mirror of https://gitlab.com/QEF/q-e.git
946 lines
34 KiB
Plaintext
946 lines
34 KiB
Plaintext
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Program PHONON v.6.5 starts on 9Apr2020 at 16:53:24
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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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Dynamical matrices for q-points given in input
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( 4q-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 0.000000000 -0.666666667 0.000000000
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3 -0.333333333 0.333333333 -0.333333333
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4 -0.666666667 0.000000000 -0.666666667
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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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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 : 0.13s CPU 0.14s WALL
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Fourier interpolating dVscf
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Begin electron-phonon calculation for AHC theory
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Computing ahc_gkk for ik = 1
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Computing ahc_upperfan for ik = 1
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Computing ahc_dw for ik = 1
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Computing ahc_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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Computing ahc_dw for ik = 2
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Computing ahc_gkk for ik = 3
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Computing ahc_upperfan for ik = 3
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Computing ahc_dw for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_upperfan for ik = 4
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Computing ahc_dw for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_upperfan for ik = 5
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Computing ahc_dw for ik = 5
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AHC e-ph calculation done
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Calculation of q = 0.0000000 -0.6666667 0.0000000
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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 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) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
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k( 4) = ( -0.5000000 -0.1666667 0.5000000), wk = 0.0000000
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k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
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k( 6) = ( -0.2000000 -0.2666667 0.0000000), wk = 0.0000000
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k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
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k( 8) = ( 0.8000000 -0.0666667 0.2000000), wk = 0.0000000
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k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
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k( 10) = ( 0.3000000 -0.7666667 -0.5000000), 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 = 9.6
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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 = 0.0000-0.6667 0.0000 ( 113 PWs) bands (ev):
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-3.9123 7.2657 9.0457 9.0457 18.5663 21.8497 30.6061 30.6061
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37.1706 39.6394 46.5703 50.5094
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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 =-0.5000-0.1667 0.5000 ( 108 PWs) bands (ev):
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-3.1633 3.5404 8.6280 11.8333 23.0393 25.2236 26.1546 30.9430
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35.6597 36.6031 41.5480 45.0626
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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 =-0.2000-0.2667 0.0000 ( 117 PWs) bands (ev):
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-7.0340 10.8524 11.4274 13.8551 21.7943 23.2279 23.5350 28.6497
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35.1477 35.4619 38.1402 44.9148
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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 = 0.8000-0.0667 0.2000 ( 110 PWs) bands (ev):
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-1.7095 4.5728 7.1965 8.3062 20.0141 22.2122 30.4669 32.3345
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38.3807 39.5403 45.7353 48.5138
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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 = 0.3000-0.7667-0.5000 ( 112 PWs) bands (ev):
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-1.1925 1.5526 8.1990 10.0118 23.0603 24.4272 28.3714 31.2171
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33.8243 40.6424 41.8815 43.6804
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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 = ( 0.0000000 -0.6666667 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= 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 : 0.81s CPU 0.85s WALL
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Fourier interpolating dVscf
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Begin electron-phonon calculation for AHC theory
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Computing ahc_gkk for ik = 1
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Computing ahc_upperfan for ik = 1
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Computing ahc_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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Computing ahc_gkk for ik = 3
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Computing ahc_upperfan for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_upperfan for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_upperfan for ik = 5
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AHC e-ph calculation done
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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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 55 893 893 229
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Title:
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--
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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) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000
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k( 3) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
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k( 4) = ( -0.8333333 0.8333333 0.1666667), wk = 0.0000000
