Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:44:57 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 54 14 3780 3102 438 Max 63 55 15 3785 3127 447 Sum 4485 3933 1065 272259 224405 31905 bravais-lattice index = 14 lattice parameter (alat) = 20.8626 a.u. unit-cell volume = 6565.0686 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 20.862581 celldm(2)= 1.000000 celldm(3)= 1.016666 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.703048 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.703048 0.711143 0.000000 ) a(3) = ( 0.000000 0.000000 1.016666 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.988617 -0.000000 ) b(2) = ( 0.000000 1.406188 -0.000000 ) b(3) = ( 0.000000 0.000000 0.983607 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 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 ) ( -0.5083332 ) 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 0.3278689), wk = 0.0740741 k( 3) = ( 0.0000000 0.4687292 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4687292 0.3278689), wk = 0.1481481 k( 5) = ( 0.3333333 0.3295391 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3295391 0.3278689), wk = 0.1481481 k( 7) = ( 0.3333333 0.7982683 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.7982683 0.3278689), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1391902 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1391902 0.3278689), 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: 272259 G-vectors FFT dimensions: ( 90, 90, 96) Smooth grid: 224405 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 794, 80) NL pseudopotentials 1.74 Mb ( 397, 288) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3785) G-vector shells 0.01 Mb ( 1924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.88 Mb ( 794, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.70 Mb ( 288, 2, 80) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 65.99844, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 11.8 secs total energy = -240.57984580 Ry Harris-Foulkes estimate = -246.41637361 Ry estimated scf accuracy < 7.15364321 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 23.1 secs total energy = -244.58054691 Ry Harris-Foulkes estimate = -262.63688870 Ry estimated scf accuracy < 61.43874517 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 31.9 secs total energy = -245.45168034 Ry Harris-Foulkes estimate = -246.49489325 Ry estimated scf accuracy < 24.29311160 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 38.4 secs total energy = -244.68035644 Ry Harris-Foulkes estimate = -245.69704781 Ry estimated scf accuracy < 16.23640709 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 44.8 secs total energy = -244.93920481 Ry Harris-Foulkes estimate = -244.93654217 Ry estimated scf accuracy < 5.70374741 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 51.3 secs total energy = -244.96521624 Ry Harris-Foulkes estimate = -244.98106652 Ry estimated scf accuracy < 5.37818949 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 57.7 secs total energy = -245.04653536 Ry Harris-Foulkes estimate = -245.00577743 Ry estimated scf accuracy < 4.97066088 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-03, avg # of iterations = 1.0 total cpu time spent up to now is 64.1 secs total energy = -244.99141413 Ry Harris-Foulkes estimate = -245.08519720 Ry estimated scf accuracy < 