mirror of https://gitlab.com/QEF/q-e.git
1973 lines
71 KiB
Plaintext
1973 lines
71 KiB
Plaintext
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Program PHONON v.7.4 starts on 2May2025 at 10:51: 1
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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124064 MiB available memory on the printing compute node when the environment starts
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Reading input from ph.in
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Reading xml data from directory:
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./si.save/
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 295 295 97 3287 3287 645
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Using Slab Decomposition
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Reading collected, re-writing distributed wavefunctions in ./
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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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Number and degeneracy of irreps per q-point
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N xq(1) xq(2) xq(3) N irreps
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1 0.000000000 0.000000000 0.000000000 2
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3 3
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2 -0.333333333 0.333333333 -0.333333333 4
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1 1 2 2
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3 0.000000000 0.666666667 0.000000000 4
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1 1 2 2
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4 0.666666667 -0.000000000 0.666666667 6
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No degeneracy
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Saving dvscf to file. Distribute only q points, not irreducible representations.
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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) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.26200 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 Si 28.0855 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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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
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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_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 6 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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l(5) = 2
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l(6) = 2
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Mode symmetry, O_h (m-3m) 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 - To be done
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Representation 2 3 modes - To be done
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Alpha used in Ewald sum = 0.8000
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PHONON : 0.05s CPU 0.11s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.5 secs av.it.: 6.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.644E-07
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iter # 2 total cpu time : 0.6 secs av.it.: 9.9
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thresh= 6.815E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-08
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iter # 3 total cpu time : 0.8 secs av.it.: 9.7
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thresh= 1.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.772E-09
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iter # 4 total cpu time : 1.0 secs av.it.: 9.7
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thresh= 4.210E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.170E-11
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iter # 5 total cpu time : 1.1 secs av.it.: 10.2
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thresh= 3.421E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-14
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iter # 6 total cpu time : 1.3 secs av.it.: 9.1
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thresh= 1.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.661E-16
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 16.192431906 0.000000000 -0.000000000 )
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( 0.000000000 16.192431906 -0.000000000 )
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( -0.000000000 0.000000000 16.192431906 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Si Mean Z*: -0.30804
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Ex ( -0.30804 0.00000 0.00000 )
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Ey ( 0.00000 -0.30804 -0.00000 )
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Ez ( 0.00000 -0.00000 -0.30804 )
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atom 2 Si Mean Z*: -0.30804
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Ex ( -0.30804 0.00000 0.00000 )
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Ey ( 0.00000 -0.30804 -0.00000 )
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Ez ( -0.00000 -0.00000 -0.30804 )
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Effective charges Sum: Mean: -0.61607
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-0.61607 0.00000 -0.00000
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0.00000 -0.61607 -0.00000
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0.00000 -0.00000 -0.61607
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: 0.00000
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E*x ( -0.00000 0.00000 -0.00000 )
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E*y ( -0.00000 0.00000 -0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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atom 2 Si Mean Z*: -0.00000
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E*x ( 0.00000 -0.00000 0.00000 )
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E*y ( 0.00000 -0.00000 0.00000 )
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E*z ( -0.00000 0.00000 -0.00000 )
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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 : 1.5 secs av.it.: 5.5
