Program PWSCF v.6.4.1 starts on 20Apr2019 at 11:25:16 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), running on 12 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Reading input from espresso.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 Message from routine read_upf:: Pseudo file Ni.pbe-n-nc.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md IMPORTANT: XC functional enforced from input : Exchange-correlation = SCAN ( 0 0 0 0 0 5) Using LIBXC version = 4 3 4 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 11 4 466 88 22 Max 36 12 5 469 90 25 Sum 421 139 55 5601 1067 283 Title: lasda_6.4.1(SCF) bravais-lattice index = 2 lattice parameter (alat) = 6.4800 a.u. unit-cell volume = 68.0245 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SCAN ( 0 0 0 0 0 5) Using LIBXC version = 4 3 4 celldm(1)= 6.480003 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) 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 Ni read from file: /pseudopotentials/Ni.pbe-n-nc.UPF MD5 check sum: 6e9bff8029b02a3549034f70dac3666e Pseudo is Norm-conserving + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1195 points, 2 beta functions with: l(1) = 1 l(2) = 2 atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0039062 k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0117188 k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0117188 k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0117188 k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0117188 k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0117188 k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0117188 k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0117188 k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0117188 k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0234375 k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0234375 k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0234375 k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0234375 k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0234375 k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0234375 k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0117188 k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0234375 k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0234375 k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0234375 k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0234375 k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0234375 k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0117188 k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0234375 k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0234375 k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0234375 k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0234375 k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0117188 k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0234375 k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0234375 k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0117188 k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0234375 k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0117188 k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0039062 k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0117188 k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0117188 k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0117188 k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0117188 k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0117188 k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0117188 k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0234375 k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0234375 k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0234375 k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0234375 k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0117188 k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0234375 k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0234375 k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0234375 k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0117188 k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0234375 k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0117188 k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0039062 k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0117188 k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0117188 k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0117188 k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0117188 k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0234375 k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0234375 k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0117188 k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0039062 k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0117188 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.39 MB Estimated total dynamical RAM > 16.62 MB Generating pointlists ... new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 Check: negative core charge= -0.001579 Initial potential from superposition of free atoms starting charge 9.99975, renormalised to 10.00000 Starting wfcs are 9 randomized atomic wfcs total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 21.5 Warning: too many iterations in bisection Ef = ********** sumk = 10.000000 electrons total cpu time spent up to now is 3.7 secs total energy =***************** Ry Harris-Foulkes estimate =***************** Ry estimated scf accuracy < 96.87708955 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 7.99 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 10.4 Warning: too many iterations in bisection Ef = ********** sumk = 10.000000 electrons total cpu time spent up to now is 5.2 secs total energy =***************** Ry Harris-Foulkes estimate =***************** Ry estimated scf accuracy < 44.74083347 Ry total magnetization = 6.00 Bohr mag/cell absolute magnetization = 7.89 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.00E-02, avg # of iterations = 39.1 total cpu time spent up to now is 11.0 secs total energy =***************** Ry Harris-Foulkes estimate =***************** Ry estimated scf accuracy < 5933.60647723 Ry total magnetization = -6.00 Bohr mag/cell absolute magnetization = 6.26 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_bands (1): too many bands are not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 5 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. --------------------------------------------------------------------------