mirror of https://gitlab.com/QEF/q-e.git
1911 lines
70 KiB
Plaintext
1911 lines
70 KiB
Plaintext
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Program PHONON v.6.5 starts on 14Apr2020 at 17:36:19
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Fft bands division: nmany = 1
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Reading xml data from directory:
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/group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.UPF: wavefunction(s) 3d renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 91 91 30 1160 1160 222
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Max 92 92 31 1162 1162 225
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Sum 367 367 121 4645 4645 893
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Reading collected, re-writing distributed wavefunctions
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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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phonons of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (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 = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 6.64000 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 C 12.0108 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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49 Sym.Ops. (with q -> -q+G )
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G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 16
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PseudoPot. # 1 for C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, 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 -T_2g G_25' G_5+ To be done
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Representation 2 3 modes -T_1u G_15 G_4- To be done
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Alpha used in Ewald sum = 2.5000
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PHONON : 0.15s CPU 0.16s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 1.0 secs av.it.: 5.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.227E-08
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iter # 2 total cpu time : 1.4 secs av.it.: 9.1
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thresh= 1.796E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.492E-10
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iter # 3 total cpu time : 1.8 secs av.it.: 9.2
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thresh= 1.869E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.701E-11
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iter # 4 total cpu time : 2.3 secs av.it.: 9.4
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thresh= 4.124E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-14
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iter # 5 total cpu time : 2.7 secs av.it.: 9.1
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thresh= 1.621E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.969E-18
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 5.987347331 -0.000000000 0.000000000 )
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( -0.000000000 5.987347331 -0.000000000 )
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( 0.000000000 -0.000000000 5.987347331 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( -0.05335 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.05335 -0.00000 )
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Ez ( -0.00000 0.00000 -0.05335 )
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atom 2 C
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Ex ( -0.05335 -0.00000 0.00000 )
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Ey ( -0.00000 -0.05335 0.00000 )
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Ez ( 0.00000 0.00000 -0.05335 )
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Representation # 1 modes # 1 2 3
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Self-consistent Calculation
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iter # 1 total cpu time : 3.1 secs av.it.: 6.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.913E-07
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iter # 2 total cpu time : 3.5 secs av.it.: 9.1
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thresh= 7.690E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.520E-09
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iter # 3 total cpu time : 4.0 secs av.it.: 9.0
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thresh= 3.899E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.327E-11
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iter # 4 total cpu time : 4.4 secs av.it.: 8.5
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thresh= 4.823E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.025E-14
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iter # 5 total cpu time : 4.8 secs av.it.: 9.2
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thresh= 1.739E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.880E-17
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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 : 5.2 secs av.it.: 6.3
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.830E-07
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iter # 2 total cpu time : 5.6 secs av.it.: 9.6
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thresh= 6.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.887E-10
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iter # 3 total cpu time : 6.0 secs av.it.: 8.7
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thresh= 1.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.338E-11
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iter # 4 total cpu time : 6.5 secs av.it.: 8.8
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thresh= 5.777E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-14
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iter # 5 total cpu time : 6.9 secs av.it.: 9.7
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thresh= 1.515E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.826E-18
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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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( 5.987347331 -0.000000000 0.000000000 )
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( -0.000000000 5.987347331 -0.000000000 )
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( 0.000000000 -0.000000000 5.987347331 )
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Effective charges (d Force / dE) in cartesian axis
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atom 1 C
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Ex ( -0.05335 -0.00000 -0.00000 )
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Ey ( -0.00000 -0.05335 -0.00000 )
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Ez ( -0.00000 0.00000 -0.05335 )
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atom 2 C
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Ex ( -0.05335 -0.00000 0.00000 )
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Ey ( -0.00000 -0.05335 0.00000 )
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Ez ( 0.00000 0.00000 -0.05335 )
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Effective charges (d P / du) in cartesian axis
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atom 1 C
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Px ( -0.05335 0.00000 -0.00000 )
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Py ( -0.00000 -0.05335 0.00000 )
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Pz ( 0.00000 0.00000 -0.05335 )
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atom 2 C
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Px ( -0.05335 0.00000 0.00000 )
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Py ( 0.00000 -0.05335 0.00000 )
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Pz ( 0.00000 0.00000 -0.05335 )
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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) = 0.144189 [THz] = 4.809642 [cm-1]
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freq ( 2) = 0.144189 [THz] = 4.809642 [cm-1]
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freq ( 3) = 0.144189 [THz] = 4.809642 [cm-1]
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freq ( 4) = 40.109182 [THz] = 1337.898303 [cm-1]
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freq ( 5) = 40.109182 [THz] = 1337.898303 [cm-1]
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freq ( 6) = 40.109182 [THz] = 1337.898303 [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) = 4.8 [cm-1] --> T_1u G_15 G_4- I
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freq ( 4- 6) = 1337.9 [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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 91 91 34 1161 1161 259
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Max 92 92 35 1162 1162 260
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Sum 367 367 139 4645 4645 1037
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Title:
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phonons of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (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 = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 6.640000 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 C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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C 4.00 12.01078 C ( 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 112
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 0.62 MB
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Estimated total dynamical RAM > 2.46 MB
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The potential is recalculated from file :
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/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_2/diam.save/charge-density
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Starting wfcs are 18 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 = 9.1
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total cpu time spent up to now is 1.2 secs
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End of band structure calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied level (ev): 13.8192
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Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_2/diam.save/
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phonons of diamond on a coarse 333 grid
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bravais-lattice index = 2
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lattice parameter (alat) = 6.6400 a.u.
