mirror of https://gitlab.com/QEF/q-e.git
3160 lines
114 KiB
Plaintext
3160 lines
114 KiB
Plaintext
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Program PHONON v.6.1 starts on 16Mar2017 at 20:47:41
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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 821
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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= 240 (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 = 18.1
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total cpu time spent up to now is 9.5 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 7.8971 ev
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Writing output data file aluminum.save
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[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 240
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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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Alpha used in Ewald sum = 1.7000
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PHONON : 8.62s CPU 12.84s 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 : 13.7 secs av.it.: 1.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.147E-01
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iter # 2 total cpu time : 14.8 secs av.it.: 3.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E+02
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iter # 3 total cpu time : 15.8 secs av.it.: 2.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-03
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iter # 4 total cpu time : 16.6 secs av.it.: 1.6
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thresh= 3.319E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.498E-08
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iter # 5 total cpu time : 17.7 secs av.it.: 3.2
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thresh= 1.581E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.146E-06
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iter # 6 total cpu time : 18.4 secs av.it.: 1.4
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thresh= 1.465E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.447E-09
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iter # 7 total cpu time : 19.4 secs av.it.: 2.4
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thresh= 8.629E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.900E-12
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iter # 8 total cpu time : 20.4 secs av.it.: 2.9
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thresh= 2.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.137E-13
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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 : 21.9 secs av.it.: 1.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-07
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iter # 2 total cpu time : 24.1 secs av.it.: 2.7
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thresh= 6.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-08
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iter # 3 total cpu time : 26.5 secs av.it.: 2.8
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thresh= 1.637E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.082E-11
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iter # 4 total cpu time : 29.1 secs av.it.: 3.0
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thresh= 9.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.449E-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 = 8
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List of q in the star:
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1 -0.125000000 0.125000000 0.125000000
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2 0.125000000 0.125000000 0.125000000
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3 -0.125000000 -0.125000000 0.125000000
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4 0.125000000 -0.125000000 -0.125000000
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5 -0.125000000 0.125000000 -0.125000000
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6 0.125000000 0.125000000 -0.125000000
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7 0.125000000 -0.125000000 0.125000000
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8 -0.125000000 -0.125000000 -0.125000000
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Diagonalizing the dynamical matrix
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q = ( -0.125000000 0.125000000 0.125000000 )
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**************************************************************************
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freq ( 1) = 1.994131 [THz] = 66.517053 [cm-1]
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freq ( 2) = 1.994131 [THz] = 66.517053 [cm-1]
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freq ( 3) = 3.709303 [THz] = 123.729045 [cm-1]
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**************************************************************************
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Mode symmetry, C_3v (3m) point group:
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freq ( 1 - 2) = 66.5 [cm-1] --> E L_3
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freq ( 3 - 3) = 123.7 [cm-1] --> A_1 L_1
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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 893
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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= 576 (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 = 17.6
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total cpu time spent up to now is 27.5 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 7.8971 ev
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Writing output data file aluminum.save
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[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 576
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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
|
|
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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Alpha used in Ewald sum = 1.7000
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PHONON : 38.84s CPU 50.51s 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 : 53.3 secs av.it.: 1.6
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.474E-05
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iter # 2 total cpu time : 56.9 secs av.it.: 2.5