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.143E-08
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iter # 2 total cpu time : 1.7 secs av.it.: 10.0
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thresh= 2.673E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.554E-09
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iter # 3 total cpu time : 1.9 secs av.it.: 10.0
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thresh= 3.942E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.885E-11
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iter # 4 total cpu time : 2.1 secs av.it.: 9.8
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thresh= 8.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-13
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iter # 5 total cpu time : 2.2 secs av.it.: 10.1
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thresh= 5.093E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.600E-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 : 2.4 secs av.it.: 5.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.863E-08
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iter # 2 total cpu time : 2.5 secs av.it.: 10.4
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thresh= 2.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.855E-09
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iter # 3 total cpu time : 2.7 secs av.it.: 10.3
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thresh= 4.307E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.481E-11
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iter # 4 total cpu time : 2.9 secs av.it.: 10.5
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thresh= 9.737E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.560E-13
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iter # 5 total cpu time : 3.1 secs av.it.: 10.4
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thresh= 5.060E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-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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( 16.192431906 0.000000000 -0.000000000 )
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( 0.000000000 16.192431906 -0.000000000 )
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( -0.000000000 0.000000000 16.192431906 )
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Effective charges (d Force / dE) in cartesian axis without acoustic sum rule applied (asr)
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atom 1 Si Mean Z*: -0.30804
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Ex ( -0.30804 0.00000 0.00000 )
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Ey ( 0.00000 -0.30804 -0.00000 )
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Ez ( 0.00000 -0.00000 -0.30804 )
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atom 2 Si Mean Z*: -0.30804
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Ex ( -0.30804 0.00000 0.00000 )
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Ey ( 0.00000 -0.30804 -0.00000 )
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Ez ( -0.00000 -0.00000 -0.30804 )
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Effective charges Sum: Mean: -0.61607
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-0.61607 0.00000 -0.00000
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0.00000 -0.61607 -0.00000
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0.00000 -0.00000 -0.61607
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: 0.00000
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E*x ( -0.00000 0.00000 -0.00000 )
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E*y ( -0.00000 0.00000 -0.00000 )
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E*z ( 0.00000 0.00000 0.00000 )
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atom 2 Si Mean Z*: -0.00000
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E*x ( 0.00000 -0.00000 0.00000 )
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E*y ( 0.00000 -0.00000 0.00000 )
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E*z ( -0.00000 0.00000 -0.00000 )
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Effective charges (d P / du) in cartesian axis
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atom 1Si
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Px ( -0.30821 0.00000 -0.00000 )
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Py ( -0.00000 -0.30821 0.00000 )
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Pz ( -0.00000 0.00000 -0.30821 )
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atom 2Si
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Px ( -0.30821 0.00000 -0.00000 )
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Py ( -0.00000 -0.30821 0.00000 )
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Pz ( 0.00000 0.00000 -0.30821 )
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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) = -0.130364 [THz] = -4.348477 [cm-1]
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freq ( 2) = -0.130364 [THz] = -4.348477 [cm-1]
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freq ( 3) = -0.130364 [THz] = -4.348477 [cm-1]
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freq ( 4) = 15.443388 [THz] = 515.135989 [cm-1]
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freq ( 5) = 15.443388 [THz] = 515.135989 [cm-1]
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freq ( 6) = 15.443388 [THz] = 515.135989 [cm-1]
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**************************************************************************
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Mode symmetry, O_h (m-3m) point group:
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freq ( 1- 3) = -4.3 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4- 6) = 515.1 [cm-1] --> T_2g G_25' G_5+ R
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Calculation of q = -0.3333333 0.3333333 -0.3333333
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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 295 295 109 3287 3287 749
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Using Slab Decomposition
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Title:
