mirror of https://gitlab.com/QEF/q-e.git
928 lines
34 KiB
Plaintext
928 lines
34 KiB
Plaintext
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Program PHONON v.6.5 starts on 9Apr2020 at 16:53:16
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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 ( 3, 3, 3) uniform grid of q-points
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( 4 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.333333333 0.333333333 -0.333333333
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3 0.000000000 0.666666667 0.000000000
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4 0.666666667 -0.000000000 0.666666667
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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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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
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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, O_h (m-3m) point group:
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2g G_25' G_5+ To be done
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Representation 2 3 modes -T_1u G_15 G_4- To be done
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PHONON : 0.11s CPU 0.12s WALL
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Reading dVscf from file dvscf
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Begin electron-phonon calculation for AHC theory
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Computing ahc_gkk for ik = 1
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Computing ahc_upperfan for ik = 1
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Computing ahc_dw for ik = 1
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Computing ahc_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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Computing ahc_dw for ik = 2
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Computing ahc_gkk for ik = 3
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Computing ahc_upperfan for ik = 3
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Computing ahc_dw for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_upperfan for ik = 4
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Computing ahc_dw for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_upperfan for ik = 5
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Computing ahc_dw for ik = 5
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AHC e-ph calculation done
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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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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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48 Sym. Ops., with inversion, 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: ( 16, 16, 16)
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Estimated max dynamical RAM per process > 0.76 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 14.5914 14.5914 14.5914 21.1054 21.1054 21.1054 27.9252
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33.4232 41.1369 41.1369 42.0957
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k =-0.3333 0.3333-0.3333 ( 111 PWs) bands (ev):
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-4.9327 4.7928 12.3362 12.3362 23.3490 23.6797 23.6797 31.0596
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35.9412 38.1288 38.1288 41.5270
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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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37.7492 40.4997 41.8216 41.8216
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k =-0.8333 0.8333 0.1667 ( 108 PWs) bands (ev):
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-1.1325 3.9183 6.5804 8.7220 19.5852 22.9701 31.4701 31.8308
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37.7226 40.5769 44.3755 49.0963
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k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
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-6.1846 9.4597 10.1143 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 =-0.5333 0.7333-0.3333 ( 112 PWs) bands (ev):
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-1.5776 1.4650 9.0059 10.4718 23.1256 24.1084 27.3974 31.1559
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34.7407 40.6920 41.6505 43.0447
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k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
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-0.6652 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 = 0.4667 0.9333-0.1333 ( 110 PWs) bands (ev):
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0.6544 2.6424 5.2518 7.4054 23.6577 26.3059 28.4986 29.1170
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35.5483 40.0982 43.8722 47.6999
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k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
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-4.7787 6.4466 9.2899 11.9411 22.3934 25.0148 26.8974 27.8120
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36.3178 36.9923 40.9972 45.5423
