mirror of https://gitlab.com/QEF/q-e.git
1464 lines
52 KiB
Plaintext
1464 lines
52 KiB
Plaintext
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Program PHONON v.6.3rc starts on 18Jun2018 at 10:54:23
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Reading data from directory:
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./sic.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.UPF: wavefunction(s) 3d renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 187 187 61 1687 1687 339
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Dynamical matrices for ( 3, 3, 3) uniform grid of q-points
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( 4 q-points):
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N xq(1) xq(2) xq(3)
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1 0.000000000 0.000000000 0.000000000
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2 -0.333333333 0.333333333 -0.333333333
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3 0.000000000 0.666666667 0.000000000
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4 0.666666667 -0.000000000 0.666666667
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Calculation of q = 0.0000000 0.0000000 0.0000000
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 8.23700 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 137.4891 ( 1687 G-vectors) FFT grid: ( 18, 18, 18)
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number of k points= 16
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PseudoPot. # 1 for Si read from file:
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./Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, T_d (-43m) point group:
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Electric field:
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Dielectric constant
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Born effective charges in two ways
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Atomic displacements:
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There are 2 irreducible representations
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Representation 1 3 modes -T_2 G_15 P_4 To be done
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Representation 2 3 modes -T_2 G_15 P_4 To be done
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Alpha used in Ewald sum = 0.8000
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PHONON : 0.18s CPU 0.13s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 1.5 secs av.it.: 5.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-07
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iter # 2 total cpu time : 1.8 secs av.it.: 9.0
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thresh= 6.017E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.805E-09
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iter # 3 total cpu time : 2.2 secs av.it.: 9.2
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thresh= 6.168E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.924E-10
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iter # 4 total cpu time : 2.5 secs av.it.: 9.4
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thresh= 1.387E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-12
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iter # 5 total cpu time : 2.8 secs av.it.: 8.7
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thresh= 1.158E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-14
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 8.351550870 -0.000000000 0.000000000 )
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( -0.000000000 8.351550870 0.000000000 )
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( -0.000000000 0.000000000 8.351550870 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( 2.48378 -0.00000 0.00000 )
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Ey ( 0.00000 2.48378 -0.00000 )
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Ez ( -0.00000 -0.00000 2.48378 )
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atom 2 C
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Ex ( -2.69922 -0.00000 -0.00000 )
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Ey ( -0.00000 -2.69922 -0.00000 )
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Ez ( -0.00000 -0.00000 -2.69922 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 3.2 secs av.it.: 5.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.719E-06
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iter # 2 total cpu time : 3.5 secs av.it.: 9.5
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thresh= 1.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.041E-08
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iter # 3 total cpu time : 3.9 secs av.it.: 9.4
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thresh= 1.429E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-11
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iter # 4 total cpu time : 4.2 secs av.it.: 9.1
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thresh= 7.584E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.805E-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 # 4 5 6
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Self-consistent Calculation
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iter # 1 total cpu time : 4.5 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.642E-08
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iter # 2 total cpu time : 4.8 secs av.it.: 9.2
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thresh= 2.940E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.958E-10
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iter # 3 total cpu time : 5.2 secs av.it.: 8.9
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thresh= 2.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.614E-11
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iter # 4 total cpu time : 5.5 secs av.it.: 8.8
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thresh= 8.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.336E-12
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iter # 5 total cpu time : 5.8 secs av.it.: 8.9