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thresh= 5.894E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.220E-04
|
|
|
|
iter # 3 total cpu time : 60.2 secs av.it.: 2.0
|
|
thresh= 2.054E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.898E-08
|
|
|
|
iter # 4 total cpu time : 63.0 secs av.it.: 2.9
|
|
thresh= 3.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.704E-09
|
|
|
|
iter # 5 total cpu time : 66.0 secs av.it.: 2.8
|
|
thresh= 4.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.001E-11
|
|
|
|
iter # 6 total cpu time : 69.8 secs av.it.: 2.9
|
|
thresh= 8.367E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.038E-10
|
|
|
|
iter # 7 total cpu time : 72.4 secs av.it.: 2.1
|
|
thresh= 2.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.398E-12
|
|
|
|
iter # 8 total cpu time : 75.0 secs av.it.: 2.9
|
|
thresh= 1.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-12
|
|
|
|
iter # 9 total cpu time : 78.1 secs av.it.: 2.4
|
|
thresh= 1.144E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.043E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 80.3 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.002E-04
|
|
|
|
iter # 2 total cpu time : 83.6 secs av.it.: 2.5
|
|
thresh= 3.000E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-02
|
|
|
|
iter # 3 total cpu time : 86.6 secs av.it.: 2.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.940E-08
|
|
|
|
iter # 4 total cpu time : 89.4 secs av.it.: 3.1
|
|
thresh= 2.990E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.467E-09
|
|
|
|
iter # 5 total cpu time : 92.5 secs av.it.: 2.7
|
|
thresh= 8.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.140E-10
|
|
|
|
iter # 6 total cpu time : 95.5 secs av.it.: 2.9
|
|
thresh= 1.068E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-11
|
|
|
|
iter # 7 total cpu time : 98.6 secs av.it.: 2.6
|
|
thresh= 3.300E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.276E-11
|
|
|
|
iter # 8 total cpu time : 102.3 secs av.it.: 2.2
|
|
thresh= 4.771E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.343E-12
|
|
|
|
iter # 9 total cpu time : 105.5 secs av.it.: 2.5
|
|
thresh= 1.828E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.481E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 108.5 secs av.it.: 1.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-06
|
|
|
|
iter # 2 total cpu time : 111.7 secs av.it.: 2.5
|
|
thresh= 1.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.043E-07
|
|
|
|
iter # 3 total cpu time : 115.2 secs av.it.: 2.6
|
|
thresh= 3.230E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-10
|
|
|
|
iter # 4 total cpu time : 118.7 secs av.it.: 2.8
|
|
thresh= 1.903E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-12
|
|
|
|
iter # 5 total cpu time : 122.2 secs av.it.: 3.0
|
|
thresh= 1.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.799E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 -0.375000000 0.375000000 -0.125000000
|
|
2 0.125000000 0.375000000 0.375000000
|
|
3 -0.375000000 -0.125000000 0.375000000
|
|
4 0.375000000 0.375000000 -0.125000000
|
|
5 -0.375000000 -0.375000000 -0.125000000
|
|
6 -0.125000000 -0.375000000 -0.375000000
|
|
7 0.125000000 -0.375000000 0.375000000
|
|
8 -0.125000000 0.375000000 0.375000000
|
|
9 0.125000000 0.375000000 -0.375000000
|
|
10 0.375000000 -0.125000000 0.375000000
|
|
11 0.375000000 0.125000000 -0.375000000
|
|
12 -0.375000000 -0.125000000 -0.375000000
|
|
13 -0.375000000 0.125000000 0.375000000
|
|
14 0.375000000 -0.125000000 -0.375000000
|
|
15 0.375000000 -0.375000000 -0.125000000
|
|
16 0.375000000 0.125000000 0.375000000
|
|
17 -0.375000000 0.125000000 -0.375000000
|
|
18 -0.125000000 -0.375000000 0.375000000
|
|
19 -0.125000000 0.375000000 -0.375000000
|
|
20 0.375000000 0.375000000 0.125000000
|
|
21 0.125000000 -0.375000000 -0.375000000
|
|
22 0.375000000 -0.375000000 0.125000000
|
|
23 -0.375000000 0.375000000 0.125000000
|
|
24 -0.375000000 -0.375000000 0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.375000000 0.375000000 -0.125000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.014400 [THz] = 133.905972 [cm-1]
|
|
freq ( 2) = 4.757500 [THz] = 158.693127 [cm-1]
|
|
freq ( 3) = 7.759793 [THz] = 258.838841 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 133.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 158.7 [cm-1] --> A'
|
|
freq ( 3 - 3) = 258.8 [cm-1] --> A'
|
|
|
|
Calculation of q = 0.3750000 -0.3750000 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= 576 (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_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 = 17.8
|
|
|
|
total cpu time spent up to now is 54.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 576
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 1m40.91s CPU 2m32.24s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 154.5 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.328E-05
|
|
|
|
iter # 2 total cpu time : 157.2 secs av.it.: 2.6
|
|
thresh= 4.825E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-05
|
|
|
|
iter # 3 total cpu time : 160.0 secs av.it.: 2.3
|
|
thresh= 5.847E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-07
|
|
|
|
iter # 4 total cpu time : 162.9 secs av.it.: 2.9
|
|
thresh= 3.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.465E-08
|
|
|
|
iter # 5 total cpu time : 165.6 secs av.it.: 2.5
|
|
thresh= 1.861E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.463E-11
|
|
|
|
iter # 6 total cpu time : 169.8 secs av.it.: 3.2
|
|
thresh= 4.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.770E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 172.7 secs av.it.: 1.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-05
|
|
|
|
iter # 2 total cpu time : 176.3 secs av.it.: 2.6
|
|
thresh= 5.417E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.598E-05
|
|
|
|
iter # 3 total cpu time : 179.5 secs av.it.: 2.4
|
|
thresh= 5.998E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.689E-07
|
|
|
|
iter # 4 total cpu time : 183.2 secs av.it.: 2.8
|
|
thresh= 6.074E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.732E-08
|
|
|
|
iter # 5 total cpu time : 186.2 secs av.it.: 2.7
|
|
thresh= 1.932E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-11
|
|
|
|
iter # 6 total cpu time : 189.8 secs av.it.: 3.2
|
|
thresh= 4.745E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.591E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 192.9 secs av.it.: 1.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-06
|
|
|
|
iter # 2 total cpu time : 196.3 secs av.it.: 2.5
|
|
thresh= 1.139E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-07
|
|
|
|
iter # 3 total cpu time : 199.9 secs av.it.: 2.6
|
|
thresh= 3.232E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.314E-10