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k =-0.0333 0.2333-0.8333 ( 108 PWs) bands (ev):
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-1.1298 4.1024 7.0024 7.8152 20.6440 22.1657 30.4436 32.8714
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38.1872 39.5086 45.8210 48.0433
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highest occupied, lowest unoccupied level (ev): 14.5914 21.1054
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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 = ( -0.3333333 0.3333333 -0.3333333 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
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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_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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PHONON : 1.15s CPU 1.19s WALL
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Reading dVscf from file dvscf
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Begin electron-phonon calculation for AHC theory
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Computing ahc_gkk for ik = 1
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Computing ahc_upperfan for ik = 1
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Computing ahc_gkk for ik = 2
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Computing ahc_upperfan for ik = 2
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Computing ahc_gkk for ik = 3
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Computing ahc_upperfan for ik = 3
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Computing ahc_gkk for ik = 4
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Computing ahc_upperfan for ik = 4
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Computing ahc_gkk for ik = 5
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Computing ahc_upperfan for ik = 5
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AHC e-ph calculation done
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Calculation of q = 0.0000000 0.6666667 0.0000000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 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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48 Sym. Ops., with inversion, 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 1.1666667 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 1.0666667 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 1.2666667 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 0.5666667 -0.5000000), wk = 0.0000000
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Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
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Estimated max dynamical RAM per process > 0.76 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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ethr = 1.25E-10, avg # of iterations = 9.8
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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 14.5914 14.5914 14.5914 21.1054 21.1054 21.1054 27.9252
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33.4232 41.1369 41.1369 42.0957
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k = 0.0000 0.6667 0.0000 ( 113 PWs) bands (ev):
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-3.9122 7.2658 9.0457 9.0457 18.5664 21.8497 30.6061 30.6061
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37.1706 39.6394 46.5703 50.5095
|
|
|
|
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
|
|
37.7492 40.4997 41.8216 41.8216
|
|
|
|
k =-0.5000 1.1667 0.5000 ( 108 PWs) bands (ev):
|
|
|
|
-3.1633 3.5404 8.6280 11.8334 23.0393 25.2236 26.1546 30.9430
|
|
35.6598 36.6031 41.5481 45.0627
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4597 10.1143 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k =-0.2000 1.0667 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
0.2945 2.5032 7.2374 7.3902 20.3336 20.8455 32.3928 33.3201
|
|
38.9840 39.3759 46.5866 47.2366
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6652 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 1.2667 0.2000 ( 108 PWs) bands (ev):
|
|
|
|
-1.1861 3.3092 6.7225 9.1576 20.3850 25.5990 29.2834 30.7557
|
|
36.5087 40.9191 43.0577 47.2064
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4466 9.2899 11.9411 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9923 40.9972 45.5423
|
|
|
|
k = 0.3000 0.5667-0.5000 ( 110 PWs) bands (ev):
|
|
|
|
-2.1163 1.3506 10.1179 11.5699 23.1360 24.1820 25.3716 31.5854
|
|
36.0356 39.6797 40.9297 43.1618
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5914 21.1054
|
|
|
|
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 = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
|
|
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_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 1 modes -B_2 G_4 D_2' To be done
|
|
|
|
Representation 3 2 modes -E G_5 D_5 To be done
|
|
|
|
Representation 4 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
PHONON : 2.08s CPU 2.14s WALL
|
|
|
|
Reading dVscf from file dvscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
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 55 893 893 283
|
|
|
|
|