4.93245265 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 70.6 secs total energy = -245.04042027 Ry Harris-Foulkes estimate = -245.05062496 Ry estimated scf accuracy < 3.92913614 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-03, avg # of iterations = 1.0 total cpu time spent up to now is 77.0 secs total energy = -244.75201546 Ry Harris-Foulkes estimate = -245.09045617 Ry estimated scf accuracy < 3.59112540 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 5.2 total cpu time spent up to now is 86.6 secs total energy = -245.75096140 Ry Harris-Foulkes estimate = -245.91401797 Ry estimated scf accuracy < 4.32418587 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 93.1 secs total energy = -245.74381102 Ry Harris-Foulkes estimate = -245.76573934 Ry estimated scf accuracy < 3.34658655 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 99.4 secs total energy = -245.62888786 Ry Harris-Foulkes estimate = -245.74714909 Ry estimated scf accuracy < 3.15844264 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.8 secs total energy = -245.61100752 Ry Harris-Foulkes estimate = -245.64752360 Ry estimated scf accuracy < 2.25939777 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.3 secs total energy = -245.56606885 Ry Harris-Foulkes estimate = -245.61591820 Ry estimated scf accuracy < 1.94459265 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 1.0 total cpu time spent up to now is 118.8 secs total energy = -245.55689860 Ry Harris-Foulkes estimate = -245.57309243 Ry estimated scf accuracy < 1.39685099 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 125.3 secs total energy = -245.53609355 Ry Harris-Foulkes estimate = -245.56166096 Ry estimated scf accuracy < 1.16679774 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 131.8 secs total energy = -245.47865634 Ry Harris-Foulkes estimate = -245.54288043 Ry estimated scf accuracy < 0.82358195 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.0 total cpu time spent up to now is 138.2 secs total energy = -245.49717993 Ry Harris-Foulkes estimate = -245.50830664 Ry estimated scf accuracy < 0.07269139 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.0 total cpu time spent up to now is 150.5 secs total energy = -245.58789694 Ry Harris-Foulkes estimate = -245.64711176 Ry estimated scf accuracy < 3.64224213 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 157.0 secs total energy = -245.49956595 Ry Harris-Foulkes estimate = -245.59603772 Ry estimated scf accuracy < 2.13635278 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.7 total cpu time spent up to now is 167.9 secs total energy = -245.54142121 Ry Harris-Foulkes estimate = -245.57495360 Ry estimated scf accuracy < 0.69582827 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.1 total cpu time spent up to now is 175.2 secs total energy = -245.55647042 Ry Harris-Foulkes estimate = -245.56012324 Ry estimated scf accuracy < 0.28970102 Ry iteration # 24 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.4 total cpu time spent up to now is 182.1 secs total energy = -245.55900084 Ry Harris-Foulkes estimate = -245.56107848 Ry estimated scf accuracy < 0.24368507 Ry iteration # 25 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 188.5 secs total energy = -245.56353319 Ry Harris-Foulkes estimate = -245.56048759 Ry estimated scf accuracy < 0.19463618 Ry iteration # 26 