38.1404 39.1372 47.7059 54.7199 54.8749 59.7536
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|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 -0.3333333 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 1.46s CPU 1.57s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.3333333 0.3333333 0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.3333333 0.3333333 1.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_4/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.3333 0.3333 1.0633 ( 575 PWs) bands (ev):
|
|
|
|
-0.3166 2.3555 4.6017 8.9890 20.3326 26.9594 27.7913 29.0189
|
|
31.3632 38.1404 39.1372 47.7059 54.7199 54.8749 59.7536
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_4/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 0.3333333 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 2.04s CPU 2.20s 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
|
|
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 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.6666667 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_5/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000 0.6667 0.7300 ( 571 PWs) bands (ev):
|
|
|
|
0.2488 2.4807 3.9606 8.5784 20.1509 26.6900 27.5887 29.5205
|
|
31.7468 38.4206 39.4687 48.3247 54.9050 55.1956 60.7219
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_5/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 2.62s CPU 2.83s 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
|
|
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 91 91 30 1161 1161 234
|
|
Max 92 92 31 1162 1162 238
|
|
Sum 367 367 121 4645 4645 941
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.6666667 -0.0000000 1.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_6/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.6667-0.0000 1.3967 ( 576 PWs) bands (ev):
|
|
|
|
-0.8646 3.1750 4.3124 9.1717 20.7219 26.3654 28.5232 29.0371
|
|
30.7854 37.2583 39.3964 47.9360 53.7230 55.5549 60.1676
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_6/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 3.22s CPU 3.48s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.3333333 -0.3333333 -0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 181
|
|
Max 92 92 28 1162 1162 182
|
|
Sum 367 367 109 4645 4645 725
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.3333333 -0.3333333 0.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_7/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.3333-0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.3333-0.3333 0.3967 ( 580 PWs) bands (ev):
|
|
|
|
-4.5065 3.6028 11.0859 11.3686 22.0964 22.5896 23.2088 29.4140
|
|
35.1865 37.2277 38.5953 39.5860 52.3304 53.6124 58.4673
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_7/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 -0.3333333 -0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 3.81s CPU 4.12s 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
|
|
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 91 91 30 1161 1161 205
|
|
Max 92 92 31 1162 1162 206
|
|
Sum 367 367 121 4645 4645 821
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.6666667 -0.0000000 -0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.6666667 -0.0000000 0.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_8/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.6667-0.0000-0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.6667-0.0000 0.0633 ( 576 PWs) bands (ev):
|
|
|
|
-3.8594 6.6307 8.2008 8.3293 18.2749 21.8311 28.0941 28.2544
|
|
35.8637 37.2777 45.9543 49.0501 49.3499 53.3157 54.4070
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_8/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.6666667 -0.0000000 -0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 4.39s CPU 4.74s 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
|
|
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 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -0.6666667 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_9/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000-0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000-0.6667 0.7300 ( 571 PWs) bands (ev):
|
|
|
|
0.2488 2.4807 3.9606 8.5784 20.1509 26.6900 27.5887 29.5205
|
|
31.7468 38.4206 39.4687 48.3247 54.9050 55.1956 60.7219
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_9/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.6666667 0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 4.99s CPU 5.40s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.3333333 -0.3333333 0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.3333333 -0.3333333 1.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_10/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.3333-0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.3333-0.3333 1.0633 ( 575 PWs) bands (ev):