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thresh= 1.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.280E-15
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End of self-consistent calculation
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Convergence has been achieved
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Number of q in the star = 1
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List of q in the star:
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1 0.000000000 0.000000000 0.000000000
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Dielectric constant in cartesian axis
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( 8.351550870 -0.000000000 0.000000000 )
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( -0.000000000 8.351550870 0.000000000 )
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( -0.000000000 0.000000000 8.351550870 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( 2.48378 -0.00000 0.00000 )
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Ey ( 0.00000 2.48378 -0.00000 )
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Ez ( -0.00000 -0.00000 2.48378 )
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atom 2 C
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Ex ( -2.69922 -0.00000 -0.00000 )
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Ey ( -0.00000 -2.69922 -0.00000 )
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Ez ( -0.00000 -0.00000 -2.69922 )
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Effective charges (d P / du) in cartesian axis
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atom 1 Si
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Px ( 2.48390 -0.00000 0.00000 )
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Py ( -0.00000 2.48390 0.00000 )
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Pz ( 0.00000 0.00000 2.48390 )
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atom 2 C
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Px ( -2.70003 -0.00000 0.00000 )
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Py ( -0.00000 -2.70003 0.00000 )
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Pz ( 0.00000 0.00000 -2.70003 )
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Diagonalizing the dynamical matrix
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q = ( 0.000000000 0.000000000 0.000000000 )
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**************************************************************************
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freq ( 1) = 0.434616 [THz] = 14.497231 [cm-1]
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freq ( 2) = 0.434616 [THz] = 14.497231 [cm-1]
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freq ( 3) = 0.434616 [THz] = 14.497231 [cm-1]
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freq ( 4) = 24.601462 [THz] = 820.616438 [cm-1]
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freq ( 5) = 24.601462 [THz] = 820.616438 [cm-1]
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freq ( 6) = 24.601462 [THz] = 820.616438 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1 - 3) = 14.5 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4 - 6) = 820.6 [cm-1] --> T_2 G_15 P_4 I+R
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 187 187 85 1687 1687 459
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Title:
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 8.237000 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 Si read from file:
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./Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 112
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 1.00 MB
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The potential is recalculated from file :
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./_ph0/sic.q_2/sic.save/charge-density.dat
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Starting wfcs are 13 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-10, avg # of iterations = 10.2
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total cpu time spent up to now is 1.1 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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highest occupied level (ev): 9.8892
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Writing output data file sic.save/
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 20.0000 Ry
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charge density cut-off = 80.0000 Ry
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convergence threshold = 1.0E-12
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation = PZ ( 1 1 0 0 0 0)
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celldm(1)= 8.23700 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.3333333 0.3333333 -0.3333333 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 137.4891 ( 1687 G-vectors) FFT grid: ( 18, 18, 18)
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number of k points= 112
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PseudoPot. # 1 for Si read from file:
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./Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 0.8000
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PHONON : 12.34s CPU 7.04s 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 : 7.5 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.922E-04
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iter # 2 total cpu time : 7.9 secs av.it.: 7.4
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thresh= 3.150E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.658E-03
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iter # 3 total cpu time : 8.3 secs av.it.: 6.5
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thresh= 6.048E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.261E-07
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iter # 4 total cpu time : 8.6 secs av.it.: 7.8
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thresh= 8.521E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.720E-08
