mirror of https://gitlab.com/QEF/q-e.git
418 lines
17 KiB
Plaintext
418 lines
17 KiB
Plaintext
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Program PHONON v.7.3.1 starts on 25Sep2024 at 23:35:33
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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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45642 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Reading xml data from directory:
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./SiC.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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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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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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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 151 151 55 1243 1243 259
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Using Slab Decomposition
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negative rho (up, down): 2.471E-05 0.000E+00
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Reading collected, re-writing distributed wavefunctions in ./
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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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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of SiC at Gamma
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bravais-lattice index = 2
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lattice parameter (alat) = 7.8780 a.u.
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unit-cell volume = 122.2329 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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kinetic-energy cut-off = 18.0000 Ry
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charge density cut-off = 72.0000 Ry
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convergence threshold = 1.0E-18
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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)= 7.87800 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 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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25 Sym.Ops. (with q -> -q+G )
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G cutoff = 113.1891 ( 1243 G-vectors) FFT grid: ( 15, 15, 15)
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.5925926
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k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.4444444
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k( 4) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.8888889
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PseudoPot. # 1 for Si read from file:
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../../pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pz-rrkjus.UPF
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MD5 check sum: b6daa4d29350031528385b7e2af80775
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1425 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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Mode symmetry, T_d (-43m) point group:
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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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 = 0.7000
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PHONON : 0.26s CPU 0.28s WALL
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Electric Fields Calculation
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iter # 1 total cpu time : 0.4 secs av.it.: 5.4
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.470E-07
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iter # 2 total cpu time : 0.4 secs av.it.: 8.6
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thresh= 8.044E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.593E-09
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iter # 3 total cpu time : 0.5 secs av.it.: 8.9
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thresh= 8.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.645E-10
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iter # 4 total cpu time : 0.6 secs av.it.: 9.0
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thresh= 2.155E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.190E-12
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iter # 5 total cpu time : 0.6 secs av.it.: 8.4
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thresh= 2.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.305E-14
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iter # 6 total cpu time : 0.7 secs av.it.: 8.2
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thresh= 2.075E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.335E-16
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iter # 7 total cpu time : 0.7 secs av.it.: 8.8
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thresh= 2.708E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-18
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iter # 8 total cpu time : 0.8 secs av.it.: 8.8
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thresh= 1.315E-10 alpha_mix = 0.700 |ddv_scf|^2 = 1.668E-20
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End of electric fields calculation
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Dielectric constant in cartesian axis
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( 11.707519097 0.000000000 0.000000000 )
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( 0.000000000 11.707519097 -0.000000000 )
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( 0.000000000 0.000000000 11.707519097 )
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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*: 2.13793
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Ex ( 2.13793 0.00000 0.00000 )
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Ey ( 0.00000 2.13793 0.00000 )
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Ez ( 0.00000 -0.00000 2.13793 )
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atom 2 C Mean Z*: -4.39444
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Ex ( -4.39444 -0.00000 0.00000 )
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Ey ( -0.00000 -4.39444 -0.00000 )
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Ez ( 0.00000 -0.00000 -4.39444 )
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Effective charges Sum: Mean: -2.25652
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-2.25652 -0.00000 0.00000
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-0.00000 -2.25652 -0.00000
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0.00000 -0.00000 -2.25652
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: 3.26618
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E*x ( 3.26618 0.00000 0.00000 )
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E*y ( 0.00000 3.26618 0.00000 )
