mirror of https://gitlab.com/QEF/q-e.git
1986 lines
68 KiB
Plaintext
1986 lines
68 KiB
Plaintext
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Program PHONON v.6.1 starts on 16Mar2017 at 21: 4:50
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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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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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K-points division: npool = 4
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Reading data from directory:
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/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/aluminum.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE ( 1 4 3 4 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 301 301 109 3479 3479 749
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Check: negative/imaginary core charge= -0.000013 0.000000
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Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
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With a half shift
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( 10q-points):
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N xq(1) xq(2) xq(3)
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1 -0.125000000 0.125000000 0.125000000
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2 -0.375000000 0.375000000 -0.125000000
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3 0.375000000 -0.375000000 0.625000000
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4 0.125000000 -0.125000000 0.375000000
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5 -0.125000000 0.625000000 0.125000000
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6 0.625000000 -0.125000000 0.875000000
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7 0.375000000 0.125000000 0.625000000
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8 -0.125000000 -0.875000000 0.125000000
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9 -0.375000000 0.375000000 0.375000000
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10 0.375000000 -0.375000000 1.125000000
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Because shifted q grid is used, q2r will not work !
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Calculation of q = -0.1250000 0.1250000 0.1250000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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[opt_tetra] Optimized tetrahedron method is 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 301 301 121 3479 3479 869
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cutoff = 150.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.628217 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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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1632 (tetrahedron method)
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.80MB
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Estimated total allocated dynamical RAM > 7.21MB
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Check: negative/imaginary core charge= -0.000013 0.000000
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The potential is recalculated from file :
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/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_1/aluminum.save/charge-density.dat
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Starting wfc are 4 atomic + 2 random wfc
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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 = 18.4
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total cpu time spent up to now is 75.8 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 7.9706 ev
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Writing output data file aluminum.save
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[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cut-off = 150.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( -0.1250000 0.1250000 0.1250000 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 1632
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PseudoPot. # 1 for Al read from file:
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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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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PHONON : 1m10.19s CPU 1m28.44s WALL
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Reading dVscf from file dv
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Reading dynamics matrix from file al.dyn1
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[elph_tetra] Lowest band which contains FS : 2
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[elph_tetra] Highest band which contains FS : 3
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[elph_tetra] # of bands which contains FS : 2
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Tetrahedron method
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DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
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double delta at Ef = 11.768747
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lambda( 1)= 0.2178 gamma= 2.25 GHz
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lambda( 2)= 0.2178 gamma= 2.25 GHz
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lambda( 3)= 0.1554 gamma= 5.56 GHz
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Calculation of q = -0.3750000 0.3750000 -0.1250000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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[opt_tetra] Optimized tetrahedron method is 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 301 301 121 3479 3479 941
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cutoff = 150.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.628217 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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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 4352 (tetrahedron method)
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.80MB
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Estimated total allocated dynamical RAM > 7.21MB
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Check: negative/imaginary core charge= -0.000013 0.000000
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The potential is recalculated from file :
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/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_2/aluminum.save/charge-density.dat
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Starting wfc are 4 atomic + 2 random wfc
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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 = 18.1
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total cpu time spent up to now is 273.2 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 7.9706 ev
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Writing output data file aluminum.save
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[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cut-off = 150.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
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Computing dynamical matrix for
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q = ( -0.3750000 0.3750000 -0.1250000 )
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2 Sym.Ops. (no q -> -q+G )
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G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 4352
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PseudoPot. # 1 for Al read from file:
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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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Mode symmetry, C_s (m) point group:
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Atomic displacements:
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There are 3 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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PHONON : 4m 8.58s CPU 5m13.46s WALL
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Reading dVscf from file dv
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Reading dynamics matrix from file al.dyn2
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[elph_tetra] Lowest band which contains FS : 2
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[elph_tetra] Highest band which contains FS : 3
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[elph_tetra] # of bands which contains FS : 2
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Tetrahedron method
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DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
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double delta at Ef = 15.327453
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lambda( 1)= 0.0224 gamma= 0.94 GHz
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lambda( 2)= 0.1269 gamma= 7.46 GHz
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lambda( 3)= 0.2291 gamma= 35.83 GHz
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Calculation of q = 0.3750000 -0.3750000 0.6250000
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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[opt_tetra] Optimized tetrahedron method is 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 301 301 121 3479 3479 941
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|
|
|
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bravais-lattice index = 2
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lattice parameter (alat) = 7.6282 a.u.