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iter # 5 total cpu time : 9.0 secs av.it.: 7.6
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thresh= 2.392E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.748E-10
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iter # 6 total cpu time : 9.4 secs av.it.: 7.9
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thresh= 1.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.697E-10
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iter # 7 total cpu time : 9.7 secs av.it.: 6.7
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thresh= 1.923E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.727E-11
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iter # 8 total cpu time : 10.1 secs av.it.: 7.0
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thresh= 6.875E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.788E-13
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End of self-consistent calculation
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Convergence has been achieved
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Representation # 2 mode # 2
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Self-consistent Calculation
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iter # 1 total cpu time : 10.4 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.078E-03
|
|
|
|
iter # 2 total cpu time : 10.8 secs av.it.: 7.4
|
|
thresh= 4.559E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.899E-03
|
|
|
|
iter # 3 total cpu time : 11.1 secs av.it.: 6.3
|
|
thresh= 8.888E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.814E-06
|
|
|
|
iter # 4 total cpu time : 11.5 secs av.it.: 7.7
|
|
thresh= 1.953E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.407E-07
|
|
|
|
iter # 5 total cpu time : 11.8 secs av.it.: 7.2
|
|
thresh= 4.907E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.521E-09
|
|
|
|
iter # 6 total cpu time : 12.2 secs av.it.: 7.5
|
|
thresh= 3.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.205E-10
|
|
|
|
iter # 7 total cpu time : 12.5 secs av.it.: 6.6
|
|
thresh= 2.864E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-11
|
|
|
|
iter # 8 total cpu time : 12.9 secs av.it.: 7.4
|
|
thresh= 3.419E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.053E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.5 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.842E-06
|
|
|
|
iter # 2 total cpu time : 14.3 secs av.it.: 9.1
|
|
thresh= 2.201E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.075E-07
|
|
|
|
iter # 3 total cpu time : 15.1 secs av.it.: 8.9
|
|
thresh= 3.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.460E-10
|
|
|
|
iter # 4 total cpu time : 15.9 secs av.it.: 8.4
|
|
thresh= 1.208E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.903E-12
|
|
|
|
iter # 5 total cpu time : 16.7 secs av.it.: 8.3
|
|
thresh= 1.976E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.2 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.826E-07
|
|
|
|
iter # 2 total cpu time : 18.1 secs av.it.: 8.8
|
|
thresh= 6.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.097E-09
|
|
|
|
iter # 3 total cpu time : 18.9 secs av.it.: 8.7
|
|
thresh= 8.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-10
|
|
|
|
iter # 4 total cpu time : 19.6 secs av.it.: 8.2
|
|
thresh= 1.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.440E-12
|
|
|
|
iter # 5 total cpu time : 20.4 secs av.it.: 7.9
|
|
thresh= 2.905E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.933E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 -0.333333333 0.333333333 -0.333333333
|
|
2 0.333333333 0.333333333 0.333333333
|
|
3 0.333333333 -0.333333333 -0.333333333
|
|
4 -0.333333333 -0.333333333 0.333333333
|
|
In addition there is the -q list:
|
|
1 0.333333333 -0.333333333 0.333333333
|
|
2 -0.333333333 -0.333333333 -0.333333333
|
|
3 -0.333333333 0.333333333 0.333333333
|
|
4 0.333333333 0.333333333 -0.333333333
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.333333333 0.333333333 -0.333333333 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 6.380476 [THz] = 212.829771 [cm-1]
|
|
freq ( 2) = 6.380476 [THz] = 212.829771 [cm-1]
|
|
freq ( 3) = 14.950567 [THz] = 498.697245 [cm-1]
|
|
freq ( 4) = 23.667146 [THz] = 789.451025 [cm-1]
|
|
freq ( 5) = 23.667146 [THz] = 789.451025 [cm-1]
|
|
freq ( 6) = 25.484269 [THz] = 850.063705 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 212.8 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 498.7 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 5) = 789.5 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 850.1 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.0000000 0.6666667 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 187 187 85 1687 1687 531
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 8.237000 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 Si read from file:
|
|
./Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
./C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 150
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
|
|
|
|
Estimated max dynamical RAM per process > 1.00 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/sic.q_3/sic.save/charge-density.dat
|
|
|
|
Starting wfcs are 13 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): 9.8892
|
|
|
|
Writing output data file sic.save/
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 8.23700 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.4891 ( 1687 G-vectors) FFT grid: ( 18, 18, 18)
|
|
number of k points= 150
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
./C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 4 1 modes -B_1 D_3 S_3 To be done
|
|
|
|
Representation 5 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
Representation 6 1 modes -B_2 D_4 S_4 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 38.44s CPU 21.92s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.4 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-03
|
|
|
|
iter # 2 total cpu time : 22.9 secs av.it.: 7.6
|
|
thresh= 3.419E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-03
