mirror of https://gitlab.com/QEF/q-e.git
2443 lines
88 KiB
Plaintext
2443 lines
88 KiB
Plaintext
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Program PHONON v.6.3 starts on 18Jan2019 at 19: 5:22
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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 = 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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file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P 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 283 283 91 3119 3119 609
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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 = 30.0000 Ry
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charge density cut-off = 120.0000 Ry
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convergence threshold = 1.0E-14
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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)= 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 = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 8
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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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 883 points, 3 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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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, 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 627 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, 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 = 1.3000
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PHONON : 0.38s CPU 0.38s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 1.0 secs av.it.: 5.8
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-07
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iter # 2 total cpu time : 1.3 secs av.it.: 9.3
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thresh= 3.559E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.305E-09
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iter # 3 total cpu time : 1.6 secs av.it.: 9.1
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thresh= 6.561E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.253E-10
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iter # 4 total cpu time : 1.8 secs av.it.: 9.0
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thresh= 2.062E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.373E-12
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iter # 5 total cpu time : 2.1 secs av.it.: 9.3
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thresh= 1.540E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-14
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iter # 6 total cpu time : 2.4 secs av.it.: 9.5
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thresh= 1.379E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.241E-16
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 9.239423963 -0.000000000 0.000000000 )
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( -0.000000000 9.239423963 0.000000000 )
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( -0.000000000 0.000000000 9.239423963 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( 2.44208 -0.00000 0.00000 )
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Ey ( -0.00000 2.44208 0.00000 )
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Ez ( 0.00000 0.00000 2.44208 )
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atom 2 C
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Ex ( -3.43019 0.00000 0.00000 )
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Ey ( 0.00000 -3.43019 0.00000 )
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Ez ( 0.00000 0.00000 -3.43019 )
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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 : 2.8 secs av.it.: 5.9
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.987E-07
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iter # 2 total cpu time : 3.1 secs av.it.: 9.7
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thresh= 8.937E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.243E-09
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iter # 3 total cpu time : 3.4 secs av.it.: 9.5
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thresh= 9.614E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.432E-10
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iter # 4 total cpu time : 3.7 secs av.it.: 8.4
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thresh= 1.559E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-13
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iter # 5 total cpu time : 4.0 secs av.it.: 9.1
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thresh= 4.121E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.006E-15
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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 : 4.2 secs av.it.: 5.2
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.054E-08
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iter # 2 total cpu time : 4.5 secs av.it.: 9.3
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thresh= 2.014E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.485E-09
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iter # 3 total cpu time : 4.8 secs av.it.: 8.8
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thresh= 3.853E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-10
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iter # 4 total cpu time : 5.1 secs av.it.: 8.8
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thresh= 1.124E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.580E-13
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iter # 5 total cpu time : 5.4 secs av.it.: 9.2
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thresh= 7.470E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.755E-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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( 9.239423963 -0.000000000 0.000000000 )
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( -0.000000000 9.239423963 0.000000000 )
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( -0.000000000 0.000000000 9.239423963 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 Si
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Ex ( 2.44208 -0.00000 0.00000 )
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Ey ( -0.00000 2.44208 0.00000 )
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Ez ( 0.00000 0.00000 2.44208 )
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atom 2 C
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Ex ( -3.43019 0.00000 0.00000 )
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Ey ( 0.00000 -3.43019 0.00000 )
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Ez ( 0.00000 0.00000 -3.43019 )
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Effective charges (d P / du) in cartesian axis
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atom 1 Si
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Px ( 2.44220 -0.00000 0.00000 )
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Py ( -0.00000 2.44220 0.00000 )
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Pz ( 0.00000 0.00000 2.44220 )
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atom 2 C
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Px ( -3.43005 -0.00000 0.00000 )
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Py ( -0.00000 -3.43005 0.00000 )
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Pz ( 0.00000 -0.00000 -3.43005 )
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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) = 2.949092 [THz] = 98.371116 [cm-1]
