Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:19:45 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 156 129 34 13290 9989 1376 Max 157 130 35 13297 10022 1383 Sum 5629 4667 1237 478571 360149 49595 bravais-lattice index = 14 lattice parameter (alat) = 15.5267 a.u. unit-cell volume = 4858.5863 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 248.00 number of Kohn-Sham states= 298 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.526716 celldm(2)= 1.000000 celldm(3)= 1.431530 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.421744 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.421744 0.906715 0.000000 ) a(3) = ( 0.000000 0.000000 1.431530 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.465135 -0.000000 ) b(2) = ( 0.000000 1.102883 -0.000000 ) b(3) = ( 0.000000 0.000000 0.698553 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 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 In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7157649 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2328511), wk = 0.0740741 k( 3) = ( 0.0000000 0.3676276 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3676276 0.2328511), wk = 0.1481481 k( 5) = ( 0.3333333 0.1550448 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.1550448 0.2328511), wk = 0.1481481 k( 7) = ( 0.3333333 0.5226724 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.5226724 0.2328511), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2125827 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2125827 0.2328511), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 478571 G-vectors FFT dimensions: ( 90, 90, 128) Smooth grid: 360149 G-vectors FFT dimensions: ( 81, 81, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.44 Mb ( 2516, 298) NL pseudopotentials 9.52 Mb ( 1258, 496) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.10 Mb ( 13294) G-vector shells 0.05 Mb ( 6537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.76 Mb ( 2516, 1192) Each subspace H/S matrix 1.36 Mb ( 298, 298) Each matrix 4.51 Mb ( 496, 2, 298) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 247.87588, renormalised to 248.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 18.7 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 7.1 total cpu time spent up to now is 139.0 secs total energy = -2678.65853035 Ry Harris-Foulkes estimate = -2678.89692150 Ry estimated scf accuracy < 0.40471084 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.3 total cpu time spent up to now is 197.0 secs total energy = -2678.64861308 Ry Harris-Foulkes estimate = -2678.92284733 Ry estimated scf accuracy < 0.62151722 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.6 total cpu time spent up to now is 249.2 secs total energy = -2678.78825597 Ry Harris-Foulkes estimate = -2678.80647858 Ry estimated scf accuracy < 0.04754812 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-05, avg # of iterations = 2.8 total cpu time spent up to now is 298.2 secs total energy = -2678.79579408 Ry Harris-Foulkes estimate = -2678.79689136 Ry estimated scf accuracy < 0.00235086 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-07, avg # of iterations = 5.4 total cpu time spent up to now is 363.4 secs total energy = -2678.79629604 Ry Harris-Foulkes estimate = -2678.79682512 Ry estimated scf accuracy < 0.00124761 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 407.3 secs total energy = -2678.79654758 Ry Harris-Foulkes estimate = -2678.79659246 Ry estimated scf accuracy < 0.00010842 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.3 total cpu time spent up to now is 457.1 secs total energy = -2678.79657236 Ry Harris-Foulkes estimate = -2678.79657501 Ry estimated scf accuracy < 0.00000601 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.2 total cpu time spent up to now is 516.5 secs total energy = -2678.79657455 Ry Harris-Foulkes estimate = -2678.79657464 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 570.2 secs total energy = -2678.79657461 Ry Harris-Foulkes estimate = -2678.79657462 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.1 total cpu time spent up to now is 618.