mirror of https://gitlab.com/QEF/q-e.git
1848 lines
66 KiB
Plaintext
1848 lines
66 KiB
Plaintext
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Program PHONON v.6.5 starts on 9Apr2020 at 16:53:21
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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 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading xml data from directory:
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./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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 43 893 893 181
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Reading collected, re-writing distributed wavefunctions
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Dynamical matrices for ( 2, 2, 2) uniform grid of q-points
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( 8 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 0.500000000 -0.500000000 0.500000000
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3 -0.500000000 -0.500000000 -0.500000000
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4 0.000000000 -1.000000000 0.000000000
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5 0.500000000 0.500000000 -0.500000000
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6 1.000000000 0.000000000 0.000000000
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7 0.000000000 0.000000000 -1.000000000
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8 0.500000000 -0.500000000 -0.500000000
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Calculation of q = 0.0000000 0.0000000 0.0000000
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 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 = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-15
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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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 5
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PseudoPot. # 1 for C read from file:
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../../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 : 0.18s CPU 0.19s 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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Computing ahc_gkk for ik = 3
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Computing ahc_dw for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_dw for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_dw for ik = 5
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 55 893 893 259
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Title:
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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= 12
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 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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../../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= 10
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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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
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k( 4) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000
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k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
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k( 6) = ( 0.3000000 -0.1000000 0.5000000), wk = 0.0000000
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k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
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k( 8) = ( 1.3000000 0.1000000 0.7000000), wk = 0.0000000
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k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
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k( 10) = ( 0.8000000 -0.6000000 0.0000000), wk = 0.0000000
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Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.72 MB
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The potential is recalculated from file :
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./_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 = 9.3
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total cpu time spent up to now is 0.2 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
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33.4232 41.1368 41.1368 42.0957
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k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
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-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
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37.7491 40.4997 41.8216 41.8216
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k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
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-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
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37.7491 40.4997 41.8216 41.8216
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k = 0.0000 0.0000 1.0000 ( 116 PWs) bands (ev):
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1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
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40.0060 40.0061 47.6415 47.6415
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k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
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-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
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35.0764 36.6902 39.8244 46.2100
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k = 0.3000-0.1000 0.5000 ( 109 PWs) bands (ev):
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-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
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36.3178 36.9922 40.9972 45.5423
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k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
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-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
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34.3063 40.9929 42.6057 45.6154
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k = 1.3000 0.1000 0.7000 ( 108 PWs) bands (ev):
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0.0551 2.2800 5.4225 9.5851 20.5475 27.9869 29.5633 30.4407
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34.0734 39.8483 42.2224 48.2379
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k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
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-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
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36.3178 36.9922 40.9972 45.5423
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k = 0.8000-0.6000 0.0000 ( 109 PWs) bands (ev):
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0.4733 2.7787 4.6645 8.5459 21.8142 27.5917 28.9597 30.0471
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34.5070 39.8683 42.9070 48.8261
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highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
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Writing output data file ./_ph0/diam.q_2/diam.save/
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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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kinetic-energy cut-off = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-15