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freq ( 2) = 2.949092 [THz] = 98.371116 [cm-1]
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freq ( 3) = 2.949092 [THz] = 98.371116 [cm-1]
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freq ( 4) = 23.893935 [THz] = 797.015896 [cm-1]
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freq ( 5) = 23.893935 [THz] = 797.015896 [cm-1]
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freq ( 6) = 23.893935 [THz] = 797.015896 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1 - 3) = 98.4 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4 - 6) = 797.0 [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 283 283 109 3119 3119 725
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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 = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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Exchange-correlation = PBE ( 1 4 3 4 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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../../pseudo/Si.pbe-rrkj.UPF
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MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
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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 883 points, 3 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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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-rrkjus.UPF
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MD5 check sum: c9ac5a99bc85b198593446162950cd17
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Pseudo is Ultrasoft, 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 627 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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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= 40
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0000000
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k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 4) = ( -0.5833333 0.5833333 -0.5833333), wk = 0.0000000
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k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
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k( 6) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0000000
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k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.3333333 0.8333333 -0.3333333), wk = 0.0000000
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k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500
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k( 10) = ( 0.4166667 0.0833333 0.4166667), wk = 0.0000000
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k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0937500
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k( 12) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0000000
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k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 14) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.0000000
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k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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k( 16) = ( -0.8333333 -0.6666667 -0.3333333), wk = 0.0000000
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k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500
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k( 18) = ( -0.0833333 0.5833333 -0.0833333), wk = 0.0000000
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k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 20) = ( -0.0833333 0.0833333 -0.0833333), wk = 0.0000000
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k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0937500
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k( 22) = ( -0.5833333 0.5833333 -0.0833333), wk = 0.0000000
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k( 23) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0937500
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k( 24) = ( -0.8333333 -0.1666667 -0.8333333), wk = 0.0000000
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k( 25) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0937500
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k( 26) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0000000
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k( 27) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.1875000
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k( 28) = ( -0.5833333 -0.4166667 -1.0833333), wk = 0.0000000
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k( 29) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0937500
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k( 30) = ( -1.0833333 0.0833333 -1.0833333), wk = 0.0000000
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k( 31) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0937500
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k( 32) = ( -1.0833333 0.5833333 -1.0833333), wk = 0.0000000
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k( 33) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.1875000
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k( 34) = ( 0.4166667 0.0833333 -1.0833333), wk = 0.0000000
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k( 35) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0937500
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k( 36) = ( 0.4166667 0.5833333 0.4166667), wk = 0.0000000
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k( 37) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1875000
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k( 38) = ( -0.3333333 -0.1666667 -0.8333333), wk = 0.0000000
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k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0937500
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k( 40) = ( -0.8333333 0.3333333 -0.8333333), wk = 0.0000000
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Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 4.31 MB
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The potential is recalculated from file :
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./_ph0/sic.q_2/sic.save/charge-density
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Starting wfcs are 8 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 = 11.2
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total cpu time spent up to now is 0.6 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
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-5.8255 9.5362 9.5362 9.5362
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k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev):
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-3.7598 3.3767 8.6927 8.6927
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k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
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-4.6304 5.2576 8.9302 8.9302
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k =-0.5833 0.5833-0.5833 ( 386 PWs) bands (ev):
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-2.7994 1.7761 8.5378 8.5378
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k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
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-2.2529 1.0113 8.4844 8.4844
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k = 0.1667-0.1667 0.1667 ( 380 PWs) bands (ev):
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-5.2866 7.1753 9.2062 9.2062