|
|
|
|
-0.3166 2.3555 4.6017 8.9890 20.3326 26.9594 27.7913 29.0189
|
|
31.3632 38.1404 39.1372 47.7059 54.7199 54.8749 59.7536
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_10/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 -0.3333333 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 5.58s CPU 6.04s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.6666667 0.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.6666667 0.0000000 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_11/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.6667 0.0000 0.7300 ( 571 PWs) bands (ev):
|
|
|
|
0.2488 2.4807 3.9606 8.5784 20.1509 26.6900 27.5887 29.5205
|
|
31.7468 38.4206 39.4687 48.3247 54.9050 55.1956 60.7219
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_11/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.6666667 0.0000000 0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 6.17s CPU 6.67s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -0.6666667 0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 234
|
|
Max 92 92 31 1162 1162 238
|
|
Sum 367 367 121 4645 4645 941
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -0.6666667 1.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_12/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000-0.6667 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000-0.6667 1.3967 ( 576 PWs) bands (ev):
|
|
|
|
-0.8646 3.1750 4.3124 9.1717 20.7219 26.3654 28.5232 29.0371
|
|
30.7854 37.2583 39.3964 47.9360 53.7230 55.5549 60.1676
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_12/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 -0.6666667 0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 6.77s CPU 7.31s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 234
|
|
Max 92 92 31 1162 1162 238
|
|
Sum 367 367 121 4645 4645 941
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 1.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_13/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000 0.0000 1.3967 ( 576 PWs) bands (ev):
|
|
|
|
-4.6330 7.7654 8.7229 8.7229 18.1855 22.6217 27.3177 27.3177
|
|
35.3668 37.0280 45.4460 48.7158 48.7158 52.1173 54.4006
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_13/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 7.35s CPU 7.95s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.3333333 0.3333333 0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.3333333 0.3333333 1.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_14/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.3333 0.3333 1.0633 ( 575 PWs) bands (ev):
|
|
|
|
-0.3166 2.3555 4.6017 8.9890 20.3326 26.9594 27.7913 29.0189
|
|
31.3632 38.1404 39.1372 47.7059 54.7199 54.8749 59.7536
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_14/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 0.3333333 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 7.92s CPU 8.56s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.3333333 -0.3333333 1.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 34 1161 1161 259
|
|
Max 92 92 35 1162 1162 260
|
|
Sum 367 367 139 4645 4645 1037
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.3333333 -0.3333333 1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.3333333 -0.3333333 1.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_15/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.3333-0.3333 1.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.3333-0.3333 1.7300 ( 575 PWs) bands (ev):
|
|
|
|
-5.2776 4.9955 11.2207 11.7269 22.0002 22.4098 22.9702 29.2696
|
|
35.0246 36.4657 37.8232 39.8422 54.2423 55.4121 56.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_15/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 -0.3333333 1.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 8.51s CPU 9.19s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.6666667 -0.6666667 -0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.6666667 -0.6666667 -0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.6666667 -0.6666667 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_16/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.6667-0.6667-0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.6667-0.6667 0.7300 ( 575 PWs) bands (ev):
|
|
|
|
-5.2776 4.9955 11.2207 11.7269 22.0002 22.4098 22.9702 29.2696
|
|
35.0246 36.4657 37.8232 39.8422 54.2423 55.4121 56.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_16/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.6666667 -0.6666667 -0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 9.13s CPU 9.87s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -1.0000000 -0.3333333 -0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -1.0000000 -0.3333333 -0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -1.0000000 -0.3333333 0.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_17/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-1.0000-0.3333-0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-1.0000-0.3333 0.3967 ( 576 PWs) bands (ev):
