Program PWSCF v.6.3 starts on 5Jan2021 at 19:56:27 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 *** WARNING: using old-style file format, will disappear from next version *** Parallel version (MPI & OpenMP), running on 108 processor cores Number of MPI processes: 108 Threads/MPI process: 1 MPI processes distributed on 6 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 27 Reading input from aiida.in 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 Mg.pbe-n-kjpaw_psl.0.3.0.UPF: wavefunction(s) 3S renormalized 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: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 15 6 774 194 47 Max 39 16 7 777 197 49 Sum 1027 411 165 20929 5281 1289 bravais-lattice index = 0 lattice parameter (alat) = 5.8499 a.u. unit-cell volume = 154.1061 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.4000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 5.849884 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) = ( 0.577350 0.577350 0.577350 ) a(2) = ( 0.577350 -0.577350 -0.577350 ) a(3) = ( -0.577350 0.577350 -0.577350 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.866025 0.866025 -0.000000 ) b(2) = ( 0.866025 0.000000 -0.866025 ) b(3) = ( 0.000000 0.866025 -0.866025 ) PseudoPot. # 1 for Mg read from file: ./pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.UPF MD5 check sum: 24ecedc7f3e3cbe212e682f4413594e4 Pseudo is Projector augmented-wave + core cor, Zval = 2.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: PSQ 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 atomic species valence mass pseudopotential Mg 2.00 24.30500 Mg( 1.00) No symmetry 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 ) Cartesian axes site n. atom positions (alat units) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 16388 Methfessel-Paxton smearing, width (Ry)= 0.0441 cart. coord. in units 2pi/alat cryst. coord. Dense grid: 20929 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 5281 G-vectors FFT dimensions: ( 24, 24, 24) Dynamical RAM for wfc: 0.01 MB Dynamical RAM for wfc (w. buffer): 30.01 MB Dynamical RAM for str. fact: 0.01 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 0.00 MB Dynamical RAM for qrad: 0.85 MB Dynamical RAM for rho,v,vnew: 0.11 MB Dynamical RAM for rhoin: 0.04 MB Dynamical RAM for rho*nmix: 0.19 MB Dynamical RAM for G-vectors: 0.05 MB Dynamical RAM for h,s,v(r/c): 0.03 MB Dynamical RAM for : 0.00 MB Dynamical RAM for psi: 0.03 MB Dynamical RAM for hpsi: 0.03 MB Dynamical RAM for spsi: 0.03 MB Dynamical RAM for wfcinit/wfcrot: 0.02 MB Dynamical RAM for addusdens: 0.14 MB Dynamical RAM for addusforce: 0.14 MB Dynamical RAM for addusstress: 0.15 MB Estimated static dynamical RAM per process > 31.41 MB Estimated max dynamical RAM per process > 31.73 MB Estimated total dynamical RAM > 3.35 GB Initial potential from superposition of free atoms starting charge 1.99908, renormalised to 2.00000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cft_1z (3): stopped in DFTI_NUMBER_OF_TRANSFORMS %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...