mirror of https://gitlab.com/QEF/q-e.git
996 lines
35 KiB
Plaintext
996 lines
35 KiB
Plaintext
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Program PHONON v.6.5 starts on 21Mar2020 at 18:41:11
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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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./aluminum.save/
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Message from routine qexsd_readschema :
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input info not found or not readable in xml file
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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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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 43 869 869 181
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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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DFPT for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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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)= 7.50000 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 Al 26.9800 tau( 1) = ( -0.16667 0.33333 0.50000 )
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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 = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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 1 irreducible representations
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Representation 1 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 0.13s CPU 0.13s WALL
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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Pert. # 1: Fermi energy shift (Ry) = -5.4715E-25 4.3885E-37
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Pert. # 2: Fermi energy shift (Ry) = 9.4673E-25 -6.8962E-37
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Pert. # 3: Fermi energy shift (Ry) = -1.4659E-24 -5.0154E-37
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iter # 1 total cpu time : 0.3 secs av.it.: 3.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-08
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Pert. # 1: Fermi energy shift (Ry) = -1.9818E-24 -3.6734E-39
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Pert. # 2: Fermi energy shift (Ry) = -5.5145E-25 -2.4489E-40
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Pert. # 3: Fermi energy shift (Ry) = -2.1003E-25 7.6530E-42
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iter # 2 total cpu time : 0.5 secs av.it.: 5.4
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thresh= 1.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.497E-09
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Pert. # 1: Fermi energy shift (Ry) = 7.7548E-26 -2.2041E-39
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Pert. # 2: Fermi energy shift (Ry) = -3.1881E-25 -1.2245E-40
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Pert. # 3: Fermi energy shift (Ry) = 2.0733E-25 -1.7678E-39
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iter # 3 total cpu time : 0.7 secs av.it.: 5.0
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thresh= 3.869E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.706E-13
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.171313 [THz] = 5.714400 [cm-1]
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freq ( 2) = 0.171313 [THz] = 5.714400 [cm-1]
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freq ( 3) = 0.171313 [THz] = 5.714400 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1 - 3) = 5.7 [cm-1] --> T_1u G_15 G_4- I
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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 55 869 869 283
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Title:
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DFPT for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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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Al 3.00 26.98000 Al( 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 Al tau( 1) = ( -0.1666667 0.3333333 0.5000000 )
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.52 MB
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The potential is recalculated from file :
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./_ph0/aluminum.q_2/aluminum.save/charge-density
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Starting wfcs are 4 atomic + 2 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-10, avg # of iterations = 13.9
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total cpu time spent up to now is 2.5 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.1776 ev
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Writing output data file ./_ph0/aluminum.q_2/aluminum.save/
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DFPT for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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kinetic-energy cut-off = 15.0000 Ry
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charge density cut-off = 60.0000 Ry
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convergence threshold = 1.0E-10
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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)= 7.50000 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 Al 26.9800 tau( 1) = ( -0.16667 0.33333 0.50000 )
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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 = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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PseudoPot. # 1 for Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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 2 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.7000
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PHONON : 2.99s CPU 3.28s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 3.5 secs av.it.: 4.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.518E-03
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iter # 2 total cpu time : 3.7 secs av.it.: 4.9
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thresh= 5.931E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.242E-02
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iter # 3 total cpu time : 3.9 secs av.it.: 4.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.345E-07
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iter # 4 total cpu time : 4.1 secs av.it.: 5.7
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thresh= 6.592E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-08
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iter # 5 total cpu time : 4.3 secs av.it.: 5.4
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thresh= 1.319E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-10
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iter # 6 total cpu time : 4.4 secs av.it.: 5.3
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thresh= 1.733E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E-11
