No protocol specified -------------------------------------------------------------------------- WARNING: No preset parameters were found for the device that Open MPI detected: Local host: come Device name: irdma0 Device vendor ID: 0x8086 Device vendor part ID: 14289 Default device parameters will be used, which may result in lower performance. You can edit any of the files specified by the btl_openib_device_param_files MCA parameter to set values for your device. NOTE: You can turn off this warning by setting the MCA parameter btl_openib_warn_no_device_params_found to 0. -------------------------------------------------------------------------- -------------------------------------------------------------------------- No OpenFabrics connection schemes reported that they were able to be used on a specific port. As such, the openib BTL (OpenFabrics support) will be disabled for this port. Local host: come Local device: irdma1 Local port: 1 CPCs attempted: udcm -------------------------------------------------------------------------- Program PWSCF v.7.2 starts on 12May2025 at 14:33:56 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 4 processors MPI processes distributed on 1 nodes 104026 MiB available memory on the printing compute node when the environment starts Reading input from scf.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 120000 Max angular momentum in pseudopotentials (lmaxx) = 4 file Cs.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file I.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file Pb.pbe-mt_fhi.UPF: wavefunction(s) 5f renormalized Found identity + ( 0.0000 0.0000 -0.5000) symmetry This is a supercell, fractional translations are disabled Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead R & G space division: proc/nbgrp/npool/nimage = 4 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3582 1788 481 322438 113964 15865 Max 3583 1789 482 322442 113967 15866 Sum 14329 7153 1925 1289759 455863 63461 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 23.7166 a.u. unit-cell volume = 13340.0452 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 288.00 number of Kohn-Sham states= 173 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry scf convergence threshold = 1.0E-09 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 23.716600 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cs read from file: ../pseudo/Cs.pbe-mt_fhi.UPF MD5 check sum: 0923bf45ec9ba2264b27186aea41893d Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 PseudoPot. # 2 for I read from file: ../pseudo/I.pbe-mt_fhi.UPF MD5 check sum: a40e5956cfd3a021ba13eee54f446581 Pseudo is Norm-conserving, Zval = 7.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 551 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 3 for Pb read from file: ../pseudo/Pb.pbe-mt_fhi.UPF MD5 check sum: 5966b728dc5a6bea05289f5a00dbd87b Pseudo is Norm-conserving + core correction, Zval = 14.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 569 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Cs 1.00 132.90545 Cs( 1.00) I 7.00 126.90447 I ( 1.00) Pb 14.00 207.20000 Pb( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 ) 2 Cs tau( 2) = ( 0.2500000 0.2500000 0.7500000 ) 3 Cs tau( 3) = ( 0.2500000 0.7500000 0.2500000 ) 4 Cs tau( 4) = ( 0.2500000 0.7500000 0.7500000 ) 5 Cs tau( 5) = ( 0.7500000 0.2500000 0.2500000 ) 6 Cs tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 Cs tau( 7) = ( 0.7500000 0.7500000 0.2500000 ) 8 Cs tau( 8) = ( 0.7500000 0.7500000 0.7500000 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 ) 15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 ) 16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.0000000 0.5000000 0.2500000 ) 20 I tau( 20) = ( 0.0000000 0.5000000 0.7500000 ) 21 I tau( 21) = ( 0.5000000 0.0000000 0.2500000 ) 22 I tau( 22) = ( 0.5000000 0.0000000 0.7500000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 ) 25 I tau( 25) = ( 0.0000000 0.2500000 0.0000000 ) 26 I tau( 26) = ( 0.0000000 0.2500000 0.5000000 ) 27 I tau( 27) = ( 