mirror of https://gitlab.com/QEF/q-e.git
12642 lines
454 KiB
Plaintext
12642 lines
454 KiB
Plaintext
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Program PHONON v.6.5 starts on 14Apr2020 at 17:37:52
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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 ( 4, 4, 4) uniform grid of q-points
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( 64 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 -0.250000000 0.250000000 -0.250000000
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3 0.500000000 -0.500000000 0.500000000
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4 0.250000000 -0.250000000 0.250000000
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5 0.250000000 0.250000000 0.250000000
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6 0.000000000 0.500000000 0.000000000
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7 0.750000000 -0.250000000 0.750000000
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8 0.500000000 0.000000000 0.500000000
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9 -0.500000000 -0.500000000 -0.500000000
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10 -0.750000000 -0.250000000 -0.750000000
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11 0.000000000 -1.000000000 0.000000000
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12 -0.250000000 -0.750000000 -0.250000000
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13 -0.250000000 -0.250000000 -0.250000000
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14 -0.500000000 0.000000000 -0.500000000
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15 0.250000000 -0.750000000 0.250000000
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16 0.000000000 -0.500000000 0.000000000
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17 -0.250000000 -0.250000000 0.250000000
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18 -0.500000000 0.000000000 0.000000000
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19 0.250000000 -0.750000000 0.750000000
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20 0.000000000 -0.500000000 0.500000000
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21 0.000000000 0.000000000 0.500000000
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22 -0.250000000 0.250000000 0.250000000
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23 0.500000000 -0.500000000 1.000000000
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24 0.250000000 -0.250000000 0.750000000
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25 -0.750000000 -0.750000000 -0.250000000
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26 -1.000000000 -0.500000000 -0.500000000
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27 -0.250000000 -1.250000000 0.250000000
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28 -0.500000000 -1.000000000 0.000000000
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29 -0.500000000 -0.500000000 0.000000000
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30 -0.750000000 -0.250000000 -0.250000000
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31 0.000000000 -1.000000000 0.500000000
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32 -0.250000000 -0.750000000 0.250000000
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33 0.500000000 0.500000000 -0.500000000
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34 0.250000000 0.750000000 -0.750000000
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35 1.000000000 0.000000000 0.000000000
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36 0.750000000 0.250000000 -0.250000000
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37 0.750000000 0.750000000 -0.250000000
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38 0.500000000 1.000000000 -0.500000000
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39 1.250000000 0.250000000 0.250000000
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40 1.000000000 0.500000000 0.000000000
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41 0.000000000 0.000000000 -1.000000000
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42 -0.250000000 0.250000000 -1.250000000
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43 0.500000000 -0.500000000 -0.500000000
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44 0.250000000 -0.250000000 -0.750000000
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45 0.250000000 0.250000000 -0.750000000
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46 0.000000000 0.500000000 -1.000000000
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47 0.750000000 -0.250000000 -0.250000000
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48 0.500000000 0.000000000 -0.500000000
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49 0.250000000 0.250000000 -0.250000000
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50 0.000000000 0.500000000 -0.500000000
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51 0.750000000 -0.250000000 0.250000000
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52 0.500000000 0.000000000 0.000000000
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53 0.500000000 0.500000000 0.000000000
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54 0.250000000 0.750000000 -0.250000000
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55 1.000000000 0.000000000 0.500000000
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56 0.750000000 0.250000000 0.250000000
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57 -0.250000000 -0.250000000 -0.750000000
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58 -0.500000000 0.000000000 -1.000000000
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59 0.250000000 -0.750000000 -0.250000000
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60 0.000000000 -0.500000000 -0.500000000
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61 0.000000000 0.000000000 -0.500000000
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62 -0.250000000 0.250000000 -0.750000000
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63 0.500000000 -0.500000000 0.000000000
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64 0.250000000 -0.250000000 -0.250000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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electron-phonon of diamond on a fine 444 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 : 0.86s CPU 0.89s 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_dw for ik = 1
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Computing ahc_gkk 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 = -0.2500000 0.2500000 -0.2500000
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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 fine 444 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) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000
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k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
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k( 4) = ( -0.2500000 0.2500000 0.4800000), 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 = 12.2
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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 =-0.2500 0.2500-0.2500 ( 573 PWs) bands (ev):
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-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
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34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
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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 =-0.2500 0.2500 0.4800 ( 579 PWs) bands (ev):
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-4.7227 4.7193 10.3062 10.8071 21.0675 23.9222 24.1891 27.8209