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k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
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-4.2290 6.2175 7.6016 7.6016
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k =-0.3333 0.8333-0.3333 ( 388 PWs) bands (ev):
|
|
|
|
-1.4150 1.9298 5.0499 7.4731
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.4167 0.0833 0.4167 ( 391 PWs) bands (ev):
|
|
|
|
-3.6211 4.1960 6.4908 8.8001
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.1667 0.3333 0.1667 ( 382 PWs) bands (ev):
|
|
|
|
-4.7578 5.9282 8.5402 8.8662
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.8103 1.7773 6.3474 6.3474
|
|
|
|
k =-0.3333-0.6667-0.3333 ( 385 PWs) bands (ev):
|
|
|
|
-2.1136 1.7813 6.7723 7.7842
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k =-0.8333-0.6667-0.3333 ( 390 PWs) bands (ev):
|
|
|
|
-2.3691 2.8145 6.1169 7.3285
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k =-0.0833 0.5833-0.0833 ( 390 PWs) bands (ev):
|
|
|
|
-3.5942 5.1032 7.1037 7.2937
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k =-0.0833 0.0833-0.0833 ( 375 PWs) bands (ev):
|
|
|
|
-5.6898 8.8134 9.4412 9.4412
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k =-0.5833 0.5833-0.0833 ( 393 PWs) bands (ev):
|
|
|
|
-1.9163 2.5854 4.8261 7.8709
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k =-0.8333-0.1667-0.8333 ( 392 PWs) bands (ev):
|
|
|
|
-1.4973 2.7232 5.1922 6.7572
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.1667 0.3333-0.3333 ( 379 PWs) bands (ev):
|
|
|
|
-4.2457 4.6700 7.9860 9.0357
|
|
|
|
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.5833-0.4167-1.0833 ( 389 PWs) bands (ev):
|
|
|
|
-2.6905 3.2940 5.6272 7.9715
|
|
|
|
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-1.0833 0.0833-1.0833 ( 391 PWs) bands (ev):
|
|
|
|
-1.0522 2.1426 5.8663 6.4523
|
|
|
|
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-1.0833 0.5833-1.0833 ( 382 PWs) bands (ev):
|
|
|
|
-4.6225 6.4642 8.0463 8.1689
|
|
|
|
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.4167 0.0833-1.0833 ( 390 PWs) bands (ev):
|
|
|
|
-0.7849 2.4925 4.4023 5.6013
|
|
|
|
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.4167 0.5833 0.4167 ( 389 PWs) bands (ev):
|
|
|
|
-2.2247 1.2181 7.9489 8.2773
|
|
|
|
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k =-0.3333-0.1667-0.8333 ( 391 PWs) bands (ev):
|
|
|
|
-1.2929 2.4070 4.8186 6.6455
|
|
|
|
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k =-0.8333 0.3333-0.8333 ( 390 PWs) bands (ev):
|
|
|
|
-2.7630 3.7507 6.3358 7.1644
|
|
|
|
highest occupied level (ev): 9.5362
|
|
|
|
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 = 30.0000 Ry
|
|
charge density cut-off = 120.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 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 = ( -0.3333333 0.3333333 -0.3333333 )
|
|
|
|
6 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 40
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pbe-rrkj.UPF
|
|
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 883 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 L_1 To be done
|
|
|
|
Representation 3 2 modes -E L_3 To be done
|
|
|
|
Representation 4 2 modes -E L_3 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 1.3000
|
|
PHONON : 6.06s CPU 6.27s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 6.5 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.935E-04
|
|
|
|
iter # 2 total cpu time : 6.7 secs av.it.: 7.8
|
|
thresh= 1.984E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-03
|
|
|
|
iter # 3 total cpu time : 6.9 secs av.it.: 7.0
|
|
thresh= 3.727E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.165E-07
|
|
|
|
iter # 4 total cpu time : 7.1 secs av.it.: 8.2
|
|
thresh= 5.626E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-08
|
|
|
|
iter # 5 total cpu time : 7.3 secs av.it.: 8.2
|
|
thresh= 1.773E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.934E-10
|
|
|
|
iter # 6 total cpu time : 7.6 secs av.it.: 8.1
|
|
thresh= 2.221E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.363E-12
|
|
|
|
iter # 7 total cpu time : 7.8 secs av.it.: 8.0
|
|
thresh= 2.892E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.436E-13
|
|
|
|
iter # 8 total cpu time : 8.0 secs av.it.: 8.1
|
|
thresh= 5.862E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.821E-13
|
|
|
|
iter # 9 total cpu time : 8.2 secs av.it.: 7.2
|
|
thresh= 6.944E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-14
|
|
|
|
iter # 10 total cpu time : 8.4 secs av.it.: 7.8
|
|
thresh= 1.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.350E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 8.6 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.690E-04
|
|
|
|
iter # 2 total cpu time : 8.9 secs av.it.: 7.7
|
|
thresh= 2.948E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.102E-03
|
|
|
|
iter # 3 total cpu time : 9.0 secs av.it.: 6.8
|
|
thresh= 5.569E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-06
|
|
|
|
iter # 4 total cpu time : 9.3 secs av.it.: 8.3
|
|
thresh= 1.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-07
|
|
|
|
iter # 5 total cpu time : 9.5 secs av.it.: 7.7
|
|
thresh= 3.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-09
|
|
|
|
iter # 6 total cpu time : 9.7 secs av.it.: 7.7
|
|
thresh= 4.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.751E-11
|
|
|
|
iter # 7 total cpu time : 9.9 secs av.it.: 8.1
|
|
thresh= 4.184E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.403E-13
|
|
|
|
iter # 8 total cpu time : 10.2 secs av.it.: 8.3
|
|
thresh= 9.167E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.417E-13
|
|
|
|
iter # 9 total cpu time : 10.4 secs av.it.: 7.2
|
|
thresh= 5.846E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-14
|
|
|
|
iter # 10 total cpu time : 10.6 secs av.it.: 8.0
|
|
thresh= 1.999E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.457E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 10.9 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.210E-06
|
|
|
|
iter # 2 total cpu time : 11.4 secs av.it.: 9.2
|
|
thresh= 1.487E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.193E-08
|
|
|
|
iter # 3 total cpu time : 11.9 secs av.it.: 9.2
|
|
thresh= 2.048E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.106E-10
|
|
|
|
iter # 4 total cpu time : 12.3 secs av.it.: 8.1
|
|
thresh= 2.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-12
|
|
|
|
iter # 5 total cpu time : 12.8 secs av.it.: 8.8
|
|
thresh= 1.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.809E-14
|
|
|
|
iter # 6 total cpu time : 13.3 secs av.it.: 8.9
|
|
thresh= 1.345E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.334E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.6 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-07
|
|
|
|
iter # 2 total cpu time : 14.1 secs av.it.: 9.1
|
|
thresh= 3.998E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.695E-09
|
|
|
|
iter # 3 total cpu time : 14.6 secs av.it.: 8.8
|
|
thresh= 6.852E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.809E-10
|
|
|
|
iter # 4 total cpu time : 15.0 secs av.it.: 8.3
|
|
thresh= 2.193E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.402E-12
|
|
|
|
iter # 5 total cpu time : 15.5 secs av.it.: 8.5
|
|
thresh= 2.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-14
|
|
|
|
iter # 6 total cpu time : 15.9 secs av.it.: 8.8
|
|
thresh= 1.171E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.461E-17
|
|
|
|
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) = 7.545860 [THz] = 251.702796 [cm-1]
|
|
freq ( 2) = 7.545860 [THz] = 251.702796 [cm-1]
|
|
freq ( 3) = 15.283233 [THz] = 509.793791 [cm-1]
|
|
freq ( 4) = 23.268805 [THz] = 776.163789 [cm-1]
|
|