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unit-cell volume = 73.1887 (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 = 60.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-16
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 6.64000 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 C 12.0108 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0108 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( -0.3333333 0.3333333 -0.3333333 )
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6 Sym.Ops. (no q -> -q+G )
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G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
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number of k points= 112
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PseudoPot. # 1 for C read from file:
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/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 461 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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Mode symmetry, C_3v (3m) point group:
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 1 modes -A_1 L_1 To be done
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Representation 2 1 modes -A_1 L_1 To be done
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Representation 3 2 modes -E L_3 To be done
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Representation 4 2 modes -E L_3 To be done
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Alpha used in Ewald sum = 2.5000
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PHONON : 7.73s CPU 8.19s WALL
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Representation # 1 mode # 1
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Self-consistent Calculation
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iter # 1 total cpu time : 8.6 secs av.it.: 6.7
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-03
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iter # 2 total cpu time : 9.0 secs av.it.: 7.9
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thresh= 3.216E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.306E-03
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iter # 3 total cpu time : 9.4 secs av.it.: 6.9
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thresh= 4.802E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.209E-07
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iter # 4 total cpu time : 9.8 secs av.it.: 8.4
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thresh= 7.880E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-08
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iter # 5 total cpu time : 10.2 secs av.it.: 8.0
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thresh= 1.842E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.179E-10
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iter # 6 total cpu time : 10.6 secs av.it.: 8.5
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thresh= 1.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-11
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iter # 7 total cpu time : 11.0 secs av.it.: 7.9
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thresh= 3.482E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.914E-12
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iter # 8 total cpu time : 11.4 secs av.it.: 7.1
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thresh= 2.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.609E-13
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iter # 9 total cpu time : 11.8 secs av.it.: 8.0
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thresh= 5.108E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.628E-14
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iter # 10 total cpu time : 12.3 secs av.it.: 8.2
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thresh= 2.372E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.656E-14
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iter # 11 total cpu time : 12.7 secs av.it.: 7.8
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thresh= 1.630E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.675E-17
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End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 13.0 secs av.it.: 6.7
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-03
|
|
|
|
iter # 2 total cpu time : 13.5 secs av.it.: 7.9
|
|
thresh= 3.216E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.306E-03
|
|
|
|
iter # 3 total cpu time : 13.8 secs av.it.: 6.9
|
|
thresh= 4.802E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.208E-07
|
|
|
|
iter # 4 total cpu time : 14.3 secs av.it.: 8.4
|
|
thresh= 7.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-08
|
|
|
|
iter # 5 total cpu time : 14.7 secs av.it.: 8.0
|
|
thresh= 1.842E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.184E-10
|
|
|
|
iter # 6 total cpu time : 15.1 secs av.it.: 8.5
|
|
thresh= 1.478E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-11
|
|
|
|