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unit-cell volume = 110.9709 (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 = 40.0000 Ry
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charge density cutoff = 150.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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celldm(1)= 7.628217 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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/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 6479f6627750700cef6db36d98bbe09a
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
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Using radial grid of 1135 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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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) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 4352 (tetrahedron method)
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.80MB
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Estimated total allocated dynamical RAM > 7.21MB
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Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_3/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.1
|
|
|
|
total cpu time spent up to now is 477.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3750000 -0.3750000 0.6250000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4352
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 7m16.28s CPU 9m15.08s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn3
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 16.261583
|
|
lambda( 1)= 0.0898 gamma= 5.03 GHz
|
|
lambda( 2)= 0.0866 gamma= 6.79 GHz
|
|
lambda( 3)= 0.1819 gamma= 42.57 GHz
|
|
|
|
Calculation of q = 0.1250000 -0.1250000 0.3750000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 121 3479 3479 893
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 4352 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_4/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.1
|
|
|
|
total cpu time spent up to now is 627.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.1250000 -0.1250000 0.3750000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4352
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 9m53.73s CPU 12m14.32s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn4
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 21.576766
|
|
lambda( 1)= 0.2132 gamma= 6.84 GHz
|
|
lambda( 2)= 0.1629 gamma= 5.61 GHz
|
|
lambda( 3)= 0.3227 gamma= 33.92 GHz
|
|
|
|
Calculation of q = -0.1250000 0.6250000 0.1250000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 121 3479 3479 941
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 4352 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_5/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.1
|
|
|
|
total cpu time spent up to now is 767.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.1250000 0.6250000 0.1250000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4352
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 12m23.95s CPU 14m59.14s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn5
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 13.351862
|
|
lambda( 1)= 0.1040 gamma= 6.41 GHz
|
|
lambda( 2)= 0.0721 gamma= 5.56 GHz
|
|
lambda( 3)= 0.1982 gamma= 36.07 GHz
|
|
|
|
Calculation of q = 0.6250000 -0.1250000 0.8750000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 139 3479 3479 1067
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8192 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_6/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.0
|
|
|
|
total cpu time spent up to now is 1024.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6250000 -0.1250000 0.8750000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 8192
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 16m51.61s CPU 19m55.90s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn6
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 15.162478
|
|
lambda( 1)= 0.1291 gamma= 11.81 GHz
|
|
lambda( 2)= 0.1171 gamma= 17.83 GHz
|
|
lambda( 3)= 0.1580 gamma= 32.43 GHz
|
|
|
|
Calculation of q = 0.3750000 0.1250000 0.6250000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 121 3479 3479 941
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8192 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_7/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.0
|
|
|
|
total cpu time spent up to now is 1300.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3750000 0.1250000 0.6250000 )
|
|
|
|
No symmetry!
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 8192
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 21m47.66s CPU 25m21.71s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn7
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 14.097346
|
|
lambda( 1)= 0.0571 gamma= 3.75 GHz
|
|
lambda( 2)= 0.0765 gamma= 7.98 GHz
|
|
lambda( 3)= 0.1933 gamma= 39.58 GHz
|
|
|
|
Calculation of q = -0.1250000 -0.8750000 0.1250000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 127 3479 3479 965
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 4352 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_8/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.1
|
|
|
|
total cpu time spent up to now is 1458.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.1250000 -0.8750000 0.1250000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4352
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 24m44.12s CPU 28m36.04s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn8
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 12.099956
|
|
lambda( 1)= 0.0884 gamma= 7.70 GHz
|
|
lambda( 2)= 0.0961 gamma= 10.22 GHz
|
|
lambda( 3)= 0.1584 gamma= 36.81 GHz
|
|
|
|
Calculation of q = -0.3750000 0.3750000 0.3750000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 121 3479 3479 941
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 1632 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_9/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.4
|
|
|
|
total cpu time spent up to now is 1526.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( -0.3750000 0.3750000 0.3750000 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 1632
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 2 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 2 modes -E L_3 To be done
|
|
|
|
|
|
PHONON : 25m59.64s CPU 30m 0.65s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn9
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 13.741609
|
|
lambda( 1)= 0.0402 gamma= 1.88 GHz
|
|
lambda( 2)= 0.0402 gamma= 1.88 GHz
|
|
lambda( 3)= 0.2124 gamma= 44.40 GHz
|
|
|
|
Calculation of q = 0.3750000 -0.3750000 1.1250000
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
[opt_tetra] Optimized tetrahedron method is used.
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 301 301 139 3479 3479 1067
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (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 = 40.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
celldm(1)= 7.628217 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:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
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) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 4352 (tetrahedron method)
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 3479 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.80MB
|
|
|
|
Estimated total allocated dynamical RAM > 7.21MB
|
|
|
|
Check: negative/imaginary core charge= -0.000013 0.000000
|
|
|
|
The potential is recalculated from file :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_10/aluminum.save/charge-density.dat
|
|
|
|
Starting wfc are 4 atomic + 2 random wfc
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 3.33E-10, avg # of iterations = 18.1
|
|
|
|
total cpu time spent up to now is 1679.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.9706 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.5441187E+01
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 7.6282 a.u.