|
|
|
|
-0.8646 3.1750 4.3124 9.1717 20.7219 26.3654 28.5232 29.0371
|
|
30.7854 37.2583 39.3964 47.9360 53.7230 55.5549 60.1676
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_17/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -1.0000000 -0.3333333 -0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 9.74s CPU 10.52s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.3333333 -1.0000000 0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 234
|
|
Max 92 92 31 1162 1162 238
|
|
Sum 367 367 121 4645 4645 941
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.3333333 -1.0000000 0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.3333333 -1.0000000 1.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_18/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.3333-1.0000 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.3333-1.0000 1.0633 ( 576 PWs) bands (ev):
|
|
|
|
-3.8594 6.6307 8.2008 8.3293 18.2749 21.8311 28.0941 28.2544
|
|
35.8637 37.2777 45.9543 49.0501 49.3499 53.3157 54.4070
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_18/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 -1.0000000 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 10.35s CPU 11.18s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.3333333 0.3333333 -0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 181
|
|
Max 92 92 28 1162 1162 182
|
|
Sum 367 367 109 4645 4645 725
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.3333333 0.3333333 0.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_19/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.3333 0.3333 0.3967 ( 580 PWs) bands (ev):
|
|
|
|
-4.5065 3.6028 11.0859 11.3686 22.0964 22.5896 23.2088 29.4140
|
|
35.1865 37.2277 38.5953 39.5860 52.3304 53.6124 58.4673
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_19/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 0.3333333 -0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 10.97s CPU 11.84s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.6666667 -0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 205
|
|
Max 92 92 31 1162 1162 206
|
|
Sum 367 367 121 4645 4645 821
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 0.6666667 -0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.6666667 0.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_20/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000 0.6667-0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000 0.6667 0.0633 ( 576 PWs) bands (ev):
|
|
|
|
-3.8594 6.6307 8.2008 8.3293 18.2749 21.8311 28.0941 28.2544
|
|
35.8637 37.2777 45.9543 49.0501 49.3499 53.3157 54.4070
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_20/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 -0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 11.53s CPU 12.46s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.6666667 0.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.6666667 0.0000000 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_21/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.6667 0.0000 0.7300 ( 571 PWs) bands (ev):
|
|
|
|
0.2488 2.4807 3.9606 8.5784 20.1509 26.6900 27.5887 29.5205
|
|
31.7468 38.4206 39.4687 48.3247 54.9050 55.1956 60.7219
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_21/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 0.0000000 0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 12.14s CPU 13.11s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.6666667 0.6666667 -0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.6666667 0.6666667 -0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.6666667 0.6666667 0.7300000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_22/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.6667 0.6667-0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.6667 0.6667 0.7300 ( 575 PWs) bands (ev):
|
|
|
|
-5.2776 4.9955 11.2207 11.7269 22.0002 22.4098 22.9702 29.2696
|
|
35.0246 36.4657 37.8232 39.8422 54.2423 55.4121 56.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_22/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 0.6666667 -0.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 12.73s CPU 13.75s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.3333333 1.0000000 -0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.3333333 1.0000000 -0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.3333333 1.0000000 0.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_23/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.3333 1.0000-0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.3333 1.0000 0.3967 ( 576 PWs) bands (ev):
|
|
|
|
-0.8646 3.1750 4.3124 9.1717 20.7219 26.3654 28.5232 29.0371