freq ( 5) = 23.268805 [THz] = 776.163789 [cm-1]
|
|
freq ( 6) = 26.887617 [THz] = 896.874361 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1 - 2) = 251.7 [cm-1] --> E L_3
|
|
freq ( 3 - 3) = 509.8 [cm-1] --> A_1 L_1
|
|
freq ( 4 - 5) = 776.2 [cm-1] --> E L_3
|
|
freq ( 6 - 6) = 896.9 [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 283 283 109 3119 3119 725
|
|
|
|
|
|
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 = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 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:
|
|
../../pseudo/Si.pbe-rrkj.UPF
|
|
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 883 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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
|
|
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= 52
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 4) = ( -0.2500000 0.9166667 -0.2500000), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0625000
|
|
k( 6) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 8) = ( 0.0000000 1.1666667 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000
|
|
k( 10) = ( 0.7500000 0.4166667 0.7500000), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000
|
|
k( 12) = ( 0.5000000 0.6666667 0.5000000), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
|
|
k( 14) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 16) = ( -0.5000000 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 17) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 18) = ( 0.2500000 0.4166667 -0.2500000), wk = 0.0000000
|
|
k( 19) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
|
|
k( 20) = ( 0.2500000 0.4166667 0.2500000), wk = 0.0000000
|
|
k( 21) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
|
|
k( 22) = ( -0.2500000 0.9166667 0.2500000), wk = 0.0000000
|
|
k( 23) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000
|
|
k( 24) = ( -0.5000000 1.1666667 0.5000000), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
|
|
k( 26) = ( 0.0000000 0.6666667 -0.5000000), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
|
|
k( 28) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0000000
|
|
k( 29) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.1250000
|
|
k( 30) = ( 0.7500000 -0.0833333 0.2500000), wk = 0.0000000
|
|
k( 31) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
|
|
k( 32) = ( -0.7500000 0.9166667 0.7500000), wk = 0.0000000
|
|
k( 33) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 34) = ( 0.7500000 1.4166667 -0.2500000), wk = 0.0000000
|
|
k( 35) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0625000
|
|
k( 36) = ( -0.7500000 0.9166667 -0.7500000), wk = 0.0000000
|
|
k( 37) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
|
|
k( 38) = ( 0.7500000 0.4166667 -0.7500000), wk = 0.0000000
|
|
k( 39) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.1250000
|
|
k( 40) = ( -0.7500000 1.4166667 -0.2500000), wk = 0.0000000
|
|
k( 41) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.1250000
|
|
k( 42) = ( -0.7500000 -0.0833333 0.2500000), wk = 0.0000000
|
|
k( 43) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.1250000
|
|
k( 44) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0000000
|
|
k( 45) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
|
|
k( 46) = ( -0.5000000 0.6666667 0.5000000), wk = 0.0000000
|
|
k( 47) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000
|
|
k( 48) = ( 0.5000000 1.1666667 0.0000000), wk = 0.0000000
|
|
k( 49) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000
|
|
k( 50) = ( 0.0000000 0.6666667 1.0000000), wk = 0.0000000
|
|
k( 51) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000
|
|
k( 52) = ( 0.0000000 1.1666667 1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 4.31 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/sic.q_3/sic.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.2
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-5.8255 9.5362 9.5362 9.5362
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.0527 4.5130 6.9263 6.9263
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k =-0.2500 0.9167-0.2500 ( 388 PWs) bands (ev):
|
|
|
|
-0.9566 2.2990 4.2262 6.9724
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k = 0.5000 0.1667 0.5000 ( 389 PWs) bands (ev):
|
|
|
|
-2.6889 2.6247 6.3428 8.3852
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.0000 1.1667 0.0000 ( 392 PWs) bands (ev):
|
|
|
|
-1.6970 2.7962 6.4949 6.4949
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.7500 0.4167 0.7500 ( 389 PWs) bands (ev):
|
|
|
|
-2.9955 3.1058 7.2296 7.7026
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
|
|
|
|
-2.4208 1.4864 7.8144 8.4506
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.8103 1.7773 6.3474 6.3474
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 371 PWs) bands (ev):
|
|
|
|
-5.1066 7.7592 8.4270 8.4270
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k =-0.5000-0.3333 0.0000 ( 384 PWs) bands (ev):
|
|
|
|
-3.5733 4.5514 6.1719 8.4404
|
|
|
|
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.2500 0.4167-0.2500 ( 384 PWs) bands (ev):
|
|
|
|
-3.9547 4.0533 8.3192 8.5282
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.2500 0.4167 0.2500 ( 384 PWs) bands (ev):
|
|
|
|
-3.9547 4.0533 8.3192 8.5282
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k =-0.2500 0.9167 0.2500 ( 388 PWs) bands (ev):
|
|
|
|
-0.9566 2.2990 4.2262 6.9724
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k =-0.5000 1.1667 0.5000 ( 389 PWs) bands (ev):
|
|
|
|
-2.6889 2.6247 6.3428 8.3852
|
|
|
|
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.0000 0.6667-0.5000 ( 394 PWs) bands (ev):
|
|
|
|
-1.8472 2.9440 4.4872 7.4175
|
|
|
|
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.0000 0.1667 0.0000 ( 383 PWs) bands (ev):
|
|
|
|
-5.6445 8.9999 9.1957 9.1957
|
|
|
|
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
|
|
|
|
-2.0617 3.2552 5.6174 6.6199
|
|
|
|
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.7500 0.9167 0.7500 ( 383 PWs) bands (ev):
|
|
|
|
-4.9767 6.5252 8.3075 9.3252
|
|
|
|
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
|
|
|
|
-1.6468 1.8260 5.7929 7.2994
|
|
|
|
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.7500 0.9167-0.7500 ( 383 PWs) bands (ev):
|
|
|
|
-4.9767 6.5252 8.3075 9.3252
|
|
|
|
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.7500 0.4167-0.7500 ( 389 PWs) bands (ev):
|
|
|
|
-2.9955 3.1058 7.2296 7.7026
|
|
|
|
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.7500 1.4167-0.2500 ( 387 PWs) bands (ev):
|
|
|
|
-1.6468 1.8260 5.7929 7.2994
|
|
|
|
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.7500-0.0833 0.2500 ( 393 PWs) bands (ev):
|
|
|
|
-2.0617 3.2552 5.6174 6.6199
|
|
|
|
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.5000 0.1667 0.0000 ( 383 PWs) bands (ev):
|
|
|
|
-4.0624 5.5862 7.1406 8.0094
|
|
|
|
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k =-0.5000 0.6667 0.5000 ( 390 PWs) bands (ev):
|
|
|
|
-2.4208 1.4864 7.8144 8.4506
|
|
|
|
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.5000 1.1667 0.0000 ( 391 PWs) bands (ev):
|
|
|
|
-0.9585 2.6159 4.2107 5.9555
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.8103 1.7773 6.3474 6.3474
|
|
|
|
k = 0.0000 0.6667 1.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.6382 2.2897 5.0302 5.1456
|
|
|
|
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k = 0.0000 1.1667 1.0000 ( 384 PWs) bands (ev):
|
|
|
|
-0.7556 1.9204 5.8741 5.9008
|
|
|
|
highest occupied level (ev): 9.5362
|
|
|
|
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 = 30.0000 Ry
|
|
charge density cut-off = 120.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 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 = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 52