0.0000000 0.7500000 0.0000000 ) 28 I tau( 28) = ( 0.0000000 0.7500000 0.5000000 ) 29 I tau( 29) = ( 0.5000000 0.2500000 0.0000000 ) 30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 ) 31 I tau( 31) = ( 0.5000000 0.7500000 0.0000000 ) 32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 ) 33 I tau( 33) = ( 0.2500000 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2500000 0.0000000 0.5000000 ) 35 I tau( 35) = ( 0.2500000 0.5000000 0.0000000 ) 36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 ) 37 I tau( 37) = ( 0.7500000 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7500000 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.7500000 0.5000000 0.0000000 ) 40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Cs tau( 1) = ( 0.2500000 0.2500000 0.2500000 ) 2 Cs tau( 2) = ( 0.2500000 0.2500000 0.7500000 ) 3 Cs tau( 3) = ( 0.2500000 0.7500000 0.2500000 ) 4 Cs tau( 4) = ( 0.2500000 0.7500000 0.7500000 ) 5 Cs tau( 5) = ( 0.7500000 0.2500000 0.2500000 ) 6 Cs tau( 6) = ( 0.7500000 0.2500000 0.7500000 ) 7 Cs tau( 7) = ( 0.7500000 0.7500000 0.2500000 ) 8 Cs tau( 8) = ( 0.7500000 0.7500000 0.7500000 ) 9 Pb tau( 9) = ( 0.0000000 0.0000000 0.0000000 ) 10 Pb tau( 10) = ( 0.0000000 0.0000000 0.5000000 ) 11 Pb tau( 11) = ( 0.0000000 0.5000000 0.0000000 ) 12 Pb tau( 12) = ( 0.0000000 0.5000000 0.5000000 ) 13 Pb tau( 13) = ( 0.5000000 0.0000000 0.0000000 ) 14 Pb tau( 14) = ( 0.5000000 0.0000000 0.5000000 ) 15 Pb tau( 15) = ( 0.5000000 0.5000000 0.0000000 ) 16 Pb tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 I tau( 17) = ( 0.0000000 0.0000000 0.2500000 ) 18 I tau( 18) = ( 0.0000000 0.0000000 0.7500000 ) 19 I tau( 19) = ( 0.0000000 0.5000000 0.2500000 ) 20 I tau( 20) = ( 0.0000000 0.5000000 0.7500000 ) 21 I tau( 21) = ( 0.5000000 0.0000000 0.2500000 ) 22 I tau( 22) = ( 0.5000000 0.0000000 0.7500000 ) 23 I tau( 23) = ( 0.5000000 0.5000000 0.2500000 ) 24 I tau( 24) = ( 0.5000000 0.5000000 0.7500000 ) 25 I tau( 25) = ( 0.0000000 0.2500000 0.0000000 ) 26 I tau( 26) = ( 0.0000000 0.2500000 0.5000000 ) 27 I tau( 27) = ( 0.0000000 0.7500000 0.0000000 ) 28 I tau( 28) = ( 0.0000000 0.7500000 0.5000000 ) 29 I tau( 29) = ( 0.5000000 0.2500000 0.0000000 ) 30 I tau( 30) = ( 0.5000000 0.2500000 0.5000000 ) 31 I tau( 31) = ( 0.5000000 0.7500000 0.0000000 ) 32 I tau( 32) = ( 0.5000000 0.7500000 0.5000000 ) 33 I tau( 33) = ( 0.2500000 0.0000000 0.0000000 ) 34 I tau( 34) = ( 0.2500000 0.0000000 0.5000000 ) 35 I tau( 35) = ( 0.2500000 0.5000000 0.0000000 ) 36 I tau( 36) = ( 0.2500000 0.5000000 0.5000000 ) 37 I tau( 37) = ( 0.7500000 0.0000000 0.0000000 ) 38 I tau( 38) = ( 0.7500000 0.0000000 0.5000000 ) 39 I tau( 39) = ( 0.7500000 0.5000000 0.0000000 ) 40 I tau( 40) = ( 0.7500000 0.5000000 0.5000000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1875000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0937500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.3750000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.3750000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.3750000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.1875000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 Dense grid: 1289759 G-vectors FFT dimensions: ( 135, 135, 135) Smooth grid: 455863 G-vectors FFT dimensions: ( 96, 96, 96) Dynamical RAM for wfc: 37.61 MB Dynamical RAM for wfc (w. buffer): 413.70 MB Dynamical RAM for str. fact: 14.76 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 126.96 MB Dynamical RAM for qrad: 1.72 MB Dynamical RAM for rho,v,vnew: 28.94 MB Dynamical RAM for rhoin: 9.65 MB Dynamical RAM for rho*nmix: 78.72 MB Dynamical RAM for G-vectors: 19.32 MB Dynamical RAM for h,s,v(r/c): 1.37 MB Dynamical RAM for : 1.54 MB Dynamical RAM for psi: 75.22 MB Dynamical RAM for hpsi: 75.22 MB Dynamical RAM for wfcinit/wfcrot: 287.64 MB Estimated static dynamical RAM per process > 658.37 MB Estimated max dynamical RAM per process > 1.00 GB Estimated total dynamical RAM > 4.00 GB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 207.6410, renormalised to 288.0000 negative rho (up, down): 