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35.2066 36.1050 40.2901 41.1098 52.2147 56.1066 56.6078
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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 fine 444 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 = ( -0.2500000 0.2500000 -0.2500000 )
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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 : 1.08s CPU 1.13s 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_gkk for ik = 2
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AHC e-ph calculation done
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Calculation of q = 0.5000000 -0.5000000 0.5000000
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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 234
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Max 92 92 31 1162 1162 238
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Sum 367 367 121 4645 4645 941
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|
|
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Title:
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electron-phonon of diamond on a fine 444 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) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
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k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
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k( 4) = ( 0.5000000 -0.5000000 1.2300000), 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 > 3.94 MB
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|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.8
|
|
|
|
total cpu time spent up to now is 0.3 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 = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256 22.4206 22.4206 23.4372 29.6658
|
|
36.0248 38.5289 40.3069 40.3069 48.6822 48.6822 60.5601
|
|
|
|
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 = 0.5000-0.5000 1.2300 ( 579 PWs) bands (ev):
|
|
|
|
-2.9770 2.2626 8.8795 10.7960 22.1838 23.2732 24.7863 29.4695
|
|
34.4675 36.9050 38.9526 42.9372 51.3947 53.4790 57.2051
|
|
|
|
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 fine 444 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 = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
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 : 1.28s CPU 1.36s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.2500000 0.9800000), 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 = 11.2
|
|
|
|
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 = 0.2500-0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 = 0.2500-0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
0.8163 2.0193 4.1092 8.2595 19.6198 24.8298 28.5676 29.9838
|
|
32.9086 38.7203 40.2007 48.6282 54.2327 56.5048 60.5130
|
|
|
|
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 fine 444 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 = ( 0.2500000 -0.2500000 0.2500000 )
|
|
|
|
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 : 1.50s CPU 1.60s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 0.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 0.2500000 0.9800000), 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 = 0.2500 0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 = 0.2500 0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
0.8163 2.0193 4.1092 8.2595 19.6198 24.8298 28.5676 29.9838
|
|
32.9086 38.7203 40.2007 48.6282 54.2327 56.5048 60.5130
|
|
|
|
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 fine 444 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 = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
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 : 1.71s CPU 1.83s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.5000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.5000000 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_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 = 11.2
|
|
|
|
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 = 0.0000 0.5000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 0.5000 0.7300 ( 574 PWs) bands (ev):
|
|
|
|
-1.0329 3.4831 4.6767 8.4058 22.1835 24.8278 27.5383 28.9192
|
|
31.9893 37.1417 40.5742 47.3912 53.4114 56.3020 58.6223
|
|
|
|
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 fine 444 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 0.5000000 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 : 1.91s CPU 2.06s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 31 1161 1161 241
|
|
Max 92 92 32 1162 1162 242
|
|
Sum 367 367 127 4645 4645 965
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 -0.2500000 1.4800000), 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_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 = 11.0
|
|
|
|
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 = 0.7500-0.2500 0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500-0.2500 1.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
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 fine 444 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 = ( 0.7500000 -0.2500000 0.7500000 )
|
|
|
|
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 : 2.11s CPU 2.29s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 0.0000000 1.2300000), 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_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 = 10.8
|
|
|
|
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 = 0.5000 0.0000 0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000 0.0000 1.2300 ( 572 PWs) bands (ev):
|
|
|
|
-0.5668 3.2575 4.5708 7.8683 22.4599 24.8705 27.3152 28.7224
|
|
32.3294 37.2527 41.1408 47.2165 53.9154 56.5519 58.9786
|
|
|
|
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 fine 444 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 = ( 0.5000000 0.0000000 0.5000000 )
|
|
|
|
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 : 2.32s CPU 2.53s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 -0.5000000 -0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.2300000), 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_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 = 10.8
|
|
|
|
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 =-0.5000-0.5000-0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256 22.4206 22.4206 23.4372 29.6658
|
|
36.0248 38.5289 40.3069 40.3069 48.6822 48.6822 60.5601
|
|
|
|
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 =-0.5000-0.5000 0.2300 ( 579 PWs) bands (ev):
|
|
|
|
-2.9770 2.2626 8.8795 10.7960 22.1838 23.2732 24.7863 29.4695
|
|
34.4675 36.9050 38.9526 42.9372 51.3947 53.4790 57.2051
|
|
|
|
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 fine 444 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 = ( -0.5000000 -0.5000000 -0.5000000 )
|
|
|
|
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 : 2.53s CPU 2.77s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.7500000 -0.2500000 -0.7500000
|
|
|
|
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 fine 444 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) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.7500000 -0.2500000 -0.0200000), 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_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 = 11.2
|
|
|
|
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 =-0.7500-0.2500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.7500-0.2500-0.0200 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
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 fine 444 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 = ( -0.7500000 -0.2500000 -0.7500000 )
|
|
|
|
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 : 2.74s CPU 3.00s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -1.0000000 0.7300000), 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_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 = 10.8