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pbe-rrkj.UPF
|
|
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 883 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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_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 = 1.3000
|
|
PHONON : 16.40s CPU 16.99s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.2 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.925E-04
|
|
|
|
iter # 2 total cpu time : 17.5 secs av.it.: 7.9
|
|
thresh= 2.219E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-03
|
|
|
|
iter # 3 total cpu time : 17.8 secs av.it.: 7.0
|
|
thresh= 3.715E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-06
|
|
|
|
iter # 4 total cpu time : 18.1 secs av.it.: 8.1
|
|
thresh= 1.459E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-07
|
|
|
|
iter # 5 total cpu time : 18.3 secs av.it.: 7.6
|
|
thresh= 3.665E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.512E-10
|
|
|
|
iter # 6 total cpu time : 18.6 secs av.it.: 7.6
|
|
thresh= 2.552E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.313E-12
|
|
|
|
iter # 7 total cpu time : 18.9 secs av.it.: 7.9
|
|
thresh= 1.820E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.743E-13
|
|
|
|
iter # 8 total cpu time : 19.2 secs av.it.: 7.5
|
|
thresh= 8.212E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-13
|
|
|
|
iter # 9 total cpu time : 19.4 secs av.it.: 7.4
|
|
thresh= 5.839E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.398E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 19.7 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.111E-04
|
|
|
|
iter # 2 total cpu time : 19.9 secs av.it.: 7.9
|
|
thresh= 1.453E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.355E-04
|
|
|
|
iter # 3 total cpu time : 20.2 secs av.it.: 7.2
|
|
thresh= 2.521E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.014E-07
|
|
|
|
iter # 4 total cpu time : 20.5 secs av.it.: 7.4
|
|
thresh= 4.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.159E-09
|
|
|
|
iter # 5 total cpu time : 20.7 secs av.it.: 8.2
|
|
thresh= 8.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.106E-10
|
|
|
|
iter # 6 total cpu time : 21.0 secs av.it.: 8.1
|
|
thresh= 2.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-12
|
|
|
|
iter # 7 total cpu time : 21.3 secs av.it.: 8.0
|
|
thresh= 1.540E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.229E-13
|
|
|
|
iter # 8 total cpu time : 21.6 secs av.it.: 7.6
|
|
thresh= 3.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.304E-14
|
|
|
|
iter # 9 total cpu time : 21.8 secs av.it.: 7.7
|
|
thresh= 1.142E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.546E-14
|
|
|
|
iter # 10 total cpu time : 22.1 secs av.it.: 7.6
|
|
thresh= 1.244E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.499E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 22.3 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.856E-06
|
|
|
|
iter # 2 total cpu time : 22.6 secs av.it.: 8.2
|
|
thresh= 1.362E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.568E-08
|
|
|
|
iter # 3 total cpu time : 22.9 secs av.it.: 8.1
|
|
thresh= 3.093E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.770E-09
|
|
|
|
iter # 4 total cpu time : 23.2 secs av.it.: 7.4
|
|
thresh= 5.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.110E-12
|
|
|
|
iter # 5 total cpu time : 23.5 secs av.it.: 8.0
|
|
thresh= 2.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.108E-14
|
|
|
|
iter # 6 total cpu time : 23.7 secs av.it.: 7.9
|
|
thresh= 2.260E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.664E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 24.0 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-05
|
|
|
|
iter # 2 total cpu time : 24.3 secs av.it.: 8.3
|
|
thresh= 3.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.963E-07
|
|
|
|
iter # 3 total cpu time : 24.5 secs av.it.: 8.1
|
|
thresh= 8.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.161E-09
|
|
|
|
iter # 4 total cpu time : 24.8 secs av.it.: 7.5
|
|
thresh= 5.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.867E-11
|
|
|
|
iter # 5 total cpu time : 25.1 secs av.it.: 7.8
|
|
thresh= 5.355E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.881E-14
|
|
|
|
iter # 6 total cpu time : 25.4 secs av.it.: 7.8
|
|
thresh= 2.623E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.648E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.6 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-05
|
|
|
|
iter # 2 total cpu time : 25.9 secs av.it.: 8.3
|
|
thresh= 3.858E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.961E-07
|
|
|
|
iter # 3 total cpu time : 26.2 secs av.it.: 8.1
|
|
thresh= 8.923E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.161E-09
|
|
|
|
iter # 4 total cpu time : 26.4 secs av.it.: 7.5
|
|
thresh= 5.622E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.867E-11
|
|
|
|
iter # 5 total cpu time : 26.7 secs av.it.: 7.8
|
|
thresh= 5.354E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.891E-14
|
|
|
|
iter # 6 total cpu time : 27.0 secs av.it.: 7.8
|
|
thresh= 2.625E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.646E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 27.2 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.856E-06
|
|
|
|
iter # 2 total cpu time : 27.5 secs av.it.: 8.2
|
|
thresh= 1.362E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.586E-08
|
|
|
|
iter # 3 total cpu time : 27.8 secs av.it.: 8.1
|
|
thresh= 3.096E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-09
|
|
|
|
iter # 4 total cpu time : 28.0 secs av.it.: 7.4
|
|
thresh= 5.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.070E-12
|
|
|
|
iter # 5 total cpu time : 28.3 secs av.it.: 8.1
|
|
thresh= 2.464E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.078E-14
|
|
|
|
iter # 6 total cpu time : 28.6 secs av.it.: 7.8
|
|
thresh= 2.254E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.542E-16
|
|
|
|
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) = 10.163469 [THz] = 339.016844 [cm-1]
|
|
freq ( 2) = 10.163469 [THz] = 339.016844 [cm-1]
|
|
freq ( 3) = 15.399918 [THz] = 513.685983 [cm-1]
|
|
freq ( 4) = 23.205261 [THz] = 774.044176 [cm-1]
|
|
freq ( 5) = 23.205261 [THz] = 774.044176 [cm-1]
|
|
freq ( 6) = 26.873134 [THz] = 896.391273 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1 - 1) = 339.0 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2 - 2) = 339.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3 - 3) = 513.7 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4 - 4) = 774.0 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 5 - 5) = 774.0 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 6 - 6) = 896.4 [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 283 283 121 3119 3119 869
|
|
|
|
|
|
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 = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
Exchange-correlation = PBE ( 1 4 3 4 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:
|
|
../../pseudo/Si.pbe-rrkj.UPF
|
|
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 883 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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
|
|
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= 80
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 2) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 4) = ( 0.4166667 0.2500000 0.4166667), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0312500
|
|
k( 6) = ( 1.1666667 -0.5000000 1.1666667), wk = 0.0000000
|
|
k( 7) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 8) = ( 0.6666667 0.5000000 0.6666667), wk = 0.0000000
|
|