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 modes # 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 4.8 secs av.it.: 3.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-08
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iter # 2 total cpu time : 5.3 secs av.it.: 5.9
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thresh= 1.981E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.548E-09
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iter # 3 total cpu time : 5.6 secs av.it.: 5.7
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thresh= 5.956E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.653E-11
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 8
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List of q in the star:
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1 -0.333333333 0.333333333 -0.333333333
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2 0.333333333 0.333333333 -0.333333333
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3 0.333333333 0.333333333 0.333333333
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4 -0.333333333 0.333333333 0.333333333
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5 0.333333333 -0.333333333 0.333333333
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6 -0.333333333 -0.333333333 -0.333333333
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7 0.333333333 -0.333333333 -0.333333333
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8 -0.333333333 -0.333333333 0.333333333
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Diagonalizing the dynamical matrix
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q = ( -0.333333333 0.333333333 -0.333333333 )
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**************************************************************************
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freq ( 1) = 4.148605 [THz] = 138.382553 [cm-1]
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freq ( 2) = 4.148605 [THz] = 138.382553 [cm-1]
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freq ( 3) = 7.965027 [THz] = 265.684710 [cm-1]
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**************************************************************************
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Mode symmetry, C_3v (3m) point group:
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freq ( 1 - 2) = 138.4 [cm-1] --> E L_3
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freq ( 3 - 3) = 265.7 [cm-1] --> A_1 L_1
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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 55 869 869 283
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Title:
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DFPT for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 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)= 7.500000 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 Al read from file:
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../../pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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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Al 3.00 26.98000 Al( 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 Al tau( 1) = ( -0.1666667 0.3333333 0.5000000 )
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number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.52 MB
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The potential is recalculated from file :
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./_ph0/aluminum.q_3/aluminum.save/charge-density
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Starting wfcs are 4 atomic + 2 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-10, avg # of iterations = 13.4
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total cpu time spent up to now is 4.4 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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the Fermi energy is 8.1776 ev
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Writing output data file ./_ph0/aluminum.q_3/aluminum.save/
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DFPT for Al
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( -0.16667 0.33333 0.50000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
../../pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 7.03s CPU 7.56s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.7 secs av.it.: 3.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-03
|
|
|
|
iter # 2 total cpu time : 7.9 secs av.it.: 4.8
|
|
thresh= 3.541E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.438E-03
|
|
|
|
iter # 3 total cpu time : 8.0 secs av.it.: 3.9
|
|
thresh= 8.624E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-08
|
|
|
|
iter # 4 total cpu time : 8.2 secs av.it.: 5.9
|
|
thresh= 1.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-09
|
|
|
|
iter # 5 total cpu time : 8.4 secs av.it.: 5.1
|
|
thresh= 4.481E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.945E-11
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 8.7 secs av.it.: 3.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.952E-07
|
|
|
|
iter # 2 total cpu time : 9.1 secs av.it.: 5.9
|
|
thresh= 4.419E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.533E-09
|
|
|
|
iter # 3 total cpu time : 9.4 secs av.it.: 5.2
|
|
thresh= 5.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.341E-10
|
|
|
|
iter # 4 total cpu time : 9.7 secs av.it.: 5.3
|
|
thresh= 1.828E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 -0.666666667 0.000000000 0.000000000
|
|
3 0.000000000 -0.666666667 0.000000000
|
|
4 0.000000000 0.000000000 0.666666667
|
|
5 0.000000000 0.000000000 -0.666666667
|
|
6 0.666666667 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.666666667 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.018941 [THz] = 167.413840 [cm-1]
|
|
freq ( 2) = 5.018941 [THz] = 167.413840 [cm-1]
|
|
freq ( 3) = 7.432765 [THz] = 247.930338 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1 - 2) = 167.4 [cm-1] --> E G_5 D_5
|
|
freq ( 3 - 3) = 247.9 [cm-1] --> A_1 G_1 D_1
|
|
|
|
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 61 869 869 331
|
|
|
|
|
|
Title:
|
|
DFPT for Al
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 3.00
|
|
number of Kohn-Sham states= 6
|
|
kinetic-energy cutoff = 15.0000 Ry
|
|
charge density cutoff = 60.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 7.500000 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 Al read from file:
|
|
../../pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( -0.1666667 0.3333333 0.5000000 )
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.52 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/aluminum.q_4/aluminum.save/charge-density
|
|
|
|
Starting wfcs are 4 atomic + 2 random wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 13.7
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 8.1776 ev
|
|
|
|
Writing output data file ./_ph0/aluminum.q_4/aluminum.save/
|
|
|
|
DFPT for Al
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.5000 a.u.