|
|
|
|
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 = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862 18.6944 18.6944 31.1167 31.1167
|
|
37.5808 37.5808 46.8438 46.8438 53.1009 53.1009 63.5534
|
|
|
|
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 = 0.0000-1.0000 0.7300 ( 580 PWs) bands (ev):
|
|
|
|
1.3893 1.3893 6.0857 6.0857 21.1542 21.1542 29.6363 29.6363
|
|
36.3137 36.3137 45.3973 45.3973 56.9249 56.9249 59.4977
|
|
|
|
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 fine 444 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 -1.0000000 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 : 2.96s CPU 3.24s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -0.7500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -0.7500000 0.4800000), 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 = 11.0
|
|
|
|
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 =-0.2500-0.7500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500-0.7500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
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 fine 444 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 = ( -0.2500000 -0.7500000 -0.2500000 )
|
|
|
|
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 : 3.18s CPU 3.47s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -0.2500000 0.4800000), 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 = 12.2
|
|
|
|
total cpu time spent up to now is 1.8 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 =-0.2500-0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 =-0.2500-0.2500 0.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.7227 4.7193 10.3062 10.8071 21.0675 23.9222 24.1891 27.8209
|
|
35.2066 36.1050 40.2901 41.1098 52.2147 56.1066 56.6078
|
|
|
|
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 fine 444 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 = ( -0.2500000 -0.2500000 -0.2500000 )
|
|
|
|
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 : 3.40s CPU 3.71s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 0.0000000 -0.5000000
|
|
|
|
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 fine 444 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) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 0.0000000 0.2300000), 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 = 11.0
|
|
|
|
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 =-0.5000 0.0000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 =-0.5000 0.0000 0.2300 ( 574 PWs) bands (ev):
|
|
|
|
-5.2018 7.4657 8.3065 10.7938 20.2755 24.3024 25.7103 25.7876
|
|
35.0602 35.7774 40.3293 47.5250 47.6215 54.5423 55.9941
|
|
|
|
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 fine 444 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 = ( -0.5000000 0.0000000 -0.5000000 )
|
|
|
|
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 : 3.61s CPU 3.94s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.7500000 0.2500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.7500000 0.9800000), 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_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 = 11.2
|
|
|
|
total cpu time spent up to now is 2.1 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 = 0.2500-0.7500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500-0.7500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
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 fine 444 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 = ( 0.2500000 -0.7500000 0.2500000 )
|
|
|
|
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 4.17s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -0.5000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 -0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -0.5000000 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_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 = 11.2
|
|
|
|
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 = 0.0000-0.5000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 = 0.0000-0.5000 0.7300 ( 574 PWs) bands (ev):
|
|
|
|
-1.0329 3.4831 4.6767 8.4058 22.1835 24.8278 27.5383 28.9192
|
|
31.9893 37.1417 40.5742 47.3912 53.4114 56.3020 58.6223
|
|
|
|
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 fine 444 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 -0.5000000 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 : 4.02s CPU 4.40s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -0.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -0.2500000 0.9800000), 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_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 = 11.2
|
|
|
|
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 =-0.2500-0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 =-0.2500-0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
0.8163 2.0193 4.1092 8.2595 19.6198 24.8298 28.5676 29.9838
|
|
32.9086 38.7203 40.2007 48.6282 54.2327 56.5048 60.5130
|
|
|
|
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 fine 444 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 = ( -0.2500000 -0.2500000 0.2500000 )
|
|
|
|
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 : 4.23s CPU 4.64s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 0.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 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_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 =-0.5000 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 =-0.5000 0.0000 0.7300 ( 574 PWs) bands (ev):
|
|
|
|
-1.0329 3.4831 4.6767 8.4058 22.1835 24.8278 27.5383 28.9192
|
|
31.9893 37.1417 40.5742 47.3912 53.4114 56.3020 58.6223
|
|
|
|
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 fine 444 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 = ( -0.5000000 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 : 4.44s CPU 4.87s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.7500000 0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 31 1161 1161 241
|
|
Max 92 92 32 1162 1162 242
|
|
Sum 367 367 127 4645 4645 965
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.7500000 1.4800000), 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_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 = 11.0
|
|
|
|
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 = 0.2500-0.7500 0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500-0.7500 1.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
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 fine 444 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 = ( 0.2500000 -0.7500000 0.7500000 )
|
|
|
|
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 : 4.65s CPU 5.10s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -0.5000000 0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -0.5000000 1.2300000), 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_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 = 10.8
|
|
|
|
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 = 0.0000-0.5000 0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.0000-0.5000 1.2300 ( 572 PWs) bands (ev):
|
|
|
|
-0.5668 3.2575 4.5708 7.8683 22.4599 24.8705 27.3152 28.7224
|
|
32.3294 37.2527 41.1408 47.2165 53.9154 56.5519 58.9786
|
|
|
|
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 fine 444 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 -0.5000000 0.5000000 )
|
|
|
|
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 : 4.86s CPU 5.33s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 1.2300000), 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 = 10.8
|
|
|
|
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 = 0.0000 0.0000 0.5000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 1.2300 ( 568 PWs) bands (ev):
|
|
|
|
-2.5540 4.9158 7.7760 7.7760 18.0958 20.4476 29.6060 29.6060
