Program PWSCF v.5.2.0 (svn rev. 11777) starts on 21Oct2015 at 14:11:27 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); 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 384 processors K-points division: npool = 3 R & G space division: proc/nbgrp/npool/nimage = 128 wavefunctions fft division: fft and procs/group = 8 16 Reading input from Na3Bi_331.qe 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 Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 10* 10 procs) Found symmetry operation: I + ( 0.3333 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 102 26 16866 16866 2210 Max 103 103 27 16881 16881 2223 Sum 13141 13141 3403 2160019 2160019 283643 bravais-lattice index = 0 lattice parameter (alat) = 30.8857 a.u. unit-cell volume = 45218.5768 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 2 number of electrons = 756.00 number of Kohn-Sham states= 896 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) nstep = 50 Non magnetic calculation with spin-orbit celldm(1)= 30.885684 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) = ( -0.500000 0.866024 0.000000 ) a(3) = ( 0.000000 0.000000 1.772210 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577351 -0.000000 ) b(2) = ( 0.000000 1.154702 -0.000000 ) b(3) = ( 0.000000 -0.000000 0.564267 ) PseudoPot. # 1 for Bi read from file: /group/partner1197/kodonnell/qe_pseudos/PSEUDOPOTENTIALS/Bi.rel-pbe-dn-kjpaw_psl.0.2.2.UPF MD5 check sum: e987ec89bc841665e71b0a324262244d Pseudo is Projector augmented-wave + core cor, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: PSQ Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /group/partner1197/kodonnell/qe_pseudos/PSEUDOPOTENTIALS/Na.rel-pbe-spn-kjpaw_psl.0.2.UPF MD5 check sum: dbd7a32f498727a526a7cd3509357491 Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: PSQ Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 1.00000 Bi( 1.00) Na 9.00 1.00000 Na( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( 0.0000000 0.1924865 0.1476995 ) 2 Na tau( 2) = ( 0.1666667 0.2886686 0.1476995 ) 3 Na tau( 3) = ( 0.0000000 0.1924865 0.3444077 ) 4 Bi tau( 4) = ( 0.1666667 0.0962433 0.4430372 ) 5 Na tau( 5) = ( 0.1666667 0.2886686 0.4430372 ) 6 Na tau( 6) = ( 0.1666667 0.0962433 0.0490088 ) 7 Na tau( 7) = ( 0.1666667 0.0962433 0.2463289 ) 8 Na tau( 8) = ( 0.0000000 0.1924865 0.5417279 ) 9 Bi tau( 9) = ( -0.1666667 0.4811552 0.1476995 ) 10 Na tau( 10) = ( 0.0000000 0.5773372 0.1476995 ) 11 Na tau( 11) = ( -0.1666667 0.4811552 0.3444077 ) 12 Bi tau( 12) = ( 0.0000000 0.3849119 0.4430372 ) 13 Na tau( 13) = ( 0.0000000 0.5773372 0.4430372 ) 14 Na tau( 14) = ( 0.0000000 0.3849119 0.0490088 ) 15 Na tau( 15) = ( 0.0000000 0.3849119 0.2463289 ) 16 Na tau( 16) = ( -0.1666667 0.4811552 0.5417279 ) 17 Bi tau( 17) = ( -0.3333333 0.7698238 0.1476995 ) 18 Na tau( 18) = ( -0.1666667 0.8660059 0.1476995 ) 19 Na tau( 19) = ( -0.3333333 0.7698238 0.3444077 ) 20 Bi tau( 20) = ( -0.1666667 0.6735805 0.4430372 ) 21 Na tau( 21) = ( -0.1666667 0.8660059 0.4430372 ) 22 Na tau( 22) = ( -0.1666667 0.6735805 0.0490088 ) 23 Na tau( 23) = ( -0.1666667 0.6735805 0.2463289 ) 24 Na tau( 24) = ( -0.3333333 0.7698238 0.5417279 ) 25 Bi tau( 25) = ( 0.3333333 0.1924865 0.1476995 ) 26 Na tau( 26) = ( 0.5000000 0.2886686 0.1476995 ) 27 Na tau( 27) = ( 0.3333333 0.1924865 0.3444077 ) 28 Bi tau( 28) = ( 0.5000000 0.0962433 0.4430372 ) 29 Na tau( 29) = ( 0.5000000 0.2886686 0.4430372 ) 30 Na tau( 30) = ( 0.5000000 0.0962433 0.0490088 ) 31 Na tau( 31) = ( 0.5000000 0.0962433 0.2463289 ) 32 Na tau( 32) = ( 0.3333333 0.1924865 0.5417279 ) 33 Bi tau( 33) = ( 0.1666667 0.4811552 0.1476995 ) 34 Na tau( 34) = ( 0.3333333 0.5773372 0.1476995 ) 35 Na tau( 35) = ( 0.1666667 0.4811552 0.3444077 ) 36 Bi tau( 36) = ( 0.3333333 0.3849119 0.4430372 ) 37 Na tau( 37) = ( 0.3333333 0.5773372 0.4430372 ) 38 Na tau( 38) = ( 0.3333333 0.3849119 0.0490088 ) 39 Na