Program PWSCF v.6.4.1 starts on 6Aug2020 at 20: 1:39 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); 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 & OpenMP), running on 480 processor cores Number of MPI processes: 480 Threads/MPI process: 1 MPI processes distributed on 12 nodes R & G space division: proc/nbgrp/npool/nimage = 480 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ti.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized -------------------------------------------- Parameters for DFT-D3 Dispersion Correction: -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 O 0.000 31.01 O 0.993 25.63 O 1.989 20.74 Ti 0.000 2723.84 Ti 1.830 604.00 Ti 3.868 643.18 Values used: atom Coordination number R0_AB[au] C6 C8 Ti 14.521 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 14.521 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.505 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 Ti 12.508 3.557 643.18 76289.64 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 C 5.922 2.750 36.41 1053.14 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 O 2.995 2.345 20.74 418.58 Molecular C6 ( Ry / a.u.^6 ) = 11908262.66 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: 15* 15 procs) Found symmetry operation: I + ( 0.1667 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 40 10 43150 10890 1410 Max 103 41 11 43173 10933 1443 Sum 49087 19615 5041 20718711 5240999 683663 bravais-lattice index = 4 lattice parameter (alat) = 34.4458 a.u. unit-cell volume = 83481.8933 (a.u.)^3 number of atoms/cell = 252 number of atomic types = 3 number of electrons = 2016.00 number of Kohn-Sham states= 1210 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 34.445810 celldm(2)= 0.000000 celldm(3)= 2.358590 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.358590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.423982 ) PseudoPot. # 1 for Ti read from file: /home/sandeepr.iitkgp/arka/Ti3C2O2_QE/pseudos/Ti.pbe-spn-kjpaw_psl.1.0.0.UPF MD5 check sum: 01f69b0d8ba4438b2e03ac6ea4af1c0b Pseudo is Projector augmented-wave + core cor, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Shape of augmentation charge: PSQ 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 C read from file: /home/sandeepr.iitkgp/arka/Ti3C2O2_QE/pseudos/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: /home/sandeepr.iitkgp/arka/Ti3C2O2_QE/pseudos/O.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) C 4.00 12.01070 C ( 1.00) O 6.00 15.99900 O ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 0.0000000 0.0000000 0.6032498 ) 2 Ti tau( 2) = ( 0.0833336 0.0481130 0.7451200 ) 3 Ti tau( 3) = ( 0.0833336 0.0481130 0.4614345 ) 4 C tau( 4) = ( 0.0000000 0.0962259 0.6740752 ) 5 C tau( 5) = ( 0.0000000 0.0962259 0.5324245 ) 6 O tau( 6) = ( 0.0000000 0.0000000 0.7955919 ) 7 O tau( 7) = ( 0.0000000 0.0000000 0.4109077 ) 8 Ti tau( 8) = ( 0.1666672 0.0000000 0.6032498 ) 9 Ti tau( 9) = ( 0.3333345 0.0000000 0.6032498 ) 10 Ti tau( 10) = ( 0.5000017 0.0000000 0.6032498 ) 11 Ti tau( 11) = ( 0.6666689 0.0000000 0.6032498 ) 12 Ti tau( 12) = ( 0.8333362 0.0000000 0.6032498 ) 13 Ti tau( 13) = ( 0.2500009 0.0481130 0.7451200 ) 14 Ti tau( 14) = ( 0.4166681 0.0481130 0.7451200 ) 15 Ti tau( 15) = ( 0.5833353 0.0481130 0.7451200 ) 16 Ti tau( 16) = ( 0.7500026 0.0481130 0.7451200 ) 17 Ti tau( 17) = ( 0.9166698 0.0481130 0.7451200 ) 18 Ti tau( 18) = ( 0.2500009 0.0481130 0.4614345 ) 19 Ti tau( 19) = ( 0.4166681 0.0481130 0.4614345 ) 20 Ti tau( 20) = ( 0.5833353 0.0481130 0.4614345 ) 21 Ti tau( 21) = ( 0.7500026 0.0481130 0.4614345 ) 22 Ti tau( 22) = ( 0.9166698 0.0481130 0.4614345 ) 23 C tau( 23) = ( 0.1666672 0.0962259 0.6740752 ) 24 C tau( 24) = ( 0.3333345 0.0962259 0.6740752 ) 25 C tau( 25) = ( 0.5000017 0.0962259 0.6740752 ) 26 C tau( 26) = ( 0.6666689 0.0962259 0.6740752 ) 27 C tau( 27) = ( 0.8333362 0.0962259 0.6740752 ) 28 C tau( 28) = ( 0.1666672 0.0962259 0.5324245 ) 29 C tau( 29) = ( 0.3333345 0.0962259 0.5324245 ) 30 C tau( 30) = ( 0.5000017 0.0962259 0.5324245 ) 31 C tau( 31) = ( 0.6666689 0.0962259 0.5324245 ) 32 C tau( 32) = ( 0.8333362 0.0962259 0.5324245 ) 33 O tau( 33) = ( 0.1666672 0.0000000 0.7955919 ) 34 O tau( 34) = ( 0.3333345 0.0000000 0.7955919 ) 35 O tau( 35) = ( 0.5000017 0.0000000 0.7955919 ) 36 O tau( 36) = ( 0.6666689 0.0000000 0.7955919 ) 37 O tau( 37) = ( 0.8333362 0.0000000 0.7955919 ) 38 O tau( 38) = ( 0.1666672 0.0000000 0.4109077 ) 39 O tau( 39) = ( 0.3333345 0.0000000 0.4109077 ) 40 O tau( 40) = ( 0.5000017 0.0000000 0.4109077 ) 41 O tau( 41) = ( 0.6666689 0.0000000 0.4109077 ) 42 O tau( 42) = ( 0.8333362 0.0000000 0.4109077 ) 43 Ti tau( 43) = ( -0.0833336 0.1443389 0.6032498 ) 44 Ti tau( 44) = ( -0.1666672 0.2886777 0.6032498 ) 45 Ti tau( 45) = ( -0.2500009 0.4330166 0.6032498 ) 46 Ti tau( 46) = ( -0.3333345 0.5773555 0.6032498 ) 47 Ti tau( 47) = ( -0.4166681 0.7216944 0.6032498 ) 48 Ti tau( 48) = ( 0.0000000 0.1924518 0.7451200 ) 49 Ti tau( 49) = ( -0.0833336 0.3367907 0.7451200 ) 50 Ti tau( 50) = ( -0.1666672 0.4811296 0.7451200 ) 51 Ti tau( 51) = ( -0.2500009 0.6254685 0.7451200 ) 52 Ti tau( 52) = ( -0.3333345 0.7698073 0.7451200 ) 53 Ti tau( 53) = ( 0.0000000 0.1924518 0.4614345 ) 54 Ti tau( 54) = ( -0.0833336 0.3367907 0.4614345 ) 55 Ti tau( 55) = ( -0.1666672 0.4811296 0.4614345 ) 56 Ti tau( 56) = ( -0.2500009 0.6254685 0.4614345 ) 57 Ti tau( 57) = ( -0.3333345 0.7698073 0.4614345 ) 58 C tau( 58) = ( -0.0833336 0.2405648 0.6740752 ) 59 C tau( 59) = ( -0.1666672 0.3849037 0.6740752 ) 60 C tau( 60) = ( -0.2500009 0.5292425 0.6740752 ) 61 C tau( 61) = ( -0.3333345 0.6735814 0.6740752 ) 62 C tau( 62) = ( -0.4166681 0.8179203 0.6740752 ) 63 C tau( 63) = ( -0.0833336 0.2405648 0.5324245 ) 64 C tau( 64) = ( -0.1666672 0.3849037 0.5324245 ) 65 C tau( 65) = ( -0.2500009 0.5292425 0.5324245 ) 66 C tau( 