|
|
36.4961 37.7255 48.2025 48.4435 48.4435 56.4189 56.4190
|
|
|
|
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 fine 444 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 0.5000000 )
|
|
|
|
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 : 5.07s CPU 5.57s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 0.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 0.2500000 0.9800000), 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_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 = 11.2
|
|
|
|
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 =-0.2500 0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 =-0.2500 0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
0.8163 2.0193 4.1092 8.2595 19.6198 24.8298 28.5676 29.9838
|
|
32.9086 38.7203 40.2007 48.6282 54.2327 56.5048 60.5130
|
|
|
|
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 fine 444 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 = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
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 : 5.28s CPU 5.80s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 1.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 34 1161 1161 266
|
|
Max 92 92 35 1162 1162 267
|
|
Sum 367 367 139 4645 4645 1067
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 -0.5000000 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 > 3.95 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 = 11.0
|
|
|
|
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 = 0.5000-0.5000 1.0000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000-0.5000 1.7300 ( 577 PWs) bands (ev):
|
|
|
|
-2.8167 1.7784 9.3789 10.8243 22.2503 23.0701 24.4370 29.5855
|
|
34.7491 37.5348 38.8929 42.2203 50.7596 52.4832 58.1793
|
|
|
|
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 fine 444 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 = ( 0.5000000 -0.5000000 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 : 5.50s CPU 6.04s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.2500000 0.7500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.2500000 1.4800000), 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_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 = 12.0
|
|
|
|
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 = 0.2500-0.2500 0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500-0.2500 1.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.3579 4.3725 10.0268 10.3367 20.9090 24.3569 24.6619 27.4100
|
|
35.2272 36.3824 40.9504 41.5523 51.4217 56.6084 56.6679
|
|
|
|
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 fine 444 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 = ( 0.2500000 -0.2500000 0.7500000 )
|
|
|
|
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 : 5.72s CPU 6.28s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.7500000 -0.7500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.7500000 -0.7500000 0.4800000), 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_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 = 12.0
|
|
|
|
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 =-0.7500-0.7500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.7500-0.7500 0.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.3579 4.3725 10.0268 10.3367 20.9090 24.3569 24.6619 27.4100
|
|
35.2272 36.3824 40.9504 41.5523 51.4217 56.6084 56.6679
|
|
|
|
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 fine 444 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 = ( -0.7500000 -0.7500000 -0.2500000 )
|
|
|
|
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 : 5.93s CPU 6.52s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -1.0000000 -0.5000000 -0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -1.0000000 -0.5000000 0.2300000), 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 > 3.95 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 = 10.8
|
|
|
|
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 =-1.0000-0.5000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 =-1.0000-0.5000 0.2300 ( 572 PWs) bands (ev):
|
|
|
|
-0.5668 3.2575 4.5708 7.8683 22.4599 24.8705 27.3152 28.7224
|
|
32.3294 37.2527 41.1408 47.2165 53.9154 56.5519 58.9786
|
|
|
|
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 fine 444 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 -0.5000000 -0.5000000 )
|
|
|
|
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 : 6.15s CPU 6.75s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -1.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( -0.2500000 -1.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -1.2500000 0.9800000), 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 > 3.95 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 = 11.2
|
|
|
|
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 =-0.2500-1.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500-1.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
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 fine 444 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 = ( -0.2500000 -1.2500000 0.2500000 )
|
|
|
|
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 : 6.36s CPU 6.98s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 -1.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 -1.0000000 0.7300000), 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_28/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 4.0 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 =-0.5000-1.0000 0.0000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 =-0.5000-1.0000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-5.0180 7.0917 7.9509 10.9209 20.8606 23.9121 25.7229 26.2267
|
|
35.0649 35.5784 39.7571 47.7328 47.8369 54.4021 56.3020
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_28/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.5000000 -1.0000000 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 : 6.57s CPU 7.21s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 -0.5000000 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 fine 444 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) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 -0.5000000 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_29/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 4.1 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 =-0.5000-0.5000 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 =-0.5000-0.5000 0.7300 ( 577 PWs) bands (ev):
|
|
|
|
-2.8167 1.7784 9.3789 10.8243 22.2503 23.0701 24.4370 29.5855
|
|
34.7491 37.5348 38.8929 42.2203 50.7596 52.4832 58.1793
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_29/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.5000000 -0.5000000 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 : 6.78s CPU 7.45s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.7500000 -0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.7500000 -0.2500000 0.4800000), 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_30/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 4.3 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 =-0.7500-0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.7500-0.2500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_30/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.7500000 -0.2500000 -0.2500000 )
|
|
|
|
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 : 6.99s CPU 7.68s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.5000000
|
|
|
|
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 fine 444 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 -1.0000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -1.0000000 1.2300000), 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_31/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 4.4 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 = 0.0000-1.0000 0.5000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 = 0.0000-1.0000 1.2300 ( 578 PWs) bands (ev):