|
|
|
|
iter # 3 total cpu time : 23.4 secs av.it.: 6.6
|
|
thresh= 5.886E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.311E-06
|
|
|
|
iter # 4 total cpu time : 23.9 secs av.it.: 7.8
|
|
thresh= 1.820E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.079E-07
|
|
|
|
iter # 5 total cpu time : 24.4 secs av.it.: 7.3
|
|
thresh= 4.560E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.232E-11
|
|
|
|
iter # 6 total cpu time : 24.9 secs av.it.: 7.7
|
|
thresh= 8.504E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.112E-12
|
|
|
|
iter # 7 total cpu time : 25.4 secs av.it.: 7.5
|
|
thresh= 2.261E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.769E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.8 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.246E-04
|
|
|
|
iter # 2 total cpu time : 26.3 secs av.it.: 7.6
|
|
thresh= 2.290E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-03
|
|
|
|
iter # 3 total cpu time : 26.7 secs av.it.: 6.6
|
|
thresh= 4.000E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.287E-07
|
|
|
|
iter # 4 total cpu time : 27.2 secs av.it.: 7.5
|
|
thresh= 6.548E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-08
|
|
|
|
iter # 5 total cpu time : 27.7 secs av.it.: 7.6
|
|
thresh= 1.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-10
|
|
|
|
iter # 6 total cpu time : 28.2 secs av.it.: 7.7
|
|
thresh= 1.432E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.064E-12
|
|
|
|
iter # 7 total cpu time : 28.7 secs av.it.: 7.6
|
|
thresh= 2.840E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.494E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 29.1 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-06
|
|
|
|
iter # 2 total cpu time : 29.6 secs av.it.: 7.9
|
|
thresh= 2.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.946E-07
|
|
|
|
iter # 3 total cpu time : 30.1 secs av.it.: 7.8
|
|
thresh= 5.428E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-09
|
|
|
|
iter # 4 total cpu time : 30.5 secs av.it.: 7.5
|
|
thresh= 3.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-11
|
|
|
|
iter # 5 total cpu time : 31.0 secs av.it.: 7.5
|
|
thresh= 3.489E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 31.4 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-05
|
|
|
|
iter # 2 total cpu time : 32.0 secs av.it.: 8.0
|
|
thresh= 5.793E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.221E-06
|
|
|
|
iter # 3 total cpu time : 32.5 secs av.it.: 7.8
|
|
thresh= 1.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.235E-10
|
|
|
|
iter # 4 total cpu time : 33.0 secs av.it.: 7.9
|
|
thresh= 2.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.848E-11
|
|
|
|
iter # 5 total cpu time : 33.4 secs av.it.: 7.4
|
|
thresh= 5.337E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.854E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 33.8 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.356E-05
|
|
|
|
iter # 2 total cpu time : 34.4 secs av.it.: 8.1
|
|
thresh= 5.793E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.221E-06
|
|
|
|
iter # 3 total cpu time : 34.9 secs av.it.: 7.7
|
|
thresh= 1.490E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.232E-10
|
|
|
|
iter # 4 total cpu time : 35.3 secs av.it.: 7.9
|
|
thresh= 2.869E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.848E-11
|
|
|
|
iter # 5 total cpu time : 35.8 secs av.it.: 7.4
|
|
thresh= 5.337E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.853E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 36.2 secs av.it.: 5.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.899E-06
|
|
|
|
iter # 2 total cpu time : 36.7 secs av.it.: 8.0
|
|
thresh= 2.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-07
|
|
|
|
iter # 3 total cpu time : 37.2 secs av.it.: 7.8
|
|
thresh= 5.428E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-09
|
|
|
|
iter # 4 total cpu time : 37.7 secs av.it.: 7.4
|
|
thresh= 3.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.216E-11
|
|
|
|
iter # 5 total cpu time : 38.1 secs av.it.: 7.5
|
|
thresh= 3.487E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 6
|
|
List of q in the star:
|
|
1 0.000000000 0.666666667 0.000000000
|
|
2 0.000000000 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 0.000000000
|
|
4 0.666666667 0.000000000 0.000000000
|
|
5 0.000000000 -0.666666667 0.000000000
|
|
6 0.000000000 0.000000000 0.666666667
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.666666667 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 9.015394 [THz] = 300.721184 [cm-1]
|
|
freq ( 2) = 9.015394 [THz] = 300.721184 [cm-1]
|
|
freq ( 3) = 15.019275 [THz] = 500.989097 [cm-1]
|
|
freq ( 4) = 23.163537 [THz] = 772.652426 [cm-1]
|
|
freq ( 5) = 23.163537 [THz] = 772.652426 [cm-1]
|
|
freq ( 6) = 25.566562 [THz] = 852.808696 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 300.7 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 300.7 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 501.0 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 772.7 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 5 - 5) = 772.7 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 6 - 6) = 852.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
Calculation of q = 0.6666667 -0.0000000 0.6666667
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 187 187 85 1687 1687 537
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
celldm(1)= 8.237000 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 Si read from file:
|
|
./Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
./C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
24 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 252
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
|
|
|
|
Estimated max dynamical RAM per process > 1.00 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/sic.q_4/sic.save/charge-density.dat
|
|
|
|
Starting wfcs are 13 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 10.1
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): 9.8892
|
|
|
|
Writing output data file sic.save/
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 8.2370 a.u.