|
|
30.7854 37.2583 39.3964 47.9360 53.7230 55.5549 60.1676
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_23/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 1.0000000 -0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 13.31s CPU 14.40s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.0000000 0.3333333 0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 234
|
|
Max 92 92 31 1162 1162 238
|
|
Sum 367 367 121 4645 4645 941
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 1.0000000 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 1.0000000 0.3333333 1.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_24/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 1.0000 0.3333 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 1.0000 0.3333 1.0633 ( 576 PWs) bands (ev):
|
|
|
|
-3.8594 6.6307 8.2008 8.3293 18.2749 21.8311 28.0941 28.2544
|
|
35.8637 37.2777 45.9543 49.0501 49.3499 53.3157 54.4070
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_24/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 1.0000000 0.3333333 0.3333333 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 13.91s CPU 15.05s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 -0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 181
|
|
Max 92 92 28 1162 1162 182
|
|
Sum 367 367 109 4645 4645 725
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.0000000 0.0000000 -0.6666667), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 0.0633333), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_25/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.2
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.0000 0.0000-0.6667 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073 18.1096 21.7017 28.2493 28.2493
|
|
35.8150 37.3725 46.4148 49.1332 49.1332 53.6193 54.4333
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.0000 0.0000 0.0633 ( 553 PWs) bands (ev):
|
|
|
|
-8.0148 13.6565 13.6565 13.7323 19.4769 19.7010 19.7010 28.2697
|
|
33.4334 39.4571 41.1075 41.8295 41.8295 43.2356 49.2440
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_25/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 -0.6666667 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 14.50s CPU 15.69s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.3333333 0.3333333 -1.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1161 1161 216
|
|
Max 93 93 31 1162 1162 218
|
|
Sum 367 367 121 4645 4645 869
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( -0.3333333 0.3333333 -1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.3333333 0.3333333 -0.2700000), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.99 MB
|
|
|
|
Estimated total dynamical RAM > 3.94 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_26/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 12.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k =-0.3333 0.3333-1.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606 20.3022 27.0803 27.7713 29.4008
|
|
30.9900 37.9671 39.1785 48.2045 54.4488 55.1207 60.5714
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k =-0.3333 0.3333-0.2700 ( 575 PWs) bands (ev):
|
|
|
|
-5.2776 4.9955 11.2207 11.7269 22.0002 22.4098 22.9702 29.2696
|
|
35.0246 36.4657 37.8232 39.8422 54.2423 55.4121 56.6030
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_26/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3333333 0.3333333 -1.0000000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 15.04s CPU 16.27s 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
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.3333333 -0.3333333 -0.3333333
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 181
|
|
Max 92 92 28 1162 1162 182
|
|
Sum 367 367 109 4645 4645 725
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 15
|
|
kinetic-energy cutoff = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 4
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
k( 2) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.3333333 -0.3333333 0.3966667), wk = 0.0000000
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.98 MB
|
|
|
|
Estimated total dynamical RAM > 3.93 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_27/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.5
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192 19.5055 19.5055 19.5055 28.2514
|
|
33.3673 41.0591 41.0591 41.7395 41.7395 41.7395 48.8957
|
|
|
|
k = 0.3333-0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198 22.2558 22.2558 23.0190 29.4306
|
|
35.0955 37.4899 37.4899 39.5387 53.8626 53.8626 58.3677
|
|
|
|
k = 0.0000 0.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-3.0928 5.6130 7.9595 7.9595 18.0834 20.8964 29.1116 29.1116
|
|
36.2425 37.6211 47.4801 48.8331 48.8331 55.2858 55.4376
|
|
|
|
k = 0.3333-0.3333 0.3967 ( 580 PWs) bands (ev):
|
|
|
|