iter # 7 total cpu time : 15.5 secs av.it.: 7.9
|
|
thresh= 3.479E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.866E-12
|
|
|
|
iter # 8 total cpu time : 15.9 secs av.it.: 7.1
|
|
thresh= 2.422E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.644E-13
|
|
|
|
iter # 9 total cpu time : 16.3 secs av.it.: 8.0
|
|
thresh= 5.142E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.667E-14
|
|
|
|
iter # 10 total cpu time : 16.7 secs av.it.: 8.2
|
|
thresh= 2.381E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-14
|
|
|
|
iter # 11 total cpu time : 17.2 secs av.it.: 7.8
|
|
thresh= 1.629E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.787E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 17.9 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-06
|
|
|
|
iter # 2 total cpu time : 18.8 secs av.it.: 9.5
|
|
thresh= 1.219E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.411E-09
|
|
|
|
iter # 3 total cpu time : 19.8 secs av.it.: 9.4
|
|
thresh= 4.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.628E-11
|
|
|
|
iter # 4 total cpu time : 20.7 secs av.it.: 9.0
|
|
thresh= 9.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.807E-12
|
|
|
|
iter # 5 total cpu time : 21.5 secs av.it.: 8.6
|
|
thresh= 1.675E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.411E-15
|
|
|
|
iter # 6 total cpu time : 22.5 secs av.it.: 9.4
|
|
thresh= 9.701E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.113E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 23.2 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.487E-06
|
|
|
|
iter # 2 total cpu time : 24.1 secs av.it.: 9.4
|
|
thresh= 1.219E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.411E-09
|
|
|
|
iter # 3 total cpu time : 25.1 secs av.it.: 9.4
|
|
thresh= 4.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.630E-11
|
|
|
|
iter # 4 total cpu time : 25.9 secs av.it.: 8.9
|
|
thresh= 9.290E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.804E-12
|
|
|
|
iter # 5 total cpu time : 26.8 secs av.it.: 8.6
|
|
thresh= 1.674E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.428E-15
|
|
|
|
iter # 6 total cpu time : 27.7 secs av.it.: 9.4
|
|
thresh= 9.710E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-17
|
|
|
|
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) = 14.840526 [THz] = 495.026676 [cm-1]
|
|
freq ( 2) = 14.840526 [THz] = 495.026676 [cm-1]
|
|
freq ( 3) = 26.758273 [THz] = 892.559912 [cm-1]
|
|
freq ( 4) = 37.841893 [THz] = 1262.269686 [cm-1]
|
|
freq ( 5) = 37.841893 [THz] = 1262.269686 [cm-1]
|
|
freq ( 6) = 39.896458 [THz] = 1330.802601 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_3v (3m) point group:
|
|
|
|
freq ( 1- 2) = 495.0 [cm-1] --> E L_3
|
|
freq ( 3- 3) = 892.6 [cm-1] --> A_1 L_1
|
|
freq ( 4- 5) = 1262.3 [cm-1] --> E L_3
|
|
freq ( 6- 6) = 1330.8 [cm-1] --> A_1 L_1
|
|
|
|
Calculation of q = 0.0000000 0.6666667 0.0000000
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 31 1161 1161 241
|
|
Max 92 92 32 1162 1162 242
|
|
Sum 367 367 127 4645 4645 965
|
|
|
|
|
|
Title:
|
|
phonons of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (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 = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C 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: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.62 MB
|
|
|
|
Estimated total dynamical RAM > 2.47 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 8.9
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev):
|
|
|
|
-7.2599 10.0033 12.7569 12.7569
|
|
|
|
k =-0.1667 0.8333-0.1667 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256
|
|
|
|
k = 0.5000 0.1667 0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862
|
|
|
|
k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k =-0.1667 1.1667-0.1667 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k = 0.6667 0.3333 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 580 PWs) bands (ev):
|
|
|
|
-1.9354 0.0248 10.9256 10.9256
|
|
|
|
k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k = 0.3333 0.6667 0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k = 0.8333 0.5000 0.8333 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 0.6667 0.3333 1.0000 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.5000 0.5000 0.8333 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k =-0.3333-0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k = 0.1667-0.1667 0.1667 ( 570 PWs) bands (ev):
|
|
|
|
-7.2599 10.0033 12.7569 12.7569
|
|
|
|
k = 0.1667 0.5000 0.1667 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k = 0.3333-0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 589 PWs) bands (ev):
|
|
|
|
-4.9272 4.2729 11.4198 11.4198
|
|
|
|
k =-0.3333 0.0000 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k =-0.3333 0.6667 0.0000 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 0.0000-0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k =-0.5000 0.1667-0.1667 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k =-0.5000 0.8333-0.1667 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.1667-0.5000 0.1667 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k = 0.1667 0.1667 0.1667 ( 570 PWs) bands (ev):