|
|
|
|
iter # 4 total cpu time : 203.5 secs av.it.: 2.9
|
|
thresh= 1.521E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.809E-12
|
|
|
|
iter # 5 total cpu time : 207.6 secs av.it.: 2.9
|
|
thresh= 1.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.331E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.375000000 -0.375000000 0.625000000
|
|
2 -0.625000000 -0.375000000 -0.375000000
|
|
3 0.375000000 0.625000000 -0.375000000
|
|
4 -0.375000000 -0.375000000 0.625000000
|
|
5 0.375000000 0.375000000 0.625000000
|
|
6 0.625000000 0.375000000 0.375000000
|
|
7 -0.625000000 0.375000000 -0.375000000
|
|
8 0.625000000 -0.375000000 -0.375000000
|
|
9 -0.625000000 -0.375000000 0.375000000
|
|
10 -0.375000000 0.625000000 -0.375000000
|
|
11 -0.375000000 -0.625000000 0.375000000
|
|
12 0.375000000 0.625000000 0.375000000
|
|
13 0.375000000 -0.625000000 -0.375000000
|
|
14 -0.375000000 0.625000000 0.375000000
|
|
15 -0.375000000 0.375000000 0.625000000
|
|
16 -0.375000000 -0.625000000 -0.375000000
|
|
17 0.375000000 -0.625000000 0.375000000
|
|
18 0.625000000 0.375000000 -0.375000000
|
|
19 0.625000000 -0.375000000 0.375000000
|
|
20 -0.375000000 -0.375000000 -0.625000000
|
|
21 -0.625000000 0.375000000 0.375000000
|
|
22 -0.375000000 0.375000000 -0.625000000
|
|
23 0.375000000 -0.375000000 -0.625000000
|
|
24 0.375000000 0.375000000 -0.625000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.375000000 -0.375000000 0.625000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.642728 [THz] = 154.864732 [cm-1]
|
|
freq ( 2) = 5.494170 [THz] = 183.265786 [cm-1]
|
|
freq ( 3) = 9.491981 [THz] = 316.618401 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 154.9 [cm-1] --> A''
|
|
freq ( 2 - 2) = 183.3 [cm-1] --> A'
|
|
freq ( 3 - 3) = 316.6 [cm-1] --> A'
|
|
|
|
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 869
|
|
|
|
|
|
|
|
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= 576 (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 = 17.7
|
|
|
|
total cpu time spent up to now is 77.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 576
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 2m36.16s CPU 3m53.87s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 236.5 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-03
|
|
|
|
iter # 2 total cpu time : 239.7 secs av.it.: 2.5
|
|
thresh= 6.571E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-01
|
|
|
|
iter # 3 total cpu time : 242.8 secs av.it.: 2.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.633E-07
|
|
|
|
iter # 4 total cpu time : 245.6 secs av.it.: 3.0
|
|
thresh= 4.041E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.724E-09
|
|
|
|
iter # 5 total cpu time : 248.6 secs av.it.: 2.7
|
|
thresh= 8.789E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.484E-09
|
|
|
|
iter # 6 total cpu time : 251.4 secs av.it.: 2.0
|
|
thresh= 4.984E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.238E-10
|
|
|
|
iter # 7 total cpu time : 254.5 secs av.it.: 2.6
|
|
thresh= 1.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.064E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 257.5 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-03
|
|
|
|
iter # 2 total cpu time : 260.4 secs av.it.: 2.5
|
|
thresh= 3.771E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.018E-02
|
|
|
|
iter # 3 total cpu time : 263.3 secs av.it.: 2.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.194E-07
|
|
|
|
iter # 4 total cpu time : 266.4 secs av.it.: 3.1
|
|
thresh= 3.456E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.810E-09
|
|
|
|
iter # 5 total cpu time : 269.6 secs av.it.: 2.7
|
|
thresh= 8.837E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-08
|
|
|
|
iter # 6 total cpu time : 272.2 secs av.it.: 1.8
|
|
thresh= 1.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.437E-11
|
|
|
|
iter # 7 total cpu time : 276.6 secs av.it.: 2.9
|
|
thresh= 6.661E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-12
|
|
|
|
iter # 8 total cpu time : 280.2 secs av.it.: 2.6
|
|
thresh= 1.109E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 283.5 secs av.it.: 1.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-06
|
|
|
|
iter # 2 total cpu time : 286.6 secs av.it.: 2.5
|
|
thresh= 1.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-07
|
|
|
|
iter # 3 total cpu time : 290.6 secs av.it.: 2.6
|
|
thresh= 3.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.335E-10
|
|
|
|
iter # 4 total cpu time : 293.8 secs av.it.: 2.9
|
|
thresh= 1.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.708E-12
|
|
|
|
iter # 5 total cpu time : 297.2 secs av.it.: 2.8
|
|
thresh= 1.926E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.231E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.125000000 -0.125000000 0.375000000
|
|
2 -0.375000000 -0.125000000 -0.125000000
|
|
3 0.125000000 0.375000000 -0.125000000
|
|
4 -0.125000000 -0.125000000 0.375000000
|
|
5 0.125000000 0.125000000 0.375000000
|
|
6 0.375000000 0.125000000 0.125000000
|
|
7 -0.375000000 0.125000000 -0.125000000
|
|
8 0.375000000 -0.125000000 -0.125000000
|
|
9 -0.375000000 -0.125000000 0.125000000
|
|
10 -0.125000000 0.375000000 -0.125000000
|
|
11 -0.125000000 -0.375000000 0.125000000
|
|
12 0.125000000 0.375000000 0.125000000
|
|
13 0.125000000 -0.375000000 -0.125000000
|
|
14 -0.125000000 0.375000000 0.125000000
|
|
15 -0.125000000 0.125000000 0.375000000
|
|
16 -0.125000000 -0.375000000 -0.125000000
|
|
17 0.125000000 -0.375000000 0.125000000
|
|
18 0.375000000 0.125000000 -0.125000000
|
|
19 0.375000000 -0.125000000 0.125000000
|
|
20 -0.125000000 -0.125000000 -0.375000000
|
|
21 -0.375000000 0.125000000 0.125000000
|
|
22 -0.125000000 0.125000000 -0.375000000
|
|
23 0.125000000 -0.125000000 -0.375000000
|
|
24 0.125000000 0.125000000 -0.375000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.125000000 -0.125000000 0.375000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.513187 [THz] = 117.187311 [cm-1]
|
|
freq ( 2) = 3.639218 [THz] = 121.391240 [cm-1]
|
|
freq ( 3) = 6.361238 [THz] = 212.188069 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 117.2 [cm-1] --> A''
|
|
freq ( 2 - 2) = 121.4 [cm-1] --> A'
|
|
freq ( 3 - 3) = 212.2 [cm-1] --> A'
|
|
|
|
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 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= 576 (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 = 17.7
|
|
|
|
total cpu time spent up to now is 104.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 576
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 3m44.28s CPU 5m28.58s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 331.9 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.785E-05
|