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.262000 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_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 6 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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l(5) = 2
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l(6) = 2
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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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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si 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: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 2.57 MB
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The potential is recalculated from file :
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./_ph0/si.q_2/si.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 = 11.7
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total cpu time spent up to now is 0.4 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied level (ev): 6.2507
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Writing config to output data dir ./_ph0/si.q_2/si.save/ :
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XML data file
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--
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2620 a.u.
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unit-cell volume = 270.1693 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.26200 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 Si 28.0855 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 = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
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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_r.upf
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MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1528 points, 6 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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l(5) = 2
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l(6) = 2
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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 - To be done
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Representation 2 1 modes - To be done
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Representation 3 2 modes - To be done
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Representation 4 2 modes - To be done
|
|
|
|
|
|
Message from routine init_vloc:
|
|
Interpolation table for Vloc re-allocated
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 3.24s CPU 3.56s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 3.7 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.245E-04
|
|
|
|
iter # 2 total cpu time : 3.8 secs av.it.: 8.6
|
|
thresh= 2.060E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.232E-03
|
|
|
|
iter # 3 total cpu time : 4.0 secs av.it.: 7.1
|
|
thresh= 5.685E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.066E-07
|
|
|
|
iter # 4 total cpu time : 4.1 secs av.it.: 8.7
|
|
thresh= 7.789E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-08
|
|
|
|
iter # 5 total cpu time : 4.3 secs av.it.: 8.7
|
|
thresh= 1.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.453E-10
|
|
|
|
iter # 6 total cpu time : 4.4 secs av.it.: 9.3
|
|
thresh= 1.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.080E-11
|
|
|
|
iter # 7 total cpu time : 4.6 secs av.it.: 8.5
|
|
thresh= 8.414E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-10
|
|
|
|
iter # 8 total cpu time : 4.7 secs av.it.: 7.8
|
|
thresh= 1.021E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.585E-12
|
|
|
|
iter # 9 total cpu time : 4.9 secs av.it.: 8.2
|
|
thresh= 1.893E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-12
|
|
|
|
iter # 10 total cpu time : 5.0 secs av.it.: 8.2
|
|
thresh= 1.277E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.639E-14
|
|
|
|
iter # 11 total cpu time : 5.2 secs av.it.: 8.7
|
|
thresh= 1.625E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.172E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.3 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.245E-04
|
|
|
|
iter # 2 total cpu time : 5.5 secs av.it.: 8.6
|
|
thresh= 2.060E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.232E-03
|
|
|
|
iter # 3 total cpu time : 5.6 secs av.it.: 7.1
|
|
thresh= 5.685E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.067E-07
|
|
|
|
iter # 4 total cpu time : 5.7 secs av.it.: 8.7
|
|
thresh= 7.789E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-08
|
|
|
|
iter # 5 total cpu time : 5.9 secs av.it.: 8.7
|
|
thresh= 1.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-10
|
|
|
|
iter # 6 total cpu time : 6.0 secs av.it.: 9.2
|
|
thresh= 1.280E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-10
|
|
|
|
iter # 7 total cpu time : 6.2 secs av.it.: 8.1
|
|
thresh= 1.338E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-10
|
|
|
|
iter # 8 total cpu time : 6.3 secs av.it.: 8.1
|
|
thresh= 1.025E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.625E-12
|
|
|
|
iter # 9 total cpu time : 6.5 secs av.it.: 8.2
|
|
thresh= 1.904E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.695E-12
|
|
|
|
iter # 10 total cpu time : 6.6 secs av.it.: 8.2
|
|
thresh= 1.302E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.756E-14
|
|
|
|
iter # 11 total cpu time : 6.8 secs av.it.: 8.7
|
|
thresh= 1.660E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.221E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 7.0 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-07
|
|
|
|
iter # 2 total cpu time : 7.4 secs av.it.: 10.4
|
|
thresh= 4.857E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-08
|
|
|
|
iter # 3 total cpu time : 7.7 secs av.it.: 10.2
|
|
thresh= 1.256E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.686E-10
|
|
|
|
iter # 4 total cpu time : 8.0 secs av.it.: 10.4
|
|
thresh= 1.639E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-12
|
|
|
|
iter # 5 total cpu time : 8.4 secs av.it.: 10.4
|
|
thresh= 1.553E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.186E-14
|
|
|
|
iter # 6 total cpu time : 8.7 secs av.it.: 10.4
|
|
thresh= 2.861E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.0 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-07