|
|
unit-cell volume = 105.4688 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 15.0000 Ry
|
|
charge density cut-off = 60.0000 Ry
|
|
convergence threshold = 1.0E-10
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 7.50000 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 Al 26.9800 tau( 1) = ( -0.16667 0.33333 0.50000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
../../pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 3 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.7000
|
|
PHONON : 12.02s CPU 12.82s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.1 secs av.it.: 4.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.881E-05
|
|
|
|
iter # 2 total cpu time : 13.4 secs av.it.: 5.3
|
|
thresh= 8.295E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.325E-05
|
|
|
|
iter # 3 total cpu time : 13.7 secs av.it.: 4.9
|
|
thresh= 6.577E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.712E-08
|
|
|
|
iter # 4 total cpu time : 13.9 secs av.it.: 5.6
|
|
thresh= 2.171E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-09
|
|
|
|
iter # 5 total cpu time : 14.2 secs av.it.: 5.4
|
|
thresh= 3.935E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.999E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 14.5 secs av.it.: 3.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.901E-07
|
|
|
|
iter # 2 total cpu time : 14.8 secs av.it.: 5.3
|
|
thresh= 7.000E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-08
|
|
|
|
iter # 3 total cpu time : 15.0 secs av.it.: 4.8
|
|
thresh= 1.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.888E-10
|
|
|
|
iter # 4 total cpu time : 15.3 secs av.it.: 4.8
|
|
thresh= 3.145E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.6 secs av.it.: 3.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.249E-05
|
|
|
|
iter # 2 total cpu time : 15.9 secs av.it.: 5.4
|
|
thresh= 4.743E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-06
|
|
|
|
iter # 3 total cpu time : 16.1 secs av.it.: 5.2
|
|
thresh= 2.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.212E-09
|
|
|
|
iter # 4 total cpu time : 16.4 secs av.it.: 5.3
|
|
thresh= 6.490E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.896E-12
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 0.666666667 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 -0.666666667
|
|
4 -0.666666667 0.000000000 0.666666667
|
|
5 0.000000000 -0.666666667 0.666666667
|
|
6 -0.666666667 0.666666667 0.000000000
|
|
7 -0.666666667 -0.666666667 0.000000000
|
|
8 0.666666667 0.666666667 0.000000000
|
|
9 0.666666667 -0.666666667 0.000000000
|
|
10 0.000000000 0.666666667 0.666666667
|
|
11 0.000000000 0.666666667 -0.666666667
|
|
12 0.000000000 -0.666666667 -0.666666667
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.666666667 -0.000000000 0.666666667 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.584697 [THz] = 186.285431 [cm-1]
|
|
freq ( 2) = 8.202192 [THz] = 273.595686 [cm-1]
|
|
freq ( 3) = 8.264081 [THz] = 275.660073 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 186.3 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 273.6 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 3 - 3) = 275.7 [cm-1] --> B_2 D_4 S_4
|
|
|
|
init_run : 0.02s CPU 0.03s WALL ( 3 calls)
|
|
electrons : 6.98s CPU 7.36s 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 : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 6.97s CPU 7.36s WALL ( 3 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.14s WALL ( 6783 calls)
|
|
cegterg : 6.42s CPU 6.62s WALL ( 815 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.36s CPU 1.34s WALL ( 11282 calls)
|
|
h_psi : 9.43s CPU 9.78s WALL ( 40946 calls)
|
|
g_psi : 0.09s CPU 0.08s WALL ( 10514 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.18s CPU 0.24s WALL ( 40946 calls)
|
|
vloc_psi : 8.97s CPU 9.16s WALL ( 40946 calls)
|
|
add_vuspsi : 0.15s CPU 0.18s WALL ( 40946 calls)
|
|
|
|
General routines
|
|
calbec : 0.22s CPU 0.26s WALL ( 78910 calls)
|
|
fft : 0.01s CPU 0.02s WALL ( 175 calls)