|
|
unit-cell volume = 139.7163 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-12
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PZ ( 1 1 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 8.23700 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 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
|
|
2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
2 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 137.4891 ( 1687 G-vectors) FFT grid: ( 18, 18, 18)
|
|
number of k points= 252
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 431 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
./C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A' To be done
|
|
|
|
Representation 2 1 modes -A' To be done
|
|
|
|
Representation 3 1 modes -A' To be done
|
|
|
|
Representation 4 1 modes -A' To be done
|
|
|
|
Representation 5 1 modes -A'' To be done
|
|
|
|
Representation 6 1 modes -A'' To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 1m10.33s CPU 0m40.68s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 41.4 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.031E-05
|
|
|
|
iter # 2 total cpu time : 42.3 secs av.it.: 8.3
|
|
thresh= 8.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.825E-05
|
|
|
|
iter # 3 total cpu time : 43.1 secs av.it.: 7.7
|
|
thresh= 8.262E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.655E-07
|
|
|
|
iter # 4 total cpu time : 44.0 secs av.it.: 7.7
|
|
thresh= 9.303E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.818E-09
|
|
|
|
iter # 5 total cpu time : 44.8 secs av.it.: 7.9
|
|
thresh= 9.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.726E-10
|
|
|
|
iter # 6 total cpu time : 45.6 secs av.it.: 7.8
|
|
thresh= 3.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.948E-11
|
|
|
|
iter # 7 total cpu time : 46.4 secs av.it.: 7.8
|
|
thresh= 6.284E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.681E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 47.2 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-04
|
|
|
|
iter # 2 total cpu time : 48.0 secs av.it.: 8.2
|
|
thresh= 1.237E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.155E-05
|
|
|
|
iter # 3 total cpu time : 48.8 secs av.it.: 7.7
|
|
thresh= 8.458E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.413E-06
|
|
|
|
iter # 4 total cpu time : 49.6 secs av.it.: 7.7
|
|
thresh= 1.189E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-08
|
|
|
|
iter # 5 total cpu time : 50.4 secs av.it.: 7.7
|
|
thresh= 1.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.754E-10
|
|
|
|
iter # 6 total cpu time : 51.3 secs av.it.: 7.9
|
|
thresh= 2.599E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.554E-11
|
|
|
|
iter # 7 total cpu time : 52.1 secs av.it.: 7.9
|
|
thresh= 6.748E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-12
|
|
|
|
iter # 8 total cpu time : 52.9 secs av.it.: 7.9
|
|
thresh= 1.226E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.140E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 53.7 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.383E-04
|
|
|
|
iter # 2 total cpu time : 54.5 secs av.it.: 8.1
|
|
thresh= 1.544E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-04
|
|
|
|
iter # 3 total cpu time : 55.3 secs av.it.: 7.5
|
|
thresh= 1.373E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.973E-07
|
|
|
|
iter # 4 total cpu time : 56.1 secs av.it.: 7.8
|
|
thresh= 9.986E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.693E-08
|
|
|
|
iter # 5 total cpu time : 57.0 secs av.it.: 7.6
|
|
thresh= 1.922E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.896E-10
|
|
|
|
iter # 6 total cpu time : 57.8 secs av.it.: 7.9
|
|
thresh= 1.974E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.701E-11
|
|
|
|
iter # 7 total cpu time : 58.6 secs av.it.: 7.8
|
|
thresh= 4.125E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.008E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 59.3 secs av.it.: 5.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.985E-05
|
|
|
|
iter # 2 total cpu time : 60.2 secs av.it.: 8.3
|
|
thresh= 8.358E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.860E-05
|
|
|
|
iter # 3 total cpu time : 61.0 secs av.it.: 7.7
|
|
thresh= 8.282E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.499E-07
|
|
|
|
iter # 4 total cpu time : 61.8 secs av.it.: 7.7
|
|
thresh= 9.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.458E-09
