Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 51 13 5508 4131 567 Max 63 52 14 5517 4154 578 Sum 4483 3679 979 396943 298231 41133 bravais-lattice index = 14 lattice parameter (alat) = 14.1540 a.u. unit-cell volume = 4029.4211 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 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)= 14.154048 celldm(2)= 1.000000 celldm(3)= 1.640854 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.640854 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609439 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 K 9.00 39.09830 K( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2031462), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2031462), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2031462), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2031462), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2031462), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 396943 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 298231 G-vectors FFT dimensions: ( 75, 75, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.10 Mb ( 1058, 130) NL pseudopotentials 2.00 Mb ( 529, 248) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 5510) G-vector shells 0.02 Mb ( 2698) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.39 Mb ( 1058, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.98 Mb ( 248, 2, 130) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 107.87433, renormalised to 108.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 66.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 9.9 total cpu time spent up to now is 39.6 secs total energy = -1013.68292661 Ry Harris-Foulkes estimate = -1013.69470291 Ry estimated scf accuracy < 0.02562086 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 52.9 secs total energy = -1013.68756499 Ry Harris-Foulkes estimate = -1013.68891843 Ry estimated scf accuracy < 0.00312639 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 5.4 total cpu time spent up to now is 67.3 secs total energy = -1013.68820445 Ry Harris-Foulkes estimate = -1013.68826132 Ry estimated scf accuracy < 0.00026465 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 78.8 secs total energy = -1013.68825368 Ry Harris-Foulkes estimate = -1013.68826331 Ry estimated scf accuracy < 0.00003159 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs total energy = -1013.68826237 Ry Harris-Foulkes estimate = -1013.68826248 Ry estimated scf accuracy < 0.00000047 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 3.3 total cpu time spent up to now is 106.6 secs total energy = -1013.68826244 Ry Harris-Foulkes estimate = -1013.68826255 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.9 total cpu time spent up to now is 117.9 secs total energy = -1013.68826245 Ry Harris-Foulkes estimate = -1013.68826261 Ry estimated scf accuracy < 0.00000065 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.1 total cpu time spent up to now is 128.