k( 9) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500
|
|
k( 10) = ( 1.4166667 -0.2500000 1.4166667), wk = 0.0000000
|
|
k( 11) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0312500
|
|
k( 12) = ( 1.1666667 -0.0000000 1.1666667), wk = 0.0000000
|
|
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500
|
|
k( 14) = ( 0.6666667 -1.0000000 0.6666667), wk = 0.0000000
|
|
k( 15) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000
|
|
k( 16) = ( 0.1666667 -1.0000000 0.6666667), wk = 0.0000000
|
|
k( 17) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k( 18) = ( 0.9166667 0.2500000 0.9166667), wk = 0.0000000
|
|
k( 19) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k( 20) = ( 0.9166667 -0.2500000 0.4166667), wk = 0.0000000
|
|
k( 21) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
|
|
k( 22) = ( 0.9166667 -0.2500000 0.9166667), wk = 0.0000000
|
|
k( 23) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0625000
|
|
k( 24) = ( 0.4166667 0.2500000 0.9166667), wk = 0.0000000
|
|
k( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k( 26) = ( 0.4166667 -0.2500000 0.4166667), wk = 0.0000000
|
|
k( 27) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k( 28) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0000000
|
|
k( 29) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0625000
|
|
k( 30) = ( 0.1666667 0.5000000 1.1666667), wk = 0.0000000
|
|
k( 31) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k( 32) = ( 0.6666667 -0.0000000 0.1666667), wk = 0.0000000
|
|
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k( 34) = ( 1.1666667 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 35) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500
|
|
k( 36) = ( 0.6666667 -0.5000000 0.6666667), wk = 0.0000000
|
|
k( 37) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0312500
|
|
k( 38) = ( -0.0833333 -0.2500000 -0.0833333), wk = 0.0000000
|
|
k( 39) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0625000
|
|
k( 40) = ( 1.4166667 -0.7500000 0.9166667), wk = 0.0000000
|
|
k( 41) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0625000
|
|
k( 42) = ( 0.4166667 -0.7500000 -0.0833333), wk = 0.0000000
|
|
k( 43) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0625000
|
|
k( 44) = ( -0.0833333 0.2500000 1.4166667), wk = 0.0000000
|
|
k( 45) = ( 0.7500000 0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 46) = ( 1.4166667 0.7500000 0.4166667), wk = 0.0000000
|
|
k( 47) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0625000
|
|
k( 48) = ( -0.0833333 0.7500000 0.9166667), wk = 0.0000000
|
|
k( 49) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500
|
|
k( 50) = ( -0.0833333 0.2500000 -0.0833333), wk = 0.0000000
|
|
k( 51) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0625000
|
|
k( 52) = ( 1.4166667 -0.2500000 -0.0833333), wk = 0.0000000
|
|
k( 53) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0312500
|
|
k( 54) = ( 1.4166667 0.2500000 1.4166667), wk = 0.0000000
|
|
k( 55) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 56) = ( -0.0833333 0.7500000 0.4166667), wk = 0.0000000
|
|
k( 57) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000
|
|
k( 58) = ( -0.0833333 -0.7500000 0.9166667), wk = 0.0000000
|
|
k( 59) = ( 0.7500000 0.7500000 0.2500000), wk = 0.0625000
|
|
k( 60) = ( 1.4166667 0.7500000 0.9166667), wk = 0.0000000
|
|
k( 61) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0625000
|
|
k( 62) = ( 1.4166667 -0.7500000 0.4166667), wk = 0.0000000
|
|
k( 63) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0312500
|
|
k( 64) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0000000
|
|
k( 65) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0625000
|
|
k( 66) = ( 1.1666667 -0.5000000 0.6666667), wk = 0.0000000
|
|
k( 67) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k( 68) = ( 0.6666667 -0.5000000 0.1666667), wk = 0.0000000
|
|
k( 69) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0625000
|
|
k( 70) = ( 0.1666667 -0.0000000 1.1666667), wk = 0.0000000
|
|
k( 71) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0625000
|
|
k( 72) = ( 1.1666667 0.5000000 0.6666667), wk = 0.0000000
|
|
k( 73) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0625000
|
|
k( 74) = ( 0.1666667 0.5000000 0.6666667), wk = 0.0000000
|
|
k( 75) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0625000
|
|
k( 76) = ( 0.6666667 -0.0000000 1.6666667), wk = 0.0000000
|
|
k( 77) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0625000
|
|
k( 78) = ( 1.1666667 -1.0000000 0.6666667), wk = 0.0000000
|
|
k( 79) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0625000
|
|
k( 80) = ( 0.6666667 0.5000000 1.6666667), wk = 0.0000000
|
|
|
|
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 4.32 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/sic.q_4/sic.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.1
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-5.8255 9.5362 9.5362 9.5362
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-1.1906 2.5291 3.9023 7.3625
|
|
|
|
k =-0.2500 0.2500-0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.4167 0.2500 0.4167 ( 384 PWs) bands (ev):
|
|
|
|
-3.3274 2.8851 7.8226 8.7195
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k = 1.1667-0.5000 1.1667 ( 383 PWs) bands (ev):
|
|
|
|
-3.8995 4.7785 7.7454 7.7928
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.6667 0.5000 0.6667 ( 383 PWs) bands (ev):
|
|
|
|
-3.0032 2.3505 8.2005 8.2293
|
|
|
|
k = 0.7500-0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167-0.2500 1.4167 ( 389 PWs) bands (ev):
|
|
|
|
-1.9319 1.5407 6.4585 8.0240
|
|
|
|
k = 0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 1.1667-0.0000 1.1667 ( 385 PWs) bands (ev):
|
|
|
|
-0.7393 2.0490 4.7840 6.6170
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.8103 1.7773 6.3474 6.3474
|
|
|
|
k = 0.6667-1.0000 0.6667 ( 385 PWs) bands (ev):
|
|
|
|
-4.4118 5.6464 7.1045 9.1598
|
|
|
|
k =-0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k = 0.1667-1.0000 0.6667 ( 395 PWs) bands (ev):
|
|
|
|
-1.2959 2.7757 5.0298 5.8107
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.9167 0.2500 0.9167 ( 388 PWs) bands (ev):
|
|
|
|
-2.3150 3.5760 6.2829 6.7411
|
|
|
|
k = 0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.9167-0.2500 0.4167 ( 391 PWs) bands (ev):
|
|
|
|
-1.1820 2.3328 4.3324 6.9377
|
|
|
|
k = 0.2500-0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.9167-0.2500 0.9167 ( 388 PWs) bands (ev):
|
|
|
|
-2.3150 3.5760 6.2829 6.7411
|
|
|
|
k =-0.2500 0.2500 0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.4167 0.2500 0.9167 ( 391 PWs) bands (ev):
|
|
|
|
-1.1820 2.3328 4.3324 6.9377
|
|
|
|
k =-0.2500-0.2500-0.2500 ( 380 PWs) bands (ev):
|
|
|
|
-4.6304 5.2576 8.9302 8.9302
|
|
|
|
k = 0.4167-0.2500 0.4167 ( 384 PWs) bands (ev):
|
|
|
|
-3.3274 2.8851 7.8226 8.7195
|
|
|
|
k =-0.5000-0.5000-0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k = 0.1667-0.5000 0.1667 ( 383 PWs) bands (ev):
|
|
|
|
-3.8995 4.7785 7.7454 7.7928
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 392 PWs) bands (ev):
|
|
|
|
-2.2529 1.0113 8.4844 8.4844
|
|
|
|
k = 0.1667 0.5000 1.1667 ( 386 PWs) bands (ev):
|
|
|
|
-1.1732 2.1864 4.8326 6.4132
|
|
|
|
k = 0.0000 0.0000-0.5000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.6667-0.0000 0.1667 ( 389 PWs) bands (ev):
|
|
|
|
-2.9038 4.2514 6.4371 6.9359
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 1.1667-0.0000 0.6667 ( 386 PWs) bands (ev):
|
|
|
|
-0.7620 2.3561 4.0661 6.4440
|
|
|
|
k = 0.0000-0.5000 0.0000 ( 375 PWs) bands (ev):
|
|
|
|
-4.2290 6.2175 7.6016 7.6016
|
|
|
|
k = 0.6667-0.5000 0.6667 ( 383 PWs) bands (ev):
|
|
|
|
-3.0032 2.3505 8.2005 8.2293
|
|
|
|
