Program PHONON v.6.8 starts on 6Nov2021 at 8: 2:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 8 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 8 10515 MiB available memory on the printing compute node when the environment starts Reading input from ph.in Reading xml data from directory: ./tmp/Al.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PZ ( 1 1 0 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 18 826 826 153 Max 58 58 19 828 828 156 Sum 463 463 151 6615 6615 1243 Using Slab Decomposition Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 2, 2, 2) uniform grid of q-points ( 3 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.500000000 -0.500000000 -0.500000000 3 0.000000000 -1.000000000 0.000000000 Saving dvscf to file. Distribute only q points, not irreducible represetations. Calculation of q = 0.0000000 0.0000000 0.0000000 phonon bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PZ ( 1 1 0 0 0 0 0) celldm(1)= 7.48610 celldm(2)= 1.00000 celldm(3)= 1.00000 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) = ( 0.5000 0.5000 0.0000 ) a(3) = ( 0.0000 0.5000 0.5000 ) 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 Al 26.9820 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 340.6926 ( 827 G-vectors) FFT grid: ( 27, 27, 27) number of k points= 120 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Al read from file: /home/giannozz/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes - To be done Alpha used in Ewald sum = 2.7000 PHONON : 0.17s CPU 0.23s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 3.4466E-25 -4.7020E-38 Pert. # 2: Fermi energy shift (Ry) = -5.8592E-25 -3.2914E-37 Pert. # 3: Fermi energy shift (Ry) = 1.3786E-25 -3.1347E-38 iter # 1 total cpu time : 0.7 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-09 Pert. # 1: Fermi energy shift (Ry) = 5.3422E-25 6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 1.8956E-25 -3.6734E-40 Pert. # 3: Fermi energy shift (Ry) = -6.3762E-25 1.2245E-40 iter # 2 total cpu time : 1.3 secs av.it.: 6.7 thresh= 4.423E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.056E-10 Pert. # 1: Fermi energy shift (Ry) = 1.7233E-25 -1.5306E-41 Pert. # 2: Fermi energy shift (Ry) = -5.3422E-25 -2.4489E-40 Pert. # 3: Fermi energy shift (Ry) = -5.3422E-25 4.5918E-41 iter # 3 total cpu time : 2.3 secs av.it.: 6.4 thresh= 1.434E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.072E-14 Pert. # 1: Fermi energy shift (Ry) = 9.6504E-25 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = -3.6189E-25 4.5918E-41 Pert. # 3: Fermi energy shift (Ry) = -6.7208E-25 0.0000E+00 iter # 4 total cpu time : 2.8 secs av.it.: 7.0 thresh= 1.440E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.081983 [THz] = 2.734669 [cm-1] freq ( 2) = 0.081983 [THz] = 2.734669 [cm-1] freq ( 3) = 0.081983 [THz] = 2.734669 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1- 3) = 2.7 [cm-1] --> T_1u G_15 G_4- I Calculation of q = 0.5000000 -0.5000000 -0.5000000 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 21 826 826 183 Max 58 58 22 828 828 185 Sum 463 463 169 6615 6615 1471 Using Slab Decomposition Title: phonon bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation= PZ ( 1 1 0 0 0 0 0) celldm(1)= 7.486100 celldm(2)= 1.000000 celldm(3)= 1.000000 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) = ( 0.500000 0.500000 0.000000 ) a(3) = ( 0.000000 0.500000 0.500000 ) 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 Al read from file: /home/giannozz/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98200 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 688 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Estimated max dynamical RAM per process > 0.52 MB Estimated total dynamical RAM > 4.14 MB The potential is recalculated from file : ./tmp/_ph0/Al.q_2/Al.save/charge-density Starting wfcs are 4 atomic + 2 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 15.4 total cpu time spent up to now is 10.