|
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)
|
|
|
|
48 Sym. Ops., with inversion, 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) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0000000
|
|
k( 5) = ( -0.2000000 0.4000000 0.0000000), wk = 2.0000000
|
|
k( 6) = ( 0.4666667 0.4000000 0.6666667), wk = 0.0000000
|
|
k( 7) = ( 0.8000000 0.6000000 0.2000000), wk = 2.0000000
|
|
k( 8) = ( 1.4666667 0.6000000 0.8666667), wk = 0.0000000
|
|
k( 9) = ( 0.3000000 -0.1000000 -0.5000000), wk = 2.0000000
|
|
k( 10) = ( 0.9666667 -0.1000000 0.1666667), wk = 0.0000000
|
|
|
|
Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16)
|
|
|
|
Estimated max dynamical RAM per process > 0.76 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 = 9.6
|
|
|
|
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 14.5914 14.5914 14.5914 21.1054 21.1054 21.1054 27.9252
|
|
33.4232 41.1369 41.1369 42.0957
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 108 PWs) bands (ev):
|
|
|
|
-0.2496 3.1365 4.6451 9.9853 20.7922 29.1150 29.1960 31.0640
|
|
32.3499 38.4345 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
|
|
37.7492 40.4997 41.8216 41.8216
|
|
|
|
k = 0.1667 0.5000 1.1667 ( 112 PWs) bands (ev):
|
|
|
|
-0.1244 2.1740 6.3546 8.2800 23.6178 25.0409 29.5134 29.9539
|
|
33.6829 40.7245 42.9851 46.1279
|
|
|
|
k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev):
|
|
|
|
-6.1846 9.4597 10.1143 12.8472 21.1390 24.8888 25.5630 27.3838
|
|
35.0764 36.6902 39.8244 46.2100
|
|
|
|
k = 0.4667 0.4000 0.6667 ( 111 PWs) bands (ev):
|
|
|
|
-1.6659 0.7862 10.2129 11.3259 22.9619 24.3331 25.3995 31.5628
|
|
36.0296 40.7787 40.8079 42.6315
|
|
|
|
k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev):
|
|
|
|
-0.6652 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782
|
|
34.3063 40.9929 42.6057 45.6154
|
|
|
|
k = 1.4667 0.6000 0.8667 ( 111 PWs) bands (ev):
|
|
|
|
-4.3521 5.1552 9.1903 12.3047 23.6805 24.0882 25.8895 29.6356
|
|
35.5786 36.3203 40.8858 44.9395
|
|
|
|
k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev):
|
|
|
|
-4.7787 6.4466 9.2899 11.9411 22.3934 25.0148 26.8974 27.8120
|
|
36.3178 36.9923 40.9972 45.5423
|
|
|
|
k = 0.9667-0.1000 0.1667 ( 109 PWs) bands (ev):
|
|
|
|
0.8096 1.9198 6.5729 8.1867 19.3790 21.4363 32.7037 33.4434
|
|
37.9193 40.6588 44.6671 49.1831
|
|
|
|
highest occupied, lowest unoccupied level (ev): 14.5914 21.1054
|
|
|
|
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 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 89.3442 ( 893 G-vectors) FFT grid: ( 16, 16, 16)
|
|
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_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -A_2 D_2 S_2 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
PHONON : 2.90s CPU 3.00s WALL
|
|
|
|
Reading dVscf from file dvscf
|
|
|
|
Begin electron-phonon calculation for AHC theory
|
|
Computing ahc_gkk for ik = 1
|
|
Computing ahc_upperfan for ik = 1
|
|
Computing ahc_gkk for ik = 2
|
|
Computing ahc_upperfan for ik = 2
|
|
Computing ahc_gkk for ik = 3
|
|
Computing ahc_upperfan for ik = 3
|
|
Computing ahc_gkk for ik = 4
|
|
Computing ahc_upperfan for ik = 4
|
|
Computing ahc_gkk for ik = 5
|
|
Computing ahc_upperfan for ik = 5
|
|
AHC e-ph calculation done
|
|
|
|
init_run : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
electrons : 0.53s CPU 0.55s 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 : 0.53s CPU 0.55s 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 ( 150 calls)
|
|
cegterg : 0.46s CPU 0.47s WALL ( 30 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.13s CPU 0.14s WALL ( 320 calls)
|
|
h_psi : 2.62s CPU 2.70s WALL ( 3022 calls)
|
|
g_psi : 0.01s CPU 0.00s WALL ( 290 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.05s CPU 0.04s WALL ( 3022 calls)
|
|
vloc_psi : 2.53s CPU 2.61s WALL ( 3022 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 3022 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.06s WALL ( 5754 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
fftw : 2.55s CPU 2.61s WALL ( 51630 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 724 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 3.54s CPU 3.66s 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 : 0.19s CPU 0.19s WALL ( 120 calls)
|
|
ortho : 0.00s CPU 0.01s WALL ( 140 calls)
|
|
cgsolve : 2.43s CPU 2.50s WALL ( 120 calls)
|
|
|
|
dvqpsi_us : 0.19s CPU 0.19s WALL ( 120 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 120 calls)
|
|
|
|
cgsolve : 2.43s CPU 2.50s WALL ( 120 calls)
|
|
ch_psi : 2.39s CPU 2.46s WALL ( 2652 calls)
|
|
|
|
ch_psi : 2.39s CPU 2.46s WALL ( 2652 calls)
|
|
h_psi : 2.62s CPU 2.70s WALL ( 3022 calls)
|
|
last : 0.09s CPU 0.10s WALL ( 2652 calls)
|
|
|
|
h_psi : 2.62s CPU 2.70s WALL ( 3022 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 3022 calls)
|
|
|
|
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.06s WALL ( 5754 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 120 calls)
|
|
fftw : 2.55s CPU 2.61s WALL ( 51630 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 724 calls)
|
|
|
|
|
|
PHONON : 3.54s CPU 3.66s WALL
|
|
|
|
|
|
This run was terminated on: 16:53:20 9Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|