|
|
|
|
-7.2599 10.0033 12.7569 12.7569
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k = 0.1667 0.5000 0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k = 0.3333-0.6667 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k = 0.3333 0.0000 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k =-0.6667 0.3333-0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k =-0.6667 1.0000-0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k =-0.6667 0.6667-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k =-0.6667 1.3333-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k = 0.1667-0.5000 0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k = 0.1667 0.1667 0.5000 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k =-0.5000 0.1667-0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k =-0.5000 0.8333-0.5000 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k =-0.5000 0.5000-0.1667 ( 575 PWs) bands (ev):
|
|
|
|
-3.1845 3.0786 8.0211 10.7545
|
|
|
|
k =-0.5000 1.1667-0.1667 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.0000-0.3333 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k = 0.0000 0.3333 0.3333 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k =-0.3333 0.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-5.9529 8.0846 8.8485 12.3994
|
|
|
|
k =-0.3333 1.0000 0.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k = 0.0000-0.6667 0.0000 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
|
|
|
|
-8.0533 13.8192 13.8192 13.8192
|
|
|
|
k = 0.1667-0.8333 0.8333 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k = 0.1667-0.1667 0.8333 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k =-0.8333 0.1667-0.8333 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k =-0.8333 0.8333-0.8333 ( 570 PWs) bands (ev):
|
|
|
|
-7.2599 10.0033 12.7569 12.7569
|
|
|
|
k =-0.8333 0.8333-0.1667 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k =-0.8333 1.5000-0.1667 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.0000-0.6667 0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k = 0.0000-0.0000 0.6667 ( 576 PWs) bands (ev):
|
|
|
|
-3.8953 6.7036 8.3073 8.3073
|
|
|
|
k =-0.6667 0.6667 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k =-0.6667 1.3333 0.0000 ( 572 PWs) bands (ev):
|
|
|
|
-0.2973 2.8048 4.0671 8.9606
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862
|
|
|
|
k = 1.0000 0.6667 0.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 0.3333-1.0000 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 0.3333-0.3333 0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.0435 1.5239 8.7449 9.7081
|
|
|
|
k =-1.0000 0.3333-0.6667 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k =-1.0000 1.0000-0.6667 ( 572 PWs) bands (ev):
|
|
|
|
-6.9966 11.1424 11.1424 11.6591
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 1.0000 1.3333-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k =-1.0000-0.6667-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k =-1.0000 0.0000-0.3333 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 0.1667-0.8333 0.5000 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.1667-0.1667 0.5000 ( 579 PWs) bands (ev):
|
|
|
|
-5.1776 6.4917 9.8380 10.3659
|
|
|
|
k = 0.8333 0.5000-0.1667 ( 574 PWs) bands (ev):
|
|
|
|
-0.1249 1.8445 5.8317 7.6454
|
|
|
|
k = 0.8333 1.1667-0.1667 ( 576 PWs) bands (ev):
|
|
|
|
-1.2095 3.5929 5.8711 7.9710
|
|
|
|
k = 1.0000 0.0000-0.3333 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 1.0000 0.6667-0.3333 ( 574 PWs) bands (ev):
|
|
|
|
-2.9164 5.1111 6.2588 8.8446
|
|
|
|
k = 0.0000-0.3333-1.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 0.0000 0.3333-1.0000 ( 584 PWs) bands (ev):
|
|
|
|
1.5707 1.5707 5.6853 5.6853
|
|
|
|
k = 0.0000 1.0000-1.0000 ( 588 PWs) bands (ev):
|
|
|
|
0.9566 0.9566 7.2862 7.2862
|
|
|
|
highest occupied level (ev): 13.8192
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_3/diam.save/
|
|
|
|
phonons of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-16
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 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 )
|
|
|
|
8 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 268.0326 ( 1162 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 96
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 G_1 D_1 To be done
|
|
|
|
Representation 2 1 modes -B_2 G_4 D_2' To be done
|
|
|
|
Representation 3 2 modes -E G_5 D_5 To be done
|
|
|
|
Representation 4 2 modes -E G_5 D_5 To be done
|
|
|
|
|
|
|
|
Alpha used in Ewald sum = 2.5000
|
|
PHONON : 26.91s CPU 28.79s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 29.1 secs av.it.: 6.6
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-03
|
|
|
|
iter # 2 total cpu time : 29.4 secs av.it.: 7.7
|
|
thresh= 3.382E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.160E-03
|
|
|
|
iter # 3 total cpu time : 29.7 secs av.it.: 7.0
|
|
thresh= 4.647E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.656E-07
|
|
|
|