|
|
|
|
1.2808 1.2808 6.3495 6.3495 20.5464 20.5464 30.0691 30.0691
|
|
36.5638 36.5638 45.6048 45.6048 56.1818 56.1818 59.9123
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_31/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 -1.0000000 0.5000000 )
|
|
|
|
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 : 7.21s CPU 7.91s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -0.7500000 0.2500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -0.7500000 0.9800000), 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_32/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 4.5 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 =-0.2500-0.7500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500-0.7500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_32/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.2500000 -0.7500000 0.2500000 )
|
|
|
|
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 : 7.42s CPU 8.15s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.5000000 -0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 0.5000000 0.2300000), 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_33/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.8
|
|
|
|
total cpu time spent up to now is 4.7 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 = 0.5000 0.5000-0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256 22.4206 22.4206 23.4372 29.6658
|
|
36.0248 38.5289 40.3069 40.3069 48.6822 48.6822 60.5601
|
|
|
|
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 = 0.5000 0.5000 0.2300 ( 579 PWs) bands (ev):
|
|
|
|
-2.9770 2.2626 8.8795 10.7960 22.1838 23.2732 24.7863 29.4695
|
|
34.4675 36.9050 38.9526 42.9372 51.3947 53.4790 57.2051
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_33/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 0.5000000 -0.5000000 )
|
|
|
|
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 : 7.62s CPU 8.38s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 0.7500000 -0.7500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 0.7500000 -0.0200000), 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_34/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 4.8 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 = 0.2500 0.7500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500 0.7500-0.0200 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_34/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 0.7500000 -0.7500000 )
|
|
|
|
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 : 7.83s CPU 8.61s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.0000000 0.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 1.0000000 0.0000000 0.7300000), 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_35/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.8
|
|
|
|
total cpu time spent up to now is 5.0 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 = 1.0000 0.0000 0.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862 18.6944 18.6944 31.1167 31.1167
|
|
37.5808 37.5808 46.8438 46.8438 53.1009 53.1009 63.5534
|
|
|
|
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 0.0000 0.7300 ( 580 PWs) bands (ev):
|
|
|
|
1.3893 1.3893 6.0857 6.0857 21.1542 21.1542 29.6363 29.6363
|
|
36.3137 36.3137 45.3973 45.3973 56.9249 56.9249 59.4977
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_35/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 0.0000000 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 : 8.04s CPU 8.84s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 0.2500000 0.4800000), 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_36/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 5.1 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 = 0.7500 0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500 0.2500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_36/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.7500000 0.2500000 -0.2500000 )
|
|
|
|
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 : 8.24s CPU 9.07s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 0.7500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 0.7500000 0.4800000), 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_37/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 5.3 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 = 0.7500 0.7500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500 0.7500 0.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.3579 4.3725 10.0268 10.3367 20.9090 24.3569 24.6619 27.4100
|
|
35.2272 36.3824 40.9504 41.5523 51.4217 56.6084 56.6679
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_37/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.7500000 0.7500000 -0.2500000 )
|
|
|
|
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 : 8.46s CPU 9.31s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 1.0000000 -0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 1.0000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 1.0000000 0.2300000), 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 > 3.95 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_38/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.8
|
|
|
|
total cpu time spent up to now is 5.4 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 = 0.5000 1.0000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000 1.0000 0.2300 ( 572 PWs) bands (ev):
|
|
|
|
-0.5668 3.2575 4.5708 7.8683 22.4599 24.8705 27.3152 28.7224
|
|
32.3294 37.2527 41.1408 47.2165 53.9154 56.5519 58.9786
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_38/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 1.0000000 -0.5000000 )
|
|
|
|
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 : 8.67s CPU 9.54s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.2500000 0.2500000 0.2500000
|
|
|
|
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 fine 444 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) = ( 1.2500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 1.2500000 0.2500000 0.9800000), 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 > 3.95 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_39/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 5.6 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 = 1.2500 0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 1.2500 0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_39/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 1.2500000 0.2500000 0.2500000 )
|
|
|
|
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 : 8.88s CPU 9.78s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.0000000 0.5000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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 0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 1.0000000 0.5000000 0.7300000), 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_40/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 5.7 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 = 1.0000 0.5000 0.0000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 0.5000 0.7300 ( 576 PWs) bands (ev):
|
|
|
|
-5.0180 7.0917 7.9509 10.9209 20.8606 23.9121 25.7229 26.2267
|
|
35.0649 35.5784 39.7571 47.7328 47.8369 54.4021 56.3020
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_40/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 0.5000000 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 : 9.10s CPU 10.01s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 -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 fine 444 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 -1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 -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_41/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is 5.9 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 = 0.0000 0.0000-1.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862 18.6944 18.6944 31.1167 31.1167