|
|
|
|
iter # 2 total cpu time : 9.3 secs av.it.: 10.3
|
|
thresh= 4.856E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-08
|
|
|
|
iter # 3 total cpu time : 9.6 secs av.it.: 10.1
|
|
thresh= 1.255E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.688E-10
|
|
|
|
iter # 4 total cpu time : 10.0 secs av.it.: 10.2
|
|
thresh= 1.639E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.410E-12
|
|
|
|
iter # 5 total cpu time : 10.3 secs av.it.: 10.3
|
|
thresh= 1.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.195E-14
|
|
|
|
iter # 6 total cpu time : 10.7 secs av.it.: 10.3
|
|
thresh= 2.863E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.189E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 8
|
|
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
|
|
5 0.333333333 -0.333333333 0.333333333
|
|
6 -0.333333333 -0.333333333 -0.333333333
|
|
7 0.333333333 -0.333333333 -0.333333333
|
|
8 -0.333333333 -0.333333333 0.333333333
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( -0.333333333 0.333333333 -0.333333333 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 3.056539 [THz] = 101.955150 [cm-1]
|
|
freq ( 2) = 3.056539 [THz] = 101.955150 [cm-1]
|
|
freq ( 3) = 8.771788 [THz] = 292.595347 [cm-1]
|
|
freq ( 4) = 13.893901 [THz] = 463.450667 [cm-1]
|
|
freq ( 5) = 14.770711 [THz] = 492.697893 [cm-1]
|
|
freq ( 6) = 14.770711 [THz] = 492.697893 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1- 2) = 102.0 [cm-1] --> E L_3
|
|
freq ( 3- 3) = 292.6 [cm-1] --> A_1 L_1
|
|
freq ( 4- 4) = 463.5 [cm-1] --> A_1 L_1
|
|
freq ( 5- 6) = 492.7 [cm-1] --> E L_3
|
|
|
|
Calculation of q = 0.0000000 0.6666667 0.0000000
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 109 3287 3287 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
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= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 10.262000 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_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 96
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
|
|
k( 2) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 3) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0370370
|
|
k( 4) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0000000
|
|
k( 5) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370
|
|
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
|
|
k( 8) = ( 0.5000000 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593
|
|
k( 10) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000
|
|
k( 11) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.0370370
|
|
k( 12) = ( -0.1666667 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 13) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.0370370
|
|
k( 14) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0000000
|
|
k( 15) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.0370370
|
|
k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 17) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0370370
|
|
k( 18) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0000000
|
|
k( 19) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0092593
|
|
k( 20) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0000000
|
|
k( 21) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.0370370
|
|
k( 22) = ( 0.8333333 0.5000000 0.8333333), wk = 0.0000000
|
|
k( 23) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.0370370
|
|
k( 24) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0092593
|
|
k( 26) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 27) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.0370370
|
|
k( 28) = ( 0.6666667 0.3333333 1.0000000), wk = 0.0000000
|
|
k( 29) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.0740741
|
|
k( 30) = ( 0.5000000 0.5000000 0.8333333), wk = 0.0000000
|
|
k( 31) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.0370370
|
|
k( 32) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
|
|
k( 33) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0370370
|
|
k( 34) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0000000
|
|
k( 35) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 37) = ( -0.3333333 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 38) = ( -0.3333333 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 39) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0092593
|
|
k( 40) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0000000
|
|
k( 41) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0740741
|
|
k( 42) = ( -0.5000000 0.8333333 -0.1666667), wk = 0.0000000
|
|
k( 43) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370
|
|
k( 44) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0000000
|
|
k( 45) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0740741
|
|
k( 46) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0000000
|
|
k( 47) = ( 0.3333333 -0.6666667 0.6666667), wk = 0.0740741
|
|
k( 48) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0000000
|
|
k( 49) = ( -0.6666667 0.3333333 -0.6666667), wk = 0.0370370
|
|
k( 50) = ( -0.6666667 1.0000000 -0.6666667), wk = 0.0000000
|
|
k( 51) = ( -0.6666667 0.6666667 -0.3333333), wk = 0.0740741
|
|
k( 52) = ( -0.6666667 1.3333333 -0.3333333), wk = 0.0000000
|
|
k( 53) = ( 0.1666667 -0.5000000 0.5000000), wk = 0.0740741
|
|
k( 54) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0000000
|
|
k( 55) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0370370
|
|
k( 56) = ( -0.5000000 0.8333333 -0.5000000), wk = 0.0000000
|
|
k( 57) = ( -0.5000000 0.5000000 -0.1666667), wk = 0.0740741
|
|
k( 58) = ( -0.5000000 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 59) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370
|
|
k( 60) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0000000
|
|
k( 61) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0370370
|
|
k( 62) = ( -0.3333333 1.0000000 -0.0000000), wk = 0.0000000
|
|
k( 63) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0370370
|
|
k( 64) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 65) = ( 0.0000000 -0.6666667 0.0000000), wk = 0.0092593
|
|
k( 66) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 67) = ( 0.1666667 -0.8333333 0.8333333), wk = 0.0740741
|
|
k( 68) = ( 0.1666667 -0.1666667 0.8333333), wk = 0.0000000