iter # 4 total cpu time : 30.1 secs av.it.: 7.3
|
|
thresh= 7.520E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-10
|
|
|
|
iter # 5 total cpu time : 30.4 secs av.it.: 8.0
|
|
thresh= 1.567E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.927E-11
|
|
|
|
iter # 6 total cpu time : 30.8 secs av.it.: 7.6
|
|
thresh= 6.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.521E-13
|
|
|
|
iter # 7 total cpu time : 31.1 secs av.it.: 7.8
|
|
thresh= 3.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.730E-16
|
|
|
|
iter # 8 total cpu time : 31.5 secs av.it.: 7.0
|
|
thresh= 2.955E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.108E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 31.8 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.998E-05
|
|
|
|
iter # 2 total cpu time : 32.1 secs av.it.: 8.2
|
|
thresh= 5.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.503E-06
|
|
|
|
iter # 3 total cpu time : 32.5 secs av.it.: 8.1
|
|
thresh= 2.739E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-07
|
|
|
|
iter # 4 total cpu time : 32.8 secs av.it.: 8.0
|
|
thresh= 4.100E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-10
|
|
|
|
iter # 5 total cpu time : 33.2 secs av.it.: 8.0
|
|
thresh= 2.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.510E-12
|
|
|
|
iter # 6 total cpu time : 33.5 secs av.it.: 7.5
|
|
thresh= 1.873E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.044E-15
|
|
|
|
iter # 7 total cpu time : 33.8 secs av.it.: 7.9
|
|
thresh= 5.517E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.583E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 34.4 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-06
|
|
|
|
iter # 2 total cpu time : 35.2 secs av.it.: 9.1
|
|
thresh= 1.898E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.329E-08
|
|
|
|
iter # 3 total cpu time : 35.9 secs av.it.: 9.0
|
|
thresh= 2.309E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-10
|
|
|
|
iter # 4 total cpu time : 36.7 secs av.it.: 9.0
|
|
thresh= 1.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.289E-12
|
|
|
|
iter # 5 total cpu time : 37.4 secs av.it.: 8.6
|
|
thresh= 1.814E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.329E-15
|
|
|
|
iter # 6 total cpu time : 38.2 secs av.it.: 9.3
|
|
thresh= 5.770E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.872E-17
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 modes # 5 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 38.8 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-06
|
|
|
|
iter # 2 total cpu time : 39.5 secs av.it.: 9.1
|
|
thresh= 1.536E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.492E-08
|
|
|
|
iter # 3 total cpu time : 40.3 secs av.it.: 9.0
|
|
thresh= 1.869E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-10
|
|
|
|
iter # 4 total cpu time : 41.1 secs av.it.: 9.0
|
|
thresh= 1.254E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.902E-12
|
|
|
|
iter # 5 total cpu time : 41.8 secs av.it.: 8.5
|
|
thresh= 1.975E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.550E-15
|
|
|
|
iter # 6 total cpu time : 42.5 secs av.it.: 9.3
|
|
thresh= 5.050E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.921E-17
|
|
|
|
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) = 20.096095 [THz] = 670.333583 [cm-1]
|
|
freq ( 2) = 20.096095 [THz] = 670.333583 [cm-1]
|
|
freq ( 3) = 28.893063 [THz] = 963.768858 [cm-1]
|
|
freq ( 4) = 35.472866 [THz] = 1183.247445 [cm-1]
|
|
freq ( 5) = 35.472866 [THz] = 1183.247445 [cm-1]
|
|
freq ( 6) = 40.301040 [THz] = 1344.297997 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_4v (4mm) point group:
|
|
|
|
freq ( 1- 2) = 670.3 [cm-1] --> E G_5 D_5
|
|
freq ( 3- 3) = 963.8 [cm-1] --> A_1 G_1 D_1
|
|
freq ( 4- 5) = 1183.2 [cm-1] --> E G_5 D_5
|
|
freq ( 6- 6) = 1344.3 [cm-1] --> B_2 G_4 D_2'
|
|
|
|
Calculation of q = 0.6666667 -0.0000000 0.6666667
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 91 91 37 1161 1161 301
|
|
Max 92 92 38 1162 1162 304
|
|
Sum 367 367 151 4645 4645 1211
|
|
|
|
|
|
Title:
|
|
phonons of diamond on a coarse 333 grid
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (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 = 60.0000 Ry
|
|
charge density cutoff = 240.0000 Ry
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
celldm(1)= 6.640000 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 C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
C 4.00 12.01078 C ( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 150
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print them.
|
|
|
|
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.62 MB
|
|
|
|
Estimated total dynamical RAM > 2.47 MB
|
|
|
|
The potential is recalculated from file :
|
|
/group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_4/diam.save/charge-density
|
|
|
|
Starting wfcs are 18 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.25E-10, avg # of iterations = 8.9
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
End of band structure calculation
|
|
|
|
Number of k-points >= 100: set verbosity='high' to print the bands.
