Program PHONON v.7.3.1 starts on 9Mar2025 at 12:15:12 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 64 processors MPI processes distributed on 1 nodes 130734 MiB available memory on the printing compute node when the environment starts Waiting for input... Reading input from standard input Reading xml data from directory: out_qa/qa.save/ Message from routine qes_read:control_variablesType: fcp: wrong number of occurrences Message from routine qes_read:control_variablesType: rism: wrong number of occurrences Message from routine qexsd_readschema : input info not found or not readable in xml file K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 32 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used file Ti_PSEUDO: wavefunction(s) 3S 3D renormalized file Mg_PSEUDO: wavefunction(s) 2P renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 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 278 138 44 7614 2692 481 Max 279 139 45 7616 2694 482 Sum 8909 4445 1413 243675 86181 15409 Using Slab Decomposition Check: negative core charge= -0.000004 Reading collected, re-writing distributed wavefunctions in out_qa/ Dynamical matrices for ( 1, 1, 1) uniform grid of q-points ( 1 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Number and degeneracy of irreps per q-point N xq(1) xq(2) xq(3) N irreps 1 0.000000000 0.000000000 0.000000000 120 No degeneracy Saving dvscf to file. Distribute only q points, not irreducible representations. Calculation of q = 0.0000000 0.0000000 0.0000000 Electron-phonon coefficients for MgTiH bravais-lattice index = 0 lattice parameter (alat) = 18.0383 a.u. unit-cell volume = 891.6658 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 640.0000 Ry convergence threshold = 1.0E-06 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 18.03827 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) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.8313 0.5387 0.0000 ) a(3) = ( 0.9177 0.2696 0.2820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 -1.5431 -1.7787 ) b(2) = ( 0.0000 1.8564 -1.7748 ) b(3) = ( 0.0000 0.0000 3.5458 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ti 47.8670 tau( 1) = ( 1.42153 0.63406 0.16413 ) 2 Ti 47.8670 tau( 2) = ( 0.33024 0.15514 0.02952 ) 3 Mg 24.3050 tau( 3) = ( 1.24795 0.42943 0.03102 ) 4 Mg 24.3050 tau( 4) = ( 1.50309 0.36320 0.16901 ) 5 Mg 24.3050 tau( 5) = ( 0.75253 0.28931 0.02877 ) 6 Mg 24.3050 tau( 6) = ( 1.67894 0.56237 0.03353 ) 7 H 1.0075 tau( 7) = ( 1.07976 0.53760 0.04552 ) 8 H 1.0075 tau( 8) = ( 0.90093 0.32824 0.13481 ) 9 H 1.0075 tau( 9) = ( 2.04790 0.66746 0.16367 ) 10 H 1.0075 tau( 10) = ( 1.04467 0.07713 0.02729 ) 11 H 1.0075 tau( 11) = ( 1.45685 0.51237 0.03882 ) 12 H 1.0075 tau( 12) = ( 0.91422 0.18588 0.02774 ) 13 H 1.0075 tau( 13) = ( 1.16422 0.56940 0.14958 ) 14 H 1.0075 tau( 14) = ( 1.82903 0.54243 0.21653 ) 15 H 1.0075 tau( 15) = ( 1.05670 0.23148 0.17447 ) 16 H 1.0075 tau( 16) = ( 1.70671 0.42483 0.15943 ) 17 H 1.0075 tau( 17) = ( 1.00956 0.21448 0.11050 ) 18 H 1.0075 tau( 18) = ( 1.56485 0.53612 0.17008 ) 19 H 1.0075 tau( 19) = ( 1.80739 0.61599 0.18513 ) 20 H 1.0075 tau( 20) = ( 0.87615 0.40000 0.11061 ) 21 H 1.0075 tau( 21) = ( 1.39639 0.32603 0.02664 ) 22 H 1.0075 tau( 22) = ( 2.01175 0.46762 0.19585 ) 23 H 1.0075 tau( 23) = ( 1.28323 0.30411 0.19102 ) 24 H 1.0075 tau( 24) = ( 0.56158 0.21611 0.04462 ) 25 H 1.0075 tau( 25) = ( 1.05730 0.36913 0.06461 ) 26 