|
|
k( 69) = ( -0.8333333 0.1666667 -0.8333333), wk = 0.0370370
|
|
k( 70) = ( -0.8333333 0.8333333 -0.8333333), wk = 0.0000000
|
|
k( 71) = ( -0.8333333 0.8333333 -0.1666667), wk = 0.0740741
|
|
k( 72) = ( -0.8333333 1.5000000 -0.1666667), wk = 0.0000000
|
|
k( 73) = ( 0.0000000 -0.6666667 0.6666667), wk = 0.0370370
|
|
k( 74) = ( 0.0000000 -0.0000000 0.6666667), wk = 0.0000000
|
|
k( 75) = ( -0.6666667 0.6666667 0.0000000), wk = 0.0370370
|
|
k( 76) = ( -0.6666667 1.3333333 0.0000000), wk = 0.0000000
|
|
k( 77) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0185185
|
|
k( 78) = ( 1.0000000 0.6666667 0.0000000), wk = 0.0000000
|
|
k( 79) = ( 0.3333333 -1.0000000 0.6666667), wk = 0.0740741
|
|
k( 80) = ( 0.3333333 -0.3333333 0.6666667), wk = 0.0000000
|
|
k( 81) = ( -1.0000000 0.3333333 -0.6666667), wk = 0.0370370
|
|
k( 82) = ( -1.0000000 1.0000000 -0.6666667), wk = 0.0000000
|
|
k( 83) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0370370
|
|
k( 84) = ( 1.0000000 1.3333333 -0.3333333), wk = 0.0000000
|
|
k( 85) = ( -1.0000000 -0.6666667 -0.3333333), wk = 0.0370370
|
|
k( 86) = ( -1.0000000 0.0000000 -0.3333333), wk = 0.0000000
|
|
k( 87) = ( 0.1666667 -0.8333333 0.5000000), wk = 0.0740741
|
|
k( 88) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.0000000
|
|
k( 89) = ( 0.8333333 0.5000000 -0.1666667), wk = 0.0740741
|
|
k( 90) = ( 0.8333333 1.1666667 -0.1666667), wk = 0.0000000
|
|
k( 91) = ( 1.0000000 0.0000000 -0.3333333), wk = 0.0370370
|
|
k( 92) = ( 1.0000000 0.6666667 -0.3333333), wk = 0.0000000
|
|
k( 93) = ( 0.0000000 -0.3333333 -1.0000000), wk = 0.0185185
|
|
k( 94) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0000000
|
|
k( 95) = ( 0.0000000 0.3333333 -1.0000000), wk = 0.0185185
|
|
k( 96) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 2.57 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/si.q_3/si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.6
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7265 6.2507 6.2507 6.2507
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958
|
|
|
|
k =-0.1667 0.8333-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406
|
|
|
|
k = 0.5000 0.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k =-0.1667 1.1667-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k = 0.6667 0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3955 -0.7358 5.0406 5.0406
|
|
|
|
k = 0.3333-0.0000 0.3333 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k = 0.3333 0.6667 0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k = 0.8333 0.5000 0.8333 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 0.6667 0.3333 1.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.5000 0.5000 0.8333 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k =-0.3333-0.3333 0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k = 0.1667-0.1667 0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958
|
|
|
|
k = 0.1667 0.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k = 0.3333-0.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-4.3499 0.9010 5.2407 5.2407
|
|
|
|
k =-0.3333 0.0000 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k =-0.3333 0.6667 0.0000 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k =-0.5000 0.1667-0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k =-0.5000 0.8333-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.1667-0.5000 0.1667 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k = 0.1667 0.1667 0.1667 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k = 0.1667 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k = 0.3333-0.6667 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k = 0.3333 0.0000 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k =-0.6667 0.3333-0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k =-0.6667 1.0000-0.6667 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k =-0.6667 0.6667-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k =-0.6667 1.3333-0.3333 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k = 0.1667-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k = 0.1667 0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k =-0.5000 0.1667-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k =-0.5000 0.8333-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k =-0.5000 0.5000-0.1667 ( 410 PWs) bands (ev):
|
|
|
|
-3.6209 0.2281 3.1895 4.9425
|
|
|
|
k =-0.5000 1.1667-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.0000-0.3333 0.3333 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k =-0.3333 0.3333-0.0000 ( 397 PWs) bands (ev):
|
|
|
|
-4.7770 2.5203 3.8261 5.6797
|
|
|
|
k =-0.3333 1.0000-0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k = 0.0000-0.6667 0.0000 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7265 6.2507 6.2507 6.2507
|
|
|
|
k = 0.1667-0.8333 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k = 0.1667-0.1667 0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k =-0.8333 0.1667-0.8333 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k =-0.8333 0.8333-0.8333 ( 396 PWs) bands (ev):
|
|
|
|
-5.3650 3.8583 5.7958 5.7958
|
|
|
|
k =-0.8333 0.8333-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k =-0.8333 1.5000-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.0000-0.6667 0.6667 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k = 0.0000-0.0000 0.6667 ( 419 PWs) bands (ev):
|
|
|
|
-3.8229 1.2248 3.8184 3.8184
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k =-0.6667 1.3333 0.0000 ( 403 PWs) bands (ev):
|
|
|
|
-2.4623 -0.5355 1.8226 4.1251
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826
|
|
|
|
k = 1.0000 0.6667 0.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 0.3333-1.0000 0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 0.3333-0.3333 0.6667 ( 409 PWs) bands (ev):
|
|
|
|
-3.2359 -0.3714 3.4605 4.4618
|
|
|
|
k =-1.0000 0.3333-0.6667 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k =-1.0000 1.0000-0.6667 ( 399 PWs) bands (ev):
|
|
|
|
-5.2423 4.2034 5.0483 5.0483
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 1.0000 1.3333-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k =-1.0000-0.6667-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k =-1.0000 0.0000-0.3333 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 0.1667-0.8333 0.5000 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 405 PWs) bands (ev):