|
|
|
|
highest occupied level (ev): 13.8192
|
|
|
|
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/_ph0/diam.q_4/diam.save/
|
|
|
|
phonons of diamond on a coarse 333 grid
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.6400 a.u.
|
|
unit-cell volume = 73.1887 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
kinetic-energy cut-off = 60.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-16
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PZ
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
|
|
celldm(1)= 6.64000 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 C 12.0108 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 )
|
|
|
|
4 Sym.Ops. (no q -> -q+G )
|
|
|
|
|
|
G cutoff = 268.0326 ( 1161 G-vectors) FFT grid: ( 24, 24, 24)
|
|
number of k points= 150
|
|
|
|
PseudoPot. # 1 for C read from file:
|
|
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
|
|
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 461 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
|
|
Atomic displacements:
|
|
There are 6 irreducible representations
|
|
|
|
Representation 1 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 2 1 modes -A_1 D_1 S_1 To be done
|
|
|
|
Representation 3 1 modes -A_2 D_2 S_2 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 = 2.5000
|
|
PHONON : 41.32s CPU 44.22s WALL
|
|
|
|
|
|
|
|
Representation # 1 mode # 1
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 44.7 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.588E-04
|
|
|
|
iter # 2 total cpu time : 45.3 secs av.it.: 8.3
|
|
thresh= 1.260E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.517E-05
|
|
|
|
iter # 3 total cpu time : 45.8 secs av.it.: 7.7
|
|
thresh= 9.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.381E-07
|
|
|
|
iter # 4 total cpu time : 46.4 secs av.it.: 7.9
|
|
thresh= 6.619E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.656E-09
|
|
|
|
iter # 5 total cpu time : 46.9 secs av.it.: 7.7
|
|
thresh= 6.824E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.942E-11
|
|
|
|
iter # 6 total cpu time : 47.5 secs av.it.: 7.8
|
|
thresh= 4.406E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-13
|
|
|
|
iter # 7 total cpu time : 48.1 secs av.it.: 8.4
|
|
thresh= 3.203E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.069E-14
|
|
|
|
iter # 8 total cpu time : 48.6 secs av.it.: 7.9
|
|
thresh= 1.752E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-15
|
|
|
|
iter # 9 total cpu time : 49.2 secs av.it.: 8.2
|
|
thresh= 4.016E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.647E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 mode # 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 49.8 secs av.it.: 6.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-04
|
|
|
|
iter # 2 total cpu time : 50.4 secs av.it.: 8.4
|
|
thresh= 1.051E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.770E-05
|
|
|
|
iter # 3 total cpu time : 50.9 secs av.it.: 8.1
|
|
thresh= 5.263E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.067E-07
|
|
|
|
iter # 4 total cpu time : 51.5 secs av.it.: 7.9
|
|
thresh= 8.407E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.384E-09
|
|
|
|
iter # 5 total cpu time : 52.1 secs av.it.: 8.3
|
|
thresh= 3.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.428E-11
|
|
|
|
iter # 6 total cpu time : 52.6 secs av.it.: 7.6
|
|
thresh= 3.779E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.050E-13
|
|
|
|
iter # 7 total cpu time : 53.2 secs av.it.: 7.9
|
|
thresh= 5.523E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.609E-15
|
|
|
|
iter # 8 total cpu time : 53.8 secs av.it.: 8.4
|
|
thresh= 6.008E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-15
|
|
|
|
iter # 9 total cpu time : 54.3 secs av.it.: 7.7
|
|
thresh= 4.468E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.819E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 3
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 54.8 secs av.it.: 6.0
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.928E-05
|
|
|
|
iter # 2 total cpu time : 55.3 secs av.it.: 8.1
|
|
thresh= 4.391E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.139E-07