|
|
|
|
iter # 5 total cpu time : 62.6 secs av.it.: 7.9
|
|
thresh= 9.725E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.437E-10
|
|
|
|
iter # 6 total cpu time : 63.4 secs av.it.: 7.8
|
|
thresh= 3.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.069E-11
|
|
|
|
iter # 7 total cpu time : 64.2 secs av.it.: 7.8
|
|
thresh= 6.379E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.349E-13
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 65.0 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-05
|
|
|
|
iter # 2 total cpu time : 65.8 secs av.it.: 8.1
|
|
thresh= 5.388E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-06
|
|
|
|
iter # 3 total cpu time : 66.6 secs av.it.: 7.9
|
|
thresh= 1.247E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.150E-10
|
|
|
|
iter # 4 total cpu time : 67.5 secs av.it.: 7.9
|
|
thresh= 2.855E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.686E-11
|
|
|
|
iter # 5 total cpu time : 68.3 secs av.it.: 7.4
|
|
thresh= 5.183E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.438E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 68.9 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.716E-06
|
|
|
|
iter # 2 total cpu time : 69.8 secs av.it.: 8.0
|
|
thresh= 1.928E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-07
|
|
|
|
iter # 3 total cpu time : 70.6 secs av.it.: 7.9
|
|
thresh= 4.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-09
|
|
|
|
iter # 4 total cpu time : 71.4 secs av.it.: 7.4
|
|
thresh= 3.613E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-11
|
|
|
|
iter # 5 total cpu time : 72.2 secs av.it.: 7.4
|
|
thresh= 3.771E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.999E-14
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 -0.666666667 0.000000000 -0.666666667
|
|
3 0.666666667 -0.666666667 0.000000000
|
|
4 0.000000000 -0.666666667 0.666666667
|
|
5 0.000000000 -0.666666667 -0.666666667
|
|
6 -0.666666667 0.000000000 0.666666667
|
|
7 0.666666667 0.666666667 0.000000000
|
|
8 -0.666666667 -0.666666667 0.000000000
|
|
9 -0.666666667 0.666666667 0.000000000
|
|
10 0.666666667 0.000000000 -0.666666667
|
|
11 0.000000000 0.666666667 0.666666667
|
|
12 0.000000000 0.666666667 -0.666666667
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.666666667 -0.000000000 0.666666667 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 9.295948 [THz] = 310.079442 [cm-1]
|
|
freq ( 2) = 13.214244 [THz] = 440.779728 [cm-1]
|
|
freq ( 3) = 16.102862 [THz] = 537.133652 [cm-1]
|
|
freq ( 4) = 21.501226 [THz] = 717.203704 [cm-1]
|
|
freq ( 5) = 22.794957 [THz] = 760.357910 [cm-1]
|
|
freq ( 6) = 25.060502 [THz] = 835.928382 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 310.1 [cm-1] --> A''
|
|
freq ( 2 - 2) = 440.8 [cm-1] --> A'
|
|
freq ( 3 - 3) = 537.1 [cm-1] --> A'
|
|
freq ( 4 - 4) = 717.2 [cm-1] --> A'
|
|
freq ( 5 - 5) = 760.4 [cm-1] --> A''
|
|
freq ( 6 - 6) = 835.9 [cm-1] --> A'
|
|
|
|
init_run : 0.24s CPU 0.13s WALL ( 3 calls)
|
|
electrons : 8.46s CPU 4.93s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
hinit0 : 0.22s CPU 0.12s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 8.46s CPU 4.93s WALL ( 3 calls)
|
|
v_of_rho : 0.01s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.95s CPU 0.53s WALL ( 11714 calls)
|
|
cegterg : 6.52s CPU 3.78s WALL ( 514 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 89.37s CPU 51.15s WALL ( 95561 calls)
|
|
g_psi : 0.06s CPU 0.03s WALL ( 5218 calls)
|
|
cdiaghg : 0.76s CPU 0.46s WALL ( 5732 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 88.68s CPU 50.79s WALL ( 95561 calls)
|
|
h_psi:calbec : 1.72s CPU 1.06s WALL ( 95561 calls)
|
|
vloc_psi : 84.71s CPU 48.43s WALL ( 95561 calls)
|
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add_vuspsi : 1.34s CPU 0.75s WALL ( 95561 calls)
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General routines
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calbec : 2.64s CPU 1.56s WALL ( 194206 calls)
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fft : 0.06s CPU 0.04s WALL ( 473 calls)
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ffts : 0.31s CPU 0.16s WALL ( 1842 calls)
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fftw : 91.06s CPU 52.16s WALL ( 864334 calls)
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davcio : 0.52s CPU 0.34s WALL ( 51453 calls)