|
|
|
iter # 2 total cpu time : 336.0 secs av.it.: 2.5
|
|
thresh= 8.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.521E-04
|
|
|
|
iter # 3 total cpu time : 338.6 secs av.it.: 2.1
|
|
thresh= 1.876E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.108E-08
|
|
|
|
iter # 4 total cpu time : 343.2 secs av.it.: 2.9
|
|
thresh= 2.666E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.129E-10
|
|
|
|
iter # 5 total cpu time : 346.5 secs av.it.: 2.9
|
|
thresh= 2.032E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.345E-11
|
|
|
|
iter # 6 total cpu time : 349.7 secs av.it.: 2.9
|
|
thresh= 3.668E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.562E-11
|
|
|
|
iter # 7 total cpu time : 353.8 secs av.it.: 2.3
|
|
thresh= 5.061E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.007E-12
|
|
|
|
iter # 8 total cpu time : 358.1 secs av.it.: 2.7
|
|
thresh= 1.417E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 362.1 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-04
|
|
|
|
iter # 2 total cpu time : 365.1 secs av.it.: 2.5
|
|
thresh= 1.386E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-03
|
|
|
|
iter # 3 total cpu time : 368.4 secs av.it.: 2.1
|
|
thresh= 3.175E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.357E-08
|
|
|
|
iter # 4 total cpu time : 372.9 secs av.it.: 2.9
|
|
thresh= 2.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.313E-09
|
|
|
|
iter # 5 total cpu time : 377.5 secs av.it.: 2.8
|
|
thresh= 3.623E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-11
|
|
|
|
iter # 6 total cpu time : 381.6 secs av.it.: 3.0
|
|
thresh= 3.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.866E-12
|
|
|
|
iter # 7 total cpu time : 385.6 secs av.it.: 2.5
|
|
thresh= 2.422E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.887E-12
|
|
|
|
iter # 8 total cpu time : 390.2 secs av.it.: 2.4
|
|
thresh= 2.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 394.2 secs av.it.: 1.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-06
|
|
|
|
iter # 2 total cpu time : 399.0 secs av.it.: 2.5
|
|
thresh= 1.117E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-07
|
|
|
|
iter # 3 total cpu time : 403.7 secs av.it.: 2.6
|
|
thresh= 3.305E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-10
|
|
|
|
iter # 4 total cpu time : 408.7 secs av.it.: 2.9
|
|
thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-12
|
|
|
|
iter # 5 total cpu time : 413.5 secs av.it.: 2.8
|
|
thresh= 1.452E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.558E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 -0.125000000 0.625000000 0.125000000
|
|
2 -0.125000000 0.125000000 0.625000000
|
|
3 -0.625000000 0.125000000 0.125000000
|
|
4 0.625000000 0.125000000 0.125000000
|
|
5 -0.625000000 -0.125000000 0.125000000
|
|
6 0.125000000 -0.625000000 -0.125000000
|
|
7 -0.125000000 -0.625000000 0.125000000
|
|
8 0.125000000 0.625000000 0.125000000
|
|
9 -0.125000000 0.625000000 -0.125000000
|
|
10 0.125000000 0.125000000 0.625000000
|
|
11 0.125000000 -0.125000000 -0.625000000
|
|
12 -0.125000000 0.125000000 -0.625000000
|
|
13 -0.125000000 -0.125000000 0.625000000
|
|
14 0.625000000 0.125000000 -0.125000000
|
|
15 0.125000000 -0.625000000 0.125000000
|
|
16 0.625000000 -0.125000000 0.125000000
|
|
17 -0.625000000 -0.125000000 -0.125000000
|
|
18 0.125000000 -0.125000000 0.625000000
|
|
19 0.125000000 0.125000000 -0.625000000
|
|
20 0.125000000 0.625000000 -0.125000000
|
|
21 -0.125000000 -0.125000000 -0.625000000
|
|
22 -0.125000000 -0.625000000 -0.125000000
|
|
23 0.625000000 -0.125000000 -0.125000000
|
|
24 -0.625000000 0.125000000 -0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.125000000 0.625000000 0.125000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.871792 [THz] = 162.505485 [cm-1]
|
|
freq ( 2) = 5.449095 [THz] = 181.762249 [cm-1]
|
|
freq ( 3) = 8.369256 [THz] = 279.168316 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 162.5 [cm-1] --> A''
|
|
freq ( 2 - 2) = 181.8 [cm-1] --> A'
|
|
freq ( 3 - 3) = 279.2 [cm-1] --> A'
|
|
|
|
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= 1024 (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 = 17.7
|
|
|
|
total cpu time spent up to now is 150.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 1024
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 5m18.98s CPU 7m45.95s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 472.1 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.351E-06
|
|
|
|
iter # 2 total cpu time : 479.7 secs av.it.: 2.7
|
|
thresh= 2.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-06
|
|
|
|
iter # 3 total cpu time : 487.4 secs av.it.: 2.6
|
|
thresh= 1.212E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.774E-08
|
|
|
|
iter # 4 total cpu time : 495.1 secs av.it.: 2.8
|
|
thresh= 2.403E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.584E-09
|
|
|
|
iter # 5 total cpu time : 502.6 secs av.it.: 2.8
|
|
thresh= 7.472E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.535E-11
|
|
|
|
iter # 6 total cpu time : 510.8 secs av.it.: 3.1
|
|
thresh= 5.035E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-12
|
|
|
|
iter # 7 total cpu time : 516.4 secs av.it.: 2.9
|
|
thresh= 1.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 522.8 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.891E-06
|
|
|
|
iter # 2 total cpu time : 529.1 secs av.it.: 2.6
|
|
thresh= 2.809E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.747E-06
|
|
|
|
iter # 3 total cpu time : 535.0 secs av.it.: 2.5
|
|
thresh= 1.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.872E-08
|
|
|
|
iter # 4 total cpu time : 541.8 secs av.it.: 2.8
|
|
thresh= 2.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-09
|
|
|
|
iter # 5 total cpu time : 548.5 secs av.it.: 2.9
|
|
thresh= 3.879E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.540E-11
|
|
|
|
iter # 6 total cpu time : 555.4 secs av.it.: 3.0
|
|
thresh= 3.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-12
|
|
|
|
iter # 7 total cpu time : 562.2 secs av.it.: 2.8
|
|
thresh= 1.255E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.386E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 567.6 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.463E-06
|
|
|
|
iter # 2 total cpu time : 574.2 secs av.it.: 2.7
|
|
thresh= 1.861E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.964E-07
|
|
|
|
iter # 3 total cpu time : 580.7 secs av.it.: 2.7
|
|
thresh= 8.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.247E-08
|
|
|
|
iter # 4 total cpu time : 585.6 secs av.it.: 2.8
|
|
thresh= 2.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.816E-09
|
|
|
|
iter # 5 total cpu time : 591.9 secs av.it.: 2.8
|
|