k =-0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833-0.2500-0.0833 ( 373 PWs) bands (ev):
|
|
|
|
-5.3304 7.7249 8.8573 9.1095
|
|
|
|
k = 0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167-0.7500 0.9167 ( 381 PWs) bands (ev):
|
|
|
|
-4.2824 5.3232 7.4170 8.7613
|
|
|
|
k =-0.2500-0.7500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 0.4167-0.7500-0.0833 ( 390 PWs) bands (ev):
|
|
|
|
-1.6248 2.7085 4.9376 6.6155
|
|
|
|
k =-0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833 0.2500 1.4167 ( 389 PWs) bands (ev):
|
|
|
|
-3.2817 4.2512 6.5160 7.6393
|
|
|
|
k = 0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167 0.7500 0.4167 ( 386 PWs) bands (ev):
|
|
|
|
-2.4839 2.0702 7.0238 8.0789
|
|
|
|
k =-0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833 0.7500 0.9167 ( 388 PWs) bands (ev):
|
|
|
|
-0.9263 2.3114 4.9525 6.1543
|
|
|
|
k =-0.7500 0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833 0.2500-0.0833 ( 373 PWs) bands (ev):
|
|
|
|
-5.3304 7.7249 8.8573 9.1095
|
|
|
|
k = 0.7500-0.2500-0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167-0.2500-0.0833 ( 389 PWs) bands (ev):
|
|
|
|
-3.2817 4.2512 6.5160 7.6393
|
|
|
|
k = 0.7500 0.2500 0.7500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167 0.2500 1.4167 ( 389 PWs) bands (ev):
|
|
|
|
-1.9319 1.5407 6.4585 8.0240
|
|
|
|
k =-0.7500 0.7500-0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833 0.7500 0.4167 ( 390 PWs) bands (ev):
|
|
|
|
-1.6248 2.7085 4.9376 6.6155
|
|
|
|
k =-0.7500-0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k =-0.0833-0.7500 0.9167 ( 388 PWs) bands (ev):
|
|
|
|
-0.9263 2.3114 4.9525 6.1543
|
|
|
|
k = 0.7500 0.7500 0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167 0.7500 0.9167 ( 381 PWs) bands (ev):
|
|
|
|
-4.2824 5.3232 7.4170 8.7613
|
|
|
|
k = 0.7500-0.7500-0.2500 ( 390 PWs) bands (ev):
|
|
|
|
-1.8750 2.4979 5.5890 7.2270
|
|
|
|
k = 1.4167-0.7500 0.4167 ( 386 PWs) bands (ev):
|
|
|
|
-2.4839 2.0702 7.0238 8.0789
|
|
|
|
k =-0.5000 0.0000-0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.1667-0.0000 0.1667 ( 379 PWs) bands (ev):
|
|
|
|
-5.4648 8.0751 8.8281 9.4881
|
|
|
|
k = 0.5000-0.5000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 1.1667-0.5000 0.6667 ( 387 PWs) bands (ev):
|
|
|
|
-3.4242 3.5946 7.1334 8.3962
|
|
|
|
k = 0.0000-0.5000-0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.6667-0.5000 0.1667 ( 387 PWs) bands (ev):
|
|
|
|
-1.8353 2.0808 5.5882 7.5467
|
|
|
|
k =-0.5000 0.0000 0.5000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.1667-0.0000 1.1667 ( 392 PWs) bands (ev):
|
|
|
|
-1.5867 2.8115 5.9978 6.1821
|
|
|
|
k = 0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 1.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
|
|
|
|
-3.4242 3.5946 7.1334 8.3962
|
|
|
|
k =-0.5000 0.5000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-2.8012 3.6168 5.2040 8.3536
|
|
|
|
k = 0.1667 0.5000 0.6667 ( 387 PWs) bands (ev):
|
|
|
|
-1.8353 2.0808 5.5882 7.5467
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev):
|
|
|
|
-0.8103 1.7773 6.3474 6.3474
|
|
|
|
k = 0.6667-0.0000 1.6667 ( 397 PWs) bands (ev):
|
|
|
|
-2.4770 3.6098 5.4401 7.1169
|
|
|
|
k = 0.5000-1.0000 0.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k = 1.1667-1.0000 0.6667 ( 381 PWs) bands (ev):
|
|
|
|
-4.9312 6.8477 8.0091 9.0129
|
|
|
|
k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev):
|
|
|
|
-0.5749 2.5599 4.5456 4.8386
|
|
|
|
k = 0.6667 0.5000 1.6667 ( 390 PWs) bands (ev):
|
|
|
|
-1.9556 1.3390 7.0043 7.9495
|
|
|
|
highest occupied level (ev): 9.5362
|
|
|
|
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 = 30.0000 Ry
|
|
charge density cut-off = 120.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation = PBE ( 1 4 3 4 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 = 206.2337 ( 3119 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 80
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
../../pseudo/Si.pbe-rrkj.UPF
|
|
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 883 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
|
|
PseudoPot. # 2 for C read from file:
|
|
../../pseudo/C.pbe-rrkjus.UPF
|
|
MD5 check sum: c9ac5a99bc85b198593446162950cd17
|
|
Pseudo is Ultrasoft, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 627 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 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 = 1.3000
|
|
PHONON : 29.21s CPU 30.11s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 30.5 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.842E-05
|
|
|
|
iter # 2 total cpu time : 30.9 secs av.it.: 8.8
|
|
thresh= 5.331E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.089E-05
|
|
|
|
iter # 3 total cpu time : 31.4 secs av.it.: 8.0
|
|
thresh= 5.558E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.733E-07
|
|
|
|
iter # 4 total cpu time : 31.8 secs av.it.: 8.0
|
|
thresh= 7.572E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.275E-09
|
|
|
|
iter # 5 total cpu time : 32.2 secs av.it.: 8.2
|
|
thresh= 8.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.029E-10
|
|
|
|
iter # 6 total cpu time : 32.7 secs av.it.: 8.3
|
|
thresh= 3.005E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.520E-11
|
|
|
|
iter # 7 total cpu time : 33.1 secs av.it.: 8.2
|
|
thresh= 8.672E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-13
|
|
|
|
iter # 8 total cpu time : 33.6 secs av.it.: 8.6
|
|
thresh= 3.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.436E-14
|
|
|
|
iter # 9 total cpu time : 34.0 secs av.it.: 8.4
|
|
thresh= 1.198E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.113E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 34.4 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.488E-05
|
|
|
|
iter # 2 total cpu time : 34.8 secs av.it.: 8.7
|
|
thresh= 8.055E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-05
|
|
|
|
iter # 3 total cpu time : 35.3 secs av.it.: 8.1
|
|
thresh= 5.148E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.484E-07
|
|
|
|
iter # 4 total cpu time : 35.7 secs av.it.: 8.0
|
|
thresh= 9.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.804E-09
|
|
|
|
iter # 5 total cpu time : 36.1 secs av.it.: 8.1
|
|
thresh= 9.901E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.406E-10
|
|
|
|
iter # 6 total cpu time : 36.6 secs av.it.: 8.3
|
|
thresh= 2.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.383E-11
|
|
|
|
iter # 7 total cpu time : 37.0 secs av.it.: 8.4
|
|
thresh= 8.592E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.943E-12
|
|
|
|
iter # 8 total cpu time : 37.5 secs av.it.: 8.2
|
|
thresh= 1.715E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.742E-14
|
|
|
|
iter # 9 total cpu time : 37.9 secs av.it.: 8.2
|
|
thresh= 3.121E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-14
|
|
|
|
iter # 10 total cpu time : 38.3 secs av.it.: 8.2
|
|
thresh= 1.062E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 38.7 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-04
|
|
|
|
iter # 2 total cpu time : 39.2 secs av.it.: 8.4
|
|
thresh= 1.007E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.196E-05
|
|
|
|
iter # 3 total cpu time : 39.6 secs av.it.: 7.9
|
|
thresh= 8.483E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.682E-07
|
|
|
|
iter # 4 total cpu time : 40.0 secs av.it.: 8.0
|
|
thresh= 8.174E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.574E-08
|
|
|
|
iter # 5 total cpu time : 40.5 secs av.it.: 8.1
|
|
thresh= 1.604E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.055E-10
|
|
|
|
iter # 6 total cpu time : 40.9 secs av.it.: 8.4
|
|
thresh= 2.248E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.378E-11
|
|
|
|
iter # 7 total cpu time : 41.3 secs av.it.: 8.2
|
|