tau( 39) = ( 0.3333333 0.3849119 0.2463289 ) 40 Na tau( 40) = ( 0.1666667 0.4811552 0.5417279 ) 41 Bi tau( 41) = ( 0.0000000 0.7698238 0.1476995 ) 42 Na tau( 42) = ( 0.1666667 0.8660059 0.1476995 ) 43 Na tau( 43) = ( 0.0000000 0.7698238 0.3444077 ) 44 Bi tau( 44) = ( 0.1666667 0.6735805 0.4430372 ) 45 Na tau( 45) = ( 0.1666667 0.8660059 0.4430372 ) 46 Na tau( 46) = ( 0.1666667 0.6735805 0.0490088 ) 47 Na tau( 47) = ( 0.1666667 0.6735805 0.2463289 ) 48 Na tau( 48) = ( 0.0000000 0.7698238 0.5417279 ) 49 Bi tau( 49) = ( 0.6666667 0.1924865 0.1476995 ) 50 Na tau( 50) = ( 0.8333333 0.2886686 0.1476995 ) 51 Na tau( 51) = ( 0.6666667 0.1924865 0.3444077 ) 52 Bi tau( 52) = ( 0.8333333 0.0962433 0.4430372 ) 53 Na tau( 53) = ( 0.8333333 0.2886686 0.4430372 ) 54 Na tau( 54) = ( 0.8333333 0.0962433 0.0490088 ) 55 Na tau( 55) = ( 0.8333333 0.0962433 0.2463289 ) 56 Na tau( 56) = ( 0.6666667 0.1924865 0.5417279 ) 57 Bi tau( 57) = ( 0.5000000 0.4811552 0.1476995 ) 58 Na tau( 58) = ( 0.6666667 0.5773372 0.1476995 ) 59 Na tau( 59) = ( 0.5000000 0.4811552 0.3444077 ) 60 Bi tau( 60) = ( 0.6666667 0.3849119 0.4430372 ) 61 Na tau( 61) = ( 0.6666667 0.5773372 0.4430372 ) 62 Na tau( 62) = ( 0.6666667 0.3849119 0.0490088 ) 63 Na tau( 63) = ( 0.6666667 0.3849119 0.2463289 ) 64 Na tau( 64) = ( 0.5000000 0.4811552 0.5417279 ) 65 Bi tau( 65) = ( 0.3333333 0.7698238 0.1476995 ) 66 Na tau( 66) = ( 0.5000000 0.8660059 0.1476995 ) 67 Na tau( 67) = ( 0.3333333 0.7698238 0.3444077 ) 68 Bi tau( 68) = ( 0.5000000 0.6735805 0.4430372 ) 69 Na tau( 69) = ( 0.5000000 0.8660059 0.4430372 ) 70 Na tau( 70) = ( 0.5000000 0.6735805 0.0490088 ) 71 Na tau( 71) = ( 0.5000000 0.6735805 0.2463289 ) 72 Na tau( 72) = ( 0.3333333 0.7698238 0.5417279 ) number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0073 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5773511 0.0000000), wk = 0.2500000 k( 3) = ( -0.5000000 -0.2886755 0.0000000), wk = 0.5000000 Dense grid: 2160019 G-vectors FFT dimensions: ( 144, 144, 250) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 57.53 Mb ( 4208, 896) NL pseudopotentials 43.92 Mb ( 2104, 1368) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.13 Mb ( 16879) G-vector shells 0.06 Mb ( 8491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 230.12 Mb ( 4208, 3584) Each subspace H/S matrix 1.96 Mb ( 358, 358) Each matrix 37.41 Mb ( 1368, 2, 896) Arrays for rho mixing 5.06 Mb ( 41472, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.049911 starting charge 728.93936, renormalised to 756.00000 negative rho (up, down): 5.176E-02 0.000E+00 Starting wfc are 1188 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 28.1 secs per-process dynamical memory: 201.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 3.979E-02 0.000E+00 total cpu time spent up to now is 89.9 secs total energy = -22357.64026298 Ry Harris-Foulkes estimate = -22366.93080821 Ry estimated scf accuracy < 11.97794065 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 33 eigenvalues not converged ethr = 1.58E-03, avg # of iterations = 42.0 negative rho (up, down): 7.685E-03 0.000E+00 total cpu time spent up to now is 696.7 secs WARNING: integrated charge= 756.00145128, expected= 756.00000000 total energy = -550960.39612171 Ry Harris-Foulkes estimate = -550961.37848399 Ry estimated scf accuracy < 1.15426958 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 8.7 negative rho (up, down): 1.152E-02 0.000E+00 total cpu time spent up to now is 818.2 secs WARNING: integrated charge= 756.00107822, expected= 756.00000000 total energy = -22360.32270884 Ry Harris-Foulkes estimate = -22360.89952883 Ry estimated scf accuracy < 1.47705898 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap Application 3380813 exit codes: 134 Application 3380813 exit signals: Killed Application 3380813 resources: utime ~3638s, stime ~38s, Rss ~1089548, inblocks ~569075, outblocks ~1029020