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.4614 ev Writing config to output data dir ./tmp/_ph0/Al.q_2/Al.save/ phonon bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PZ ( 1 1 0 0 0 0 0) celldm(1)= 7.48610 celldm(2)= 1.00000 celldm(3)= 1.00000 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) = ( 0.5000 0.5000 0.0000 ) a(3) = ( 0.0000 0.5000 0.5000 ) 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 Al 26.9820 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 -0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 340.6926 ( 827 G-vectors) FFT grid: ( 27, 27, 27) number of k points= 688 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Al read from file: /home/giannozz/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_3d (-3m) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes - To be done Representation 2 2 modes - To be done Alpha used in Ewald sum = 2.7000 PHONON : 12.12s CPU 13.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 13.8 secs av.it.: 4.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.222E-05 iter # 2 total cpu time : 14.3 secs av.it.: 6.4 thresh= 5.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.591E-05 iter # 3 total cpu time : 14.8 secs av.it.: 6.1 thresh= 5.992E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.119E-10 iter # 4 total cpu time : 15.3 secs av.it.: 6.3 thresh= 3.020E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.146E-11 iter # 5 total cpu time : 15.7 secs av.it.: 6.1 thresh= 6.439E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 16.6 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.415E-09 iter # 2 total cpu time : 17.7 secs av.it.: 7.0 thresh= 7.358E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.896E-10 iter # 3 total cpu time : 18.7 secs av.it.: 6.7 thresh= 2.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.340E-12 iter # 4 total cpu time : 19.7 secs av.it.: 7.1 thresh= 1.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.785E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 -0.500000000 2 -0.500000000 0.500000000 -0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 -0.500000000 ) ************************************************************************** freq ( 1) = 4.581108 [THz] = 152.809314 [cm-1] freq ( 2) = 4.581108 [THz] = 152.809314 [cm-1] freq ( 3) = 9.871105 [THz] = 329.264609 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1- 2) = 152.8 [cm-1] --> E_u L_3' freq ( 3- 3) = 329.3 [cm-1] --> A_2u L_2' Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 21 826 826 183 Max 58 58 22 828 828 185 Sum 463 463 169 6615 6615 1471 Using Slab Decomposition Title: phonon bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation= PZ ( 1 1 0 0 0 0 0) celldm(1)= 7.486100 celldm(2)= 1.000000 celldm(3)= 1.000000 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) = ( 0.500000 0.500000 0.000000 ) a(3) = ( 0.000000 0.500000 0.500000 ) 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 Al read from file: /home/giannozz/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98200 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 6615 G-vectors FFT dimensions: ( 27, 27, 27) Estimated max dynamical RAM per process > 0.52 MB Estimated total dynamical RAM > 4.14 MB The potential is recalculated from file : ./tmp/_ph0/Al.q_3/Al.save/charge-density Starting wfcs are 4 atomic + 2 random wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 15.2 total cpu time spent up to now is 19.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.4614 ev Writing config to output data dir ./tmp/_ph0/Al.q_3/Al.save/ phonon bravais-lattice index = 10 lattice parameter (alat) = 7.4861 a.u. unit-cell volume = 104.8834 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PZ ( 1 1 0 0 0 0 0) celldm(1)= 7.48610 celldm(2)= 1.00000 celldm(3)= 1.00000 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) = ( 0.5000 0.5000 0.0000 ) a(3) = ( 0.0000 0.5000 0.5000 ) 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 Al 26.9820 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 340.6926 ( 827 G-vectors) FFT grid: ( 27, 27, 27) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Al read from file: /home/giannozz/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes - To be done Representation 2 2 modes - To be done Alpha used in Ewald sum = 2.7000 PHONON : 26.43s CPU 28.70s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 29.1 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.207E-06 iter # 2 total cpu time : 29.5 secs av.it.: 6.3 thresh= 2.865E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.997E-06 iter # 3 total cpu time : 29.9 secs av.it.: 6.1 thresh= 1.731E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.741E-10 iter # 4 total cpu time : 30.3 secs av.it.: 6.1 thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.434E-12 iter # 5 total cpu time : 30.7 secs av.it.: 5.8 thresh= 1.560E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.201E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 31.4 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-08 iter # 2 total cpu time : 32.3 secs av.it.: 7.1 thresh= 1.906E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.175E-10 iter # 3 total cpu time : 33.1 secs av.it.: 6.5 thresh= 2.