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45019 PWs) bands (ev): -48.5522 -48.5522 -48.5521 -48.5521 -48.5521 -48.5521 -48.5521 -48.5521 -48.5387 -48.5387 -48.5387 -48.5387 -48.5386 -48.5386 -48.5386 -48.5386 -48.3792 -48.3792 -48.3792 -48.3792 -48.2489 -48.2489 -48.2489 -48.2489 -48.2479 -48.2479 -48.2479 -48.2479 -48.2432 -48.2432 -48.2432 -48.2432 -20.6023 -20.6023 -20.6021 -20.6021 -20.6017 -20.6017 -20.6014 -20.6014 -20.5869 -20.5869 -20.5862 -20.5862 -20.5853 -20.5853 -20.5837 -20.5837 -20.4400 -20.4400 -20.4382 -20.4382 -20.4354 -20.4354 -20.4337 -20.4337 -20.4305 -20.4305 -20.4287 -20.4287 -20.4184 -20.4184 -20.4166 -20.4166 -20.4133 -20.4133 -20.4124 -20.4124 -20.4074 -20.4074 -20.4062 -20.4062 -20.4054 -20.4054 -20.4040 -20.4040 -20.3937 -20.3937 -20.3934 -20.3934 -20.3929 -20.3929 -20.3918 -20.3918 -20.3069 -20.3069 -20.3069 -20.3069 -20.3053 -20.3053 -20.3048 -20.3048 -20.2932 -20.2932 -20.2929 -20.2929 -20.2572 -20.2572 -20.2572 -20.2572 -20.2417 -20.2417 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0.1744 0.1744 0.3395 0.3395 1.6625 1.6625 2.2638 2.2638 2.6085 2.6085 2.9881 2.9881 3.0797 3.0797 3.1991 3.1991 3.2708 3.2708 3.3519 3.3519 3.5815 3.5815 3.5995 3.5995 3.6513 3.6513 3.8014 3.8014 3.9973 3.9973 4.6479 4.6479 4.6742 4.6742 5.3174 5.3174 5.8313 5.8313 5.8545 5.8545 5.9355 5.9355 6.2412 6.2412 6.3524 6.3524 6.4618 6.4618 6.5653 6.5653 6.6763 6.6763 6.6850 6.6850 7.1628 7.1628 7.3775 7.3775 7.5283 7.5283 7.5378 7.5378 7.8056 7.8056 7.8163 7.8163 7.8973 7.8973 8.3464 8.3464 8.4410 8.4410 8.4582 8.4582 8.6346 8.6346 8.6869 8.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2329 ( 44982 PWs) bands (ev): -48.5522 -48.5522 -48.5522 -48.5522 -48.5521 -48.5521 -48.5521 -48.5521 -48.5387 -48.5387 -48.5387 -48.5387 -48.5386 -48.5386 -48.5386 -48.5386 -48.3792 -48.3792 -48.3792 -48.3792 -48.2489 -48.2489 -48.2489 -48.2489 -48.2479 -48.2479 -48.2479 -48.2479 -48.2432 -48.2432 -48.2432 -48.2432 -20.6023 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7.3354 7.3371 7.3829 7.3936 7.5517 7.6084 7.6592 7.6843 7.8933 7.9060 8.0741 8.0941 8.1769 8.1997 8.2951 8.3102 8.3974 8.4039 8.4879 8.5013 8.5783 8.5945 8.6323 8.6411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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8.3806 8.5656 8.5682 8.5973 8.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 k = 0.3333-0.2126 0.0000 ( 45000 PWs) bands (ev): -48.5522 -48.5522 -48.5521 -48.5521 -48.5521 -48.5521 -48.5521 -48.5521 -48.5387 -48.5387 -48.5387 -48.5387 -48.5386 -48.5386 -48.5386 -48.5386 -48.3792 -48.3792 -48.3792 -48.3792 -48.2489 -48.2489 -48.2489 -48.2489 -48.2479 -48.2479 -48.2479 -48.2479 -48.2432 -48.2432 -48.2432 -48.2432 -20.6027 -20.6027 -20.6025 -20.6023 -20.6016 -20.6012 -20.6009 -20.6007 -20.5870 -20.5869 -20.5862 -20.5862 -20.5854 -20.5854 -20.5836 -20.5836 -20.4403 -20.4385 -20.4384 -20.4373 -20.4345 -20.4344 -20.4340 -20.4336 -20.4321 -20.4313 -20.4299 -20.4284 -20.4184 -20.4184 -20.4163 -20.4162 -20.4151 -20.4136 -20.4134 -20.4114 -20.4077 -20.4075 -20.4062 -20.4061 -20.4058 -20.4052 -20.4037 -20.4030 -20.3936 -20.3935 -20.3933 -20.3932 -20.3926 -20.3926 -20.3922 -20.3921 -20.3072 -20.3069 -20.3069 -20.3067 -20.3056 -20.3054 -20.3053 -20.3050 -20.2932 -20.2932 -20.2926 -20.2925 -20.2572 -20.2572 -20.2572 -20.2571 -20.2417 -20.2416 -20.2416 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0.1345 0.2353 0.2452 2.2102 2.2159 2.3823 2.3848 2.4648 2.4662 2.8154 2.8242 3.0523 3.0805 3.1578 3.1660 3.3620 3.3746 3.5746 3.5802 3.6329 3.6358 3.7515 3.7633 4.2338 4.2434 4.3552 4.3996 4.9356 4.9637 5.0562 5.0672 5.2065 5.2163 5.2683 5.2719 5.3343 5.3825 5.4592 5.4764 5.5752 5.5848 5.9008 5.9204 5.9375 5.9415 6.1174 6.1309 6.2991 6.3109 6.6729 6.6782 6.6881 6.7090 6.8639 6.8743 7.1507 7.1738 7.3281 7.3568 7.3772 7.3960 7.4968 7.5376 7.7541 7.7766 7.9487 7.9746 7.9891 7.9934 