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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 = ( 0.5000000 -0.5000000 0.5000000 )
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No symmetry!
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G cutoff = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 10
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PseudoPot. # 1 for C read from file:
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../../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 : 0.48s CPU 0.51s 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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Computing ahc_gkk for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_gkk for ik = 5
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AHC e-ph calculation done
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Calculation of q = -0.5000000 -0.5000000 -0.5000000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 43 893 893 181
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Title:
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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= 12
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 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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../../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= 10
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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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
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k( 4) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
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k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
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k( 6) = ( -0.7000000 -0.1000000 -0.5000000), wk = 0.0000000
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k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
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k( 8) = ( 0.3000000 0.1000000 -0.3000000), wk = 0.0000000
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k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
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k( 10) = ( -0.2000000 -0.6000000 -1.0000000), wk = 0.0000000
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Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.72 MB
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The potential is recalculated from file :
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./_ph0/diam.q_3/diam.save/charge-density
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Starting wfcs are 18 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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|
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ethr = 1.25E-10, avg # of iterations = 9.1
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total cpu time spent up to now is 0.4 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
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33.4232 41.1368 41.1368 42.0957
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k =-0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
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-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
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37.7491 40.4997 41.8216 41.8216
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k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
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|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
|
|
40.0060 40.0061 47.6415 47.6415
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k =-0.7000-0.1000-0.5000 ( 110 PWs) bands (ev):
|
|
|
|
-1.2865 3.0416 6.3905 9.6105 22.8531 25.6492 29.0916 30.9527
|
|
33.2430 38.8351 42.6368 46.7969
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 0.3000 0.1000-0.3000 ( 112 PWs) bands (ev):
|
|
|
|
-6.2589 8.4365 11.0897 13.4632 23.0078 23.6616 24.0133 29.2465
|
|
34.9116 36.0591 38.4573 43.1432
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k =-0.2000-0.6000-1.0000 ( 109 PWs) bands (ev):
|
|
|
|
-0.7869 3.9651 5.8103 7.8061 23.9895 24.6473 27.0548 31.8774
|
|
35.4645 39.5608 44.1273 47.8877
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_3/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 0.77s CPU 0.81s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 -1.0000000 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 55 893 893 229
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 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:
|
|
../../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= 10
|
|
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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( -0.2000000 -0.6000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 0.8000000 -0.4000000 0.2000000), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 0.3000000 -1.1000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.72 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_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 = 9.1
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
|
|
40.0060 40.0061 47.6415 47.6415
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k =-0.2000-0.6000 0.0000 ( 112 PWs) bands (ev):
|
|
|
|
-4.3103 7.2986 8.5335 10.1018 20.4152 24.1144 27.5476 29.5464
|
|
37.2228 38.2238 43.4295 49.2078
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 0.8000-0.4000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 0.3000-1.1000-0.5000 ( 110 PWs) bands (ev):
|
|
|
|
-1.2865 3.0416 6.3905 9.6105 22.8531 25.6492 29.0916 30.9527
|
|
33.2430 38.8351 42.6368 46.7969
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_4/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 1.06s CPU 1.11s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 0.5000000 -0.5000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 55 893 893 283
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 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:
|
|
../../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= 10
|
|
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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( 0.3000000 0.9000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 1.3000000 1.1000000 -0.3000000), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 0.8000000 0.4000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.72 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_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 = 9.1
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
|
|
40.0060 40.0061 47.6415 47.6415
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k = 0.3000 0.9000-0.5000 ( 110 PWs) bands (ev):
|
|
|
|
-1.2865 3.0416 6.3905 9.6105 22.8531 25.6492 29.0916 30.9527
|
|
33.2430 38.8351 42.6368 46.7969
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 1.3000 1.1000-0.3000 ( 111 PWs) bands (ev):
|
|
|
|
-2.5975 4.7566 7.6230 9.1921 21.5183 25.0588 27.3051 30.6949
|
|
36.8389 39.0779 43.7840 46.9400
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 0.8000 0.4000-1.0000 ( 112 PWs) bands (ev):
|
|
|
|
-4.3103 7.2986 8.5335 10.1018 20.4152 24.1144 27.5476 29.5464
|
|
37.2228 38.2238 43.4295 49.2078
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_5/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 1.30s CPU 1.37s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 1.0000000 0.0000000 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 61 893 893 331