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 195.1 secs total energy = -245.56688513 Ry Harris-Foulkes estimate = -245.56597546 Ry estimated scf accuracy < 0.33574162 Ry iteration # 27 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 201.4 secs total energy = -245.55953923 Ry Harris-Foulkes estimate = -245.56829468 Ry estimated scf accuracy < 0.38599383 Ry iteration # 28 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 207.8 secs total energy = -245.55632860 Ry Harris-Foulkes estimate = -245.56195597 Ry estimated scf accuracy < 0.21236439 Ry iteration # 29 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.6 total cpu time spent up to now is 215.5 secs total energy = -245.56155978 Ry Harris-Foulkes estimate = -245.56485584 Ry estimated scf accuracy < 0.21730272 Ry iteration # 30 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 221.9 secs total energy = -245.54901361 Ry Harris-Foulkes estimate = -245.56308799 Ry estimated scf accuracy < 0.18968642 Ry iteration # 31 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 228.4 secs total energy = -245.55166644 Ry Harris-Foulkes estimate = -245.55529816 Ry estimated scf accuracy < 0.05562969 Ry iteration # 32 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 1.3 total cpu time spent up to now is 235.5 secs total energy = -245.55242700 Ry Harris-Foulkes estimate = -245.55461542 Ry estimated scf accuracy < 0.02317957 Ry iteration # 33 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 4.7 total cpu time spent up to now is 244.3 secs total energy = -245.55343681 Ry Harris-Foulkes estimate = -245.55692477 Ry estimated scf accuracy < 0.05727622 Ry iteration # 34 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-05, avg # of iterations = 1.3 total cpu time spent up to now is 250.8 secs total energy = -245.55526902 Ry Harris-Foulkes estimate = -245.55552147 Ry estimated scf accuracy < 0.00185721 Ry iteration # 35 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 6.6 total cpu time spent up to now is 263.4 secs total energy = -245.55618663 Ry Harris-Foulkes estimate = -245.55652869 Ry estimated scf accuracy < 0.00877421 Ry iteration # 36 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 270.0 secs total energy = -245.55602228 Ry Harris-Foulkes estimate = -245.55625936 Ry estimated scf accuracy < 0.00390418 Ry iteration # 37 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 276.5 secs total energy = -245.55606122 Ry Harris-Foulkes estimate = -245.55610978 Ry estimated scf accuracy < 0.00086926 Ry iteration # 38 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 2.8 total cpu time spent up to now is 283.3 secs total energy = -245.55600850 Ry Harris-Foulkes estimate = -245.55621531 Ry estimated scf accuracy < 0.00288206 Ry iteration # 39 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.1 total cpu time spent up to now is 290.7 secs total energy = -245.55614725 Ry Harris-Foulkes estimate = -245.55619980 Ry estimated scf accuracy < 0.00084469 Ry iteration # 40 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 297.3 secs total energy = -245.55617338 Ry Harris-Foulkes estimate = -245.55618065 Ry estimated scf accuracy < 0.00012797 Ry iteration # 41 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 6.7 total cpu time spent up to now is 306.9 secs total energy = -245.55620408 Ry Harris-Foulkes estimate = -245.55620988 Ry estimated scf accuracy < 