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Parallel routines
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PHONON : 2m 5.28s CPU 1m12.20s WALL
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INITIALIZATION:
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phq_setup : 0.03s CPU 0.01s WALL ( 4 calls)
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phq_init : 0.36s CPU 0.19s WALL ( 4 calls)
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phq_init : 0.36s CPU 0.19s WALL ( 4 calls)
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init_vloc : 0.01s CPU 0.00s WALL ( 4 calls)
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init_us_1 : 0.11s CPU 0.08s WALL ( 4 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.15s CPU 0.08s WALL ( 4 calls)
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phqscf : 111.20s CPU 64.03s WALL ( 4 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 4 calls)
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phqscf : 111.20s CPU 64.03s WALL ( 4 calls)
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|
solve_linter : 110.88s CPU 63.83s WALL ( 18 calls)
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|
drhodv : 0.26s CPU 0.18s WALL ( 18 calls)
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dynmat0 : 0.15s CPU 0.08s WALL ( 4 calls)
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|
dynmat_us : 0.14s CPU 0.07s WALL ( 4 calls)
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d2ionq : 0.01s CPU 0.01s WALL ( 4 calls)
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|
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dynmat_us : 0.14s CPU 0.07s WALL ( 4 calls)
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|
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phqscf : 111.20s CPU 64.03s WALL ( 4 calls)
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|
solve_linter : 110.88s CPU 63.83s WALL ( 18 calls)
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|
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solve_linter : 110.88s CPU 63.83s WALL ( 18 calls)
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|
dvqpsi_us : 2.24s CPU 1.35s WALL ( 1734 calls)
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|
ortho : 0.29s CPU 0.15s WALL ( 10200 calls)
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|
cgsolve : 92.27s CPU 53.12s WALL ( 10200 calls)
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|
incdrhoscf : 10.16s CPU 5.96s WALL ( 10152 calls)
|
|
vpsifft : 8.16s CPU 4.55s WALL ( 8274 calls)
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|
dv_of_drho : 0.07s CPU 0.05s WALL ( 151 calls)
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|
mix_pot : 0.05s CPU 0.04s WALL ( 113 calls)
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|
psymdvscf : 0.48s CPU 0.25s WALL ( 108 calls)
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|
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|
dvqpsi_us : 2.24s CPU 1.35s WALL ( 1734 calls)
|
|
dvqpsi_us_on : 0.26s CPU 0.18s WALL ( 1734 calls)
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|
|
|
cgsolve : 92.27s CPU 53.12s WALL ( 10200 calls)
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|
ch_psi : 88.57s CPU 50.55s WALL ( 89315 calls)
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|
|
|
ch_psi : 88.57s CPU 50.55s WALL ( 89315 calls)
|
|
h_psi : 89.37s CPU 51.15s WALL ( 95561 calls)
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|
last : 4.18s CPU 2.30s WALL ( 89315 calls)
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|
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|
h_psi : 89.37s CPU 51.15s WALL ( 95561 calls)
|
|
add_vuspsi : 1.34s CPU 0.75s WALL ( 95561 calls)
|
|
|
|
incdrhoscf : 10.16s CPU 5.96s WALL ( 10152 calls)
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|
|
|
|
|
General routines
|
|
calbec : 2.64s CPU 1.56s WALL ( 194206 calls)
|
|
fft : 0.06s CPU 0.04s WALL ( 473 calls)
|
|
ffts : 0.31s CPU 0.16s WALL ( 1842 calls)
|
|
fftw : 91.06s CPU 52.16s WALL ( 864334 calls)
|
|
davcio : 0.52s CPU 0.34s WALL ( 51453 calls)
|
|
write_rec : 0.14s CPU 0.09s WALL ( 131 calls)
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|
|
|
|
|
PHONON : 2m 5.28s CPU 1m12.20s WALL
|
|
|
|
|
|
This run was terminated on: 10:55:35 18Jun2018
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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