thresh= 8.256E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.692E-11
|
|
|
|
iter # 6 total cpu time : 599.6 secs av.it.: 3.1
|
|
thresh= 5.189E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.706E-12
|
|
|
|
iter # 7 total cpu time : 606.2 secs av.it.: 2.8
|
|
thresh= 1.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 48
|
|
List of q in the star:
|
|
1 0.625000000 -0.125000000 0.875000000
|
|
2 -0.875000000 -0.125000000 -0.625000000
|
|
3 -0.875000000 -0.625000000 -0.125000000
|
|
4 0.125000000 0.875000000 -0.625000000
|
|
5 0.125000000 -0.625000000 0.875000000
|
|
6 0.625000000 0.875000000 -0.125000000
|
|
7 -0.125000000 -0.625000000 0.875000000
|
|
8 0.125000000 0.625000000 0.875000000
|
|
9 0.875000000 0.125000000 0.625000000
|
|
10 -0.875000000 0.125000000 -0.625000000
|
|
11 0.875000000 -0.125000000 -0.625000000
|
|
12 -0.875000000 -0.125000000 0.625000000
|
|
13 -0.625000000 0.875000000 -0.125000000
|
|
14 -0.625000000 -0.875000000 0.125000000
|
|
15 0.625000000 0.875000000 0.125000000
|
|
16 0.625000000 -0.875000000 -0.125000000
|
|
17 -0.125000000 0.875000000 0.625000000
|
|
18 -0.625000000 0.125000000 0.875000000
|
|
19 -0.125000000 -0.875000000 -0.625000000
|
|
20 0.125000000 -0.875000000 0.625000000
|
|
21 0.875000000 0.625000000 -0.125000000
|
|
22 0.875000000 -0.625000000 0.125000000
|
|
23 -0.625000000 -0.125000000 -0.875000000
|
|
24 -0.875000000 0.625000000 0.125000000
|
|
25 -0.625000000 0.125000000 -0.875000000
|
|
26 0.625000000 -0.125000000 -0.875000000
|
|
27 0.625000000 0.125000000 0.875000000
|
|
28 -0.625000000 -0.125000000 0.875000000
|
|
29 0.625000000 0.125000000 -0.875000000
|
|
30 -0.125000000 0.625000000 0.875000000
|
|
31 0.125000000 0.625000000 -0.875000000
|
|
32 -0.125000000 -0.625000000 -0.875000000
|
|
33 -0.125000000 0.625000000 -0.875000000
|
|
34 0.875000000 -0.125000000 0.625000000
|
|
35 -0.875000000 0.125000000 0.625000000
|
|
36 0.875000000 0.125000000 -0.625000000
|
|
37 0.625000000 -0.875000000 0.125000000
|
|
38 0.125000000 -0.625000000 -0.875000000
|
|
39 -0.625000000 -0.875000000 -0.125000000
|
|
40 -0.625000000 0.875000000 0.125000000
|
|
41 0.125000000 -0.875000000 -0.625000000
|
|
42 -0.125000000 -0.875000000 0.625000000
|
|
43 0.125000000 0.875000000 0.625000000
|
|
44 -0.125000000 0.875000000 -0.625000000
|
|
45 -0.875000000 -0.625000000 0.125000000
|
|
46 -0.875000000 0.625000000 -0.125000000
|
|
47 0.875000000 0.625000000 0.125000000
|
|
48 0.875000000 -0.625000000 -0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.625000000 -0.125000000 0.875000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.934644 [THz] = 197.958423 [cm-1]
|
|
freq ( 2) = 7.655591 [THz] = 255.363036 [cm-1]
|
|
freq ( 3) = 8.888140 [THz] = 296.476446 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
freq ( 1 - 1) = 198.0 [cm-1] --> A
|
|
freq ( 2 - 2) = 255.4 [cm-1] --> A
|
|
freq ( 3 - 3) = 296.5 [cm-1] --> A
|
|
|
|
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= 1024 (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 = 17.7
|
|
|
|
total cpu time spent up to now is 193.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 1024
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 7m31.34s CPU 10m53.68s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 660.0 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-05
|
|
|
|
iter # 2 total cpu time : 664.5 secs av.it.: 2.6
|
|
thresh= 5.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.638E-05
|
|
|
|
iter # 3 total cpu time : 670.4 secs av.it.: 2.3
|
|
thresh= 8.740E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.346E-08
|
|
|
|
iter # 4 total cpu time : 677.4 secs av.it.: 2.9
|
|
thresh= 2.710E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.274E-09
|
|
|
|
iter # 5 total cpu time : 683.8 secs av.it.: 2.8
|
|
thresh= 6.538E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.105E-11
|
|
|
|
iter # 6 total cpu time : 691.1 secs av.it.: 3.1
|
|
thresh= 4.588E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-12
|
|
|
|
iter # 7 total cpu time : 697.9 secs av.it.: 2.8
|
|
thresh= 1.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.104E-12
|
|
|
|
iter # 8 total cpu time : 704.0 secs av.it.: 2.4
|
|
thresh= 2.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.266E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 709.5 secs av.it.: 1.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.290E-05
|
|
|
|
iter # 2 total cpu time : 715.9 secs av.it.: 2.6
|
|
thresh= 3.591E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.038E-05
|
|
|
|
iter # 3 total cpu time : 722.0 secs av.it.: 2.3
|
|
thresh= 5.512E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-07
|
|
|
|
iter # 4 total cpu time : 727.0 secs av.it.: 2.8
|
|
thresh= 3.175E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.981E-09
|
|
|
|
iter # 5 total cpu time : 733.6 secs av.it.: 2.8
|
|
thresh= 8.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.796E-11
|
|
|
|
iter # 6 total cpu time : 740.6 secs av.it.: 3.1
|
|
thresh= 4.238E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.369E-12
|
|
|
|
iter # 7 total cpu time : 747.9 secs av.it.: 2.9
|
|
thresh= 1.170E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-12
|
|
|
|
iter # 8 total cpu time : 753.9 secs av.it.: 2.3
|
|
thresh= 1.608E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 760.0 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.619E-05
|
|
|
|
iter # 2 total cpu time : 766.3 secs av.it.: 2.5
|
|
thresh= 7.496E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.466E-04
|
|
|
|
iter # 3 total cpu time : 772.5 secs av.it.: 2.2
|
|
thresh= 1.211E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.806E-08
|
|
|
|
iter # 4 total cpu time : 777.5 secs av.it.: 2.9
|
|
thresh= 2.968E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.952E-09
|
|
|
|
iter # 5 total cpu time : 784.1 secs av.it.: 2.8
|
|
thresh= 8.917E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.179E-11
|
|
|
|
iter # 6 total cpu time : 791.1 secs av.it.: 3.1
|
|
thresh= 4.668E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.568E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 48
|
|
List of q in the star:
|
|
1 0.375000000 0.125000000 0.625000000
|
|
2 -0.625000000 0.125000000 -0.375000000
|
|
3 -0.625000000 -0.375000000 0.125000000
|
|
4 -0.125000000 0.625000000 -0.375000000
|
|
5 -0.125000000 -0.375000000 0.625000000
|
|
6 0.375000000 0.625000000 0.125000000
|
|
7 0.125000000 -0.375000000 0.625000000
|
|
8 -0.125000000 0.375000000 0.625000000
|
|
9 0.625000000 -0.125000000 0.375000000
|
|
10 -0.625000000 -0.125000000 -0.375000000
|
|
11 0.625000000 0.125000000 -0.375000000
|
|
12 -0.625000000 0.125000000 0.375000000
|
|
13 -0.375000000 0.625000000 0.125000000
