Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:29:21 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 153 127 33 11269 8471 1151 Max 154 128 34 11276 8496 1158 Sum 5539 4577 1207 405783 305377 41569 bravais-lattice index = 14 lattice parameter (alat) = 11.6311 a.u. unit-cell volume = 4120.3463 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 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)= 11.631074 celldm(2)= 1.586687 celldm(3)= 1.650376 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 1.586687 0.000000 ) a(3) = ( 0.000000 0.000000 1.650376 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.630244 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605922 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8251881 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7933435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8251881 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7933435 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2019742), wk = 0.0740741 k( 3) = ( 0.0000000 0.2100813 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2100813 0.2019742), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2019742), wk = 0.1481481 k( 7) = ( 0.3333333 0.2100813 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2100813 0.2019742), wk = 0.2962963 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 = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 405783 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 305377 G-vectors FFT dimensions: ( 64, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.79 Mb ( 2126, 240) NL pseudopotentials 11.94 Mb ( 1063, 736) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.09 Mb ( 11274) G-vector shells 0.04 Mb ( 5603) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 31.14 Mb ( 2126, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 5.39 Mb ( 736, 2, 240) Arrays for rho mixing 3.80 Mb ( 31104, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.96388, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 13.7 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 = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 78.1 secs total energy = -1629.22548011 Ry Harris-Foulkes estimate = -1629.67750090 Ry estimated scf accuracy < 0.70984567 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.5 total cpu time spent up to now is 115.1 secs total energy = -1629.37436350 Ry Harris-Foulkes estimate = -1629.55803750 Ry estimated scf accuracy < 0.32196311 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.5 total cpu time spent up to now is 150.6 secs total energy = -1629.45658121 Ry Harris-Foulkes estimate = -1629.46701081 Ry estimated scf accuracy < 0.02171675 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 5.5 total cpu time spent up to now is 194.0 secs total energy = -1629.46190279 Ry Harris-Foulkes estimate = -1629.46230021 Ry estimated scf accuracy < 0.00160238 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 3.1 total cpu time spent up to now is 227.6 secs total energy = -1629.46222244 Ry Harris-Foulkes estimate = -1629.46229035 Ry estimated scf accuracy < 0.00014534 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 258.7 secs total energy = -1629.46226402 Ry Harris-Foulkes estimate = -1629.46226270 Ry estimated scf accuracy < 0.00000389 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 297.2 secs total energy = -1629.46226589 Ry Harris-Foulkes estimate = -1629.46226577 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 329.2 secs total energy = -1629.46226601 Ry Harris-Foulkes estimate = -1629.46226598 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 361.