0.00029309 Ry iteration # 42 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 313.4 secs total energy = -245.55620343 Ry Harris-Foulkes estimate = -245.55620619 Ry estimated scf accuracy < 0.00021897 Ry iteration # 43 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 319.8 secs total energy = -245.55619932 Ry Harris-Foulkes estimate = -245.55620470 Ry estimated scf accuracy < 0.00020449 Ry iteration # 44 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 1.0 total cpu time spent up to now is 326.4 secs total energy = -245.55619650 Ry Harris-Foulkes estimate = -245.55620054 Ry estimated scf accuracy < 0.00010610 Ry iteration # 45 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 332.9 secs total energy = -245.55619379 Ry Harris-Foulkes estimate = -245.55619764 Ry estimated scf accuracy < 0.00004322 Ry iteration # 46 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 339.7 secs total energy = -245.55619644 Ry Harris-Foulkes estimate = -245.55619653 Ry estimated scf accuracy < 0.00000061 Ry iteration # 47 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 5.9 total cpu time spent up to now is 352.1 secs total energy = -245.55620391 Ry Harris-Foulkes estimate = -245.55620332 Ry estimated scf accuracy < 0.00008347 Ry iteration # 48 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 358.6 secs total energy = -245.55620257 Ry Harris-Foulkes estimate = -245.55620394 Ry estimated scf accuracy < 0.00009476 Ry iteration # 49 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 365.0 secs total energy = -245.55620111 Ry Harris-Foulkes estimate = -245.55620269 Ry estimated scf accuracy < 0.00007408 Ry iteration # 50 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 4.6 total cpu time spent up to now is 375.2 secs total energy = -245.55620172 Ry Harris-Foulkes estimate = -245.55620147 Ry estimated scf accuracy < 0.00003170 Ry iteration # 51 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 381.6 secs total energy = -245.55620096 Ry Harris-Foulkes estimate = -245.55620176 Ry estimated scf accuracy < 0.00003639 Ry iteration # 52 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 388.2 secs total energy = -245.55620017 Ry Harris-Foulkes estimate = -245.55620103 Ry estimated scf accuracy < 0.00002437 Ry iteration # 53 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 4.0 total cpu time spent up to now is 397.7 secs total energy = -245.55620035 Ry Harris-Foulkes estimate = -245.55620048 Ry estimated scf accuracy < 0.00000388 Ry iteration # 54 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 404.3 secs total energy = -245.55620030 Ry Harris-Foulkes estimate = -245.55620036 Ry estimated scf accuracy < 0.00000192 Ry iteration # 55 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 410.9 secs total energy = -245.55620025 Ry Harris-Foulkes estimate = -245.55620031 Ry estimated scf accuracy < 0.00000090 Ry iteration # 56 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 417.5 secs total energy = -245.55620027 Ry Harris-Foulkes estimate = -245.55620028 Ry estimated scf accuracy < 0.00000009 Ry iteration # 57 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 4.5 total cpu time spent up to now is 428.4 secs total energy = -245.55620037 Ry Harris-Foulkes estimate = -245.55620039 Ry estimated scf accuracy < 0.00000125 Ry iteration # 58 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 435.0 