|
|
ffts : 0.05s CPU 0.06s WALL ( 1315 calls)
|
|
fftw : 10.12s CPU 10.22s WALL ( 245166 calls)
|
|
davcio : 0.12s CPU 0.40s WALL ( 26115 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 15.37s CPU 16.41s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
phq_init : 0.06s CPU 0.07s WALL ( 4 calls)
|
|
|
|
phq_init : 0.06s CPU 0.07s WALL ( 4 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
init_us_1 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
phqscf : 8.08s CPU 8.69s WALL ( 4 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phqscf : 8.08s CPU 8.69s WALL ( 4 calls)
|
|
solve_linter : 8.00s CPU 8.60s WALL ( 8 calls)
|
|
drhodv : 0.07s CPU 0.08s WALL ( 8 calls)
|
|
|
|
dynmat0 : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
dynmat_us : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
|
|
phqscf : 8.08s CPU 8.69s WALL ( 4 calls)
|
|
solve_linter : 8.00s CPU 8.60s WALL ( 8 calls)
|
|
|
|
solve_linter : 8.00s CPU 8.60s WALL ( 8 calls)
|
|
dvqpsi_us : 0.82s CPU 0.82s WALL ( 1239 calls)
|
|
ortho : 0.05s CPU 0.06s WALL ( 5133 calls)
|
|
cgsolve : 5.05s CPU 5.46s WALL ( 5133 calls)
|
|
incdrhoscf : 0.92s CPU 0.98s WALL ( 5133 calls)
|
|
vpsifft : 0.75s CPU 0.74s WALL ( 3894 calls)
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dv_of_drho : 0.00s CPU 0.01s WALL ( 47 calls)
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|
mix_pot : 0.01s CPU 0.01s WALL ( 34 calls)
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|
ef_shift : 0.00s CPU 0.00s WALL ( 4 calls)
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|
localdos : 0.00s CPU 0.00s WALL ( 1 calls)
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|
psymdvscf : 0.10s CPU 0.10s WALL ( 34 calls)
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|
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dvqpsi_us : 0.82s CPU 0.82s WALL ( 1239 calls)
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|
dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 1239 calls)
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|
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|
cgsolve : 5.05s CPU 5.46s WALL ( 5133 calls)
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|
ch_psi : 4.93s CPU 5.30s WALL ( 28849 calls)
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|
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|
ch_psi : 4.93s CPU 5.30s WALL ( 28849 calls)
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|
h_psi : 9.43s CPU 9.78s WALL ( 40946 calls)
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|
last : 0.21s CPU 0.26s WALL ( 28849 calls)
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h_psi : 9.43s CPU 9.78s WALL ( 40946 calls)
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|
add_vuspsi : 0.15s CPU 0.18s WALL ( 40946 calls)
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|
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incdrhoscf : 0.92s CPU 0.98s WALL ( 5133 calls)
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|
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|
|
General routines
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|
calbec : 0.22s CPU 0.26s WALL ( 78910 calls)
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|
fft : 0.01s CPU 0.02s WALL ( 175 calls)
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|
ffts : 0.05s CPU 0.06s WALL ( 1315 calls)
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|
fftw : 10.12s CPU 10.22s WALL ( 245166 calls)
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|
davcio : 0.12s CPU 0.40s WALL ( 26115 calls)
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|
write_rec : 0.05s CPU 0.07s WALL ( 42 calls)
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|
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|
PHONON : 15.37s CPU 16.41s WALL
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This run was terminated on: 18:41:27 21Mar2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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