|
|
14 -0.375000000 -0.625000000 -0.125000000
|
|
15 0.375000000 0.625000000 -0.125000000
|
|
16 0.375000000 -0.625000000 0.125000000
|
|
17 0.125000000 0.625000000 0.375000000
|
|
18 -0.375000000 -0.125000000 0.625000000
|
|
19 0.125000000 -0.625000000 -0.375000000
|
|
20 -0.125000000 -0.625000000 0.375000000
|
|
21 0.625000000 0.375000000 0.125000000
|
|
22 0.625000000 -0.375000000 -0.125000000
|
|
23 -0.375000000 0.125000000 -0.625000000
|
|
24 -0.625000000 0.375000000 -0.125000000
|
|
25 -0.375000000 -0.125000000 -0.625000000
|
|
26 0.375000000 0.125000000 -0.625000000
|
|
27 0.375000000 -0.125000000 0.625000000
|
|
28 -0.375000000 0.125000000 0.625000000
|
|
29 0.375000000 -0.125000000 -0.625000000
|
|
30 0.125000000 0.375000000 0.625000000
|
|
31 -0.125000000 0.375000000 -0.625000000
|
|
32 0.125000000 -0.375000000 -0.625000000
|
|
33 0.125000000 0.375000000 -0.625000000
|
|
34 0.625000000 0.125000000 0.375000000
|
|
35 -0.625000000 -0.125000000 0.375000000
|
|
36 0.625000000 -0.125000000 -0.375000000
|
|
37 0.375000000 -0.625000000 -0.125000000
|
|
38 -0.125000000 -0.375000000 -0.625000000
|
|
39 -0.375000000 -0.625000000 0.125000000
|
|
40 -0.375000000 0.625000000 -0.125000000
|
|
41 -0.125000000 -0.625000000 -0.375000000
|
|
42 0.125000000 -0.625000000 0.375000000
|
|
43 -0.125000000 0.625000000 0.375000000
|
|
44 0.125000000 0.625000000 -0.375000000
|
|
45 -0.625000000 -0.375000000 -0.125000000
|
|
46 -0.625000000 0.375000000 0.125000000
|
|
47 0.625000000 0.375000000 -0.125000000
|
|
48 0.625000000 -0.375000000 0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.375000000 0.125000000 0.625000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.030037 [THz] = 167.783975 [cm-1]
|
|
freq ( 2) = 6.336912 [THz] = 211.376636 [cm-1]
|
|
freq ( 3) = 8.877410 [THz] = 296.118540 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_1 (1) point group:
|
|
|
|
freq ( 1 - 1) = 167.8 [cm-1] --> A
|
|
freq ( 2 - 2) = 211.4 [cm-1] --> A
|
|
freq ( 3 - 3) = 296.1 [cm-1] --> A
|
|
|
|
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 301 301 121 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= 576 (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 = 17.8
|
|
|
|
total cpu time spent up to now is 219.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 576
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 9m28.47s CPU 13m40.44s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 823.6 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.448E-05
|
|
|
|
iter # 2 total cpu time : 827.5 secs av.it.: 2.6
|
|
thresh= 3.806E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-05
|
|
|
|
iter # 3 total cpu time : 831.5 secs av.it.: 2.4
|
|
thresh= 3.430E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.245E-08
|
|
|
|
iter # 4 total cpu time : 835.4 secs av.it.: 2.9
|
|
thresh= 2.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.063E-09
|
|
|
|
iter # 5 total cpu time : 838.2 secs av.it.: 2.8
|
|
thresh= 6.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-11
|
|
|
|
iter # 6 total cpu time : 842.3 secs av.it.: 3.1
|
|
thresh= 3.987E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-12
|
|
|
|
iter # 7 total cpu time : 846.0 secs av.it.: 2.8
|
|
thresh= 1.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.675E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 849.3 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.269E-06
|
|
|
|
iter # 2 total cpu time : 853.1 secs av.it.: 2.6
|
|
thresh= 2.876E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.946E-06
|
|
|
|
iter # 3 total cpu time : 855.9 secs av.it.: 2.4
|
|
thresh= 2.438E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.375E-08
|
|
|
|
iter # 4 total cpu time : 859.9 secs av.it.: 2.8
|
|
thresh= 2.716E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.059E-09
|
|
|
|
iter # 5 total cpu time : 862.8 secs av.it.: 2.8
|
|
thresh= 7.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-11
|
|
|
|
iter # 6 total cpu time : 866.6 secs av.it.: 3.1
|
|
thresh= 4.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-12
|
|
|
|
iter # 7 total cpu time : 870.1 secs av.it.: 2.8
|
|
thresh= 1.004E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.609E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 873.4 secs av.it.: 1.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-06
|
|
|
|
iter # 2 total cpu time : 877.5 secs av.it.: 2.6
|
|
thresh= 1.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-07
|
|
|
|
iter # 3 total cpu time : 880.5 secs av.it.: 2.6
|
|
thresh= 3.317E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.338E-11
|
|
|
|
iter # 4 total cpu time : 884.7 secs av.it.: 2.9
|
|
thresh= 8.566E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.050E-12
|
|
|
|
iter # 5 total cpu time : 888.7 secs av.it.: 2.6
|
|
thresh= 1.746E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.573E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 -0.125000000 -0.875000000 0.125000000
|
|
2 -0.125000000 0.125000000 -0.875000000
|
|
3 0.875000000 0.125000000 0.125000000
|
|
4 -0.875000000 0.125000000 0.125000000
|
|
5 0.875000000 -0.125000000 0.125000000
|
|
6 0.125000000 0.875000000 -0.125000000
|
|
7 -0.125000000 0.875000000 0.125000000
|
|
8 0.125000000 -0.875000000 0.125000000
|
|
9 -0.125000000 -0.875000000 -0.125000000
|
|
10 0.125000000 0.125000000 -0.875000000
|
|
11 0.125000000 -0.125000000 0.875000000
|
|
12 -0.125000000 0.125000000 0.875000000
|
|
13 -0.125000000 -0.125000000 -0.875000000
|
|
14 -0.875000000 0.125000000 -0.125000000
|
|
15 0.125000000 0.875000000 0.125000000
|
|
16 -0.875000000 -0.125000000 0.125000000
|
|
17 0.875000000 -0.125000000 -0.125000000
|
|
18 0.125000000 -0.125000000 -0.875000000
|
|
19 0.125000000 0.125000000 0.875000000
|
|
20 0.125000000 -0.875000000 -0.125000000
|
|
21 -0.125000000 -0.125000000 0.875000000
|
|
22 -0.125000000 0.875000000 -0.125000000
|
|
23 -0.875000000 -0.125000000 -0.125000000
|
|
24 0.875000000 0.125000000 -0.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.125000000 -0.875000000 0.125000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.791055 [THz] = 193.168794 [cm-1]
|
|
freq ( 2) = 6.399379 [THz] = 213.460320 [cm-1]
|
|
freq ( 3) = 9.457051 [THz] = 315.453256 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 193.2 [cm-1] --> A''
|
|
freq ( 2 - 2) = 213.5 [cm-1] --> A'
|
|
freq ( 3 - 3) = 315.5 [cm-1] --> A'
|
|
|
|
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 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= 240 (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 = 18.0
|
|
|
|
total cpu time spent up to now is 232.9 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
the Fermi energy is 7.8971 ev
|
|
|
|