3.793E-05 0.000E+00 Starting wfcs are 640 randomized atomic wfcs [come:1690322] 7 more processes have sent help message help-mpi-btl-openib.txt / no device params found [come:1690322] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [come:1690322] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port libi40iw-i40iw_ureg_mr: Failed to register memory Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: libi40iw-i40iw_ureg_mr: Failed to register memory Program received signal SIGSEGV: Segmentation fault - invalid memory reference. Backtrace for this error: #0 0x7f0a7c2ded11 in ??? #1 0x7f0a7c2ddee5 in ??? #2 0x7f0a7bf5408f in ??? at /build/glibc-FcRMwW/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0 #3 0x7f0a7998d1c2 in ??? #4 0x7f0a7bd66853 in ??? #5 0x7f0a7be39904 in ??? #6 0x7f0a7be9383b in ??? #7 0x7f0a7be8fa3e in ??? #8 0x7f0a79703d95 in ??? #9 0x7f0a7be51b0f in ??? #10 0x7f0a7c5ce0a8 in ??? #11 0x55b1995f1fef in __zhpev_module_MOD_pzsteqr at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1184 #12 0x55b1995f7793 in pzhpev_drv_x_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1631 #13 0x55b1995ec354 in laxlib_pzheevd_x_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/ptoolkit.f90:6085 #14 0x55b1995d467c in laxlib_pcdiaghg_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/cdiaghg.f90:591 #15 0x55b1991b6c92 in protate_wfc_k_ at /home/yash/Downloads/q-e-qe-7.2/KS_Solvers/DENSE/rotate_wfc_k.f90:256 #16 0x55b19903924a in rotate_wfc_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/rotate_wfc.f90:69 #17 0x55b198fd6ab2 in init_wfc_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:418 #18 0x55b198fd86a7 in wfcinit_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:254 #19 0x55b198ed00e9 in init_run_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/init_run.f90:192 #20 0x55b198f62358 in run_pwscf_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/run_pwscf.f90:158 #21 0x55b198e77ec3 in pwscf at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:85 #22 0x55b198e77bfe in main at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:40 #0 0x7fe086f9ed11 in ??? #1 0x7fe086f9dee5 in ??? #2 0x7fe086c1408f in ??? at /build/glibc-FcRMwW/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0 #3 0x7fe08464d1c2 in ??? #4 0x7fe086a26853 in ??? #5 0x7fe086af9904 in ??? #6 0x7fe086b5383b in ??? #7 0x7fe086b4fa3e in ??? #8 0x7fe0843c3d95 in ??? #9 0x7fe086b11b0f in ??? #10 0x7fe08728e0a8 in ??? #11 0x56061639f048 in __zhpev_module_MOD_pzsteqr at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1192 #12 0x5606163a4793 in pzhpev_drv_x_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/zhpev_drv.f90:1631 #13 0x560616399354 in laxlib_pzheevd_x_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/ptoolkit.f90:6085 #14 0x56061638167c in laxlib_pcdiaghg_ at /home/yash/Downloads/q-e-qe-7.2/LAXlib/cdiaghg.f90:591 #15 0x560615f63c92 in protate_wfc_k_ at /home/yash/Downloads/q-e-qe-7.2/KS_Solvers/DENSE/rotate_wfc_k.f90:256 #16 0x560615de624a in rotate_wfc_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/rotate_wfc.f90:69 #17 0x560615d83ab2 in init_wfc_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:418 #18 0x560615d856a7 in wfcinit_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/wfcinit.f90:254 #19 0x560615c7d0e9 in init_run_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/init_run.f90:192 #20 0x560615d0f358 in run_pwscf_ at /home/yash/Downloads/q-e-qe-7.2/PW/src/run_pwscf.f90:158 #21 0x560615c24ec3 in pwscf at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:85 #22 0x560615c24bfe in main at /home/yash/Downloads/q-e-qe-7.2/PW/src/pwscf.f90:40 -------------------------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. -------------------------------------------------------------------------- -------------------------------------------------------------------------- mpirun noticed that process rank 1 with PID 0 on node come exited on signal 11 (Segmentation fault). --------------------------------------------------------------------------