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37297 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4737 -51.4737 -51.4736 -51.4736 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -30.3174 -30.3174 -30.3159 -30.3159 -30.3152 -30.3152 -30.3138 -30.3138 -23.5209 -23.5209 -23.5195 -23.5195 -23.5195 -23.5195 -23.5193 -23.5193 -23.5191 -23.5191 -23.5189 -23.5189 -23.5123 -23.5123 -23.5109 -23.5109 -23.3476 -23.3476 -23.3472 -23.3472 -23.3463 -23.3463 -23.3444 -23.3444 -23.3442 -23.3442 -23.3428 -23.3428 -23.3426 -23.3426 -23.3397 -23.3397 -23.3396 -23.3396 -23.3392 -23.3392 -23.3383 -23.3383 -23.3342 -23.3342 -23.3315 -23.3315 -23.3278 -23.3278 -23.3250 -23.3250 -23.3247 -23.3247 -13.9928 -13.9928 -13.9851 -13.9851 -13.9786 -13.9786 -13.9696 -13.9696 -13.7306 -13.7306 -13.7282 -13.7282 -13.7246 -13.7246 -13.7210 -13.7210 -13.7092 -13.7092 -13.7059 -13.7059 -13.7023 -13.7023 -13.7004 -13.7004 -1.1597 -1.1597 -0.2769 -0.2769 0.0725 0.0725 2.1272 2.1272 2.1825 2.1825 2.1858 2.1858 2.5146 2.5146 2.5445 2.5445 2.5518 2.5518 2.5686 2.5686 2.9185 2.9186 2.9192 2.9195 3.0022 3.0046 3.0272 3.0272 3.0819 3.0820 3.0821 3.0821 3.2876 3.2881 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 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 0.2031 ( 37344 PWs) bands (ev): -51.4761 -51.4761 -51.4761 -51.4761 -51.4737 -51.4737 -51.4736 -51.4736 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -51.4728 -30.3172 -30.3172 -30.3165 -30.3165 -30.3146 -30.3146 -30.3140 -30.3140 -23.5206 -23.5206 -23.5200 -23.5200 -23.5194 -23.5194 -23.5194 -23.5194 -23.5191 -23.5191 -23.5190 -23.5190 -23.5119 -23.5119 -23.5112 -23.5112 -23.3471 -23.3471 -23.3471 -23.3471 -23.3467 -23.3467 -23.3456 -23.3456 -23.3440 -23.3440 -23.3431 -23.3431 -23.3415 -23.3415 -23.3401 -23.3401 -23.3394 -23.3394 -23.3392 -23.3392 -23.3377 -23.3377 -23.3359 -23.3359 -23.3300 -23.3300 -23.3284 -23.3284 -23.3249 -23.3249 -23.3248 -23.3248 -13.9915 -13.9915 -13.9881 -13.9881 -13.9753 -13.9753 -13.9712 -13.9712 -13.7288 -13.7288 -13.7274 -13.7274 -13.7256 -13.7256 -13.7243 -13.7243 -13.7061 -13.7061 -13.7049 -13.7049 -13.7031 -13.7031 -13.7020 -13.7020 -1.0424 -1.0424 -0.6994 -0.6994 0.6967 0.6967 1.6244 1.6244 2.2785 2.2785 2.2816 2.2816 2.2905 2.2905 2.4627 2.4627 2.5412 2.5412 2.5443 2.5443 2.6435 2.6435 2.6503 2.6503 2.7862 2.7862 2.7905 2.7905 3.1505 3.1505 3.3337 3.3337 3.6026 3.6026 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 0.4793 0.4793 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 0.2887-0.0000 ( 37336 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4736 -51.4736 -51.4735 -51.4735 -51.4729 -51.4729 -51.4729 -51.4729 -51.4728 -51.4728 -51.4728 -51.4728 -30.3171 -30.3171 -30.3157 -30.3157 -30.3155 -30.3155 -30.3141 -30.3141 -23.5214 -23.5214 -23.5195 -23.5195 -23.5192 -23.5192 -23.5191 -23.5191 -23.5183 -23.5183 -23.5176 -23.5176 -23.5131 -23.5131 -23.5118 -23.5118 -23.3476 -23.3476 -23.3465 -23.3465 -23.3455 -23.3455 -23.3443 -23.3443 -23.3436 -23.3436 -23.3425 -23.3425 -23.3416 -23.3416 -23.3402 -23.3402 -23.3394 -23.3394 -23.3392 -23.3392 -23.3376 -23.3376 -23.3349 -23.3349 -23.3316 -23.3316 -23.3290 -23.3290 -23.3264 -23.3264 -23.3259 -23.3259 -13.9911 -13.9911 -13.9833 -13.9833 -13.9805 -13.9805 -13.9718 -13.9718 -13.7308 -13.7308 -13.7276 -13.7276 -13.7247 -13.7247 -13.7175 -13.7175 -13.7125 -13.7125 -13.7059 -13.7059 -13.7026 -13.7026 -13.7001 -13.7001 -0.9241 -0.9241 -0.0671 -0.0671 0.3033 0.3033 0.8864 0.8864 1.5338 1.5338 1.8067 1.8067 1.9460 1.9460 2.0681 2.0681 2.4086 2.4086 2.5338 2.5338 2.7272 2.7272 2.8027 2.8027 3.1306 