secs total energy = -245.55620038 Ry Harris-Foulkes estimate = -245.55620037 Ry estimated scf accuracy < 0.00000100 Ry iteration # 59 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 441.6 secs total energy = -245.55620036 Ry Harris-Foulkes estimate = -245.55620038 Ry estimated scf accuracy < 0.00000112 Ry iteration # 60 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 448.2 secs total energy = -245.55620036 Ry Harris-Foulkes estimate = -245.55620036 Ry estimated scf accuracy < 0.00000076 Ry iteration # 61 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 454.8 secs total energy = -245.55620035 Ry Harris-Foulkes estimate = -245.55620036 Ry estimated scf accuracy < 0.00000079 Ry iteration # 62 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 461.4 secs total energy = -245.55620035 Ry Harris-Foulkes estimate = -245.55620035 Ry estimated scf accuracy < 0.00000054 Ry iteration # 63 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 468.0 secs total energy = -245.55620035 Ry Harris-Foulkes estimate = -245.55620035 Ry estimated scf accuracy < 0.00000052 Ry iteration # 64 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 474.5 secs total energy = -245.55620035 Ry Harris-Foulkes estimate = -245.55620035 Ry estimated scf accuracy < 0.00000047 Ry iteration # 65 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 481.2 secs total energy = -245.55620032 Ry Harris-Foulkes estimate = -245.55620035 Ry estimated scf accuracy < 0.00000046 Ry iteration # 66 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 4.9 total cpu time spent up to now is 490.3 secs total energy = -245.55620034 Ry Harris-Foulkes estimate = -245.55620035 Ry estimated scf accuracy < 0.00000008 Ry iteration # 67 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 496.8 secs total energy = -245.55620034 Ry Harris-Foulkes estimate = -245.55620034 Ry estimated scf accuracy < 0.00000003 Ry iteration # 68 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-11, avg # of iterations = 1.0 total cpu time spent up to now is 503.4 secs total energy = -245.55620034 Ry Harris-Foulkes estimate = -245.55620034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 69 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 509.9 secs total energy = -245.55620034 Ry Harris-Foulkes estimate = -245.55620034 Ry estimated scf accuracy < 0.00000002 Ry iteration # 70 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-11, avg # of iterations = 1.0 total cpu time spent up to now is 516.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28013 PWs) bands (ev): -13.4123 -13.4123 -13.3944 -13.3944 -13.3693 -13.3693 -13.3689 -13.3689 -13.3563 -13.3563 -13.3533 -13.3533 -12.6453 -12.6453 -12.6405 -12.6405 -12.5542 -12.5542 -12.5443 -12.5443 -12.5417 -12.5417 -12.5404 -12.5404 -3.8083 -3.8083 -3.7766 -3.7766 -3.7635 -3.7635 -3.7320 -3.7320 -3.7069 -3.7069 -3.6868 -3.6868 -3.6444 -3.6444 -3.6303 -3.6303 -3.6126 -3.6126 -3.5994 -3.5994 -3.5068 -3.5068 -3.4767 -3.4767 -3.3866 -3.3866 -3.2922 -3.2922 -3.2553 -3.2553 -3.1875 -3.1875 -3.1796 -3.1796 -3.1444 -3.1444 -3.1337 -3.1337 -2.9629 -2.9629 -2.9286 -2.9286 -2.9064 -2.9064 -2.8743 -2.8743 -2.8601 -2.8601 -2.7508 -2.7508 -2.6806 -2.6806 -2.6561 -2.6561 -2.6334 -2.6334 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 0.8934 0.8934 0.4023 0.4023 0.1164 0.1164 0.0122 0.0122 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3279 ( 27985 PWs) bands (ev): -13.4081 -13.4081 -13.3992 -13.3992 -13.3689 -13.3689 -13.3688 -13.3688 -13.3555 -13.3555 -13.3540 -13.3540 -12.6440 -12.6440 -12.6416 -12.6416 -12.5518 -12.5518 -12.5468 -12.5468 -12.5414 -12.5414 -12.5408 -12.5408 -3.8004 -3.8004 -3.7827 -3.7827 -3.7363 -3.7363 -3.7288 -3.7288 -3.7175 -3.7175 -3.6962 -3.6962 -3.6602 -3.6602 -3.6341 -3.6341 -3.6054 -3.6054 -3.5955 -3.5955 -3.4851 -3.4851 -3.4766 -3.4766 -3.3603 -3.3603 -3.2995 -3.2995 -3.2433 -3.2433 -3.1918 -3.1918 -3.1882 -3.1882 -3.1734 -3.1734 -3.0712 -3.0712 -2.9780 -2.9780 -2.9646 -2.9646 -2.9362 -2.9362 -2.9002 -2.9002 -2.8647 -2.8647 -2.7336 -2.7336 -2.6850 -2.6850 -2.6645 -2.6645 -2.6568 -2.6568 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 0.9622 0.9622 0.9048 0.9048 0.5399 0.5399 0.0771 0.0771 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4687-0.0000 ( 28043 PWs) bands (ev): -13.4049 -13.4049 -13.3955 -13.3955 -13.3690 -13.3690 -13.3654 -13.3654 -13.3604 -13.3604 -13.3577 -13.3577 -12.6459 -12.6459 -12.6414 -12.6414 -12.5537 -12.5537 -12.5461 -12.5461 -12.5420 -12.5420 -12.5399 -12.5399 -3.8537 -3.8508 -3.8163 -3.8046 -3.7795 -3.7672 -3.7549 -3.7392 -3.7246 -3.7108 -3.6751 -3.6664 -3.6588 -3.6309 -3.5961 -3.5948 -3.5729 -3.5628 -3.5124 -3.4922 -3.4744 -3.4615 -3.4489 -3.4397 -3.3760 -3.3565 -3.3517 -3.3319 -3.2757 -3.2668 -3.2616 -3.2545 -3.2054 -3.1984 -3.1605 -3.1555 -3.0163 -2.9955 -2.9828 -2.9572 -2.9493 -2.9306 -2.9172 -2.9151 -2.8915 -2.8786 -2.8671 -2.8469 -2.7851 -2.7489 -2.7351 -2.7102 -2.7056 -2.6994 -2.6870 -2.6696 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 0.9977 0.9892 0.9731 0.8460 0.7548 0.4386 0.2259 0.1990 0.0423 0.0167 0.0073 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4687 0.3279 ( 28050 PWs) bands (ev): -13.4025 -13.4025 -13.3978 -13.3978 -13.3682 -13.3682 -13.3663 -13.3663 -13.3598 -13.3598 -13.3584 -13.3584 -12.6448 -12.6448 -12.6425 -12.6425 -12.5518 -12.5518 -12.5479 -12.5479 -12.5416 -12.5416 -12.5406 -12.5406 -3.8242 -3.8189 -3.8011 -3.7904 -3.7636 -3.7483 -3.7428 -3.7198 -3.7138 -3.7020 -3.6869 -3.6756 -3.6623 -3.6488 -3.6132 -3.6066 -3.5834 -3.5744 -3.5527 -3.5380 -3.4765 -3.4701 -3.4640 -3.4587 -3.3495 -3.3433 -3.3259 -3.3170 -3.2802 -3.2746 -3.2549 -3.2503 -3.2024 -3.2003 -3.1790 -3.1755 -3.0224 -3.0121 -2.9881 -2.9825 -2.9552 -2.9464 -2.9259 -2.9129 -2.8930 -2.8817 -2.8511 -2.8462 -2.7634 -2.7503 -2.7343 -2.7177 -2.7033 -2.6885 -2.6765 -2.6490 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 0.9985 0.9968 0.9816 0.9724 0.8262 0.7134 0.3548 0.1748 0.0469 0.0209 0.0023 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3295-0.0000 ( 28043 PWs) bands (ev): -13.4049 -13.4049 -13.3955 -13.3955 -13.3690 -13.3690 -13.3654 -13.3654 -13.3604 -13.3604 -13.3577 -13.3577 -12.6459 -12.6459 -12.6414 -12.6414 -12.5537 -12.5537 -12.5461 -12.5461 -12.5420 -12.5420 -12.5399 -12.5399 -3.8537 -3.8508 -3.8163 -3.8046 -3.7795 -3.7672 -3.7549 -3.7392 -3.7246 -3.7108 -3.6751 -3.6664 -3.6588 -3.6309 -3.5961 -3.5948 -3.5729 -3.5628 -3.5124 -3.4922 -3.4744 -3.4615 -3.4489 -3.4397 -3.3760 -3.3565 -3.3517 -3.3319 -3.2757 -3.2668 -3.2616 -3.2545 -3.2054 -3.1984 -3.1605 -3.1555 -3.0163 -2.9955 -2.9828 -2.9572 -2.9493 -2.9306 -2.9172 -2.9151 -2.8915 -2.8786 -2.8671 -2.8469 -2.7851 -2.7489 -2.7351 -2.7102 -2.7056 -2.6994 -2.6870 -2.6696 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 