|
|
|
|
iter # 3 total cpu time : 55.9 secs av.it.: 8.0
|
|
thresh= 4.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.665E-10
|
|
|
|
iter # 4 total cpu time : 56.4 secs av.it.: 7.8
|
|
thresh= 2.380E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.921E-12
|
|
|
|
iter # 5 total cpu time : 57.0 secs av.it.: 7.6
|
|
thresh= 2.433E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.863E-15
|
|
|
|
iter # 6 total cpu time : 57.5 secs av.it.: 8.0
|
|
thresh= 6.215E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-16
|
|
|
|
iter # 7 total cpu time : 58.1 secs av.it.: 8.4
|
|
thresh= 1.182E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-19
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 58.6 secs av.it.: 5.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.648E-07
|
|
|
|
iter # 2 total cpu time : 59.2 secs av.it.: 8.2
|
|
thresh= 8.745E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.182E-09
|
|
|
|
iter # 3 total cpu time : 59.7 secs av.it.: 8.2
|
|
thresh= 9.582E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-10
|
|
|
|
iter # 4 total cpu time : 60.3 secs av.it.: 7.3
|
|
thresh= 1.250E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.809E-14
|
|
|
|
iter # 5 total cpu time : 60.9 secs av.it.: 8.4
|
|
thresh= 1.952E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.189E-16
|
|
|
|
iter # 6 total cpu time : 61.4 secs av.it.: 8.3
|
|
thresh= 2.681E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.709E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 5 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 61.9 secs av.it.: 6.3
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.035E-05
|
|
|
|
iter # 2 total cpu time : 62.5 secs av.it.: 8.5
|
|
thresh= 8.387E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.403E-05
|
|
|
|
iter # 3 total cpu time : 63.1 secs av.it.: 8.0
|
|
thresh= 5.833E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.379E-07
|
|
|
|
iter # 4 total cpu time : 63.7 secs av.it.: 8.2
|
|
thresh= 4.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.606E-10
|
|
|
|
iter # 5 total cpu time : 64.3 secs av.it.: 8.2
|
|
thresh= 1.614E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.521E-12
|
|
|
|
iter # 6 total cpu time : 64.8 secs av.it.: 7.8
|
|
thresh= 2.350E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.212E-14
|
|
|
|
iter # 7 total cpu time : 65.4 secs av.it.: 8.3
|
|
thresh= 1.487E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-15
|
|
|
|
iter # 8 total cpu time : 65.9 secs av.it.: 8.3
|
|
thresh= 4.725E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.143E-16
|
|
|
|
iter # 9 total cpu time : 66.5 secs av.it.: 8.3
|
|
thresh= 1.773E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.521E-18
|
|
|
|
End of self-consistent calculation
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 6 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 67.0 secs av.it.: 6.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.213E-05
|
|
|
|
iter # 2 total cpu time : 67.6 secs av.it.: 8.5
|
|
thresh= 5.669E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-05
|
|
|
|
iter # 3 total cpu time : 68.1 secs av.it.: 8.0
|
|
thresh= 4.045E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.316E-08
|
|
|
|
iter # 4 total cpu time : 68.7 secs av.it.: 8.2
|
|
thresh= 3.052E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.518E-10
|
|
|
|
iter # 5 total cpu time : 69.3 secs av.it.: 8.3
|
|
thresh= 1.232E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.369E-12
|
|
|
|
iter # 6 total cpu time : 69.8 secs av.it.: 7.9
|
|
thresh= 2.715E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-14
|
|
|
|
iter # 7 total cpu time : 70.4 secs av.it.: 8.3
|
|
thresh= 1.080E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.234E-15
|
|
|
|
iter # 8 total cpu time : 71.0 secs av.it.: 8.3
|
|
thresh= 3.513E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.372E-16
|
|
|
|
iter # 9 total cpu time : 71.5 secs av.it.: 8.3
|
|
thresh= 1.540E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.361E-19
|
|
|
|
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) = 21.891336 [THz] = 730.216362 [cm-1]