Writing output data file aluminum.save
|
|
|
|
[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+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= 240
|
|
|
|
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
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 10m25.56s CPU 15m 3.58s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 905.0 secs av.it.: 1.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-04
|
|
|
|
iter # 2 total cpu time : 906.8 secs av.it.: 2.5
|
|
thresh= 1.659E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.530E-03
|
|
|
|
iter # 3 total cpu time : 908.2 secs av.it.: 2.0
|
|
thresh= 3.912E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.712E-07
|
|
|
|
iter # 4 total cpu time : 909.8 secs av.it.: 2.9
|
|
thresh= 5.208E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-08
|
|
|
|
iter # 5 total cpu time : 911.7 secs av.it.: 2.7
|
|
thresh= 1.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.446E-10
|
|
|
|
iter # 6 total cpu time : 913.1 secs av.it.: 2.9
|
|
thresh= 1.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-12
|
|
|
|
iter # 7 total cpu time : 914.8 secs av.it.: 2.8
|
|
thresh= 1.171E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 2 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 917.5 secs av.it.: 1.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-07
|
|
|
|
iter # 2 total cpu time : 920.3 secs av.it.: 2.7
|
|
thresh= 5.824E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.597E-08
|
|
|
|
iter # 3 total cpu time : 923.5 secs av.it.: 2.8
|
|
thresh= 1.612E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.160E-11
|
|
|
|
iter # 4 total cpu time : 927.1 secs av.it.: 3.0
|
|
thresh= 9.033E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
List of q in the star:
|
|
1 -0.375000000 0.375000000 0.375000000
|
|
2 0.375000000 0.375000000 0.375000000
|
|
3 -0.375000000 -0.375000000 0.375000000
|
|
4 0.375000000 -0.375000000 -0.375000000
|
|
5 -0.375000000 0.375000000 -0.375000000
|
|
6 0.375000000 0.375000000 -0.375000000
|
|
7 0.375000000 -0.375000000 0.375000000
|
|
8 -0.375000000 -0.375000000 -0.375000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.375000000 0.375000000 0.375000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.239067 [THz] = 141.400056 [cm-1]
|
|
freq ( 2) = 4.239067 [THz] = 141.400056 [cm-1]
|
|
freq ( 3) = 8.970925 [THz] = 299.237853 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 141.4 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 299.2 [cm-1] --> A_1 L_1
|
|
|
|
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
|
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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
|
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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
|
|
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)
|
|
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 576 (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 :
|
|
/mnt/c/Users/kawamuura/program/QE/qe_priv/tempdir/_ph0/aluminum.q_10/aluminum.save/charge-density.dat
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Starting wfc are 4 atomic + 2 random wfc
|
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Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
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ethr = 3.33E-10, avg # of iterations = 17.7
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total cpu time spent up to now is 259.9 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 7.8971 ev
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Writing output data file aluminum.save
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[dfpt_tetra] Dos(E_F)[/Ry] : 0.4137254E+01
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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)
|
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celldm(1)= 7.62822 celldm(2)= 0.00000 celldm(3)= 0.00000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
|
|
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)
|
|
b(1) = ( -1.0000 -1.0000 1.0000 )
|
|
b(2) = ( 1.0000 1.0000 1.0000 )
|
|
b(3) = ( -1.0000 1.0000 -1.0000 )
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|
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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 )
|
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|
|
Computing dynamical matrix for
|
|
q = ( 0.3750000 -0.3750000 1.1250000 )
|
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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)
|
|
number of k points= 576
|
|
|
|
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
|
|
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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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|
|
Alpha used in Ewald sum = 1.7000
|
|
PHONON : 11m 5.66s CPU 15m58.52s WALL
|
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|
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|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 961.1 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.974E-06
|
|
|
|
iter # 2 total cpu time : 965.2 secs av.it.: 2.7
|
|
thresh= 2.444E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.212E-06
|
|
|
|
iter # 3 total cpu time : 969.1 secs av.it.: 2.6
|
|
thresh= 1.487E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.419E-08
|
|
|
|
iter # 4 total cpu time : 973.3 secs av.it.: 2.8
|
|
thresh= 2.724E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.484E-08
|
|
|
|
iter # 5 total cpu time : 976.6 secs av.it.: 2.6
|
|
thresh= 1.576E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.937E-11
|
|
|
|
iter # 6 total cpu time : 980.8 secs av.it.: 3.1
|
|
thresh= 8.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.138E-12
|
|
|
|
iter # 7 total cpu time : 984.3 secs av.it.: 2.8
|
|
thresh= 1.462E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 987.9 secs av.it.: 1.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.921E-05
|
|
|
|
iter # 2 total cpu time : 992.1 secs av.it.: 2.6
|
|
thresh= 4.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-05
|
|
|
|
iter # 3 total cpu time : 995.2 secs av.it.: 2.4
|
|
thresh= 3.928E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.778E-08
|
|
|
|
iter # 4 total cpu time : 999.5 secs av.it.: 2.9
|
|
thresh= 2.603E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.347E-08
|
|
|
|
iter # 5 total cpu time : 1002.4 secs av.it.: 2.7
|
|
thresh= 1.161E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.771E-11
|
|
|
|
iter # 6 total cpu time : 1007.0 secs av.it.: 3.1
|
|
thresh= 6.141E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-12
|
|
|
|