|
|
|
|
-4.4274 1.8000 4.2464 4.4922
|
|
|
|
k = 0.8333 0.5000-0.1667 ( 406 PWs) bands (ev):
|
|
|
|
-2.4527 -0.6083 2.2261 3.4752
|
|
|
|
k = 0.8333 1.1667-0.1667 ( 411 PWs) bands (ev):
|
|
|
|
-2.6590 -0.3305 2.6037 3.6814
|
|
|
|
k = 1.0000 0.0000-0.3333 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 407 PWs) bands (ev):
|
|
|
|
-3.4377 0.5912 2.6666 3.9428
|
|
|
|
k = 0.0000-0.3333-1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 406 PWs) bands (ev):
|
|
|
|
-1.4624 -1.4624 2.5908 2.5908
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5824 -1.5824 3.3826 3.3826
|
|
|
|
highest occupied level (ev): 6.2507
|
|
|
|
Writing config to output data dir ./_ph0/si.q_3/si.save/ :
|
|
XML data file
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.26200 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 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.6666667 0.0000000 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 96
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 2 modes - To be done
|
|
|
|
Representation 4 2 modes - To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 10.31s CPU 11.10s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.2 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.281E-04
|
|
|
|
iter # 2 total cpu time : 11.4 secs av.it.: 8.3
|
|
thresh= 2.069E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.531E-03
|
|
|
|
iter # 3 total cpu time : 11.5 secs av.it.: 7.2
|
|
thresh= 5.031E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.319E-08
|
|
|
|
iter # 4 total cpu time : 11.6 secs av.it.: 8.8
|
|
thresh= 1.148E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.258E-10
|
|
|
|
iter # 5 total cpu time : 11.8 secs av.it.: 8.7
|
|
thresh= 2.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.268E-11
|
|
|
|
iter # 6 total cpu time : 11.9 secs av.it.: 8.7
|
|
thresh= 5.716E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.156E-13
|
|
|
|
iter # 7 total cpu time : 12.0 secs av.it.: 8.7
|
|
thresh= 5.617E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-14
|
|
|
|
iter # 8 total cpu time : 12.1 secs av.it.: 8.2
|
|
thresh= 1.516E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.057E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.3 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.799E-06
|
|
|
|
iter # 2 total cpu time : 12.4 secs av.it.: 8.8
|
|
thresh= 2.408E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-06
|
|
|
|
iter # 3 total cpu time : 12.5 secs av.it.: 8.5
|
|
thresh= 1.538E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.420E-09
|
|
|
|
iter # 4 total cpu time : 12.7 secs av.it.: 8.6
|
|
thresh= 5.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-10
|
|
|
|
iter # 5 total cpu time : 12.8 secs av.it.: 8.6
|
|
thresh= 1.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.053E-12
|
|
|
|
iter # 6 total cpu time : 12.9 secs av.it.: 8.8
|
|
thresh= 1.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-14
|
|
|
|
iter # 7 total cpu time : 13.0 secs av.it.: 8.5
|
|
thresh= 1.708E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.582E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.3 secs av.it.: 5.9
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.184E-07
|
|
|
|
iter # 2 total cpu time : 13.6 secs av.it.: 10.1
|
|
thresh= 9.047E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-07
|
|
|
|
iter # 3 total cpu time : 13.8 secs av.it.: 9.6
|
|
thresh= 4.120E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.246E-10
|
|
|
|
iter # 4 total cpu time : 14.1 secs av.it.: 10.0
|
|
thresh= 2.061E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-12
|
|
|
|
iter # 5 total cpu time : 14.4 secs av.it.: 10.0
|
|
thresh= 1.112E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.100E-14
|
|
|
|
iter # 6 total cpu time : 14.7 secs av.it.: 10.0
|
|
thresh= 2.025E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.533E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 14.9 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.303E-07
|
|
|
|
iter # 2 total cpu time : 15.2 secs av.it.: 10.0
|
|
thresh= 7.282E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-07
|
|
|
|
iter # 3 total cpu time : 15.5 secs av.it.: 9.6
|
|
thresh= 3.302E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.782E-10
|
|
|
|
iter # 4 total cpu time : 15.8 secs av.it.: 10.0
|
|
thresh= 1.945E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-12
|
|
|
|
iter # 5 total cpu time : 16.0 secs av.it.: 10.0
|
|
thresh= 1.128E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.929E-14
|
|
|
|
iter # 6 total cpu time : 16.3 secs av.it.: 9.9
|
|
thresh= 1.711E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.974E-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 -0.666666667 0.000000000 0.000000000
|
|
3 0.000000000 -0.666666667 0.000000000
|
|
4 0.000000000 0.000000000 0.666666667
|
|
5 0.000000000 0.000000000 -0.666666667
|
|
6 0.666666667 0.000000000 0.000000000
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.666666667 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.084461 [THz] = 136.242966 [cm-1]
|
|
freq ( 2) = 4.084461 [THz] = 136.242966 [cm-1]
|
|
freq ( 3) = 9.203629 [THz] = 307.000027 [cm-1]
|
|
freq ( 4) = 13.992132 [THz] = 466.727287 [cm-1]
|
|
freq ( 5) = 13.992132 [THz] = 466.727287 [cm-1]
|
|
freq ( 6) = 14.207140 [THz] = 473.899181 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1- 2) = 136.2 [cm-1] --> E G_5 D_5
|
|
freq ( 3- 3) = 307.0 [cm-1] --> A_1 G_1 D_1
|
|
freq ( 4- 5) = 466.7 [cm-1] --> E G_5 D_5
|
|
freq ( 6- 6) = 473.9 [cm-1] --> B_2 G_4 D_2'
|
|
|
|
Calculation of q = 0.6666667 -0.0000000 0.6666667
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 295 295 121 3287 3287 893
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
Title:
|
|
--
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
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= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 10.262000 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_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
atomic species valence mass pseudopotential
|
|
Si 4.00 28.08550 Si( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si 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: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 2.59 MB