|
|
freq ( 2) = 29.835685 [THz] = 995.211338 [cm-1]
|
|
freq ( 3) = 29.900329 [THz] = 997.367630 [cm-1]
|
|
freq ( 4) = 32.828911 [THz] = 1095.054593 [cm-1]
|
|
freq ( 5) = 34.336458 [THz] = 1145.340945 [cm-1]
|
|
freq ( 6) = 38.218601 [THz] = 1274.835316 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, C_2v (mm2) point group:
|
|
|
|
freq ( 1- 1) = 730.2 [cm-1] --> B_1 D_3 S_3
|
|
freq ( 2- 2) = 995.2 [cm-1] --> A_1 D_1 S_1
|
|
freq ( 3- 3) = 997.4 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 4- 4) = 1095.1 [cm-1] --> B_2 D_4 S_4
|
|
freq ( 5- 5) = 1145.3 [cm-1] --> A_2 D_2 S_2
|
|
freq ( 6- 6) = 1274.8 [cm-1] --> A_1 D_1 S_1
|
|
|
|
init_run : 0.04s CPU 0.04s WALL ( 3 calls)
|
|
electrons : 3.54s CPU 3.72s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
hinit0 : 0.03s CPU 0.03s WALL ( 3 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.54s CPU 3.72s WALL ( 3 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.23s CPU 0.28s WALL ( 8809 calls)
|
|
cegterg : 2.49s CPU 2.62s WALL ( 358 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.28s CPU 0.29s WALL ( 3566 calls)
|
|
h_psi : 46.73s CPU 49.82s WALL ( 86543 calls)
|
|
g_psi : 0.03s CPU 0.03s WALL ( 3208 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 1.84s CPU 2.07s WALL ( 86543 calls)
|
|
vloc_psi : 43.60s CPU 46.15s WALL ( 86543 calls)
|
|
add_vuspsi : 0.80s CPU 0.90s WALL ( 86543 calls)
|
|
|
|
General routines
|
|
calbec : 2.81s CPU 3.01s WALL ( 175840 calls)
|
|
fft : 0.10s CPU 0.10s WALL ( 553 calls)
|
|
ffts : 0.17s CPU 0.17s WALL ( 1362 calls)
|
|
fftw : 49.87s CPU 52.55s WALL ( 785316 calls)
|
|
davcio : 0.24s CPU 0.52s WALL ( 43272 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 5.53s CPU 5.67s WALL ( 787231 calls)
|
|
fft_scatt_yz : 14.69s CPU 15.65s WALL ( 787231 calls)
|
|
|
|
PHONON : 1m 6.88s CPU 1m11.57s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
phq_init : 0.08s CPU 0.09s WALL ( 4 calls)
|
|
|
|
phq_init : 0.08s CPU 0.09s WALL ( 4 calls)
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
init_us_1 : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
phqscf : 60.56s CPU 64.87s WALL ( 4 calls)
|
|
dynmatrix : 0.01s CPU 0.01s WALL ( 4 calls)
|
|
|
|
phqscf : 60.56s CPU 64.87s WALL ( 4 calls)
|
|
solve_linter : 60.39s CPU 64.69s WALL ( 16 calls)
|
|
drhodv : 0.13s CPU 0.14s WALL ( 16 calls)
|
|
|
|
dynmat0 : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
d2ionq : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
|
|
dynmat_us : 0.04s CPU 0.04s WALL ( 4 calls)
|
|
|
|
phqscf : 60.56s CPU 64.87s WALL ( 4 calls)
|
|
solve_linter : 60.39s CPU 64.69s WALL ( 16 calls)
|
|
|
|
solve_linter : 60.39s CPU 64.69s WALL ( 16 calls)
|
|
dvqpsi_us : 0.97s CPU 1.01s WALL ( 1266 calls)
|
|
ortho : 0.26s CPU 0.28s WALL ( 8891 calls)
|
|
cgsolve : 48.86s CPU 52.24s WALL ( 8891 calls)
|
|
incdrhoscf : 5.71s CPU 5.99s WALL ( 8843 calls)
|
|
vpsifft : 4.34s CPU 4.65s WALL ( 7433 calls)
|
|
dv_of_drho : 0.09s CPU 0.10s WALL ( 179 calls)
|
|
mix_pot : 0.06s CPU 0.10s WALL ( 125 calls)
|
|
psymdvscf : 1.31s CPU 1.31s WALL ( 120 calls)
|
|
|
|
dvqpsi_us : 0.97s CPU 1.01s WALL ( 1266 calls)
|
|
dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 1266 calls)
|
|
|
|
cgsolve : 48.86s CPU 52.24s WALL ( 8891 calls)
|
|
ch_psi : 47.46s CPU 50.71s WALL ( 82619 calls)
|
|
|
|
ch_psi : 47.46s CPU 50.71s WALL ( 82619 calls)
|
|
h_psi : 46.73s CPU 49.82s WALL ( 86543 calls)
|
|
last : 2.90s CPU 3.02s WALL ( 82619 calls)
|
|
|
|
h_psi : 46.73s CPU 49.82s WALL ( 86543 calls)
|
|
add_vuspsi : 0.80s CPU 0.90s WALL ( 86543 calls)
|
|
|
|
incdrhoscf : 5.71s CPU 5.99s WALL ( 8843 calls)
|
|
|
|
|
|
General routines
|
|
calbec : 2.81s CPU 3.01s WALL ( 175840 calls)
|
|
fft : 0.10s CPU 0.10s WALL ( 553 calls)
|
|
ffts : 0.17s CPU 0.17s WALL ( 1362 calls)
|
|
fftw : 49.87s CPU 52.55s WALL ( 785316 calls)
|
|
davcio : 0.24s CPU 0.52s WALL ( 43272 calls)
|
|
write_rec : 0.17s CPU 0.22s WALL ( 141 calls)
|
|
|
|
|
|
PHONON : 1m 6.88s CPU 1m11.57s WALL
|
|
|
|
|
|
This run was terminated on: 17:37:31 14Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|