8.1429 8.1493 8.2195 8.2606 8.4160 8.4504 8.5629 8.5654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.7784 0.1192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2126 0.2329 ( 45034 PWs) bands (ev): -48.5522 -48.5522 -48.5522 -48.5522 -48.5521 -48.5521 -48.5521 -48.5521 -48.5387 -48.5387 -48.5387 -48.5387 -48.5386 -48.5386 -48.5386 -48.5386 -48.3792 -48.3792 -48.3792 -48.3792 -48.2489 -48.2489 -48.2489 -48.2489 -48.2479 -48.2479 -48.2479 -48.2479 -48.2432 -48.2432 -48.2432 -48.2432 -20.6027 -20.6027 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-10.3817 -10.3816 -10.3815 -10.3529 -10.3529 -10.3527 -10.3526 -10.3492 -10.3490 -10.3490 -10.3489 -10.3410 -10.3409 -10.3408 -10.3407 -9.5902 -9.5902 -9.5901 -9.5901 -9.5838 -9.5836 -9.5834 -9.5833 -9.5787 -9.5785 -9.5785 -9.5783 -9.5601 -9.5601 -9.5598 -9.5598 -9.5485 -9.5483 -9.5482 -9.5480 -9.5126 -9.5125 -9.5123 -9.5122 -9.5067 -9.5067 -9.5065 -9.5063 -9.4624 -9.4623 -9.4622 -9.4620 -9.4560 -9.4559 -9.4558 -9.4557 -9.4288 -9.4287 -9.4286 -9.4285 -9.3820 -9.3819 -9.3816 -9.3815 -9.3700 -9.3700 -9.3698 -9.3697 -2.7659 -2.7658 -2.7105 -2.7104 -0.3550 -0.3514 -0.2906 -0.2896 -0.1035 -0.0974 -0.0829 -0.0672 0.1142 0.1302 0.2135 0.2162 2.2270 2.2302 2.4965 2.5031 2.5570 2.5610 2.8741 2.8846 3.0367 3.0507 3.1972 3.2147 3.2538 3.2778 3.4477 3.4629 3.5149 3.5169 3.7025 3.7210 4.0023 4.0456 4.1237 4.1867 4.8109 4.8368 4.9360 4.9620 5.2002 5.2121 5.3991 5.4329 5.5045 5.5173 5.7117 5.7297 5.8899 5.9065 5.9375 5.9438 6.0300 6.0348 6.2868 6.3244 6.5003 6.5309 6.6026 6.6144 6.7476 6.7927 7.0082 7.0477 7.1925 7.1987 7.3840 7.3968 7.5308 7.5371 7.5823 7.5897 7.6792 7.6828 7.8293 7.8552 7.8632 7.9093 7.9465 7.9715 8.0853 8.0999 8.1125 8.1303 8.3307 8.3464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3723 ev ! total energy = -2678.79657462 Ry Harris-Foulkes estimate = -2678.79657462 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1870.42388209 Ry hartree contribution = 1029.55985728 Ry xc contribution = -605.71153826 Ry ewald contribution = -1232.22091479 Ry smearing contrib. (-TS) = -0.00009676 Ry convergence has been achieved in 10 iterations Writing output data file Na2In.save init_run : 22.42s CPU 15.70s WALL ( 1 calls) electrons : 815.18s CPU 600.02s WALL ( 1 calls) Called by init_run: wfcinit : 19.70s CPU 13.90s WALL ( 1 calls) potinit : 0.39s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 637.16s CPU 506.73s WALL ( 11 calls) sum_band : 167.66s CPU 87.13s WALL ( 11 calls) v_of_rho : 0.62s CPU 0.32s WALL ( 11 calls) v_h : 0.05s CPU 0.02s WALL ( 11 calls) v_xc : 0.57s CPU 0.29s WALL ( 11 calls) newd : 9.28s CPU 5.63s WALL ( 11 calls) mix_rho : 0.64s CPU 0.33s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.10s CPU 1.63s WALL ( 230 calls) cegterg : 605.04s CPU 489.76s WALL ( 110 calls) Called by sum_band: sum_band:bec : 5.34s CPU 2.72s WALL ( 110 calls) addusdens : 6.80s CPU 4.71s WALL ( 11 calls) Called by *egterg: h_psi : 365.69s CPU 250.24s WALL ( 546 calls) s_psi : 35.18s CPU 35.09s WALL ( 546 calls) g_psi : 1.23s CPU 1.21s WALL ( 426 calls) cdiaghg : 89.80s CPU 91.11s WALL ( 526 calls) cegterg:over : 42.88s CPU 42.79s WALL ( 426 calls) cegterg:upda : 33.00s CPU 35.04s WALL ( 426 calls) cegterg:last : 18.50s CPU 18.53s WALL ( 110 calls) cdiaghg:chol : 6.16s CPU 6.34s WALL ( 526 calls) cdiaghg:inve : 4.74s CPU 4.79s WALL ( 526 calls) cdiaghg:para : 9.21s CPU 9.29s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 295.15s CPU 180.58s WALL ( 546 calls) h_psi:vnl : 66.62s CPU 66.68s WALL ( 546 calls) add_vuspsi : 33.02s CPU 33.11s WALL ( 546 calls) General routines calbec : 73.26s CPU 53.75s WALL ( 656 calls) fft : 2.16s CPU 1.14s WALL ( 335 calls) ffts : 0.52s CPU 0.28s WALL ( 88 calls) fftw : 376.05s CPU 215.69s WALL ( 393088 calls) interpolate : 1.09s CPU 0.58s WALL ( 88 calls) Parallel routines fft_scatter : 89.07s CPU 66.56s WALL ( 393511 calls) PWSCF : 14m15.93s CPU 11m19.99s WALL This run was terminated on: 1:31: 5 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=