66) = ( -0.3333345 0.6735814 0.5324245 ) 67 C tau( 67) = ( -0.4166681 0.8179203 0.5324245 ) 68 O tau( 68) = ( -0.0833336 0.1443389 0.7955919 ) 69 O tau( 69) = ( -0.1666672 0.2886777 0.7955919 ) 70 O tau( 70) = ( -0.2500009 0.4330166 0.7955919 ) 71 O tau( 71) = ( -0.3333345 0.5773555 0.7955919 ) 72 O tau( 72) = ( -0.4166681 0.7216944 0.7955919 ) 73 O tau( 73) = ( -0.0833336 0.1443389 0.4109077 ) 74 O tau( 74) = ( -0.1666672 0.2886777 0.4109077 ) 75 O tau( 75) = ( -0.2500009 0.4330166 0.4109077 ) 76 O tau( 76) = ( -0.3333345 0.5773555 0.4109077 ) 77 O tau( 77) = ( -0.4166681 0.7216944 0.4109077 ) 78 Ti tau( 78) = ( 0.0833336 0.1443389 0.6032498 ) 79 Ti tau( 79) = ( 0.0000000 0.2886777 0.6032498 ) 80 Ti tau( 80) = ( -0.0833336 0.4330166 0.6032498 ) 81 Ti tau( 81) = ( -0.1666672 0.5773555 0.6032498 ) 82 Ti tau( 82) = ( -0.2500009 0.7216944 0.6032498 ) 83 Ti tau( 83) = ( 0.2500009 0.1443389 0.6032498 ) 84 Ti tau( 84) = ( 0.1666672 0.2886777 0.6032498 ) 85 Ti tau( 85) = ( 0.0833336 0.4330166 0.6032498 ) 86 Ti tau( 86) = ( 0.0000000 0.5773555 0.6032498 ) 87 Ti tau( 87) = ( -0.0833336 0.7216944 0.6032498 ) 88 Ti tau( 88) = ( 0.4166681 0.1443389 0.6032498 ) 89 Ti tau( 89) = ( 0.3333345 0.2886777 0.6032498 ) 90 Ti tau( 90) = ( 0.2500009 0.4330166 0.6032498 ) 91 Ti tau( 91) = ( 0.1666672 0.5773555 0.6032498 ) 92 Ti tau( 92) = ( 0.0833336 0.7216944 0.6032498 ) 93 Ti tau( 93) = ( 0.5833353 0.1443389 0.6032498 ) 94 Ti tau( 94) = ( 0.5000017 0.2886777 0.6032498 ) 95 Ti tau( 95) = ( 0.4166681 0.4330166 0.6032498 ) 96 Ti tau( 96) = ( 0.3333345 0.5773555 0.6032498 ) 97 Ti tau( 97) = ( 0.2500009 0.7216944 0.6032498 ) 98 Ti tau( 98) = ( 0.7500026 0.1443389 0.6032498 ) 99 Ti tau( 99) = ( 0.6666689 0.2886777 0.6032498 ) 100 Ti tau( 100) = ( 0.5833353 0.4330166 0.6032498 ) 101 Ti tau( 101) = ( 0.5000017 0.5773555 0.6032498 ) 102 Ti tau( 102) = ( 0.4166681 0.7216944 0.6032498 ) 103 Ti tau( 103) = ( 0.1666672 0.1924518 0.7451200 ) 104 Ti tau( 104) = ( 0.0833336 0.3367907 0.7451200 ) 105 Ti tau( 105) = ( 0.0000000 0.4811296 0.7451200 ) 106 Ti tau( 106) = ( -0.0833336 0.6254685 0.7451200 ) 107 Ti tau( 107) = ( -0.1666672 0.7698073 0.7451200 ) 108 Ti tau( 108) = ( 0.3333345 0.1924518 0.7451200 ) 109 Ti tau( 109) = ( 0.2500009 0.3367907 0.7451200 ) 110 Ti tau( 110) = ( 0.1666672 0.4811296 0.7451200 ) 111 Ti tau( 111) = ( 0.0833336 0.6254685 0.7451200 ) 112 Ti tau( 112) = ( 0.0000000 0.7698073 0.7451200 ) 113 Ti tau( 113) = ( 0.5000017 0.1924518 0.7451200 ) 114 Ti tau( 114) = ( 0.4166681 0.3367907 0.7451200 ) 115 Ti tau( 115) = ( 0.3333345 0.4811296 0.7451200 ) 116 Ti tau( 116) = ( 0.2500009 0.6254685 0.7451200 ) 117 Ti tau( 117) = ( 0.1666672 0.7698073 0.7451200 ) 118 Ti tau( 118) = ( 0.6666689 0.1924518 0.7451200 ) 119 Ti tau( 119) = ( 0.5833353 0.3367907 0.7451200 ) 120 Ti tau( 120) = ( 0.5000017 0.4811296 0.7451200 ) 121 Ti tau( 121) = ( 0.4166681 0.6254685 0.7451200 ) 122 Ti tau( 122) = ( 0.3333345 