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E*z ( 0.00000 0.00000 3.26618 )
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atom 2 C Mean Z*: -3.26618
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E*x ( -3.26618 -0.00000 -0.00000 )
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E*y ( -0.00000 -3.26618 -0.00000 )
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E*z ( -0.00000 -0.00000 -3.26618 )
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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 : 0.9 secs av.it.: 6.1
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.641E-06
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iter # 2 total cpu time : 0.9 secs av.it.: 9.0
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thresh= 1.908E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.901E-08
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iter # 3 total cpu time : 1.0 secs av.it.: 9.0
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thresh= 1.975E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-10
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iter # 4 total cpu time : 1.0 secs av.it.: 8.8
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thresh= 1.408E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.982E-13
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iter # 5 total cpu time : 1.1 secs av.it.: 7.8
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thresh= 8.934E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.978E-15
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iter # 6 total cpu time : 1.1 secs av.it.: 9.2
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thresh= 8.353E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.246E-17
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iter # 7 total cpu time : 1.2 secs av.it.: 9.0
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thresh= 4.739E-10 alpha_mix = 0.700 |ddv_scf|^2 = 8.035E-19
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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 : 1.3 secs av.it.: 5.0
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thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.459E-07
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iter # 2 total cpu time : 1.3 secs av.it.: 9.0
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thresh= 3.820E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-09
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iter # 3 total cpu time : 1.4 secs av.it.: 8.8
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thresh= 4.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.158E-10
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iter # 4 total cpu time : 1.4 secs av.it.: 8.2
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thresh= 1.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.425E-12
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iter # 5 total cpu time : 1.5 secs av.it.: 8.4
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thresh= 1.851E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.456E-15
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iter # 6 total cpu time : 1.5 secs av.it.: 9.1
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thresh= 5.879E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.620E-18
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iter # 7 total cpu time : 1.6 secs av.it.: 9.0
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thresh= 2.149E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.485E-19
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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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( 11.707519097 0.000000000 0.000000000 )
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( 0.000000000 11.707519097 -0.000000000 )
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( 0.000000000 0.000000000 11.707519097 )
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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*: 2.13793
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Ex ( 2.13793 0.00000 0.00000 )
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Ey ( 0.00000 2.13793 0.00000 )
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Ez ( 0.00000 -0.00000 2.13793 )
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atom 2 C Mean Z*: -4.39444
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Ex ( -4.39444 -0.00000 0.00000 )
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Ey ( -0.00000 -4.39444 -0.00000 )
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Ez ( 0.00000 -0.00000 -4.39444 )
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Effective charges Sum: Mean: -2.25652
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-2.25652 -0.00000 0.00000
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-0.00000 -2.25652 -0.00000
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0.00000 -0.00000 -2.25652
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Effective charges (d Force / dE) in cartesian axis with asr applied:
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atom 1 Si Mean Z*: 3.26618
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E*x ( 3.26618 0.00000 0.00000 )
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E*y ( 0.00000 3.26618 0.00000 )
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E*z ( 0.00000 0.00000 3.26618 )
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atom 2 C Mean Z*: -3.26618
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E*x ( -3.26618 -0.00000 -0.00000 )
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E*y ( -0.00000 -3.26618 -0.00000 )
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E*z ( -0.00000 -0.00000 -3.26618 )
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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) = -0.837864 [THz] = -27.948145 [cm-1]
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freq ( 2) = -0.837864 [THz] = -27.948145 [cm-1]
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freq ( 3) = -0.837864 [THz] = -27.948145 [cm-1]
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freq ( 4) = 28.626277 [THz] = 954.869803 [cm-1]
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freq ( 5) = 28.626277 [THz] = 954.869803 [cm-1]
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freq ( 6) = 28.626277 [THz] = 954.869803 [cm-1]
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**************************************************************************
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Mode symmetry, T_d (-43m) point group:
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freq ( 1- 3) = -27.9 [cm-1] --> T_2 G_15 P_4 I+R
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freq ( 4- 6) = 954.9 [cm-1] --> T_2 G_15 P_4 I+R
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PHONON : 1.30s CPU 1.59s WALL
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INITIALIZATION:
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phq_setup : 0.00s CPU 0.00s WALL ( 1 calls)
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phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
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phq_init : 0.03s CPU 0.03s WALL ( 1 calls)
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init_vloc : 0.03s CPU 0.03s WALL ( 1 calls)
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init_us_1 : 0.05s CPU 0.05s WALL ( 1 calls)
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init_us_2 : 0.01s CPU 0.01s WALL ( 140 calls)
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newd : 0.00s CPU 0.00s WALL ( 1 calls)
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dvanqq : 0.00s CPU 0.00s WALL ( 1 calls)
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drho : 0.02s CPU 0.02s WALL ( 1 calls)
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drhous : 0.02s CPU 0.02s WALL ( 1 calls)
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nldyntot : 0.00s CPU 0.00s WALL ( 1 calls)
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cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
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DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
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solve_e : 0.42s CPU 0.51s WALL ( 1 calls)
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dielec : 0.00s CPU 0.00s WALL ( 1 calls)
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zstar_eu : 0.04s CPU 0.04s WALL ( 1 calls)
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DYNAMICAL MATRIX:
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dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls)
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dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls)
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addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
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d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.58s CPU 0.75s WALL ( 1 calls)
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dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
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phqscf : 0.58s CPU 0.75s WALL ( 1 calls)
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solve_linter : 0.58s CPU 0.74s WALL ( 2 calls)
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dfpt_kernel : 0.93s CPU 1.17s WALL ( 3 calls)
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sth_kernel : 0.70s CPU 0.85s WALL ( 22 calls)
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h_prec : 0.00s CPU 0.00s WALL ( 100 calls)
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apply_dpot_b : 0.04s CPU 0.05s WALL ( 228 calls)
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ortho : 0.01s CPU 0.01s WALL ( 276 calls)
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cgsolve : 0.64s CPU 0.78s WALL ( 276 calls)
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incdrhoscf : 0.05s CPU 0.06s WALL ( 276 calls)
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0.00s GPU ( 276 calls)
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addusddens : 0.02s CPU 0.02s WALL ( 16 calls)
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dv_of_drho : 0.00s CPU 0.01s WALL ( 69 calls)
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mix_pot : 0.01s CPU 0.04s WALL ( 22 calls)
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drhodv : 0.00s CPU 0.00s WALL ( 2 calls)
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psymdvscf : 0.13s CPU 0.13s WALL ( 23 calls)
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newdq : 0.05s CPU 0.06s WALL ( 22 calls)
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adddvscf : 0.00s CPU 0.00s WALL ( 228 calls)
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com_dvloc : 0.00s CPU 0.00s WALL ( 66 calls)
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0.00s GPU ( 66 calls)
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addcore : 0.00s CPU 0.00s WALL ( 6 calls)
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0.00s GPU ( 6 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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dvqpsi_us : 0.01s CPU 0.02s WALL ( 48 calls)
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0.00s GPU ( 48 calls)
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dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 48 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 2851 calls)
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addusdbec : 0.00s CPU 0.00s WALL ( 300 calls)
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drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
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General routines
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calbec : 0.04s CPU 0.05s WALL ( 7014 calls)
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fft : 0.03s CPU 0.03s WALL ( 354 calls)
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ffts : 0.00s CPU 0.00s WALL ( 66 calls)
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fftw : 0.36s CPU 0.44s WALL ( 24526 calls)
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davcio : 0.02s CPU 0.03s WALL ( 1472 calls)
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write_rec : 0.01s CPU 0.06s WALL ( 24 calls)
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Additional routines
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ch_psi : 0.62s CPU 0.75s WALL ( 2851 calls)
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last : 0.09s CPU 0.12s WALL ( 2851 calls)
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Hesh : 0.01s CPU 0.01s WALL ( 2851 calls)
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ch_psi_all_k : 0.07s CPU 0.09s WALL ( 2851 calls)
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0.00s GPU ( 2851 calls)
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ch_psi_calbe : 0.02s CPU 0.03s WALL ( 2851 calls)
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0.00s GPU ( 2851 calls)
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h_psi_bgrp : 0.48s CPU 0.59s WALL ( 2851 calls)
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h_psi : 0.48s CPU 0.57s WALL ( 2851 calls)
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h_psi:pot : 0.46s CPU 0.56s WALL ( 2851 calls)
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h_psi:calbec : 0.02s CPU 0.03s WALL ( 2851 calls)
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s_psi_bgrp : 0.05s CPU 0.06s WALL ( 5990 calls)
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s_psi : 0.03s CPU 0.04s WALL ( 5990 calls)
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PHONON : 1.30s CPU 1.59s WALL
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This run was terminated on: 23:35:35 25Sep2024
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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