0.9977 0.9892 0.9731 0.8460 0.7548 0.4386 0.2259 0.1990 0.0423 0.0167 0.0073 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3295 0.3279 ( 28050 PWs) bands (ev): -13.4025 -13.4025 -13.3978 -13.3978 -13.3682 -13.3682 -13.3663 -13.3663 -13.3598 -13.3598 -13.3584 -13.3584 -12.6448 -12.6448 -12.6425 -12.6425 -12.5518 -12.5518 -12.5479 -12.5479 -12.5416 -12.5416 -12.5406 -12.5406 -3.8242 -3.8189 -3.8011 -3.7904 -3.7636 -3.7483 -3.7428 -3.7198 -3.7138 -3.7020 -3.6869 -3.6756 -3.6623 -3.6488 -3.6132 -3.6066 -3.5834 -3.5744 -3.5527 -3.5380 -3.4765 -3.4701 -3.4640 -3.4587 -3.3495 -3.3433 -3.3259 -3.3170 -3.2802 -3.2746 -3.2549 -3.2503 -3.2024 -3.2003 -3.1790 -3.1755 -3.0224 -3.0121 -2.9881 -2.9825 -2.9552 -2.9464 -2.9259 -2.9129 -2.8930 -2.8817 -2.8511 -2.8462 -2.7634 -2.7503 -2.7343 -2.7177 -2.7033 -2.6885 -2.6765 -2.6490 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 0.9985 0.9968 0.9816 0.9724 0.8262 0.7134 0.3548 0.1748 0.0469 0.0209 0.0023 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7983-0.0000 ( 28080 PWs) bands (ev): -13.4013 -13.4013 -13.3949 -13.3949 -13.3690 -13.3690 -13.3647 -13.3647 -13.3631 -13.3631 -13.3602 -13.3602 -12.6455 -12.6455 -12.6414 -12.6414 -12.5528 -12.5528 -12.5475 -12.5475 -12.5430 -12.5430 -12.5385 -12.5385 -3.8509 -3.8467 -3.8392 -3.8329 -3.7950 -3.7880 -3.7657 -3.7451 -3.7102 -3.6928 -3.6805 -3.6721 -3.6279 -3.6211 -3.6163 -3.5966 -3.5891 -3.5574 -3.4935 -3.4554 -3.4466 -3.4403 -3.4252 -3.3988 -3.3764 -3.3663 -3.3284 -3.3221 -3.2902 -3.2768 -3.2411 -3.2384 -3.2120 -3.2055 -3.1746 -3.1687 -3.0415 -3.0403 -3.0004 -2.9738 -2.9695 -2.9581 -2.9383 -2.9134 -2.8888 -2.8718 -2.8641 -2.8245 -2.7799 -2.7492 -2.7293 -2.7195 -2.7078 -2.6939 -2.6739 -2.6618 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 0.9996 0.9996 0.9925 0.9492 0.9314 0.8543 0.5779 0.1799 0.0348 0.0102 0.0058 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7983 0.3279 ( 28033 PWs) bands (ev): -13.3997 -13.3997 -13.3965 -13.3965 -13.3675 -13.3675 -13.3646 -13.3646 -13.3637 -13.3636 -13.3614 -13.3614 -12.6445 -12.6445 -12.6424 -12.6424 -12.5515 -12.5515 -12.5488 -12.5488 -12.5419 -12.5419 -12.5397 -12.5397 -3.8333 -3.8307 -3.8239 -3.8186 -3.7735 -3.7696 -3.7397 -3.7311 -3.6948 -3.6847 -3.6731 -3.6592 -3.6500 -3.6397 -3.6348 -3.6190 -3.5722 -3.5703 -3.5074 -3.4847 -3.4532 -3.4424 -3.4340 -3.4162 -3.3649 -3.3629 -3.3343 -3.3306 -3.3016 -3.2857 -3.2712 -3.2568 -3.2508 -3.2421 -3.2138 -3.2105 -3.0074 -3.0012 -2.9575 -2.9554 -2.9433 -2.9245 -2.9239 -2.9235 -2.8817 -2.8627 -2.8582 -2.8383 -2.7524 -2.7498 -2.7330 -2.7245 -2.7060 -2.6997 -2.6863 -2.6697 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 0.9955 0.9929 0.8486 0.8280 0.6639 0.3327 0.3231 0.3158 0.0210 0.0053 0.0038 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1392 0.0000 ( 28063 PWs) bands (ev): -13.4063 -13.4063 -13.3929 -13.3929 -13.3726 -13.3726 -13.3673 -13.3673 -13.3593 -13.3593 -13.3569 -13.3569 -12.6445 -12.6445 -12.6405 -12.6405 -12.5521 -12.5521 -12.5476 -12.5475 -12.5427 -12.5427 -12.5383 -12.5382 -3.8778 -3.8755 -3.8456 -3.8336 -3.8158 -3.8114 -3.7307 -3.7133 -3.7036 -3.6652 -3.6359 -3.6175 -3.6152 -3.5982 -3.5971 -3.5899 -3.5623 -3.5565 -3.5134 -3.4978 -3.4888 -3.4584 -3.4308 -3.4238 -3.4066 -3.4061 -3.3656 -3.3496 -3.3468 -3.3265 -3.2928 -3.2747 -3.1891 -3.1800 -3.1645 -3.1497 -3.0598 -3.0404 -2.9838 -2.9822 -2.9318 -2.9282 -2.9090 -2.9085 -2.8764 -2.8743 -2.8443 -2.8100 -2.7340 -2.7318 -2.7050 -2.6912 -2.6755 -2.6652 -2.6597 -2.6553 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 0.9999 0.9996 0.9750 0.9720 0.4587 0.3949 0.1370 0.1332 0.0143 0.0123 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1392 0.3279 ( 28049 PWs) bands (ev): -13.4030 -13.4030 -13.3964 -13.3964 -13.3712 -13.3711 -13.3685 -13.3685 -13.3587 -13.3587 -13.3575 -13.3575 -12.6435 -12.6435 -12.6415 -12.6415 -12.5508 -12.5508 -12.5485 -12.5485 -12.5418 -12.5418 -12.5396 -12.5396 -3.8593 -3.8555 -3.8295 -3.8168 -3.8033 -3.8028 -3.7512 -3.7463 -3.7037 -3.6798 -3.6476 -3.6310 -3.6180 -3.6121 -3.5812 -3.5660 -3.5594 -3.5592 -3.5159 -3.5104 -3.4878 -3.4732 -3.4573 -3.4506 -3.4022 -3.4008 -3.3675 -3.3570 -3.2799 -3.2755 -3.2391 -3.2356 -3.1981 -3.1964 -3.1721 -3.1721 -3.0519 -3.0373 -2.9854 -2.9736 -2.9641 -2.9630 -2.9411 -2.9400 -2.8713 -2.8676 -2.8323 -2.8201 -2.7530 -2.7409 -2.7101 -2.7015 -2.6888 -2.6774 -2.6692 -2.6675 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 0.9998 0.9995 0.9777 0.9485 0.9016 0.8942 0.6270 0.6085 0.0099 0.0075 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.9340 ev ! total energy = -245.55620034 Ry Harris-Foulkes estimate = -245.55620034 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -73.90593675 Ry hartree contribution = 49.01415414 Ry xc contribution = -95.08531140 Ry ewald contribution = -125.57623014 Ry smearing contrib. (-TS) = -0.00287619 Ry convergence has been achieved in 70 iterations Writing output data file AsS.save init_run : 7.06s CPU 3.86s WALL ( 1 calls) electrons : 873.74s CPU 511.14s WALL ( 1 calls) Called by init_run: wfcinit : 5.59s CPU 3.00s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 639.80s CPU 388.20s WALL ( 70 calls) sum_band : 199.95s CPU 103.95s WALL ( 70 calls) v_of_rho : 2.01s CPU 1.02s WALL ( 71 calls) v_h : 0.14s CPU 0.08s WALL ( 71 calls) v_xc : 1.86s CPU 0.94s WALL ( 71 calls) newd : 28.13s CPU 15.95s WALL ( 71 calls) mix_rho : 2.30s CPU 1.17s WALL ( 70 calls) Called by c_bands: init_us_2 : 3.12s CPU 1.65s WALL ( 1410 calls) cegterg : 599.92s CPU 367.67s WALL ( 700 calls) Called by sum_band: sum_band:bec : 17.06s CPU 8.71s WALL ( 700 calls) addusdens : 9.30s CPU 6.19s WALL ( 70 calls) Called by *egterg: h_psi : 491.40s CPU 283.54s WALL ( 2070 calls) s_psi : 25.25s CPU 17.51s WALL ( 2070 calls) g_psi : 0.53s CPU 0.38s WALL ( 1360 calls) cdiaghg : 35.27s CPU 30.37s WALL ( 2060 calls) cegterg:over : 10.12s CPU 10.01s WALL ( 1360 calls) cegterg:upda : 14.14s CPU 9.72s WALL ( 1360 calls) cegterg:last : 4.10s CPU 4.13s WALL ( 729 calls) cdiaghg:chol : 1.62s CPU 1.41s WALL ( 2060 calls) cdiaghg:inve : 0.78s CPU 0.78s WALL ( 2060 calls) cdiaghg:para : 1.94s CPU 1.72s WALL ( 4120 calls) Called by h_psi: h_psi:vloc : 441.88s CPU 250.58s WALL ( 2070 calls) h_psi:vnl : 48.58s CPU 32.40s WALL ( 2070 calls) add_vuspsi : 25.86s CPU 17.14s WALL ( 2070 calls) General routines calbec : 37.90s CPU 22.97s WALL ( 2770 calls) fft : 5.12s CPU 2.69s WALL ( 2185 calls) ffts : 1.12s CPU 0.57s WALL ( 564 calls) fftw : 564.37s CPU 311.21s WALL ( 624544 calls) interpolate : 2.36s CPU 1.23s WALL ( 564 calls) Parallel routines fft_scatter : 223.04s CPU 134.61s WALL ( 627293 calls) PWSCF : 14m46.19s CPU 8m41.31s WALL This run was terminated on: 17:53:38 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=