0.7698073 0.7451200 ) 123 Ti tau( 123) = ( 0.8333362 0.1924518 0.7451200 ) 124 Ti tau( 124) = ( 0.7500026 0.3367907 0.7451200 ) 125 Ti tau( 125) = ( 0.6666689 0.4811296 0.7451200 ) 126 Ti tau( 126) = ( 0.5833353 0.6254685 0.7451200 ) 127 Ti tau( 127) = ( 0.5000017 0.7698073 0.7451200 ) 128 Ti tau( 128) = ( 0.1666672 0.1924518 0.4614345 ) 129 Ti tau( 129) = ( 0.0833336 0.3367907 0.4614345 ) 130 Ti tau( 130) = ( 0.0000000 0.4811296 0.4614345 ) 131 Ti tau( 131) = ( -0.0833336 0.6254685 0.4614345 ) 132 Ti tau( 132) = ( -0.1666672 0.7698073 0.4614345 ) 133 Ti tau( 133) = ( 0.3333345 0.1924518 0.4614345 ) 134 Ti tau( 134) = ( 0.2500009 0.3367907 0.4614345 ) 135 Ti tau( 135) = ( 0.1666672 0.4811296 0.4614345 ) 136 Ti tau( 136) = ( 0.0833336 0.6254685 0.4614345 ) 137 Ti tau( 137) = ( 0.0000000 0.7698073 0.4614345 ) 138 Ti tau( 138) = ( 0.5000017 0.1924518 0.4614345 ) 139 Ti tau( 139) = ( 0.4166681 0.3367907 0.4614345 ) 140 Ti tau( 140) = ( 0.3333345 0.4811296 0.4614345 ) 141 Ti tau( 141) = ( 0.2500009 0.6254685 0.4614345 ) 142 Ti tau( 142) = ( 0.1666672 0.7698073 0.4614345 ) 143 Ti tau( 143) = ( 0.6666689 0.1924518 0.4614345 ) 144 Ti tau( 144) = ( 0.5833353 0.3367907 0.4614345 ) 145 Ti tau( 145) = ( 0.5000017 0.4811296 0.4614345 ) 146 Ti tau( 146) = ( 0.4166681 0.6254685 0.4614345 ) 147 Ti tau( 147) = ( 0.3333345 0.7698073 0.4614345 ) 148 Ti tau( 148) = ( 0.8333362 0.1924518 0.4614345 ) 149 Ti tau( 149) = ( 0.7500026 0.3367907 0.4614345 ) 150 Ti tau( 150) = ( 0.6666689 0.4811296 0.4614345 ) 151 Ti tau( 151) = ( 0.5833353 0.6254685 0.4614345 ) 152 Ti tau( 152) = ( 0.5000017 0.7698073 0.4614345 ) 153 C tau( 153) = ( 0.0833336 0.2405648 0.6740752 ) 154 C tau( 154) = ( 0.0000000 0.3849037 0.6740752 ) 155 C tau( 155) = ( -0.0833336 0.5292425 0.6740752 ) 156 C tau( 156) = ( -0.1666672 0.6735814 0.6740752 ) 157 C tau( 157) = ( -0.2500009 0.8179203 0.6740752 ) 158 C tau( 158) = ( 0.2500009 0.2405648 0.6740752 ) 159 C tau( 159) = ( 0.1666672 0.3849037 0.6740752 ) 160 C tau( 160) = ( 0.0833336 0.5292425 0.6740752 ) 161 C tau( 161) = ( 0.0000000 0.6735814 0.6740752 ) 162 C tau( 162) = ( -0.0833336 0.8179203 0.6740752 ) 163 C tau( 163) = ( 0.4166681 0.2405648 0.6740752 ) 164 C tau( 164) = ( 0.3333345 0.3849037 0.6740752 ) 165 C tau( 165) = ( 0.2500009 0.5292425 0.6740752 ) 166 C tau( 166) = ( 0.1666672 0.6735814 0.6740752 ) 167 C tau( 167) = ( 0.0833336 0.8179203 0.6740752 ) 168 C tau( 168) = ( 0.5833353 0.2405648 0.6740752 ) 169 C tau( 169) = ( 0.5000017 0.3849037 0.6740752 ) 170 C tau( 170) = ( 0.4166681 0.5292425 0.6740752 ) 171 C tau( 171) = ( 0.3333345 0.6735814 0.6740752 ) 172 C tau( 172) = ( 0.2500009 0.8179203 0.6740752 ) 173 C tau( 173) = ( 0.7500026 0.2405648 0.6740752 ) 174 C tau( 174) = ( 0.6666689 0.3849037 0.6740752 ) 175 C tau( 175) = ( 0.5833353 0.5292425 0.6740752 ) 176 C tau( 176) = ( 0.5000017 0.6735814 0.6740752 ) 177 C tau( 177) = ( 0.4166681 0.8179203 0.6740752 ) 178 C tau( 178) = ( 0.0833336 0.2405648 0.5324245 ) 179 C tau( 179) = ( 0.0000000 0.3849037 0.5324245 ) 180 C tau( 180) = ( -0.0833336 0.5292425 0.5324245 ) 181 C tau( 181) = ( -0.1666672 0.6735814 0.5324245 ) 182 C tau( 182) = ( -0.2500009 0.8179203 0.5324245 ) 183 C tau( 183) = ( 0.2500009 0.2405648 0.5324245 ) 184 C tau( 184) = ( 0.1666672 0.3849037 0.5324245 ) 185 C tau( 185) = ( 0.0833336 0.5292425 0.5324245 ) 186 C tau( 186) = ( 0.0000000 0.6735814 0.5324245 ) 187 C tau( 187) = ( -0.0833336 0.8179203 0.5324245 ) 188 C tau( 188) = ( 0.4166681 0.2405648 0.5324245 ) 189 C tau( 189) = ( 0.3333345 0.3849037 0.5324245 ) 190 C tau( 190) = ( 0.2500009 0.5292425 0.5324245 ) 191 C tau( 191) = ( 0.1666672 0.6735814 0.5324245 ) 192 C tau( 192) = ( 0.0833336 0.8179203 0.5324245 ) 193 C tau( 193) = ( 0.5833353 0.2405648 0.5324245 ) 194 C tau( 194) = ( 0.5000017 0.3849037 0.5324245 ) 195 C tau( 195) = ( 0.4166681 0.5292425 0.5324245 ) 196 C tau( 196) = ( 0.3333345 0.6735814 0.5324245 ) 197 C tau( 197) = ( 0.2500009 0.8179203 0.5324245 ) 198 C tau( 198) = ( 0.7500026 0.2405648 0.5324245 ) 199 C tau( 199) = ( 0.6666689 0.3849037 0.5324245 ) 200 C tau( 200) = ( 0.5833353 0.5292425 0.5324245 ) 201 C tau( 201) = ( 0.5000017 0.6735814 0.5324245 ) 202 C tau( 202) = ( 0.4166681 0.8179203 0.5324245 ) 203 O tau( 203) = ( 0.0833336 0.1443389 0.7955919 ) 204 O tau( 204) = ( 0.0000000 0.2886777 0.7955919 ) 205 O tau( 205) = ( -0.0833336 0.4330166 0.7955919 ) 206 O tau( 206) = ( -0.1666672 0.5773555 0.7955919 ) 207 O tau( 207) = ( -0.2500009 0.7216944 0.7955919 ) 208 O tau( 208) = ( 0.2500009 0.1443389 0.7955919 ) 209 O tau( 209) = ( 0.1666672 0.2886777 0.7955919 ) 210 O tau( 210) = ( 0.0833336 0.4330166 0.7955919 ) 211 O tau( 211) = ( 0.0000000 0.5773555 0.7955919 ) 212 O tau( 212) = ( -0.0833336 0.7216944 0.7955919 ) 213 O tau( 213) = ( 0.4166681 0.1443389 0.7955919 ) 214 O tau( 214) = ( 0.3333345 0.2886777 0.7955919 ) 215 O tau( 215) = ( 0.2500009 0.4330166 0.7955919 ) 216 O tau( 216) = ( 0.1666672 0.5773555 0.7955919 ) 217 O tau( 217) = ( 0.0833336 0.7216944 0.7955919 ) 218 O tau( 218) = ( 0.5833353 0.1443389 0.7955919 ) 219 O tau( 219) = ( 0.5000017 0.2886777 0.7955919 ) 220 O tau( 220) = ( 0.4166681 0.4330166 0.7955919 ) 221 O tau( 221) = ( 0.3333345 0.5773555 0.7955919 ) 222 O tau( 222) = ( 0.2500009 0.7216944 0.7955919 ) 223 O tau( 223) = ( 0.7500026 0.1443389 0.7955919 ) 224 O tau( 224) = ( 0.6666689 0.2886777 0.7955919 ) 225 O tau( 225) = ( 0.5833353 0.4330166 0.7955919 ) 226 O tau( 226) = ( 0.5000017 0.5773555 0.7955919 ) 227 O tau( 227) = ( 0.4166681 0.7216944 0.7955919 ) 228 O tau( 228) = ( 0.0833336 0.1443389 0.4109077 ) 229 O tau( 229) = ( 0.0000000 0.2886777 0.4109077 ) 230 O tau( 230) = ( -0.0833336 0.4330166 0.4109077 ) 231 O tau( 231) = ( -0.1666672 0.5773555 0.4109077 ) 232 O tau( 232) = ( -0.2500009 0.7216944 0.4109077 ) 233 O tau( 233) = ( 0.2500009 0.1443389 