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38125 PWs) bands (ev): -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -20.4351 -20.4351 -20.4349 -20.4349 -20.4348 -20.4348 -20.4344 -20.4344 -20.2594 -20.2594 -20.2593 -20.2593 -20.2589 -20.2589 -20.2587 -20.2587 -20.2534 -20.2534 -20.2532 -20.2532 -20.2532 -20.2532 -20.2528 -20.2528 -12.9304 -12.9304 -12.9150 -12.9150 -12.9094 -12.9094 -12.8975 -12.8975 -12.8949 -12.8949 -12.8819 -12.8819 -12.8759 -12.8759 -12.8654 -12.8654 -12.8612 -12.8612 -12.7390 -12.7390 -12.7302 -12.7302 -12.7245 -12.7245 -12.7168 -12.7168 -12.6585 -12.6585 -12.6257 -12.6257 -12.5274 -12.5274 -12.0512 -12.0512 -12.0488 -12.0488 -12.0452 -12.0452 -12.0405 -12.0405 -12.0277 -12.0277 -12.0242 -12.0242 -12.0234 -12.0234 -12.0219 -12.0219 -11.3804 -11.3804 -11.3527 -11.3527 -11.3262 -11.3262 -11.3012 -11.3012 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8.5554 8.8814 8.8814 9.0257 9.0257 9.0356 9.0356 9.0779 9.0779 9.2007 9.2007 9.3064 9.3064 9.3704 9.3704 9.4886 9.4886 9.5745 9.5745 9.6094 9.6094 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 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 0.2020 ( 38192 PWs) bands (ev): -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -20.4351 -20.4351 -20.4350 -20.4349 -20.4348 -20.4348 -20.4347 -20.4345 -20.2593 -20.2593 -20.2592 -20.2592 -20.2591 -20.2590 -20.2590 -20.2589 -20.2535 -20.2534 -20.2534 -20.2533 -20.2531 -20.2530 -20.2529 -20.2528 -12.9295 -12.9279 -12.9231 -12.9163 -12.9107 -12.9077 -12.9068 -12.9019 -12.8965 -12.8890 -12.8864 -12.8811 -12.8754 -12.8731 -12.8721 -12.8701 -12.8236 -12.8199 -12.7722 -12.7608 -12.7329 -12.7240 -12.7239 -12.7130 -12.7106 -12.7056 -12.6843 -12.6810 -12.5997 -12.5991 -12.5518 -12.5514 -12.0510 -12.0505 -12.0494 -12.0457 -12.0451 -12.0430 -12.0421 -12.0390 -12.0300 -12.0279 -12.0257 -12.0249 -12.0228 -12.0222 -12.0222 -12.0215 -11.3702 -11.3660 -11.3449 -11.3446 -11.3272 -11.3211 -11.3021 -11.2930 -11.2872 -11.2792 -11.2745 -11.2647 -11.2469 -11.2423 -11.2403 -11.2221 -11.1813 -11.1744 -11.1625 -11.1542 -11.1501 -11.1421 -11.1390 -11.1355 -3.9566 -3.9563 -3.9056 -3.9051 -3.8964 -3.8963 -3.7784 -3.7783 -1.9521 -1.9494 -1.9094 -1.9071 -1.7740 -1.7693 -1.7667 -1.7617 -1.6260 -1.6256 -1.5083 -1.5057 -1.4502 -1.4492 -1.4170 -1.4103 -1.4092 -1.4068 -1.2990 -1.2957 -1.1285 -1.1263 -1.0004 -0.9981 -0.5918 -0.5869 -0.5826 -0.5745 -0.3944 -0.3815 -0.3578 -0.3524 -0.2795 -0.2710 -0.1904 -0.1728 -0.1424 -0.1255 -0.1162 -0.1147 -0.0387 -0.0203 0.0183 0.0227 0.0365 0.0373 0.1419 0.1449 0.1675 0.1757 0.2081 0.2126 0.2556 0.2688 0.2808 0.3053 0.3059 0.3239 0.3485 0.3542 0.3801 0.4013 0.4969 0.5080 0.5327 0.5384 0.5562 0.5590 0.6068 0.6113 0.6203 0.6266 0.7016 0.7025 0.7102 0.7180 0.7683 0.7721 0.8071 0.8196 0.8281 0.8323 0.9129 0.9344 0.9361 0.9432 1.0048 1.0079 5.7305 5.7311 6.2133 6.2134 6.2358 6.2365 6.3497 6.3512 7.8630 7.8643 7.9192 7.9202 8.4005 8.4032 8.4240 8.4307 8.5101 8.5163 8.6482 8.6688 8.6706 8.6725 8.8753 8.8955 9.0458 9.0536 9.0814 9.1011 9.1252 9.1313 9.1840 9.1931 9.3429 9.3578 9.3801 9.3819 9.6701 9.6718 9.6910 9.6993 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 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 0.2101-0.0000 ( 38172 PWs) bands (ev): -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -20.4351 -20.4351 -20.4350 -20.4350 -20.4348 -20.4347 -20.4346 -20.4345 -20.2595 -20.2594 -20.2593 -20.2593 -20.2589 -20.2589 -20.2588 -20.2587 -20.2534 -20.2533 -20.2533 -20.2533 -20.2533 -20.2530 -20.2530 -20.2528 -12.9376 -12.9309 -12.9216 -12.9176 -12.9141 -12.9099 -12.9080 -12.9046 -12.8982 -12.8910 -12.8807 -12.8762 -12.8736 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7.9320 8.0985 8.1003 8.1779 8.1800 8.3436 8.3510 8.5399 8.5490 8.5940 8.6049 8.6425 8.6636 8.6731 8.6803 8.7304 8.7476 8.8732 8.8966 9.2014 9.2129 9.2946 9.3098 9.4774 9.4969 9.5206 9.5372 9.6917 9.6996 9.7547 9.7660 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333 0.2101-0.0000 ( 38157 PWs) bands (ev): -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -20.4351 -20.4351 -20.4351 -20.4350 -20.4348 -20.4347 -20.4347 -20.4346 -20.2595 -20.2595 -20.2594 -20.2594 -20.2589 -20.2589 -20.2589 -20.2588 -20.2534 -20.2534 -20.2533 -20.2533 -20.2532 -20.2531 -20.2531 -20.2529 -12.9282 -12.9213 -12.9202 -12.9149 -12.9125 -12.9083 -12.9046 -12.9026 -12.8959 -12.8905 -12.8894 -12.8855 -12.8788 -12.8760 -12.8747 -12.8720 -12.7651 -12.7598 -12.7514 -12.7412 -12.7362 -12.7330 -12.7288 -12.7218 -12.6789 -12.6753 -12.6298 -12.6249 -12.5985 -12.5924 -12.5462 -12.5410 -12.0507 -12.0498 -12.0489 -12.0476 -12.0449 -12.0441 -12.0430 -12.0403 -12.0312 -12.0299 -12.0289 -12.0283 -12.0274 -12.0261 -12.0247 -12.0239 -11.3857 -11.3783 -11.3587 -11.3574 -11.3570 -11.3503 -11.3421 -11.3375 -11.3134 -11.2944 -11.2907 -11.2782 -11.2607 -11.2476 -11.2452 -11.2392 -11.2046 -11.1919 -11.1885 -11.1817 -11.1682 -11.1593 -11.1535 -11.1484 -4.0082 -4.0082 -3.9865 -3.9863 -3.9047 -3.9045 -3.8400 -3.8399 -1.7373 -1.7331 -1.6841 -1.6789 -1.5898 -1.5871 -1.5609 -1.5589 -1.4986 -1.4944 -1.4285 -1.4238 -1.4050 -1.4046 -1.3202 -1.3156 -1.2590 -1.2507 -1.2209 -1.2115 -1.1824 -1.1719 -1.1335 -1.1280 -0.6566 -0.6466 -0.6153 -0.5958 -0.4231 -0.4130 -0.3985 -0.3847 -0.3598 -0.3316 -0.2775 -0.2687 -0.2214 -0.2095 -0.1739 -0.1728 -0.1333 -0.1114 -0.0524 -0.0383 -0.0077 -0.0014 0.0443 0.0616 0.0653 0.0698 0.1886 0.1917 0.2217 0.2299 0.3000 0.3079 0.3555 0.3628 0.3889 0.4055 0.4760 0.4823 0.4919 0.4981 0.5152 0.5231 0.5492 0.5633 0.5891 0.6070 0.6211 0.6277 0.6741 0.6794 0.7263 0.7336 0.7674 0.7776 0.8233 0.8299 0.8789 0.8864 0.8919 0.9106 0.9303 0.9418 0.9555 0.9601 6.1271 6.1291 6.1432 6.1450 6.3749 6.3763 6.4218 6.4229 7.8345 7.8373 8.0378 8.0427 8.1924 8.1950 8.2600 8.2796 8.3776 8.3865 8.4470 8.4701 8.5713 8.5875 8.6166 8.6212 8.7705 8.7877 8.9023 8.9097 8.9691 8.9951 9.0546 9.0837 9.1503 9.1724 9.3555 9.3563 9.5006 9.5130 9.6160 9.6215 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 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 0.2101 0.2020 ( 38186 PWs) bands (ev): -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -48.3979 -20.4351 -20.4351 -20.4350 -20.4349 -20.4349 -20.4348 -20.4348 -20.4347 -20.2594 -20.2594 -20.2593 -20.2593 -20.2591 -20.2591 -20.2590 -20.2590 -20.2534 -20.2534 -20.2533 -20.2533 -20.2532 -20.2531 -20.2531 -20.2530 -12.9266 -12.9230 -12.9193 -12.9168 -12.9128 -12.9105 -12.9066 -12.9050 -12.8933 -12.8896 -12.8868 -12.8839 -12.8787 -12.8773 -12.8747 -12.8713 -12.7597 -12.7544 -12.7488 -12.7440 -12.7337 -12.7313 -12.7290 -12.7243 -12.6687 -12.6637 -12.6413 -12.6389 -12.5878 -12.5843 -12.5620 -12.5565 -12.0509 -12.0505 -12.0477 -12.0467 -12.0458 -12.0443 -12.0418 -12.0403 -12.0312 -12.0300 -12.0292 -12.0287 -12.0270 -12.0266 -12.0245 -12.0240 -11.3841 -11.3797 -11.3724 -11.3681 -11.3548 -11.3503 -11.3462 -11.3422 -11.2983 -11.2861 -11.2811 -11.2697 -11.2650 -11.2515 -11.2467 -11.2402 -11.1952 -11.1897 -11.1827 -11.1762 -11.1692 -11.1625 -11.1591 -11.1557 -3.9802 -3.9800 -3.9684 -3.9681 -3.9212 -3.9210 -3.8805 -3.8803 -1.7216 -1.7185 -1.6809 -1.6786 -1.6055 -1.6020 -1.5815 -1.5795 -1.5417 -1.5381 -1.5128 -1.5110 -1.3958 -1.3927 -1.3503 -1.3475 -1.2169 -1.2136 -1.1750 -1.1695 -1.1258 -1.1225 -1.0781 -1.0758 -0.6536 -0.6486 -0.6139 -0.6044 -0.4328 -0.4223 -0.3978 -0.3939 -0.3159 -0.2984 -0.2926 -0.2784 -0.2085 -0.2033 -0.1699 -0.1494 -0.0840 -0.0778 -0.0258 -0.0149 0.0057 0.0131 0.0539 0.0653 0.1165 0.1307 0.1809 0.1960 0.2176 0.2256 0.2937 0.3059 0.3232 0.3345 0.3845 0.3931 0.4297 0.4360 0.4721 0.4812 0.5200 0.5277 0.5425 0.5492 0.5929 0.6048 0.6286 0.6394 0.6917 0.6990 0.7196 0.7256 0.7694 0.7869 0.8061 0.8139 0.8426 0.8572 0.8771 0.8874 0.9132 0.9203 0.9284 0.9364 6.1861 6.1872 6.2057 6.2066 6.3189 6.3192 6.3506 6.3521 7.9899 7.9991 8.1019 8.1086 8.2062 8.2133 8.2904 8.3089 8.3527 8.3680 8.4691 8.4782 8.5192 8.5331 8.6341 8.6586 8.6842 8.7092 8.7463 8.7597 8.8751 8.8820 8.9734 8.9830 9.1692 9.1795 9.2673 9.2795 9.4306 9.4433 9.5228 9.5290 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 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 2.5159 ev ! total energy = -1629.46226602 Ry Harris-Foulkes estimate = -1629.46226602 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1052.76829475 Ry hartree contribution = 626.46969602 Ry xc contribution = -407.32641470 Ry ewald contribution = -795.83725260 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaGaCl4.save init_run : 14.53s CPU 10.97s WALL ( 1 calls) electrons : 451.16s CPU 347.39s WALL ( 1 calls) Called by init_run: wfcinit : 11.35s CPU 8.79s WALL ( 1 calls) potinit : 0.34s CPU 0.32s WALL ( 1 calls) Called by electrons: c_bands : 335.58s CPU 284.65s WALL ( 10 calls) sum_band : 102.57s CPU 54.57s WALL ( 10 calls) v_of_rho : 0.55s CPU 0.28s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.52s CPU 0.26s WALL ( 10 calls) newd : 12.66s CPU 7.96s WALL ( 10 calls) mix_rho : 0.47s CPU 0.24s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.87s CPU 1.50s WALL ( 168 calls) cegterg : 300.06s CPU 266.23s WALL ( 80 calls) Called by sum_band: sum_band:bec : 7.40s CPU 3.77s WALL ( 80 calls) addusdens : 8.47s CPU 5.91s WALL ( 10 calls) Called by *egterg: h_psi : 184.22s CPU 150.32s WALL ( 327 calls) s_psi : 32.11s CPU 32.07s WALL ( 327 calls) g_psi : 0.66s CPU 0.69s WALL ( 239 calls) cdiaghg : 33.47s CPU 34.02s WALL ( 311 calls) cegterg:over : 19.70s CPU 19.69s WALL ( 239 calls) cegterg:upda : 16.35s CPU 16.75s WALL ( 239 calls) cegterg:last : 7.14s CPU 7.15s WALL ( 80 calls) cdiaghg:chol : 2.21s CPU 2.31s WALL ( 311 calls) cdiaghg:inve : 1.65s CPU 1.70s WALL ( 311 calls) cdiaghg:para : 3.35s CPU 3.36s WALL ( 622 calls) Called by h_psi: h_psi:vloc : 127.20s CPU 93.43s WALL ( 327 calls) h_psi:vnl : 55.40s CPU 55.49s WALL ( 327 calls) add_vuspsi : 27.99s CPU 28.06s WALL ( 327 calls) General routines calbec : 56.92s CPU 42.45s WALL ( 407 calls) fft : 1.74s CPU 0.91s WALL ( 304 calls) ffts : 0.19s CPU 0.10s WALL ( 80 calls) fftw : 167.34s CPU 110.99s WALL ( 244784 calls) interpolate : 0.62s CPU 0.33s WALL ( 80 calls) Parallel routines fft_scatter : 45.20s CPU 37.27s WALL ( 245168 calls) PWSCF : 7m57.52s CPU 6m22.90s WALL This run was terminated on: 0:35:44 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=