-4.5065 3.6028 11.0859 11.3686 22.0964 22.5896 23.2088 29.4140
|
|
35.1865 37.2277 38.5953 39.5860 52.3304 53.6124 58.4673
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_27/diam.save/
|
|
|
|
electron-phonon of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-20
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 )
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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)
|
|
1 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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|
|
Computing dynamical matrix for
|
|
q = ( 0.3333333 -0.3333333 -0.3333333 )
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|
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No symmetry!
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G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
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number of k points= 4
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
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|
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Mode symmetry, C_1 (1) point group:
|
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|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A To be done
|
|
|
|
Representation 2 1 modes -A To be done
|
|
|
|
Representation 3 1 modes -A To be done
|
|
|
|
Representation 4 1 modes -A To be done
|
|
|
|
Representation 5 1 modes -A To be done
|
|
|
|
Representation 6 1 modes -A To be done
|
|
|
|
|
|
PHONON : 15.63s CPU 16.91s 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
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.28s CPU 0.28s WALL ( 26 calls)
|
|
electrons : 3.24s CPU 3.36s WALL ( 26 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 26 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 26 calls)
|
|
hinit0 : 0.22s CPU 0.22s WALL ( 26 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.24s CPU 3.36s WALL ( 26 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 536 calls)
|
|
cegterg : 2.93s CPU 3.04s WALL ( 104 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.85s CPU 0.88s WALL ( 1305 calls)
|
|
h_psi : 10.96s CPU 11.78s WALL ( 10689 calls)
|
|
g_psi : 0.04s CPU 0.03s WALL ( 1201 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.29s CPU 0.31s WALL ( 10689 calls)
|
|
vloc_psi : 10.46s CPU 11.20s WALL ( 10689 calls)
|
|
add_vuspsi : 0.14s CPU 0.16s WALL ( 10689 calls)
|
|
|
|
General routines
|
|
calbec : 0.46s CPU 0.46s WALL ( 20131 calls)
|
|
fft : 0.06s CPU 0.07s WALL ( 567 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 324 calls)
|
|
fftw : 10.46s CPU 11.19s WALL ( 184454 calls)
|
|
davcio : 0.13s CPU 0.40s WALL ( 6518 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.98s CPU 1.23s WALL ( 185345 calls)
|
|
fft_scatt_yz : 3.12s CPU 2.76s WALL ( 185345 calls)
|
|
|
|
PHONON : 16.05s CPU 17.38s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.15s CPU 0.16s WALL ( 27 calls)
|
|
phq_init : 0.15s CPU 0.15s WALL ( 27 calls)
|
|
|
|
phq_init : 0.15s CPU 0.15s WALL ( 27 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
init_us_1 : 0.08s CPU 0.08s WALL ( 27 calls)
|
|
|
|
|
|
|
|
|
|
dvqpsi_us : 0.68s CPU 0.74s WALL ( 324 calls)
|
|
ortho : 0.03s CPU 0.03s WALL ( 378 calls)
|
|
cgsolve : 10.02s CPU 10.72s WALL ( 324 calls)
|
|
|
|
dvqpsi_us : 0.68s CPU 0.74s WALL ( 324 calls)
|
|
dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 324 calls)
|
|
|
|
cgsolve : 10.02s CPU 10.72s WALL ( 324 calls)
|
|
ch_psi : 9.73s CPU 10.48s WALL ( 9226 calls)
|
|
|
|
ch_psi : 9.73s CPU 10.48s WALL ( 9226 calls)
|
|
h_psi : 10.96s CPU 11.78s WALL ( 10689 calls)
|
|
last : 0.67s CPU 0.70s WALL ( 9226 calls)
|
|
|
|
h_psi : 10.96s CPU 11.78s WALL ( 10689 calls)
|
|
add_vuspsi : 0.14s CPU 0.16s WALL ( 10689 calls)
|
|
|
|
|
|
|
|
Electron-phonon coupling
|
|
elphon : 1.52s CPU 1.89s WALL ( 27 calls)
|
|
elphel : 1.04s CPU 1.14s WALL ( 162 calls)
|
|
|
|
Fourier interpolation of dVscf
|
|
dvscf_r2q : 0.48s CPU 0.75s WALL ( 27 calls)
|
|
dvscf_davcio : 0.12s CPU 0.38s WALL ( 4374 calls)
|
|
dvscf_scatgr : 0.25s CPU 0.25s WALL ( 4374 calls)
|
|
dvscf_bare : 0.02s CPU 0.03s WALL ( 27 calls)
|
|
|
|
El-ph coupling for electron self-energy
|
|
ahc_elph : 10.20s CPU 10.92s WALL ( 27 calls)
|
|
ahc_upfan : 10.15s CPU 10.85s WALL ( 54 calls)
|
|
ahc_dw : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
ahc_gkk : 0.01s CPU 0.01s WALL ( 54 calls)
|
|
ahc_gauge : 0.04s CPU 0.04s WALL ( 54 calls)
|
|
|
|
General routines
|
|
calbec : 0.46s CPU 0.46s WALL ( 20131 calls)
|
|
fft : 0.06s CPU 0.07s WALL ( 567 calls)
|
|
ffts : 0.04s CPU 0.05s WALL ( 324 calls)
|
|
fftw : 10.46s CPU 11.19s WALL ( 184454 calls)
|
|
davcio : 0.13s CPU 0.40s WALL ( 6518 calls)
|
|
|
|
|
|
PHONON : 16.05s CPU 17.38s WALL
|
|
|
|
|
|
This run was terminated on: 17:37:51 14Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|