0.4109077 ) 234 O tau( 234) = ( 0.1666672 0.2886777 0.4109077 ) 235 O tau( 235) = ( 0.0833336 0.4330166 0.4109077 ) 236 O tau( 236) = ( 0.0000000 0.5773555 0.4109077 ) 237 O tau( 237) = ( -0.0833336 0.7216944 0.4109077 ) 238 O tau( 238) = ( 0.4166681 0.1443389 0.4109077 ) 239 O tau( 239) = ( 0.3333345 0.2886777 0.4109077 ) 240 O tau( 240) = ( 0.2500009 0.4330166 0.4109077 ) 241 O tau( 241) = ( 0.1666672 0.5773555 0.4109077 ) 242 O tau( 242) = ( 0.0833336 0.7216944 0.4109077 ) 243 O tau( 243) = ( 0.5833353 0.1443389 0.4109077 ) 244 O tau( 244) = ( 0.5000017 0.2886777 0.4109077 ) 245 O tau( 245) = ( 0.4166681 0.4330166 0.4109077 ) 246 O tau( 246) = ( 0.3333345 0.5773555 0.4109077 ) 247 O tau( 247) = ( 0.2500009 0.7216944 0.4109077 ) 248 O tau( 248) = ( 0.7500026 0.1443389 0.4109077 ) 249 O tau( 249) = ( 0.6666689 0.2886777 0.4109077 ) 250 O tau( 250) = ( 0.5833353 0.4330166 0.4109077 ) 251 O tau( 251) = ( 0.5000017 0.5773555 0.4109077 ) 252 O tau( 252) = ( 0.4166681 0.7216944 0.4109077 ) number of k points= 9 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.1600000 k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.1600000 k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.3200000 k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.1600000 k( 6) = ( -0.2000000 0.1154701 0.0000000), wk = 0.3200000 k( 7) = ( -0.4000000 0.2309401 0.0000000), wk = 0.3200000 k( 8) = ( 0.4000000 0.0000000 0.0000000), wk = 0.1600000 k( 9) = ( -0.4000000 0.4618802 0.0000000), wk = 0.3200000 Dense grid: 20718711 G-vectors FFT dimensions: ( 270, 270, 640) Smooth grid: 5240999 G-vectors FFT dimensions: ( 180, 180, 405) Estimated max dynamical RAM per process > 743.02 MB Estimated total dynamical RAM > 348.29 GB ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D The code is running with the 2D cutoff Please refer to: Sohier, T., Calandra, M., & Mauri, F. (2017), Density functional perturbation theory for gated two-dimensional heterostructu res: Theoretical developments and application to flexural phonons in graphene. Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448 ----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 2015.83721, renormalised to 2016.00000 negative rho (up, down): 1.553E-02 0.000E+00 Starting wfcs are 1656 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 224.5 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 2.705E-04 0.000E+00 total cpu time spent up to now is 648.6 secs total energy = -24117.19001657 Ry Harris-Foulkes estimate = -24211.98839383 Ry estimated scf accuracy < 120.28794913 Ry iteration # 2 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 6.0 negative rho (up, down): 1.043E-01 0.000E+00 total cpu time spent up to now is 1488.4 secs total energy = -23971.39951154 Ry Harris-Foulkes estimate = -24344.38233350 Ry estimated scf accuracy < 1498.76172300 Ry iteration # 3 ecut= 60.00 Ry beta= 0.70 Davidson diagonalization with overlap