3.1306 3.1892 3.1892 3.2634 3.2634 3.5235 3.5235 3.8768 3.8768 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 0.9986 0.9986 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 0.2887 0.2031 ( 37341 PWs) bands (ev): -51.4761 -51.4761 -51.4761 -51.4761 -51.4736 -51.4736 -51.4736 -51.4736 -51.4729 -51.4729 -51.4729 -51.4729 -51.4728 -51.4728 -51.4728 -51.4728 -30.3169 -30.3169 -30.3164 -30.3164 -30.3148 -30.3148 -30.3143 -30.3143 -23.5211 -23.5211 -23.5202 -23.5202 -23.5192 -23.5192 -23.5191 -23.5191 -23.5180 -23.5180 -23.5177 -23.5177 -23.5127 -23.5127 -23.5121 -23.5121 -23.3472 -23.3472 -23.3464 -23.3464 -23.3458 -23.3458 -23.3454 -23.3454 -23.3428 -23.3428 -23.3422 -23.3422 -23.3417 -23.3417 -23.3407 -23.3407 -23.3392 -23.3392 -23.3391 -23.3391 -23.3372 -23.3372 -23.3358 -23.3358 -23.3306 -23.3306 -23.3294 -23.3294 -23.3263 -23.3263 -23.3261 -23.3261 -13.9899 -13.9899 -13.9868 -13.9868 -13.9768 -13.9768 -13.9732 -13.9732 -13.7300 -13.7300 -13.7281 -13.7281 -13.7240 -13.7240 -13.7205 -13.7205 -13.7096 -13.7096 -13.7064 -13.7064 -13.7024 -13.7024 -13.7009 -13.7009 -0.8089 -0.8089 -0.4726 -0.4726 0.8837 0.8837 1.0067 1.0067 1.2792 1.2792 1.8248 1.8248 1.8925 1.8925 1.9685 1.9685 2.1401 2.1401 2.2631 2.2631 2.6225 2.6225 3.1757 3.1757 3.2959 3.2959 3.3187 3.3187 3.4257 3.4257 3.6823 3.6823 3.7616 3.7616 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 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 = 0.0000-0.5774 0.0000 ( 37262 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4734 -51.4734 -51.4734 -51.4734 -51.4731 -51.4731 -51.4730 -51.4730 -51.4728 -51.4728 -51.4728 -51.4728 -30.3167 -30.3167 -30.3160 -30.3160 -30.3152 -30.3152 -30.3145 -30.3145 -23.5217 -23.5217 -23.5195 -23.5195 -23.5191 -23.5191 -23.5190 -23.5190 -23.5169 -23.5169 -23.5158 -23.5158 -23.5142 -23.5142 -23.5132 -23.5132 -23.3476 -23.3476 -23.3452 -23.3452 -23.3448 -23.3448 -23.3443 -23.3443 -23.3437 -23.3437 -23.3421 -23.3421 -23.3405 -23.3405 -23.3401 -23.3401 -23.3391 -23.3391 -23.3384 -23.3384 -23.3376 -23.3376 -23.3335 -23.3335 -23.3328 -23.3328 -23.3315 -23.3315 -23.3282 -23.3282 -23.3265 -23.3265 -13.9883 -13.9883 -13.9836 -13.9836 -13.9803 -13.9803 -13.9752 -13.9752 -13.7315 -13.7315 -13.7272 -13.7272 -13.7224 -13.7224 -13.7159 -13.7159 -13.7143 -13.7143 -13.7077 -13.7077 -13.7032 -13.7032 -13.6995 -13.6995 -0.3451 -0.3451 -0.1011 -0.1011 0.4751 0.4751 0.6863 0.6863 0.8155 0.8155 1.2085 1.2085 1.6206 1.6206 1.6340 1.6340 2.2120 2.2120 2.3775 2.3775 2.6858 2.6858 2.7928 2.7928 3.2288 3.2288 3.5907 3.5907 3.6978 3.6978 3.7613 3.7613 4.1512 4.1512 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 0.5486 0.5486 0.3120 0.3120 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 = 0.0000-0.5774 0.2031 ( 37286 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4734 -51.4734 -51.4734 -51.4734 -51.4730 -51.4730 -51.4730 -51.4730 -51.4728 -51.4728 -51.4728 -51.4728 -30.3165 -30.3165 -30.3162 -30.3162 -30.3150 -30.3150 -30.3146 -30.3146 -23.5213 -23.5213 -23.5203 -23.5203 -23.5191 -23.5191 -23.5190 -23.5190 -23.5164 -23.5164 -23.5159 -23.5159 -23.5140 -23.5140 -23.5135 -23.5135 -23.3472 -23.3472 -23.3460 -23.3460 -23.3448 -23.3448 -23.3444 -23.3444 -23.3431 -23.3431 -23.3423 -23.3423 -23.3406 -23.3406 -23.3400 -23.3400 -23.3396 -23.3396 -23.3389 -23.3389 -23.3361 -23.3361 -23.3344 -23.3344 -23.3324 -23.3324 -23.3318 -23.3318 -23.3277 -23.3277 -23.3269 -23.3269 -13.9876 -13.9876 -13.9855 -13.9855 -13.9783 -13.9783 -13.9760 -13.9760 -13.7308 -13.7308 -13.7288 -13.7288 -13.7207 -13.7207 -13.7172 -13.7172 -13.7129 -13.7129 -13.7094 -13.7094 -13.7018 -13.7018 -13.7001 -13.7001 -0.2389 -0.2389 -0.0090 -0.0090 0.1092 0.1092 0.3474 0.3474 1.3955 1.3955 1.5754 1.5754 1.7183 1.7183 1.8951 1.8951 1.9604 1.9604 1.9991 1.9991 2.3293 2.3293 2.6906 2.6906 3.0959 3.0959 3.4362 3.4362 3.7901 3.7901 4.2195 4.2195 4.2709 4.2709 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 0.9712 0.9712 0.0009 0.0009 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 = 0.2500 0.4330-0.0000 ( 37304 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4734 -51.4734 -51.4734 -51.4734 -51.4731 -51.4731 -51.4730 -51.4730 -51.4728 -51.4728 -51.4728 -51.4728 -30.3167 -30.3167 -30.3160 -30.3160 -30.3152 -30.3152 -30.3145 -30.3145 -23.5217 -23.5217 -23.5195 -23.5195 -23.5191 -23.5191 -23.5189 -23.5189 -23.5170 -23.5170 -23.5158 -23.5158 -23.5143 -23.5143 -23.5131 -23.5131 -23.3475 -23.3475 -23.3458 -23.3458 -23.3444 -23.3444 -23.3442 -23.3442 -23.3437 -23.3437 -23.3418 -23.3418 -23.3410 -23.3410 -23.3407 -23.3407 -23.3389 -23.3389 -23.3386 -23.3386 -23.3362 -23.3362 -23.3353 -23.3353 -23.3321 -23.3321 -23.3308 -23.3308 -23.3284 -23.3284 -23.3268 -23.3268 -13.9883 -13.9883 -13.9837 -13.9837 -13.9803 -13.9803 -13.9752 -13.9752 -13.7320 -13.7320 -13.7263 -13.7263 -13.7227 -13.7227 -13.7154 -13.7154 -13.7147 -13.7147 -13.7075 -13.7075 -13.7040 -13.7040 -13.6990 -13.6990 -0.4742 -0.4742 0.3146 0.3146 0.3647 0.3647 0.6347 0.6347 0.7259 0.7259 1.2013 1.2013 1.3749 1.3749 1.5860 1.5860 1.8954 1.8954 2.9770 2.9770 2.9799 2.9799 3.1327 3.1327 3.4935 3.4935 3.5071 3.5071 3.7044 3.7044 3.7892 3.7892 3.8991 3.8991 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 0.9392 0.9392 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 = 0.2500 0.4330 0.2031 ( 37263 PWs) bands (ev): -51.4761 -51.4761 -51.4760 -51.4760 -51.4734 -51.4734 -51.4734 -51.4734 -51.4730 -51.4730 -51.4730 -51.4730 -51.4728 -51.4728 -51.4728 -51.4728 -30.3165 -30.3165 -30.3162 -30.3162 -30.3149 -30.3149 -30.3146 -30.3146 -23.5212 -23.5212 -23.5202 -23.5202 -23.5191 -23.5191 -23.5190 -23.5190 -23.5165 -23.5165 -23.5160 -23.5160 -23.5140 -23.5140 -23.5134 -23.5134 -23.3470 -23.3470 -23.3458 -23.3458 -23.3454 -23.3454 -23.3440 -23.3440 -23.3431 -23.3431 -23.3419 -23.3419 -23.3415 -23.3415 -23.3402 -23.3402 -23.3392 -23.3392 -23.3384 -23.3384 -23.3361 -23.3361 -23.3351 -23.3351 -23.3325 -23.3325 -23.3304 -23.3304 -23.3283 -23.3283 -23.3269 -23.3269 -13.9876 -13.9876 -13.9855 -13.9855 -13.9783 -13.9783 -13.9760 -13.9760 -13.7321 -13.7321 -13.7264 -13.7264 -13.7225 -13.7225 -13.7163 -13.7163 -13.7136 -13.7136 -13.7078 -13.7078 -13.7040 -13.7040 -13.6989 -13.6989 -0.3636 -0.3636 -0.0428 -0.0428 0.4663 0.4663 0.6469 0.6469 0.8826 0.8826 1.0552 1.0552 1.3281 1.3281 2.1378 2.1378 2.2326 2.2326 2.3961 2.3961 2.9802 2.9802 3.0263 3.0263 3.0817 3.0817 3.2853 3.2853 3.3313 3.3313 3.4405 3.4405 4.2274 4.2274 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 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 0.2887-0.2031 ( 37341 