|
|
unit-cell volume = 110.9709 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 40.0000 Ry
|
|
charge density cut-off = 150.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 0 0)
|
|
|
|
|
|
celldm(1)= 7.62822 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) = ( 0.00000 0.00000 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.3750000 -0.3750000 1.1250000 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 221.0943 ( 3479 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 4352
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Al.pbe-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 6479f6627750700cef6db36d98bbe09a
|
|
Pseudo is Ultrasoft + core correction, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
|
|
Using radial grid of 1135 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 3 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
|
|
|
|
|
|
PHONON : 28m37.78s CPU 32m55.83s WALL
|
|
|
|
Reading dVscf from file dv
|
|
Reading dynamics matrix from file al.dyn10
|
|
|
|
[elph_tetra] Lowest band which contains FS : 2
|
|
[elph_tetra] Highest band which contains FS : 3
|
|
[elph_tetra] # of bands which contains FS : 2
|
|
|
|
Tetrahedron method
|
|
DOS = 2.720593 states/spin/Ry/Unit Cell at Ef= 7.970584 eV
|
|
double delta at Ef = 13.069322
|
|
lambda( 1)= 0.0426 gamma= 3.18 GHz
|
|
lambda( 2)= 0.1310 gamma= 19.77 GHz
|
|
lambda( 3)= 0.1601 gamma= 34.31 GHz
|
|
|
|
init_run : 7.28s CPU 9.55s WALL ( 10 calls)
|
|
electrons : 1353.91s CPU 1571.89s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.09s WALL ( 10 calls)
|
|
potinit : 0.22s CPU 0.65s WALL ( 10 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1334.50s CPU 1552.34s WALL ( 10 calls)
|
|
v_of_rho : 0.19s CPU 0.24s WALL ( 11 calls)
|
|
newd : 0.06s CPU 0.05s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 11.28s CPU 12.54s WALL ( 45352 calls)
|
|
cegterg : 1182.03s CPU 1283.89s WALL ( 15050 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 989.28s CPU 1071.20s WALL ( 248965 calls)
|
|
s_psi : 20.83s CPU 23.47s WALL ( 248965 calls)
|
|
g_psi : 7.06s CPU 7.97s WALL ( 222475 calls)
|
|
cdiaghg : 52.80s CPU 57.16s WALL ( 233915 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 985.09s CPU 1066.09s WALL ( 248965 calls)
|
|
h_psi:calbec : 23.08s CPU 25.44s WALL ( 248965 calls)
|
|
vloc_psi : 939.47s CPU 1014.80s WALL ( 248965 calls)
|
|
add_vuspsi : 21.20s CPU 23.28s WALL ( 248965 calls)
|
|
|
|
General routines
|
|
calbec : 29.95s CPU 32.30s WALL ( 311885 calls)
|
|
fft : 0.08s CPU 0.11s WALL ( 242 calls)
|
|
ffts : 8.20s CPU 8.70s WALL ( 17190 calls)
|
|
fftw : 1031.47s CPU 1113.42s WALL ( 2430012 calls)
|
|
davcio : 0.42s CPU 6.67s WALL ( 73604 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 54.89s CPU 63.41s WALL ( 2447444 calls)
|
|
|
|
PHONON : 28m54.03s CPU 33m13.30s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 4.78s CPU 5.90s WALL ( 10 calls)
|
|
phq_init : 98.33s CPU 111.81s WALL ( 10 calls)
|
|
|
|
phq_init : 98.33s CPU 111.81s WALL ( 10 calls)
|
|
set_drhoc : 2.14s CPU 2.29s WALL ( 10 calls)
|
|
init_vloc : 0.03s CPU 0.03s WALL ( 11 calls)
|
|
init_us_1 : 5.52s CPU 6.53s WALL ( 11 calls)
|
|
newd : 0.06s CPU 0.05s WALL ( 11 calls)
|
|
dvanqq : 0.80s CPU 0.90s WALL ( 20 calls)
|
|
drho : 89.75s CPU 101.94s WALL ( 10 calls)
|
|
|
|
|
|
|
|
|
|
dvqpsi_us : 124.23s CPU 135.10s WALL ( 17160 calls)
|
|
addusddens : 0.34s CPU 0.32s WALL ( 28 calls)
|
|
newdq : 0.31s CPU 0.33s WALL ( 28 calls)
|
|
adddvscf : 1.97s CPU 2.24s WALL ( 17160 calls)
|
|
|
|
dvqpsi_us : 124.23s CPU 135.10s WALL ( 17160 calls)
|
|
dvqpsi_us_on : 12.05s CPU 13.11s WALL ( 17160 calls)
|
|
|
|
|
|
h_psi : 989.28s CPU 1071.20s WALL ( 248965 calls)
|
|
|
|
h_psi : 989.28s CPU 1071.20s WALL ( 248965 calls)
|
|
add_vuspsi : 21.20s CPU 23.28s WALL ( 248965 calls)
|
|
|
|
addusdbec : 2.53s CPU 2.81s WALL ( 17160 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 29.95s CPU 32.30s WALL ( 311885 calls)
|
|
fft : 0.08s CPU 0.11s WALL ( 242 calls)
|
|
ffts : 8.20s CPU 8.70s WALL ( 17190 calls)
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fftw : 1031.47s CPU 1113.42s WALL ( 2430012 calls)
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davcio : 0.42s CPU 6.67s WALL ( 73604 calls)
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PHONON : 28m54.03s CPU 33m13.30s WALL
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This run was terminated on: 21:38: 4 16Mar2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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