|
|
37.5808 37.5808 46.8438 46.8438 53.1009 53.1009 63.5534
|
|
|
|
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 0.0000-0.2700 ( 568 PWs) bands (ev):
|
|
|
|
-7.3586 11.8093 11.8093 12.3536 19.0554 22.1000 22.1000 27.8388
|
|
34.4529 34.7149 41.9380 43.3595 43.3595 46.7371 55.2503
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_41/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 -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 : 9.31s CPU 10.24s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 0.2500000 -1.2500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.2500000 0.2500000 -1.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 0.2500000 -0.5200000), 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 > 3.95 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_42/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 6.0 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 =-0.2500 0.2500-1.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500 0.2500-0.5200 ( 579 PWs) bands (ev):
|
|
|
|
-4.3579 4.3725 10.0268 10.3367 20.9090 24.3569 24.6619 27.4100
|
|
35.2272 36.3824 40.9504 41.5523 51.4217 56.6084 56.6679
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_42/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.2500000 0.2500000 -1.2500000 )
|
|
|
|
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 : 9.52s CPU 10.47s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 -0.5000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 -0.5000000 0.2300000), 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_43/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.8
|
|
|
|
total cpu time spent up to now is 6.1 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 = 0.5000-0.5000-0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256 22.4206 22.4206 23.4372 29.6658
|
|
36.0248 38.5289 40.3069 40.3069 48.6822 48.6822 60.5601
|
|
|
|
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 = 0.5000-0.5000 0.2300 ( 579 PWs) bands (ev):
|
|
|
|
-2.9770 2.2626 8.8795 10.7960 22.1838 23.2732 24.7863 29.4695
|
|
34.4675 36.9050 38.9526 42.9372 51.3947 53.4790 57.2051
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_43/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 -0.5000000 -0.5000000 )
|
|
|
|
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 : 9.72s CPU 10.71s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.2500000 -0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.2500000 -0.0200000), 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_44/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 6.3 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 = 0.2500-0.2500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500-0.2500-0.0200 ( 566 PWs) bands (ev):
|
|
|
|
-6.8618 9.7318 10.5189 13.0323 20.7091 22.1040 22.2681 28.3664
|
|
34.7786 34.9574 37.4446 44.0695 45.4852 52.9012 56.7066
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_44/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 -0.2500000 -0.7500000 )
|
|
|
|
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 : 9.94s CPU 10.94s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 0.2500000 -0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 0.2500000 -0.0200000), 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_45/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 6.4 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 = 0.2500 0.2500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500 0.2500-0.0200 ( 566 PWs) bands (ev):
|
|
|
|
-6.8618 9.7318 10.5189 13.0323 20.7091 22.1040 22.2681 28.3664
|
|
34.7786 34.9574 37.4446 44.0695 45.4852 52.9012 56.7066
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_45/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 0.2500000 -0.7500000 )
|
|
|
|
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 : 10.15s CPU 11.18s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.5000000 -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 fine 444 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 0.5000000 -1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.5000000 -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_46/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 6.6 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 0.5000-1.0000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 0.5000-0.2700 ( 576 PWs) bands (ev):
|
|
|
|
-5.0180 7.0917 7.9509 10.9209 20.8606 23.9121 25.7229 26.2267
|
|
35.0649 35.5784 39.7571 47.7328 47.8369 54.4021 56.3020
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_46/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 0.5000000 -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 : 10.37s CPU 11.41s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 -0.2500000 0.4800000), 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_47/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 6.7 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 = 0.7500-0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500-0.2500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_47/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.7500000 -0.2500000 -0.2500000 )
|
|
|
|
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 : 10.59s CPU 11.65s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.0000000 -0.5000000
|
|
|
|
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 fine 444 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) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 0.0000000 0.2300000), 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_48/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 6.9 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 = 0.5000 0.0000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000 0.0000 0.2300 ( 574 PWs) bands (ev):
|
|
|
|
-5.2018 7.4657 8.3065 10.7938 20.2755 24.3024 25.7103 25.7876
|
|
35.0602 35.7774 40.3293 47.5250 47.6215 54.5423 55.9941
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_48/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 0.0000000 -0.5000000 )
|
|
|
|
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 : 10.79s CPU 11.88s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 0.2500000 0.4800000), 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_49/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 7.0 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 = 0.2500 0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 = 0.2500 0.2500 0.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.7227 4.7193 10.3062 10.8071 21.0675 23.9222 24.1891 27.8209
|
|
35.2066 36.1050 40.2901 41.1098 52.2147 56.1066 56.6078
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_49/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 0.2500000 -0.2500000 )
|
|
|
|
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 : 11.00s CPU 12.21s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.5000000 -0.5000000
|
|
|
|
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 fine 444 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 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.5000000 0.2300000), 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_50/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 7.3 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 = 0.0000 0.5000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 0.5000 0.2300 ( 574 PWs) bands (ev):
|
|
|
|
-5.2018 7.4657 8.3065 10.7938 20.2755 24.3024 25.7103 25.7876
|
|
35.0602 35.7774 40.3293 47.5250 47.6215 54.5423 55.9941
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_50/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 0.5000000 -0.5000000 )
|
|
|