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.213E-11 iter # 4 total cpu time : 34.0 secs av.it.: 6.5 thresh= 7.220E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.298042 [THz] = 210.080067 [cm-1] freq ( 2) = 6.298042 [THz] = 210.080067 [cm-1] freq ( 3) = 10.284714 [THz] = 343.061115 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1- 2) = 210.1 [cm-1] --> E_u X_5' M_5' freq ( 3- 3) = 343.1 [cm-1] --> A_2u X_4' M_4' init_run : 0.01s CPU 0.02s WALL ( 2 calls) electrons : 18.46s CPU 19.19s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.00s CPU 0.00s WALL ( 2 calls) hinit0 : 0.00s CPU 0.00s WALL ( 2 calls) Called by electrons: c_bands : 18.44s CPU 19.17s WALL ( 2 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 11824 calls) init_us_2:cp : 0.11s CPU 0.13s WALL ( 11824 calls) cegterg : 17.08s CPU 17.75s WALL ( 1426 calls) Called by *egterg: cdiaghg : 8.80s CPU 9.15s WALL ( 20619 calls) h_psi : 12.11s CPU 13.17s WALL ( 84965 calls) g_psi : 0.05s CPU 0.05s WALL ( 19355 calls) Called by h_psi: h_psi:calbec : 0.80s CPU 0.89s WALL ( 84965 calls) vloc_psi : 10.58s CPU 11.48s WALL ( 84965 calls) add_vuspsi : 0.18s CPU 0.20s WALL ( 84965 calls) General routines calbec : 1.16s CPU 1.30s WALL ( 164549 calls) fft : 0.02s CPU 0.04s WALL ( 150 calls) ffts : 0.11s CPU 0.12s WALL ( 2467 calls) fftw : 11.48s CPU 12.51s WALL ( 468840 calls) davcio : 0.42s CPU 0.93s WALL ( 49053 calls) Parallel routines PHONON : 31.11s CPU 34.00s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 3 calls) phq_init : 0.13s CPU 0.15s WALL ( 3 calls) phq_init : 0.13s CPU 0.15s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 3 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 3 calls) init_us_2 : 0.14s CPU 0.15s WALL ( 11824 calls) DYNAMICAL MATRIX: dynmat0 : 0.08s CPU 0.09s WALL ( 3 calls) phqscf : 12.31s CPU 14.36s WALL ( 3 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 3 calls) phqscf : 12.31s CPU 14.36s WALL ( 3 calls) solve_linter : 12.20s CPU 14.21s WALL ( 5 calls) drhodv : 0.11s CPU 0.14s WALL ( 5 calls) dynmat0 : 0.08s CPU 0.09s WALL ( 3 calls) dynmat_us : 0.07s CPU 0.09s WALL ( 3 calls) d2ionq : 0.00s CPU 0.00s WALL ( 3 calls) dynmat_us : 0.07s CPU 0.09s WALL ( 3 calls) phqscf : 12.31s CPU 14.36s WALL ( 3 calls) solve_linter : 12.20s CPU 14.21s WALL ( 5 calls) solve_linter : 12.20s CPU 14.21s WALL ( 5 calls) dvqpsi_us : 0.89s CPU 0.96s WALL ( 2256 calls) sth_kernel : 10.84s CPU 12.72s WALL ( 22 calls) apply_dpot_b : 0.72s CPU 0.81s WALL ( 7400 calls) ortho : 0.12s CPU 0.14s WALL ( 9656 calls) cgsolve : 8.56s CPU 9.68s WALL ( 9656 calls) incdrhoscf : 0.94s CPU 1.06s WALL ( 9656 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 38 calls) mix_pot : 0.01s CPU 0.01s WALL ( 22 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) ef_shift_wfc : 0.00s CPU 0.01s WALL ( 1 calls) localdos : 0.02s CPU 0.02s WALL ( 1 calls) psymdvscf : 0.36s CPU 0.36s WALL ( 22 calls) dvqpsi_us : 0.89s CPU 0.96s WALL ( 2256 calls) dvqpsi_us_on : 0.02s CPU 0.03s WALL ( 2256 calls) cgsolve : 8.56s CPU 9.68s WALL ( 9656 calls) ch_psi : 7.67s CPU 8.68s WALL ( 62920 calls) ch_psi : 7.67s CPU 8.68s WALL ( 62920 calls) h_psi : 12.11s CPU 13.17s WALL ( 84965 calls) last : 1.01s CPU 1.15s WALL ( 62920 calls) h_psi : 12.11s CPU 13.17s WALL ( 84965 calls) add_vuspsi : 0.18s CPU 0.20s WALL ( 84965 calls) incdrhoscf : 0.94s CPU 1.06s WALL ( 9656 calls) General routines calbec : 1.16s CPU 1.30s WALL ( 164549 calls) fft : 0.02s CPU 0.04s WALL ( 150 calls) ffts : 0.11s CPU 0.12s WALL ( 2467 calls) fftw : 11.48s CPU 12.51s WALL ( 468840 calls) davcio : 0.42s CPU 0.93s WALL ( 49053 calls) write_rec : 0.01s CPU 0.05s WALL ( 27 calls) PHONON : 31.11s CPU 34.00s WALL This run was terminated on: 8: 2:44 6Nov2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=