iter # 7 total cpu time : 1010.0 secs av.it.: 2.8
|
|
thresh= 1.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.331E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 1012.4 secs av.it.: 1.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-06
|
|
|
|
iter # 2 total cpu time : 1016.5 secs av.it.: 2.5
|
|
thresh= 1.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.041E-07
|
|
|
|
iter # 3 total cpu time : 1019.4 secs av.it.: 2.6
|
|
thresh= 3.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-10
|
|
|
|
iter # 4 total cpu time : 1023.4 secs av.it.: 2.9
|
|
thresh= 1.294E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.961E-12
|
|
|
|
iter # 5 total cpu time : 1027.5 secs av.it.: 2.8
|
|
thresh= 1.990E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.976E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 24
|
|
List of q in the star:
|
|
1 0.375000000 -0.375000000 1.125000000
|
|
2 -1.125000000 -0.375000000 -0.375000000
|
|
3 0.375000000 1.125000000 -0.375000000
|
|
4 -0.375000000 -0.375000000 1.125000000
|
|
5 0.375000000 0.375000000 1.125000000
|
|
6 1.125000000 0.375000000 0.375000000
|
|
7 -1.125000000 0.375000000 -0.375000000
|
|
8 1.125000000 -0.375000000 -0.375000000
|
|
9 -1.125000000 -0.375000000 0.375000000
|
|
10 -0.375000000 1.125000000 -0.375000000
|
|
11 -0.375000000 -1.125000000 0.375000000
|
|
12 0.375000000 1.125000000 0.375000000
|
|
13 0.375000000 -1.125000000 -0.375000000
|
|
14 -0.375000000 1.125000000 0.375000000
|
|
15 -0.375000000 0.375000000 1.125000000
|
|
16 -0.375000000 -1.125000000 -0.375000000
|
|
17 0.375000000 -1.125000000 0.375000000
|
|
18 1.125000000 0.375000000 -0.375000000
|
|
19 1.125000000 -0.375000000 0.375000000
|
|
20 -0.375000000 -0.375000000 -1.125000000
|
|
21 -1.125000000 0.375000000 0.375000000
|
|
22 -0.375000000 0.375000000 -1.125000000
|
|
23 0.375000000 -0.375000000 -1.125000000
|
|
24 0.375000000 0.375000000 -1.125000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.375000000 -0.375000000 1.125000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 5.360450 [THz] = 178.805361 [cm-1]
|
|
freq ( 2) = 7.620592 [THz] = 254.195596 [cm-1]
|
|
freq ( 3) = 9.083866 [THz] = 303.005152 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 178.8 [cm-1] --> A''
|
|
freq ( 2 - 2) = 254.2 [cm-1] --> A'
|
|
freq ( 3 - 3) = 303.0 [cm-1] --> A'
|
|
|
|
init_run : 6.25s CPU 9.36s WALL ( 10 calls)
|
|
electrons : 174.17s CPU 239.32s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.35s WALL ( 10 calls)
|
|
potinit : 0.23s CPU 0.67s WALL ( 10 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 171.59s CPU 236.69s WALL ( 10 calls)
|
|
v_of_rho : 0.23s CPU 0.22s WALL ( 11 calls)
|
|
newd : 0.05s CPU 0.06s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 5.77s CPU 7.39s WALL ( 21434 calls)
|
|
cegterg : 156.09s CPU 193.20s WALL ( 1915 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 383.17s CPU 499.63s WALL ( 130243 calls)
|
|
s_psi : 13.72s CPU 18.32s WALL ( 243953 calls)
|
|
g_psi : 0.81s CPU 1.20s WALL ( 28124 calls)
|
|
cdiaghg : 7.00s CPU 9.17s WALL ( 29620 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 381.50s CPU 496.86s WALL ( 130243 calls)
|
|
h_psi:calbec : 8.91s CPU 12.37s WALL ( 130243 calls)
|
|
vloc_psi : 364.58s CPU 473.22s WALL ( 130243 calls)
|
|
add_vuspsi : 7.28s CPU 9.54s WALL ( 130243 calls)
|
|
|
|
General routines
|
|
calbec : 20.53s CPU 27.05s WALL ( 280647 calls)
|
|
fft : 1.42s CPU 1.87s WALL ( 3354 calls)
|
|
ffts : 1.25s CPU 1.59s WALL ( 2358 calls)
|
|
fftw : 491.53s CPU 637.08s WALL ( 1134150 calls)
|
|
davcio : 0.73s CPU 9.82s WALL ( 82316 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 26.48s CPU 37.93s WALL ( 1139862 calls)
|
|
|
|
PHONON : 11m54.61s CPU 17m 7.81s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 1.27s CPU 1.88s WALL ( 10 calls)
|
|
phq_init : 22.81s CPU 29.36s WALL ( 10 calls)
|
|
|
|
phq_init : 22.81s CPU 29.36s WALL ( 10 calls)
|
|
set_drhoc : 6.08s CPU 7.46s WALL ( 30 calls)
|
|
init_vloc : 0.03s CPU 0.05s WALL ( 11 calls)
|
|
init_us_1 : 5.16s CPU 7.01s WALL ( 11 calls)
|
|
newd : 0.05s CPU 0.06s WALL ( 11 calls)
|
|
dvanqq : 0.38s CPU 0.45s WALL ( 10 calls)
|
|
drho : 12.80s CPU 16.55s WALL ( 10 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 5.31s CPU 7.38s WALL ( 10 calls)
|
|
phqscf : 497.19s CPU 732.50s WALL ( 10 calls)
|
|
dynmatrix : 0.09s CPU 0.29s WALL ( 10 calls)
|
|
|
|
phqscf : 497.19s CPU 732.50s WALL ( 10 calls)
|
|
solve_linter : 494.94s CPU 727.58s WALL ( 28 calls)
|
|
drhodv : 2.08s CPU 3.11s WALL ( 28 calls)
|
|
|
|
dynmat0 : 5.31s CPU 7.38s WALL ( 10 calls)
|
|
dynmat_us : 1.08s CPU 1.62s WALL ( 10 calls)
|
|
d2ionq : 0.00s CPU 0.02s WALL ( 10 calls)
|
|
dynmatcc : 4.19s CPU 5.35s WALL ( 10 calls)
|
|
|
|
dynmat_us : 1.08s CPU 1.62s WALL ( 10 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
phqscf : 497.19s CPU 732.50s WALL ( 10 calls)
|
|
solve_linter : 494.94s CPU 727.58s WALL ( 28 calls)
|
|
|
|
solve_linter : 494.94s CPU 727.58s WALL ( 28 calls)
|
|
dvqpsi_us : 16.84s CPU 22.13s WALL ( 2244 calls)
|
|
ortho : 6.67s CPU 8.61s WALL ( 15002 calls)
|
|
cgsolve : 284.56s CPU 384.02s WALL ( 15002 calls)
|
|
incdrhoscf : 91.11s CPU 120.56s WALL ( 15002 calls)
|
|
addusddens : 2.12s CPU 2.74s WALL ( 213 calls)
|
|
vpsifft : 76.78s CPU 100.12s WALL ( 12758 calls)
|
|
dv_of_drho : 1.66s CPU 1.95s WALL ( 193 calls)
|
|
mix_pot : 0.25s CPU 3.68s WALL ( 185 calls)
|
|
psymdvscf : 0.66s CPU 0.81s WALL ( 142 calls)
|
|
newdq : 1.72s CPU 2.02s WALL ( 185 calls)
|
|
adddvscf : 1.56s CPU 2.58s WALL ( 12758 calls)
|
|
drhodvus : 0.03s CPU 0.06s WALL ( 28 calls)
|
|
|
|
dvqpsi_us : 16.84s CPU 22.13s WALL ( 2244 calls)
|
|
dvqpsi_us_on : 1.59s CPU 2.13s WALL ( 2244 calls)
|
|
|
|
cgsolve : 284.56s CPU 384.02s WALL ( 15002 calls)
|
|
ch_psi : 278.45s CPU 376.00s WALL ( 98708 calls)
|
|
|
|
ch_psi : 278.45s CPU 376.00s WALL ( 98708 calls)
|
|
h_psi : 383.17s CPU 499.63s WALL ( 130243 calls)
|
|
last : 19.42s CPU 27.18s WALL ( 98708 calls)
|
|
|
|
h_psi : 383.17s CPU 499.63s WALL ( 130243 calls)
|
|
add_vuspsi : 7.28s CPU 9.54s WALL ( 130243 calls)
|
|
|
|
incdrhoscf : 91.11s CPU 120.56s WALL ( 15002 calls)
|
|
addusdbec : 2.45s CPU 3.47s WALL ( 17246 calls)
|
|
|
|
drhodvus : 0.03s CPU 0.06s WALL ( 28 calls)
|
|
|
|
General routines
|
|
calbec : 20.53s CPU 27.05s WALL ( 280647 calls)
|
|
fft : 1.42s CPU 1.87s WALL ( 3354 calls)
|
|
ffts : 1.25s CPU 1.59s WALL ( 2358 calls)
|
|
fftw : 491.53s CPU 637.08s WALL ( 1134150 calls)
|
|
davcio : 0.73s CPU 9.82s WALL ( 82316 calls)
|
|
write_rec : 0.56s CPU 7.10s WALL ( 213 calls)
|
|
|
|
|
|
PHONON : 11m54.61s CPU 17m 7.81s WALL
|
|
|
|
|
|
This run was terminated on: 21: 4:48 16Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|