|
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 : 11.23s CPU 12.52s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 -0.2500000 0.2500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 -0.2500000 0.9800000), 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_51/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 7.4 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 = 0.7500-0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500-0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_51/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.7500000 -0.2500000 0.2500000 )
|
|
|
|
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 : 11.45s CPU 12.75s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.0000000 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 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_52/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 7.6 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 = 0.5000 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 = 0.5000 0.0000 0.7300 ( 574 PWs) bands (ev):
|
|
|
|
-1.0329 3.4831 4.6767 8.4058 22.1835 24.8278 27.5383 28.9192
|
|
31.9893 37.1417 40.5742 47.3912 53.4114 56.3020 58.6223
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_52/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 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 : 11.66s CPU 12.98s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.5000000 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 fine 444 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) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 0.5000000 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_53/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 7.7 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 = 0.5000 0.5000 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000 0.5000 0.7300 ( 577 PWs) bands (ev):
|
|
|
|
-2.8167 1.7784 9.3789 10.8243 22.2503 23.0701 24.4370 29.5855
|
|
34.7491 37.5348 38.8929 42.2203 50.7596 52.4832 58.1793
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_53/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 0.5000000 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 : 11.86s CPU 13.21s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 0.7500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 0.7500000 0.4800000), 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_54/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 7.9 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 = 0.2500 0.7500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500 0.7500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_54/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 0.7500000 -0.2500000 )
|
|
|
|
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 : 12.07s CPU 13.45s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.0000000 0.0000000 0.5000000
|
|
|
|
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 fine 444 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 0.0000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 1.0000000 0.0000000 1.2300000), 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_55/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 8.0 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 = 1.0000 0.0000 0.5000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 0.0000 1.2300 ( 578 PWs) bands (ev):
|
|
|
|
1.2808 1.2808 6.3495 6.3495 20.5464 20.5464 30.0691 30.0691
|
|
36.5638 36.5638 45.6048 45.6048 56.1818 56.1818 59.9123
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_55/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 0.0000000 0.5000000 )
|
|
|
|
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 : 12.28s CPU 13.68s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.7500000 0.2500000 0.2500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 30 1160 1160 222
|
|
Max 92 92 31 1162 1162 225
|
|
Sum 367 367 121 4645 4645 893
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.7500000 0.2500000 0.9800000), 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_56/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 8.2 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 = 0.7500 0.2500 0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.7500 0.2500 0.9800 ( 577 PWs) bands (ev):
|
|
|
|
-2.2881 4.8150 6.5832 7.6524 20.2993 22.5795 27.2722 29.3736
|
|
35.8335 36.7357 43.8400 47.3987 52.3462 53.7690 56.2609
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_56/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.7500000 0.2500000 0.2500000 )
|
|
|
|
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 : 12.50s CPU 13.91s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 -0.2500000 -0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 -0.2500000 -0.0200000), 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_57/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 8.3 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 =-0.2500-0.2500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500-0.2500-0.0200 ( 566 PWs) bands (ev):
|
|
|
|
-6.8618 9.7318 10.5189 13.0323 20.7091 22.1040 22.2681 28.3664
|
|
34.7786 34.9574 37.4446 44.0695 45.4852 52.9012 56.7066
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_57/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.2500000 -0.2500000 -0.7500000 )
|
|
|
|
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 : 12.71s CPU 14.15s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.5000000 0.0000000 -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 fine 444 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) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 0.0000000 -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_58/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is 8.5 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 =-0.5000 0.0000-1.0000 ( 560 PWs) bands (ev):
|
|
|
|
1.8667 1.8667 5.1187 5.1187 24.5090 24.5090 26.7095 26.7095
|
|
35.6054 35.6054 44.8916 44.8916 57.8925 57.8925 60.1726
|
|
|
|
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 =-0.5000 0.0000-0.2700 ( 576 PWs) bands (ev):
|
|
|
|
-5.0180 7.0917 7.9509 10.9209 20.8606 23.9121 25.7229 26.2267
|
|
35.0649 35.5784 39.7571 47.7328 47.8369 54.4021 56.3020
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_58/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.5000000 0.0000000 -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 : 12.91s CPU 14.38s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.7500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.7500000 0.4800000), 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_59/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 8.6 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 = 0.2500-0.7500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 = 0.2500-0.7500 0.4800 ( 573 PWs) bands (ev):
|
|
|
|
-0.9183 1.1258 7.3970 8.9470 22.1183 23.7339 27.4360 29.0300
|
|
32.3809 38.3030 40.6995 43.4703 52.4962 55.7038 57.4274
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_59/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 -0.7500000 -0.2500000 )
|
|
|
|
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 : 13.12s CPU 14.61s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -0.5000000 -0.5000000
|
|
|
|
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 fine 444 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 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 -0.5000000 0.2300000), 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_60/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 8.8 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 = 0.0000-0.5000-0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.0000-0.5000 0.2300 ( 574 PWs) bands (ev):
|
|
|
|
-5.2018 7.4657 8.3065 10.7938 20.2755 24.3024 25.7103 25.7876