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k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
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k( 6) = ( -0.5333333 0.7333333 -0.3333333), wk = 0.0000000
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k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
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k( 8) = ( 0.4666667 0.9333333 -0.1333333), wk = 0.0000000
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k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
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k( 10) = ( -0.0333333 0.2333333 -0.8333333), 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 > 0.71 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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|
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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 = 9.6
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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 =-0.3333 0.3333-0.3333 ( 111 PWs) bands (ev):
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|
|
-4.9328 4.7928 12.3362 12.3362 23.3490 23.6797 23.6797 31.0596
|
|
35.9412 38.1288 38.1288 41.5270
|
|
|
|
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 =-0.8333 0.8333 0.1667 ( 108 PWs) bands (ev):
|
|
|
|
-1.1325 3.9183 6.5803 8.7219 19.5852 22.9701 31.4701 31.8307
|
|
37.7225 40.5769 44.3755 49.0963
|
|
|
|
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 =-0.5333 0.7333-0.3333 ( 112 PWs) bands (ev):
|
|
|
|
-1.5776 1.4650 9.0059 10.4717 23.1256 24.1084 27.3974 31.1558
|
|
34.7407 40.6920 41.6505 43.0447
|
|
|
|
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 = 0.4667 0.9333-0.1333 ( 110 PWs) bands (ev):
|
|
|
|
0.6544 2.6423 5.2518 7.4054 23.6577 26.3059 28.4986 29.1170
|
|
35.5483 40.0982 43.8722 47.6999
|
|
|
|
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 =-0.0333 0.2333-0.8333 ( 108 PWs) bands (ev):
|
|
|
|
-1.1298 4.1024 7.0024 7.8152 20.6440 22.1656 30.4435 32.8714
|
|
38.1871 39.5085 45.8210 48.0433
|
|
|
|
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 = ( -0.3333333 0.3333333 -0.3333333 )
|
|
|
|
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 : 1.40s CPU 1.48s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
Calculation of q = -0.6666667 0.0000000 -0.6666667
|
|
|
|
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) = ( -0.6666667 0.0000000 -0.6666667), wk = 0.0000000
|
|
k( 3) = ( -0.5000000 0.5000000 0.5000000), wk = 2.0000000
|
|
k( 4) = ( -1.1666667 0.5000000 -0.1666667), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( -0.8666667 0.4000000 -0.6666667), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 0.1333333 0.6000000 -0.4666667), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( -0.3666667 -0.1000000 -1.1666667), 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 = 9.8
|
|
|
|
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 =-0.6667 0.0000-0.6667 ( 108 PWs) bands (ev):
|
|
|
|
-0.2497 3.1365 4.6451 9.9853 20.7922 29.1150 29.1959 31.0639
|
|
32.3499 38.4344 42.5692 49.0362
|
|
|
|
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 =-1.1667 0.5000-0.1667 ( 112 PWs) bands (ev):
|
|
|
|
-0.1245 2.1740 6.3546 8.2800 23.6178 25.0409 29.5134 29.9538
|
|
33.6829 40.7244 42.9851 46.1279
|
|
|
|
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 =-0.8667 0.4000-0.6667 ( 110 PWs) bands (ev):
|
|
|
|
-3.4960 4.7540 8.5862 10.6634 22.3317 25.3062 27.2325 28.7059
|
|
36.6239 38.1425 42.2796 45.7575
|
|
|
|
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 = 0.1333 0.6000-0.4667 ( 112 PWs) bands (ev):
|
|
|
|
-2.5792 3.4501 7.6275 10.8647 23.0479 24.8956 27.9152 30.2355
|
|
34.7974 37.4861 41.9928 45.8337
|
|
|
|
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 =-0.3667-0.1000-1.1667 ( 108 PWs) bands (ev):
|
|
|
|
-0.4798 3.3230 6.1024 7.9319 22.3884 25.4323 27.8445 31.8033
|
|
35.6543 40.2556 44.0495 47.2603
|
|
|
|
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 = ( -0.6666667 0.0000000 -0.6666667 )
|
|
|
|
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 : 1.95s CPU 2.06s WALL
|
|
|
|
Fourier interpolating dVscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
electrons : 0.52s CPU 0.53s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
hinit0 : 0.05s CPU 0.05s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.52s CPU 0.53s WALL ( 3 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 190 calls)
|
|
cegterg : 0.45s CPU 0.46s WALL ( 30 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.15s CPU 0.14s WALL ( 320 calls)
|
|
h_psi : 1.51s CPU 1.57s WALL ( 3237 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 290 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.04s WALL ( 3237 calls)
|
|
vloc_psi : 1.44s CPU 1.48s WALL ( 3237 calls)
|
|
add_vuspsi : 0.03s CPU 0.03s WALL ( 3237 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.05s WALL ( 6184 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 120 calls)
|
|
fftw : 1.49s CPU 1.52s WALL ( 32656 calls)
|
|
davcio : 0.01s CPU 0.02s WALL ( 1328 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 2.32s CPU 2.45s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
phq_init : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
|
|
phq_init : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
init_us_1 : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
|
|
|
|
|
|
|
|
dvqpsi_us : 0.17s CPU 0.17s WALL ( 120 calls)
|
|
ortho : 0.00s CPU 0.01s WALL ( 140 calls)
|
|
cgsolve : 1.29s CPU 1.35s WALL ( 120 calls)
|
|
|
|
dvqpsi_us : 0.17s CPU 0.17s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
|
|
cgsolve : 1.29s CPU 1.35s WALL ( 120 calls)
|
|
ch_psi : 1.27s CPU 1.33s WALL ( 2867 calls)
|
|
|
|
ch_psi : 1.27s CPU 1.33s WALL ( 2867 calls)
|
|
h_psi : 1.51s CPU 1.57s WALL ( 3237 calls)
|
|
last : 0.07s CPU 0.08s WALL ( 2867 calls)
|
|
|
|
h_psi : 1.51s CPU 1.57s WALL ( 3237 calls)
|
|
add_vuspsi : 0.03s CPU 0.03s WALL ( 3237 calls)
|
|
|
|
|
|
|
|
Fourier interpolation of dVscf
|
|
dvscf_r2q : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
dvscf_davcio : 0.01s CPU 0.02s WALL ( 648 calls)
|
|
dvscf_scatgr : 0.01s CPU 0.01s WALL ( 648 calls)
|
|
dvscf_bare : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.05s WALL ( 6184 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 84 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 120 calls)
|
|
fftw : 1.49s CPU 1.52s WALL ( 32656 calls)
|
|
davcio : 0.01s CPU 0.02s WALL ( 1328 calls)
|
|
|
|
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PHONON : 2.32s CPU 2.45s WALL
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This run was terminated on: 16:53:26 9Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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