PWs) bands (ev): -51.4761 -51.4761 -51.4761 -51.4761 -51.4736 -51.4736 -51.4736 -51.4736 -51.4729 -51.4729 -51.4729 -51.4729 -51.4728 -51.4728 -51.4728 -51.4728 -30.3169 -30.3169 -30.3164 -30.3164 -30.3148 -30.3148 -30.3143 -30.3143 -23.5211 -23.5211 -23.5202 -23.5202 -23.5192 -23.5192 -23.5191 -23.5191 -23.5180 -23.5180 -23.5177 -23.5177 -23.5127 -23.5127 -23.5121 -23.5121 -23.3472 -23.3472 -23.3464 -23.3464 -23.3458 -23.3458 -23.3455 -23.3455 -23.3428 -23.3428 -23.3422 -23.3422 -23.3417 -23.3417 -23.3407 -23.3407 -23.3392 -23.3392 -23.3391 -23.3391 -23.3372 -23.3372 -23.3358 -23.3358 -23.3306 -23.3306 -23.3294 -23.3294 -23.3263 -23.3263 -23.3261 -23.3261 -13.9899 -13.9899 -13.9868 -13.9868 -13.9768 -13.9768 -13.9732 -13.9732 -13.7300 -13.7300 -13.7282 -13.7282 -13.7240 -13.7240 -13.7205 -13.7205 -13.7096 -13.7096 -13.7064 -13.7064 -13.7024 -13.7024 -13.7008 -13.7008 -0.8089 -0.8089 -0.4726 -0.4726 0.8837 0.8837 1.0067 1.0067 1.2792 1.2792 1.8248 1.8248 1.8925 1.8925 1.9685 1.9685 2.1401 2.1401 2.2631 2.2631 2.6225 2.6225 3.1757 3.1757 3.2959 3.2959 3.3187 3.3187 3.4257 3.4257 3.6823 3.6823 3.7616 3.7616 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 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 1.6233 ev ! total energy = -1013.68826253 Ry Harris-Foulkes estimate = -1013.68826253 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -916.72808367 Ry hartree contribution = 465.37296284 Ry xc contribution = -162.63618396 Ry ewald contribution = -399.69664197 Ry smearing contrib. (-TS) = -0.00031576 Ry convergence has been achieved in 8 iterations Writing output data file KNa2.save init_run : 4.14s CPU 4.27s WALL ( 1 calls) electrons : 119.82s CPU 121.61s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.59s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 103.08s CPU 103.79s WALL ( 9 calls) sum_band : 15.58s CPU 16.11s WALL ( 9 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.13s CPU 0.14s WALL ( 9 calls) newd : 0.88s CPU 1.38s WALL ( 9 calls) mix_rho : 0.10s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 171 calls) cegterg : 99.38s CPU 100.07s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 81 calls) addusdens : 0.68s CPU 1.10s WALL ( 9 calls) Called by *egterg: h_psi : 68.30s CPU 68.78s WALL ( 438 calls) s_psi : 2.94s CPU 2.90s WALL ( 438 calls) g_psi : 0.11s CPU 0.10s WALL ( 348 calls) cdiaghg : 18.54s CPU 18.66s WALL ( 420 calls) cegterg:over : 4.46s CPU 4.47s WALL ( 348 calls) cegterg:upda : 3.60s CPU 3.59s WALL ( 348 calls) cegterg:last : 1.35s CPU 1.36s WALL ( 81 calls) cdiaghg:chol : 0.76s CPU 0.74s WALL ( 420 calls) cdiaghg:inve : 0.52s CPU 0.57s WALL ( 420 calls) cdiaghg:para : 1.35s CPU 1.36s WALL ( 840 calls) Called by h_psi: h_psi:vloc : 61.92s CPU 62.38s WALL ( 438 calls) h_psi:vnl : 6.10s CPU 6.14s WALL ( 438 calls) add_vuspsi : 2.80s CPU 2.81s WALL ( 438 calls) General routines calbec : 4.54s CPU 4.56s WALL ( 519 calls) fft : 0.52s CPU 0.53s WALL ( 273 calls) ffts : 0.10s CPU 0.11s WALL ( 72 calls) fftw : 72.04s CPU 72.54s WALL ( 128712 calls) interpolate : 0.23s CPU 0.22s WALL ( 72 calls) Parallel routines fft_scatter : 44.76s CPU 44.89s WALL ( 129057 calls) PWSCF : 2m14.56s CPU 2m19.08s WALL This run was terminated on: 5:45:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=