|
|
35.0602 35.7774 40.3293 47.5250 47.6215 54.5423 55.9941
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_60/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 -0.5000000 -0.5000000 )
|
|
|
|
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 : 13.34s CPU 14.86s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 -0.5000000
|
|
|
|
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 fine 444 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 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 0.2300000), 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_61/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.5
|
|
|
|
total cpu time spent up to now is 8.9 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 = 0.0000 0.0000-0.5000 ( 576 PWs) bands (ev):
|
|
|
|
-5.6909 9.4006 9.5372 9.5372 18.3960 24.3343 25.7108 25.7108
|
|
34.6567 36.2996 44.0724 47.0077 47.0077 50.0272 55.8310
|
|
|
|
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 0.2300 ( 564 PWs) bands (ev):
|
|
|
|
-7.5487 12.2306 12.2306 12.7348 19.1654 21.5204 21.5204 28.1021
|
|
34.1772 35.3006 41.6969 42.9189 42.9189 46.2529 53.6509
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_61/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 -0.5000000 )
|
|
|
|
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 : 13.55s CPU 15.08s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.2500000 0.2500000 -0.7500000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 27 1161 1161 186
|
|
Max 92 92 28 1162 1162 189
|
|
Sum 367 367 109 4645 4645 749
|
|
|
|
|
|
Title:
|
|
electron-phonon of diamond on a fine 444 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) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( -0.2500000 0.2500000 -0.0200000), 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_62/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 9.1 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 =-0.2500 0.2500-0.7500 ( 573 PWs) bands (ev):
|
|
|
|
-1.7942 2.8578 6.9324 8.7610 20.0334 25.4987 26.9522 27.6946
|
|
34.4872 37.9758 41.9415 45.3117 50.8206 56.2886 59.0130
|
|
|
|
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 =-0.2500 0.2500-0.0200 ( 566 PWs) bands (ev):
|
|
|
|
-6.8618 9.7318 10.5189 13.0323 20.7091 22.1040 22.2681 28.3664
|
|
34.7786 34.9574 37.4446 44.0695 45.4852 52.9012 56.7066
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_62/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( -0.2500000 0.2500000 -0.7500000 )
|
|
|
|
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 : 13.76s CPU 15.32s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 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 fine 444 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) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 -0.5000000 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_63/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 9.2 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 = 0.5000-0.5000 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-3.4205 5.0606 5.9608 10.7002 21.9551 24.0677 26.5620 28.3264
|
|
33.7076 34.9051 39.1082 47.6484 50.4350 56.2574 57.3070
|
|
|
|
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 = 0.5000-0.5000 0.7300 ( 577 PWs) bands (ev):
|
|
|
|
-2.8167 1.7784 9.3789 10.8243 22.2503 23.0701 24.4370 29.5855
|
|
34.7491 37.5348 38.8929 42.2203 50.7596 52.4832 58.1793
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_63/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.5000000 -0.5000000 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 : 13.98s CPU 15.56s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.2500000 -0.2500000 -0.2500000
|
|
|
|
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 fine 444 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) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.0000000 0.7300000), wk = 2.0000000
|
|
k( 4) = ( 0.2500000 -0.2500000 0.4800000), 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_64/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 9.4 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 = 0.2500-0.2500-0.2500 ( 573 PWs) bands (ev):
|
|
|
|
-6.2781 7.1167 12.0107 12.0107 21.7707 21.7707 22.4334 29.0639
|
|
34.8085 36.6181 36.6181 39.6820 53.7395 53.7395 57.6322
|
|
|
|
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 = 0.2500-0.2500 0.4800 ( 579 PWs) bands (ev):
|
|
|
|
-4.7227 4.7193 10.3062 10.8071 21.0675 23.9222 24.1891 27.8209
|
|
35.2066 36.1050 40.2901 41.1098 52.2147 56.1066 56.6078
|
|
|
|
highest occupied, lowest unoccupied level (ev): 13.8192 18.0834
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_64/diam.save/
|
|
|
|
electron-phonon of diamond on a fine 444 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 = ( 0.2500000 -0.2500000 -0.2500000 )
|
|
|
|
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 : 14.19s CPU 15.79s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.69s CPU 0.70s WALL ( 63 calls)
|
|
electrons : 7.81s CPU 8.18s WALL ( 63 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 63 calls)
|
|
potinit : 0.05s CPU 0.06s WALL ( 63 calls)
|
|
hinit0 : 0.55s CPU 0.55s WALL ( 63 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 7.81s CPU 8.18s WALL ( 63 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 64 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.04s WALL ( 1148 calls)
|
|
cegterg : 7.07s CPU 7.38s WALL ( 252 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 2.10s CPU 2.09s WALL ( 3096 calls)
|
|
h_psi : 4.72s CPU 5.05s WALL ( 3348 calls)
|
|
g_psi : 0.07s CPU 0.06s WALL ( 2844 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.11s CPU 0.11s WALL ( 3348 calls)
|
|
vloc_psi : 4.52s CPU 4.85s WALL ( 3348 calls)
|
|
add_vuspsi : 0.07s CPU 0.06s WALL ( 3348 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.12s WALL ( 3860 calls)
|
|
fft : 0.13s CPU 0.15s WALL ( 1344 calls)
|
|
ffts : 0.10s CPU 0.12s WALL ( 768 calls)
|
|
fftw : 6.32s CPU 6.69s WALL ( 107784 calls)
|
|
davcio : 0.32s CPU 0.95s WALL ( 15218 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.73s CPU 0.74s WALL ( 109896 calls)
|
|
fft_scatt_yz : 1.64s CPU 1.78s WALL ( 109896 calls)
|
|
|
|
PHONON : 14.25s CPU 15.87s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.36s CPU 0.38s WALL ( 64 calls)
|
|
phq_init : 0.34s CPU 0.35s WALL ( 64 calls)
|
|
|
|
phq_init : 0.34s CPU 0.35s WALL ( 64 calls)
|
|
init_vloc : 0.03s CPU 0.03s WALL ( 64 calls)
|
|
init_us_1 : 0.20s CPU 0.20s WALL ( 64 calls)
|
|
|
|
|
|
|
|
|
|
dvqpsi_us : 1.64s CPU 1.77s WALL ( 768 calls)
|
|
|
|
dvqpsi_us : 1.64s CPU 1.77s WALL ( 768 calls)
|
|
dvqpsi_us_on : 0.04s CPU 0.05s WALL ( 768 calls)
|
|
|
|
|
|
h_psi : 4.72s CPU 5.05s WALL ( 3348 calls)
|
|
|
|
h_psi : 4.72s CPU 5.05s WALL ( 3348 calls)
|
|
add_vuspsi : 0.07s CPU 0.06s WALL ( 3348 calls)
|
|
|
|
|
|
|
|
Electron-phonon coupling
|
|
elphon : 3.67s CPU 4.52s WALL ( 64 calls)
|
|
elphel : 2.53s CPU 2.73s WALL ( 384 calls)
|
|
|
|
Fourier interpolation of dVscf
|
|
dvscf_r2q : 1.12s CPU 1.78s WALL ( 64 calls)
|
|
dvscf_davcio : 0.32s CPU 0.90s WALL ( 10368 calls)
|
|
dvscf_scatgr : 0.58s CPU 0.58s WALL ( 10368 calls)
|
|
dvscf_bare : 0.05s CPU 0.07s WALL ( 64 calls)
|
|
|
|
El-ph coupling for electron self-energy
|
|
ahc_elph : 0.12s CPU 0.15s WALL ( 64 calls)
|
|
ahc_dw : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
ahc_gkk : 0.02s CPU 0.02s WALL ( 128 calls)
|
|
ahc_gauge : 0.08s CPU 0.10s WALL ( 128 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.12s WALL ( 3860 calls)
|
|
fft : 0.13s CPU 0.15s WALL ( 1344 calls)
|
|
ffts : 0.10s CPU 0.12s WALL ( 768 calls)
|
|
fftw : 6.32s CPU 6.69s WALL ( 107784 calls)
|
|
davcio : 0.32s CPU 0.95s WALL ( 15218 calls)
|
|
|
|
|
|
PHONON : 14.25s CPU 15.87s WALL
|
|
|
|
|
|
This run was terminated on: 17:38: 7 14Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|