|
|
|
|
The potential is recalculated from file :
|
|
./_ph0/si.q_4/si.save/charge-density
|
|
|
|
Starting wfcs are 8 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 11.6
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): 6.2507
|
|
|
|
Writing config to output data dir ./_ph0/si.q_4/si.save/ :
|
|
XML data file
|
|
|
|
--
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 10.2620 a.u.
|
|
unit-cell volume = 270.1693 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 20.0000 Ry
|
|
charge density cut-off = 80.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
|
|
celldm(1)= 10.26200 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 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.6666667 -0.0000000 0.6666667 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 213.3999 ( 3287 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 150
|
|
|
|
PseudoPot. # 1 for Si read from file:
|
|
./Si_r.upf
|
|
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
|
|
Pseudo is Norm-conserving + core correction, Zval = 4.0
|
|
Generated using ONCVPSP code by D. R. Hamann
|
|
Using radial grid of 1528 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes - To be done
|
|
|
|
Representation 2 1 modes - To be done
|
|
|
|
Representation 3 1 modes - To be done
|
|
|
|
Representation 4 1 modes - To be done
|
|
|
|
Representation 5 1 modes - To be done
|
|
|
|
Representation 6 1 modes - To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 0.8000
|
|
PHONON : 15.81s CPU 16.98s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.2 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.965E-05
|
|
|
|
iter # 2 total cpu time : 17.4 secs av.it.: 9.0
|
|
thresh= 7.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.126E-05
|
|
|
|
iter # 3 total cpu time : 17.6 secs av.it.: 8.2
|
|
thresh= 9.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.075E-08
|
|
|
|
iter # 4 total cpu time : 17.8 secs av.it.: 8.8
|
|
thresh= 2.660E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.637E-09
|
|
|
|
iter # 5 total cpu time : 18.0 secs av.it.: 8.9
|
|
thresh= 5.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-11
|
|
|
|
iter # 6 total cpu time : 18.2 secs av.it.: 9.0
|
|
thresh= 4.453E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-13
|
|
|
|
iter # 7 total cpu time : 18.4 secs av.it.: 9.1
|
|
thresh= 5.264E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.165E-14
|
|
|
|
iter # 8 total cpu time : 18.6 secs av.it.: 8.9
|
|
thresh= 2.483E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-14
|
|
|
|
iter # 9 total cpu time : 18.8 secs av.it.: 8.7
|
|
thresh= 1.223E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.449E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 19.0 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.441E-05
|
|
|
|
iter # 2 total cpu time : 19.2 secs av.it.: 9.1
|
|
thresh= 5.866E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.199E-05
|
|
|
|
iter # 3 total cpu time : 19.4 secs av.it.: 8.5
|
|
thresh= 6.480E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.064E-07
|
|
|
|
iter # 4 total cpu time : 19.6 secs av.it.: 8.5
|
|
thresh= 8.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.195E-09
|
|
|
|
iter # 5 total cpu time : 19.8 secs av.it.: 8.9
|
|
thresh= 4.685E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-11
|
|
|
|
iter # 6 total cpu time : 20.0 secs av.it.: 8.7
|
|
thresh= 5.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.874E-13
|
|
|
|
iter # 7 total cpu time : 20.2 secs av.it.: 9.0
|
|
thresh= 6.224E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.268E-13
|
|
|
|
iter # 8 total cpu time : 20.4 secs av.it.: 8.4
|
|
thresh= 3.561E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-14
|
|
|
|
iter # 9 total cpu time : 20.6 secs av.it.: 8.8
|
|
thresh= 1.295E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.491E-16
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.7 secs av.it.: 5.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.140E-06
|
|
|
|
iter # 2 total cpu time : 20.9 secs av.it.: 8.8
|
|
thresh= 2.035E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.201E-07
|
|
|
|
iter # 3 total cpu time : 21.1 secs av.it.: 8.6
|
|
thresh= 8.486E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-09
|
|
|
|
iter # 4 total cpu time : 21.3 secs av.it.: 8.6
|
|
thresh= 4.158E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.106E-12
|
|
|
|
iter # 5 total cpu time : 21.5 secs av.it.: 8.5
|
|
thresh= 1.762E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-13
|
|
|
|
iter # 6 total cpu time : 21.7 secs av.it.: 8.5
|
|
thresh= 3.923E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.553E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 21.9 secs av.it.: 5.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.823E-08
|
|
|
|
iter # 2 total cpu time : 22.1 secs av.it.: 8.7
|
|
thresh= 2.970E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.913E-09
|
|
|
|
iter # 3 total cpu time : 22.3 secs av.it.: 8.8
|
|
thresh= 7.009E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-11
|
|
|
|
iter # 4 total cpu time : 22.5 secs av.it.: 8.6
|
|
thresh= 5.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.032E-13
|
|
|
|
iter # 5 total cpu time : 22.7 secs av.it.: 8.7
|
|
thresh= 8.962E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14
|
|
|
|
iter # 6 total cpu time : 22.9 secs av.it.: 8.8
|
|
thresh= 1.046E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.263E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 23.1 secs av.it.: 6.1
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.918E-05
|
|
|
|
iter # 2 total cpu time : 23.3 secs av.it.: 9.2
|
|
thresh= 4.379E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-05
|
|
|
|
iter # 3 total cpu time : 23.5 secs av.it.: 8.5
|
|
thresh= 4.817E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.763E-09
|
|
|
|
iter # 4 total cpu time : 23.7 secs av.it.: 9.0
|
|
thresh= 8.811E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.591E-10
|
|
|
|
iter # 5 total cpu time : 23.9 secs av.it.: 9.1
|
|
thresh= 1.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-12
|
|
|
|
iter # 6 total cpu time : 24.1 secs av.it.: 9.1
|
|
thresh= 1.732E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.399E-14