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 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:
|
|
../../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= 10
|
|
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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( 0.8000000 0.4000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 1.8000000 0.6000000 0.2000000), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 1.3000000 -0.1000000 -0.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.72 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_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 = 9.2
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 116 PWs) bands (ev):
|
|
|
|
1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
|
|
40.0060 40.0061 47.6415 47.6415
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k = 0.8000 0.4000 0.0000 ( 109 PWs) bands (ev):
|
|
|
|
-0.7869 3.9651 5.8103 7.8061 23.9895 24.6473 27.0548 31.8774
|
|
35.4645 39.5608 44.1273 47.8877
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 1.8000 0.6000 0.2000 ( 113 PWs) bands (ev):
|
|
|
|
-3.9549 5.4006 9.6599 10.0695 20.7032 25.9598 27.5226 27.6682
|
|
37.4416 38.2849 43.5605 44.5595
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 1.3000-0.1000-0.5000 ( 110 PWs) bands (ev):
|
|
|
|
-1.2865 3.0416 6.3905 9.6105 22.8531 25.6492 29.0916 30.9527
|
|
33.2430 38.8351 42.6368 46.7969
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_6/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 1.54s CPU 1.62s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.0000000 0.0000000 -1.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 55 893 893 259
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 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:
|
|
../../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= 10
|
|
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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( -0.2000000 0.4000000 -1.0000000), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 0.8000000 0.6000000 -0.8000000), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 0.3000000 -0.1000000 -1.5000000), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.72 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_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 = 9.1
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k = 0.0000 0.0000-1.0000 ( 116 PWs) bands (ev):
|
|
|
|
1.1083 1.1084 7.9790 7.9790 18.8846 18.8846 33.5555 33.5555
|
|
40.0060 40.0061 47.6415 47.6415
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k =-0.2000 0.4000-1.0000 ( 109 PWs) bands (ev):
|
|
|
|
0.4733 2.7787 4.6645 8.5459 21.8142 27.5917 28.9597 30.0471
|
|
34.5070 39.8683 42.9070 48.8261
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 0.8000 0.6000-0.8000 ( 107 PWs) bands (ev):
|
|
|
|
-5.7913 7.3534 11.6584 12.6145 21.9733 24.7717 25.0598 28.7852
|
|
36.0364 36.4726 39.8810 42.1387
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 0.3000-0.1000-1.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_7/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 1.78s CPU 1.87s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = 0.5000000 -0.5000000 -0.5000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 55 893 893 259
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
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= 12
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 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:
|
|
../../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= 10
|
|
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) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 1.3000000 0.1000000 -0.3000000), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 0.8000000 -0.6000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.72 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_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 = 8.8
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485
|
|
37.7491 40.4997 41.8216 41.8216
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-8.0860 14.5913 14.5913 14.5913 21.1053 21.1053 21.1053 27.9252
|
|
33.4232 41.1368 41.1368 42.0957
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6653 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 1.3000 0.1000-0.3000 ( 111 PWs) bands (ev):
|
|
|
|
-2.5975 4.7566 7.6230 9.1921 21.5183 25.0588 27.3051 30.6949
|
|
36.8389 39.0779 43.7840 46.9400
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4465 9.2899 11.9410 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9922 40.9972 45.5423
|
|
|
|
k = 0.8000-0.6000-1.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4596 10.1142 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5913 21.1053
|
|
|
|
Writing output data file ./_ph0/diam.q_8/diam.save/
|
|
|
|
--
|
|
|
|
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 = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-15
|
|
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 = 89.3442 ( 893 G-vectors) FFT grid: ( 15, 15, 15)
|
|
number of k points= 10
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
../../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 : 2.02s CPU 2.12s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.13s CPU 0.13s WALL ( 7 calls)
|
|
electrons : 1.16s CPU 1.18s WALL ( 7 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
hinit0 : 0.12s CPU 0.12s WALL ( 7 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.16s CPU 1.18s WALL ( 7 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 350 calls)
|
|
cegterg : 1.00s CPU 1.02s WALL ( 70 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.31s CPU 0.32s WALL ( 707 calls)
|
|
h_psi : 0.71s CPU 0.74s WALL ( 777 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 637 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 777 calls)
|
|
vloc_psi : 0.69s CPU 0.71s WALL ( 777 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 777 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 937 calls)
|
|
fft : 0.01s CPU 0.02s WALL ( 168 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 240 calls)
|
|
fftw : 0.97s CPU 0.98s WALL ( 22400 calls)
|
|
davcio : 0.01s CPU 0.04s WALL ( 2621 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 2.08s CPU 2.18s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.04s CPU 0.04s WALL ( 8 calls)
|
|
phq_init : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
|
|
phq_init : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
init_us_1 : 0.05s CPU 0.05s WALL ( 8 calls)
|
|
|
|
|
|
|
|
|
|
dvqpsi_us : 0.30s CPU 0.31s WALL ( 240 calls)
|
|
|
|
dvqpsi_us : 0.30s CPU 0.31s WALL ( 240 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 240 calls)
|
|
|
|
|
|
h_psi : 0.71s CPU 0.74s WALL ( 777 calls)
|
|
|
|
h_psi : 0.71s CPU 0.74s WALL ( 777 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 777 calls)
|
|
|
|
|
|
|
|
Fourier interpolation of dVscf
|
|
dvscf_r2q : 0.06s CPU 0.08s WALL ( 8 calls)
|
|
dvscf_davcio : 0.01s CPU 0.03s WALL ( 1296 calls)
|
|
dvscf_scatgr : 0.02s CPU 0.02s WALL ( 1296 calls)
|
|
dvscf_bare : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 937 calls)
|
|
fft : 0.01s CPU 0.02s WALL ( 168 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 240 calls)
|
|
fftw : 0.97s CPU 0.98s WALL ( 22400 calls)
|
|
davcio : 0.01s CPU 0.04s WALL ( 2621 calls)
|
|
|
|
|
|
PHONON : 2.08s CPU 2.18s WALL
|
|
|
|
|
|
This run was terminated on: 16:53:23 9Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|