H 1.0075 tau( 26) = ( 1.18472 0.25953 0.01819 ) 27 H 1.0075 tau( 27) = ( 1.35275 0.46919 0.17388 ) 28 H 1.0075 tau( 28) = ( 0.69834 0.12316 0.03289 ) 29 H 1.0075 tau( 29) = ( 1.95174 0.66177 0.27308 ) 30 H 1.0075 tau( 30) = ( 1.96609 0.52613 0.17237 ) 31 H 1.0075 tau( 31) = ( 1.13636 0.39945 0.17596 ) 32 H 1.0075 tau( 32) = ( 1.59966 0.39316 0.02399 ) 33 H 1.0075 tau( 33) = ( 1.11176 0.32380 0.27772 ) 34 H 1.0075 tau( 34) = ( 1.61386 0.69813 0.18242 ) 35 H 1.0075 tau( 35) = ( 1.65635 0.25733 0.17580 ) 36 H 1.0075 tau( 36) = ( 1.43810 0.19174 0.17044 ) 37 H 1.0075 tau( 37) = ( 0.47888 0.06084 0.03344 ) 38 H 1.0075 tau( 38) = ( 0.87380 0.53619 0.01043 ) 39 H 1.0075 tau( 39) = ( 1.17380 0.20156 0.09549 ) 40 H 1.0075 tau( 40) = ( 1.70083 0.71984 0.21291 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (with q -> -q+G ) G cutoff = 5274.8515 ( 7615 G-vectors) FFT grid: (150,144,150) G cutoff = 2637.4258 ( 2693 G-vectors) smooth grid: (108,108,108) number of k points= 504 Methfessel-Paxton smearing, width (Ry)= 0.0200 PseudoPot. # 1 for Ti read from file: ./Ti_PSEUDO MD5 check sum: e281089c08e14b8efcf92e44a67ada65 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1177 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: ./H_PSEUDO MD5 check sum: 3f4114867bd07edc7f1424d066fc1888 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: ./Mg_PSEUDO MD5 check sum: 9996ca2d31208a261ae42168ce6c5fae Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1129 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 120 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Representation 13 1 modes - To be done Representation 14 1 modes - To be done Representation 15 1 modes - To be done Representation 16 1 modes - To be done Representation 17 1 modes - To be done Representation 18 1 modes - To be done Representation 19 1 modes - To be done Representation 20 1 modes - 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To be done Representation 99 1 modes - To be done Representation 100 1 modes - To be done Representation 101 1 modes - To be done Representation 102 1 modes - To be done Representation 103 1 modes - To be done Representation 104 1 modes - To be done Representation 105 1 modes - To be done Representation 106 1 modes - To be done Representation 107 1 modes - To be done Representation 108 1 modes - To be done Representation 109 1 modes - To be done Representation 110 1 modes - To be done Representation 111 1 modes - To be done Representation 112 1 modes - To be done Representation 113 1 modes - To be done Representation 114 1 modes - To be done Representation 115 1 modes - To be done Representation 116 1 modes - To be done Representation 117 1 modes - To be done Representation 118 1 modes - To be done Representation 119 1 modes - To be done Representation 120 1 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 22m15.66s CPU 22m49.66s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -6.3214E-02 -8.4703E-22 iter # 1 total cpu time : 1603.1 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.690E-06 Pert. # 1: Fermi energy shift (Ry) = 3.8023E-01 2.6470E-23 iter # 2 total cpu time : 1984.9 secs av.it.: 19.6 thresh= 2.166E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.945E-05 Pert. # 1: Fermi energy shift (Ry) = 2.9839E-02 2.1176E-22 iter # 3 total cpu time : 2306.0 secs av.it.: 16.2 thresh= 8.334E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.424E-07