thresh= 7.333E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.709E-13
|
|
|
|
iter # 8 total cpu time : 41.8 secs av.it.: 8.4
|
|
thresh= 6.862E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-14
|
|
|
|
iter # 9 total cpu time : 42.2 secs av.it.: 8.6
|
|
thresh= 1.213E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.654E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 42.6 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.838E-05
|
|
|
|
iter # 2 total cpu time : 43.0 secs av.it.: 8.8
|
|
thresh= 5.327E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-05
|
|
|
|
iter # 3 total cpu time : 43.5 secs av.it.: 8.0
|
|
thresh= 5.604E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.577E-07
|
|
|
|
iter # 4 total cpu time : 43.9 secs av.it.: 8.0
|
|
thresh= 7.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.714E-09
|
|
|
|
iter # 5 total cpu time : 44.3 secs av.it.: 8.2
|
|
thresh= 8.783E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.740E-10
|
|
|
|
iter # 6 total cpu time : 44.8 secs av.it.: 8.2
|
|
thresh= 2.956E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.883E-11
|
|
|
|
iter # 7 total cpu time : 45.2 secs av.it.: 8.2
|
|
thresh= 8.879E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.197E-13
|
|
|
|
iter # 8 total cpu time : 45.7 secs av.it.: 8.6
|
|
thresh= 3.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-14
|
|
|
|
iter # 9 total cpu time : 46.1 secs av.it.: 8.2
|
|
thresh= 1.108E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 46.5 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-05
|
|
|
|
iter # 2 total cpu time : 46.9 secs av.it.: 8.4
|
|
thresh= 3.596E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.583E-07
|
|
|
|
iter # 3 total cpu time : 47.4 secs av.it.: 8.2
|
|
thresh= 7.472E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.003E-09
|
|
|
|
iter # 4 total cpu time : 47.8 secs av.it.: 7.4
|
|
thresh= 5.480E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-11
|
|
|
|
iter # 5 total cpu time : 48.3 secs av.it.: 7.7
|
|
thresh= 5.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.262E-14
|
|
|
|
iter # 6 total cpu time : 48.7 secs av.it.: 7.8
|
|
thresh= 2.502E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.119E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 49.0 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-06
|
|
|
|
iter # 2 total cpu time : 49.5 secs av.it.: 8.3
|
|
thresh= 1.195E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.184E-08
|
|
|
|
iter # 3 total cpu time : 49.9 secs av.it.: 8.1
|
|
thresh= 2.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.600E-09
|
|
|
|
iter # 4 total cpu time : 50.4 secs av.it.: 7.4
|
|
thresh= 5.099E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.893E-12
|
|
|
|
iter # 5 total cpu time : 50.8 secs av.it.: 7.9
|
|
thresh= 2.625E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.192E-14
|
|
|
|
iter # 6 total cpu time : 51.3 secs av.it.: 7.9
|
|
thresh= 2.279E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.297E-16
|
|
|
|
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) = 10.499925 [THz] = 350.239797 [cm-1]
|
|
freq ( 2) = 14.121210 [THz] = 471.032871 [cm-1]
|
|
freq ( 3) = 15.946329 [THz] = 531.912270 [cm-1]
|
|
freq ( 4) = 22.790338 [THz] = 760.203834 [cm-1]
|
|
freq ( 5) = 22.943618 [THz] = 765.316734 [cm-1]
|
|
freq ( 6) = 26.111554 [THz] = 870.987688 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_s (m) point group:
|
|
|
|
freq ( 1 - 1) = 350.2 [cm-1] --> A''
|
|
freq ( 2 - 2) = 471.0 [cm-1] --> A'
|
|
freq ( 3 - 3) = 531.9 [cm-1] --> A'
|
|
freq ( 4 - 4) = 760.2 [cm-1] --> A''
|
|
freq ( 5 - 5) = 765.3 [cm-1] --> A'
|
|
freq ( 6 - 6) = 871.0 [cm-1] --> A'
|
|
|
|
init_run : 0.33s CPU 0.33s WALL ( 3 calls)
|
|
electrons : 2.29s CPU 2.35s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 3 calls)
|
|
hinit0 : 0.30s CPU 0.30s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.29s CPU 2.35s WALL ( 3 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 4 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.34s CPU 0.36s WALL ( 4934 calls)
|
|
cegterg : 1.93s CPU 1.98s WALL ( 172 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 34.79s CPU 35.68s WALL ( 43292 calls)
|
|
s_psi : 0.97s CPU 1.00s WALL ( 88710 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 1920 calls)
|
|
cdiaghg : 0.07s CPU 0.07s WALL ( 2092 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 34.70s CPU 35.58s WALL ( 43292 calls)
|
|
h_psi:calbec : 0.82s CPU 0.84s WALL ( 43292 calls)
|
|
vloc_psi : 33.27s CPU 34.11s WALL ( 43292 calls)
|
|
add_vuspsi : 0.53s CPU 0.54s WALL ( 43292 calls)
|
|
|
|
General routines
|
|
calbec : 1.45s CPU 1.50s WALL ( 99508 calls)
|
|
fft : 0.38s CPU 0.41s WALL ( 2517 calls)
|
|
ffts : 0.11s CPU 0.12s WALL ( 744 calls)
|
|
fftw : 37.54s CPU 38.53s WALL ( 379484 calls)
|
|
davcio : 0.21s CPU 0.26s WALL ( 23784 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 49.85s CPU 51.30s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.08s CPU 0.09s WALL ( 4 calls)
|
|
phq_init : 0.73s CPU 0.75s WALL ( 4 calls)
|
|
|
|
phq_init : 0.73s CPU 0.75s WALL ( 4 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
init_us_1 : 0.29s CPU 0.29s WALL ( 4 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
dvanqq : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
drho : 0.42s CPU 0.43s WALL ( 4 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.07s CPU 0.07s WALL ( 4 calls)
|
|
phqscf : 44.03s CPU 45.30s WALL ( 4 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phqscf : 44.03s CPU 45.30s WALL ( 4 calls)
|
|
solve_linter : 43.87s CPU 45.12s WALL ( 18 calls)
|
|
drhodv : 0.09s CPU 0.11s WALL ( 18 calls)
|
|
|
|
dynmat0 : 0.07s CPU 0.07s WALL ( 4 calls)
|
|
dynmat_us : 0.06s CPU 0.06s WALL ( 4 calls)
|
|
d2ionq : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dynmat_us : 0.06s CPU 0.06s WALL ( 4 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
phqscf : 44.03s CPU 45.30s WALL ( 4 calls)
|
|
solve_linter : 43.87s CPU 45.12s WALL ( 18 calls)
|
|
|
|
solve_linter : 43.87s CPU 45.12s WALL ( 18 calls)
|
|
dvqpsi_us : 0.69s CPU 0.72s WALL ( 612 calls)
|
|
ortho : 0.18s CPU 0.18s WALL ( 4366 calls)
|
|
cgsolve : 35.34s CPU 36.24s WALL ( 4366 calls)
|
|
incdrhoscf : 4.08s CPU 4.18s WALL ( 4366 calls)
|
|
addusddens : 0.35s CPU 0.35s WALL ( 152 calls)
|
|
vpsifft : 3.28s CPU 3.38s WALL ( 3634 calls)
|
|
dv_of_drho : 0.42s CPU 0.45s WALL ( 187 calls)
|
|
mix_pot : 0.08s CPU 0.10s WALL ( 140 calls)
|
|
psymdvscf : 0.42s CPU 0.43s WALL ( 134 calls)
|
|
newdq : 0.30s CPU 0.35s WALL ( 140 calls)
|
|
adddvscf : 0.03s CPU 0.03s WALL ( 3754 calls)
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
dvqpsi_us : 0.69s CPU 0.72s WALL ( 612 calls)
|
|
dvqpsi_us_on : 0.04s CPU 0.04s WALL ( 612 calls)
|
|
|
|
cgsolve : 35.34s CPU 36.24s WALL ( 4366 calls)
|
|
ch_psi : 35.02s CPU 35.91s WALL ( 41028 calls)
|
|
|
|
ch_psi : 35.02s CPU 35.91s WALL ( 41028 calls)
|
|
h_psi : 34.79s CPU 35.68s WALL ( 43292 calls)
|
|
last : 1.57s CPU 1.61s WALL ( 41028 calls)
|
|
|
|
h_psi : 34.79s CPU 35.68s WALL ( 43292 calls)
|
|
add_vuspsi : 0.53s CPU 0.54s WALL ( 43292 calls)
|
|
|
|
incdrhoscf : 4.08s CPU 4.18s WALL ( 4366 calls)
|
|
addusdbec : 0.08s CPU 0.08s WALL ( 4930 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
General routines
|
|
calbec : 1.45s CPU 1.50s WALL ( 99508 calls)
|
|
fft : 0.38s CPU 0.41s WALL ( 2517 calls)
|
|
ffts : 0.11s CPU 0.12s WALL ( 744 calls)
|
|
fftw : 37.54s CPU 38.53s WALL ( 379484 calls)
|
|
davcio : 0.21s CPU 0.26s WALL ( 23784 calls)
|
|
write_rec : 0.13s CPU 0.15s WALL ( 158 calls)
|
|
|
|
|
|
PHONON : 49.85s CPU 51.30s WALL
|
|
|
|
|
|
This run was terminated on: 19: 6:14 18Jan2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|