|
|
|
|
iter # 7 total cpu time : 24.3 secs av.it.: 9.0
|
|
thresh= 2.720E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.436E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 24.5 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.703E-06
|
|
|
|
iter # 2 total cpu time : 24.7 secs av.it.: 9.2
|
|
thresh= 2.950E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-05
|
|
|
|
iter # 3 total cpu time : 24.9 secs av.it.: 8.5
|
|
thresh= 3.275E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-09
|
|
|
|
iter # 4 total cpu time : 25.1 secs av.it.: 9.2
|
|
thresh= 5.652E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-10
|
|
|
|
iter # 5 total cpu time : 25.3 secs av.it.: 9.2
|
|
thresh= 1.424E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-12
|
|
|
|
iter # 6 total cpu time : 25.5 secs av.it.: 9.2
|
|
thresh= 1.722E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.291E-14
|
|
|
|
iter # 7 total cpu time : 25.7 secs av.it.: 9.0
|
|
thresh= 2.071E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-15
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
Number of q in the star = 12
|
|
List of q in the star:
|
|
1 0.666666667 0.000000000 0.666666667
|
|
2 0.666666667 0.000000000 -0.666666667
|
|
3 -0.666666667 0.000000000 -0.666666667
|
|
4 -0.666666667 0.000000000 0.666666667
|
|
5 0.000000000 -0.666666667 0.666666667
|
|
6 -0.666666667 0.666666667 0.000000000
|
|
7 -0.666666667 -0.666666667 0.000000000
|
|
8 0.666666667 0.666666667 0.000000000
|
|
9 0.666666667 -0.666666667 0.000000000
|
|
10 0.000000000 0.666666667 0.666666667
|
|
11 0.000000000 0.666666667 -0.666666667
|
|
12 0.000000000 -0.666666667 -0.666666667
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.666666667 -0.000000000 0.666666667 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 4.297963 [THz] = 143.364615 [cm-1]
|
|
freq ( 2) = 6.525300 [THz] = 217.660572 [cm-1]
|
|
freq ( 3) = 10.152982 [THz] = 338.667015 [cm-1]
|
|
freq ( 4) = 11.379486 [THz] = 379.578797 [cm-1]
|
|
freq ( 5) = 13.955815 [THz] = 465.515885 [cm-1]
|
|
freq ( 6) = 14.508205 [THz] = 483.941637 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1- 1) = 143.4 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2- 2) = 217.7 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 3- 3) = 338.7 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 4- 4) = 379.6 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5- 5) = 465.5 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 6- 6) = 483.9 [cm-1] --> A_1 D_1 S_1
|
|
|
|
init_run : 0.03s CPU 0.04s WALL ( 3 calls)
|
|
electrons : 1.30s CPU 1.36s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.30s CPU 1.36s WALL ( 3 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.41s CPU 0.44s WALL ( 9396 calls)
|
|
cegterg : 1.05s CPU 1.09s WALL ( 358 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.08s CPU 0.09s WALL ( 4516 calls)
|
|
h_psi : 16.53s CPU 17.37s WALL ( 93138 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 4158 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.86s CPU 0.91s WALL ( 93138 calls)
|
|
vloc_psi : 14.58s CPU 15.33s WALL ( 93138 calls)
|
|
0.00s GPU ( 93138 calls)
|
|
add_vuspsi : 0.78s CPU 0.82s WALL ( 93138 calls)
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 0.90s WALL ( 99816 calls)
|
|
fft : 0.06s CPU 0.06s WALL ( 3383 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 1362 calls)
|
|
fftw : 12.76s CPU 13.42s WALL ( 801526 calls)
|
|
davcio : 0.20s CPU 0.36s WALL ( 43673 calls)
|
|
|
|
Parallel routines
|
|
|
|
PHONON : 24.04s CPU 25.75s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.03s CPU 0.04s WALL ( 4 calls)
|
|
phq_init : 0.07s CPU 0.09s WALL ( 4 calls)
|
|
|
|
phq_init : 0.07s CPU 0.09s WALL ( 4 calls)
|
|
set_drhoc : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
init_vloc : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
init_us_1 : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
init_us_2 : 0.41s CPU 0.44s WALL ( 9396 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.06s WALL ( 4 calls)
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
dynmatcc : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
phqscf : 21.35s CPU 22.78s WALL ( 4 calls)
|
|
dynmatrix : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phqscf : 21.35s CPU 22.78s WALL ( 4 calls)
|
|
solve_linter : 21.21s CPU 22.58s WALL ( 16 calls)
|
|
dfpt_kernel : 21.62s CPU 23.04s WALL ( 17 calls)
|
|
sth_kernel : 20.92s CPU 22.07s WALL ( 121 calls)
|
|
h_prec : 0.02s CPU 0.02s WALL ( 6804 calls)
|
|
apply_dpot_b : 1.41s CPU 1.50s WALL ( 7298 calls)
|
|
ortho : 0.05s CPU 0.05s WALL ( 8564 calls)
|
|
cgsolve : 17.27s CPU 18.16s WALL ( 8564 calls)
|
|
incdrhoscf : 1.88s CPU 1.98s WALL ( 8516 calls)
|
|
0.00s GPU ( 8516 calls)
|
|
dv_of_drho : 0.10s CPU 0.11s WALL ( 177 calls)
|
|
mix_pot : 0.04s CPU 0.17s WALL ( 121 calls)
|
|
drhodv : 0.13s CPU 0.14s WALL ( 16 calls)
|
|
psymdvscf : 0.53s CPU 0.54s WALL ( 121 calls)
|
|
com_dvloc : 0.11s CPU 0.12s WALL ( 1362 calls)
|
|
0.00s GPU ( 1362 calls)
|
|
addcore : 0.01s CPU 0.01s WALL ( 288 calls)
|
|
0.00s GPU ( 288 calls)
|
|
|
|
dvqpsi_us : 0.49s CPU 0.50s WALL ( 1266 calls)
|
|
0.00s GPU ( 1266 calls)
|
|
dvqpsi_us_on : 0.13s CPU 0.13s WALL ( 1266 calls)
|
|
|
|
add_vuspsi : 0.78s CPU 0.82s WALL ( 93138 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 0.85s CPU 0.90s WALL ( 99816 calls)
|
|
fft : 0.06s CPU 0.06s WALL ( 3383 calls)
|
|
ffts : 0.03s CPU 0.03s WALL ( 1362 calls)
|
|
fftw : 12.76s CPU 13.42s WALL ( 801526 calls)
|
|
davcio : 0.20s CPU 0.36s WALL ( 43673 calls)
|
|
write_rec : 0.03s CPU 0.19s WALL ( 137 calls)
|
|
|
|
Additional routines
|
|
ch_psi : 16.68s CPU 17.53s WALL ( 88264 calls)
|
|
last : 0.78s CPU 0.82s WALL ( 88264 calls)
|
|
Hesh : 0.11s CPU 0.12s WALL ( 88264 calls)
|
|
ch_psi_all_k : 0.55s CPU 0.58s WALL ( 88264 calls)
|
|
0.00s GPU ( 88264 calls)
|
|
h_psi_bgrp : 16.60s CPU 17.44s WALL ( 93138 calls)
|
|
h_psi : 16.53s CPU 17.37s WALL ( 93138 calls)
|
|
h_psi:pot : 16.38s CPU 17.20s WALL ( 93138 calls)
|
|
h_psi:calbec : 0.86s CPU 0.91s WALL ( 93138 calls)
|
|
s_psi_bgrp : 0.14s CPU 0.15s WALL ( 185092 calls)
|
|
|
|
|
|
PHONON : 24.04s CPU 25.75s WALL
|
|
|
|
|
|
This run was terminated on: 10:51:27 2May2025
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|