Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:43:58 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.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 76 51 13 3554 1951 273 Max 77 52 14 3560 1974 280 Sum 5473 3679 1003 256185 141063 19979 bravais-lattice index = 14 lattice parameter (alat) = 17.0665 a.u. unit-cell volume = 3348.7993 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 17.066493 celldm(2)= 1.000000 celldm(3)= 0.777903 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 0.777903 ) 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 1.285507 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.3889516 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3889516 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3889516 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3889516 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3889516 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3889516 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3889516 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 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 0.4285023), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4285023), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4285023), 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 256185 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 141063 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 508, 156) NL pseudopotentials 2.11 Mb ( 254, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3560) G-vector shells 0.01 Mb ( 1786) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.84 Mb ( 508, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.59 Mb ( 544, 2, 156) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.94795, renormalised to 130.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 51.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 12.8 total cpu time spent up to now is 32.0 secs total energy = -871.33330382 Ry Harris-Foulkes estimate = -871.39976955 Ry estimated scf accuracy < 0.18842999 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 11.0 total cpu time spent up to now is 43.0 secs total energy = -871.32537580 Ry Harris-Foulkes estimate = -871.42121629 Ry estimated scf accuracy < 0.19170346 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 8.3 total cpu time spent up to now is 51.6 secs total energy = -871.37612021 Ry Harris-Foulkes estimate = -871.38826969 Ry estimated scf accuracy < 0.03282212 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.52E-05, avg # of iterations = 8.0 total cpu time spent up to now is 60.1 secs total energy = -871.38355502 Ry Harris-Foulkes estimate = -871.38403676 Ry estimated scf accuracy < 0.00200455 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 9.2 total cpu time spent up to now is 73.1 secs total energy = -871.38424867 Ry Harris-Foulkes estimate = -871.38429588 Ry estimated scf accuracy < 0.00013627 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 4.7 total cpu time spent up to now is 79.9 secs total energy = -871.38427736 Ry Harris-Foulkes estimate = -871.38427725 Ry estimated scf accuracy < 0.00000200 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 7.7 total cpu time spent up to now is 90.8 secs total energy = -871.38428843 Ry Harris-Foulkes estimate = -871.38429070 Ry estimated scf accuracy < 0.00000897 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 96.3 secs total energy = -871.38428540 Ry Harris-Foulkes estimate = -871.38428857 Ry estimated scf accuracy < 0.00000480 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 5.0 total cpu time spent up to now is 106.8 secs total energy = -871.38428741 Ry Harris-Foulkes estimate = -871.38428876 Ry estimated scf accuracy < 0.00000316 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.5 total cpu time spent up to now is 112.9 secs total energy = -871.38428738 Ry Harris-Foulkes estimate = -871.38428764 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 4.8 total cpu time spent up to now is 122.8 secs total energy = -871.38428786 Ry Harris-Foulkes estimate = -871.38428793 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 127.7 secs total energy = -871.38428778 Ry Harris-Foulkes estimate = -871.38428787 Ry estimated scf accuracy < 0.00000020 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.0 total cpu time spent up to now is 134.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17693 PWs) bands (ev): -34.6120 -34.6120 -34.6105 -34.6105 -34.5918 -34.5918 -34.5916 -34.5916 -34.5725 -34.5725 -34.5701 -34.5701 -34.5697 -34.5697 -34.5697 -34.5697 -34.5679 -34.5679 -34.5679 -34.5679 -15.9308 -15.9308 -15.9301 -15.9301 -15.8748 -15.8748 -15.8672 -15.8672 -15.8521 -15.8521 -15.8509 -15.8509 -15.8497 -15.8497 -15.8435 -15.8435 -15.8428 -15.8428 -15.8066 -15.8066 -15.5758 -15.5758 -15.5730 -15.5730 -15.5249 -15.5249 -15.5229 -15.5229 -15.4954 -15.4954 -15.4893 -15.4893 -15.4839 -15.4839 -15.4824 -15.4824 -15.4776 -15.4776 -15.4754 -15.4754 -15.4746 -15.4746 -15.4636 -15.4636 -15.4591 -15.4591 -15.4578 -15.4578 -15.4469 -15.4469 -15.4407 -15.4407 -15.4353 -15.4353 -15.4272 -15.4272 -15.4264 -15.4264 -15.4219 -15.4219 -2.6655 -2.6655 -1.9692 -1.9692 -1.9692 -1.9692 -1.6174 -1.6174 -1.5524 -1.5524 -1.5507 -1.5507 2.8983 2.8983 3.3434 3.3434 3.7412 3.7412 3.9494 3.9494 4.0460 4.0460 4.0651 4.0651 4.4004 4.4004 4.4129 4.4129 4.4836 4.4836 4.8286 4.8286 4.9622 4.9622 5.2469 5.2469 5.2513 5.2513 5.4653 5.4653 5.5564 5.5564 5.6139 5.6139 5.8089 5.8089 6.5718 6.5718 7.2965 7.2965 7.3175 7.3175 7.3322 7.3322 7.5135 7.5135 7.7571 7.7571 7.7619 7.7619 8.0392 8.0392 8.2794 8.2794 8.2820 8.2820 8.5753 8.5753 8.6371 8.6371 8.6522 8.6522 8.7372 8.7372 9.1228 9.1228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4285 ( 17626 PWs) bands (ev): -34.6071 -34.6071 -34.6058 -34.6058 -34.5970 -34.5970 -34.5963 -34.5963 -34.5717 -34.5717 -34.5705 -34.5705 -34.5693 -34.5693 -34.5693 -34.5693 -34.5684 -34.5684 -34.5684 -34.5684 -15.9072 -15.9072 -15.9070 -15.9070 -15.8808 -15.8808 -15.8757 -15.8757 -15.8519 -15.8519 -15.8506 -15.8506 -15.8493 -15.8493 -15.8453 -15.8453 -15.8357 -15.8357 -15.8165 -15.8165 -15.5572 -15.5572 -15.5523 -15.5523 -15.5217 -15.5217 -15.5125 -15.5125 -15.5082 -15.5082 -15.5042 -15.5042 -15.4987 -15.4987 -15.4894 -15.4894 -15.4782 -15.4782 -15.4776 -15.4776 -15.4739 -15.4739 -15.4626 -15.4626 -15.4577 -15.4577 -15.4564 -15.4564 -15.4477 -15.4477 -15.4455 -15.4455 -15.4419 -15.4419 -15.4404 -15.4404 -15.4342 -15.4342 -15.4254 -15.4254 -2.4438 -2.4438 -1.9294 -1.9294 -1.8610 -1.8610 -1.8606 -1.8606 -1.6504 -1.6504 -1.6492 -1.6492 3.2281 3.2281 3.4581 3.4581 3.5798 3.5798 3.7432 3.7432 3.9178 3.9178 3.9310 3.9310 4.0661 4.0661 4.4072 4.4072 4.9842 4.9842 5.0868 5.0868 5.1071 5.1071 5.1293 5.1293 5.2453 5.2453 5.3915 5.3915 5.6845 5.6845 5.7948 5.7948 5.8782 5.8782 5.8866 5.8866 6.9447 6.9447 7.0418 7.0418 7.8197 7.8197 7.8227 7.8227 7.9728 7.9728 7.9777 7.9777 8.0204 8.0204 8.1389 8.1389 8.6900 8.6900 8.7196 8.7196 8.7363 8.7363 8.7514 8.7514 8.9963 8.9963 8.9972 8.9972 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 0.9999 0.9999 0.9201 0.9201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 17656 PWs) bands (ev): -34.6116 -34.6116 -34.6108 -34.6108 -34.5918 -34.5918 -34.5916 -34.5916 -34.5734 -34.5734 -34.5701 -34.5701 -34.5697 -34.5697 -34.5691 -34.5691 -34.5679 -34.5679 -34.5677 -34.5677 -15.9308 -15.9308 -15.9302 -15.9302 -15.8768 -15.8768 -15.8712 -15.8712 -15.8520 -15.8520 -15.8490 -15.8490 -15.8460 -15.8460 -15.8436 -15.8436 -15.8339 -15.8339 -15.8147 -15.8147 -15.5749 -15.5749 -15.5735 -15.5735 -15.5272 -15.5272 -15.5247 -15.5247 -15.4955 -15.4955 -15.4919 -15.4919 -15.4822 -15.4822 -15.4799 -15.4799 -15.4772 -15.4772 -15.4711 -15.4711 -15.4684 -15.4684 -15.4631 -15.4631 -15.4598 -15.4598 -15.4574 -15.4574 -15.4443 -15.4443 -15.4425 -15.4425 -15.4366 -15.4366 -15.4345 -15.4345 -15.4279 -15.4279 -15.4215 -15.4215 -2.5108 -2.5108 -2.1374 -2.1374 -2.0204 -2.0204 -1.5936 -1.5936 -1.5805 -1.5805 -1.5272 -1.5272 3.0772 3.0772 3.4855 3.4855 3.6489 3.6489 3.8997 3.8997 4.0497 4.0497 4.2066 4.2066 4.4512 4.4512 4.5395 4.5395 4.6214 4.6214 4.6587 4.6587 4.7509 4.7509 4.9904 4.9904 5.1065 5.1065 5.3220 5.3220 5.5024 5.5024 5.5905 5.5905 5.8338 5.8338 6.5815 6.5815 6.7183 6.7183 7.5468 7.5468 7.5939 7.5939 7.8723 7.8723 7.8929 7.8929 8.0547 8.0547 8.2989 8.2989 8.3493 8.3493 8.4836 8.4836 8.5449 8.5449 8.7614 8.7614 8.8537 8.8537 8.8739 8.8739 8.9589 8.9590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.4285 ( 17628 PWs) bands (ev): -34.6068 -34.6068 -34.6060 -34.6060 -34.5969 -34.5969 -34.5965 -34.5965 -34.5725 -34.5725 -34.5709 -34.5709 -34.5692 -34.5692 -34.5687 -34.5687 -34.5682 -34.5682 -34.5681 -34.5681 -15.9072 -15.9072 -15.9070 -15.9070 -15.8816 -15.8816 -15.8773 -15.8773 -15.8497 -15.8497 -15.8489 -15.8489 -15.8461 -15.8461 -15.8396 -15.8396 -15.8390 -15.8390 -15.8234 -15.8234 -15.5558 -15.5558 -15.5530 -15.5530 -15.5224 -15.5224 -15.5134 -15.5134 -15.5077 -15.5077 -15.5024 -15.5024 -15.4987 -15.4987 -15.4907 -15.4907 -15.4786 -15.4786 -15.4754 -15.4754 -15.4710 -15.4710 -15.4676 -15.4676 -15.4631 -15.4631 -15.4558 -15.4558 -15.4502 -15.4502 -15.4444 -15.4444 -15.4383 -15.4383 -15.4361 -15.4361 -15.4336 -15.4336 -15.4281 -15.4281 -2.3060 -2.3060 -1.9945 -1.9945 -1.9233 -1.9233 -1.8241 -1.8241 -1.6947 -1.6947 -1.6913 -1.6913 3.1800 3.1800 3.4217 3.4217 3.5249 3.5249 3.6884 3.6884 3.8964 3.8964 4.3108 4.3108 4.3866 4.3866 4.5822 4.5822 4.7955 4.7955 4.8656 4.8656 5.0269 5.0269 5.0806 5.0806 5.2651 5.2651 5.2832 5.2832 5.4222 5.4222 5.7881 5.7881 5.9110 5.9110 5.9951 5.9951 7.0397 7.0397 7.1935 7.1935 7.7886 7.7886 7.9323 7.9323 8.0897 8.0897 8.1366 8.1366 8.3777 8.3777 8.4404 8.4404 8.4583 8.4583 8.6716 8.6716 8.6896 8.6896 8.7710 8.7710 8.9213 8.9213 8.9362 8.9362 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 0.9309 0.9309 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 17616 PWs) bands (ev): -34.6112 -34.6112 -34.6112 -34.6112 -34.5917 -34.5917 -34.5917 -34.5917 -34.5738 -34.5738 -34.5701 -34.5701 -34.5693 -34.5693 -34.5693 -34.5693 -34.5677 -34.5677 -34.5677 -34.5677 -15.9306 -15.9306 -15.9305 -15.9305 -15.8756 -15.8756 -15.8748 -15.8748 -15.8513 -15.8513 -15.8512 -15.8512 -15.8475 -15.8475 -15.8316 -15.8316 -15.8295 -15.8295 -15.8253 -15.8253 -15.5745 -15.5745 -15.5736 -15.5736 -15.5271 -15.5271 -15.5269 -15.5269 -15.4971 -15.4971 -15.4915 -15.4915 -15.4822 -15.4822 -15.4811 -15.4811 -15.4741 -15.4741 -15.4670 -15.4670 -15.4646 -15.4646 -15.4641 -15.4641 -15.4568 -15.4568 -15.4529 -15.4529 -15.4518 -15.4518 -15.4427 -15.4427 -15.4406 -15.4406 -15.4376 -15.4376 -15.4262 -15.4262 -15.4213 -15.4213 -2.3038 -2.3038 -2.3034 -2.3034 -2.0903 -2.0903 -1.6525 -1.6525 -1.5216 -1.5216 -1.5216 -1.5216 3.5143 3.5143 3.5404 3.5404 3.6123 3.6123 3.7267 3.7267 3.7591 3.7591 4.2245 4.2245 4.2269 4.2269 4.4256 4.4256 4.5185 4.5185 4.8687 4.8687 4.9943 4.9943 5.0071 5.0071 5.2083 5.2083 5.2979 5.2979 5.3270 5.3270 5.6964 5.6964 6.0803 6.0803 6.0813 6.0813 6.8344 6.8344 7.4584 7.4584 7.4802 7.4802 7.8380 7.8380 8.2245 8.2245 8.3379 8.3379 8.3542 8.3542 8.3641 8.3641 8.5730 8.5730 8.5745 8.5745 8.6022 8.6022 8.8726 8.8726 8.8751 8.8751 9.0846 9.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4285 ( 17640 PWs) bands (ev): -34.6064 -34.6064 -34.6064 -34.6064 -34.5967 -34.5967 -34.5967 -34.5967 -34.5729 -34.5729 -34.5711 -34.5711 -34.5688 -34.5688 -34.5688 -34.5688 -34.5680 -34.5680 -34.5680 -34.5680 -15.9072 -15.9072 -15.9070 -15.9070 -15.8804 -15.8804 -15.8799 -15.8799 -15.8491 -15.8491 -15.8483 -15.8483 -15.8417 -15.8417 -15.8387 -15.8387 -15.8369 -15.8369 -15.8307 -15.8307 -15.5551 -15.5551 -15.5532 -15.5532 -15.5236 -15.5236 -15.5132 -15.5132 -15.5072 -15.5072 -15.5008 -15.5008 -15.4991 -15.4991 -15.4905 -15.4905 -15.4787 -15.4787 -15.4750 -15.4750 -15.4708 -15.4708 -15.4670 -15.4670 -15.4659 -15.4659 -15.4613 -15.4613 -15.4479 -15.4479 -15.4403 -15.4403 -15.4378 -15.4378 -15.4366 -15.4366 -15.4329 -15.4329 -15.4297 -15.4297 -2.1256 -2.1256 -2.1253 -2.1253 -1.9767 -1.9767 -1.7556 -1.7556 -1.7360 -1.7360 -1.7359 -1.7359 3.4209 3.4209 3.4576 3.4576 3.4767 3.4767 3.6831 3.6831 3.7084 3.7084 3.8683 3.8683 4.6563 4.6563 4.7381 4.7381 4.8795 4.8795 4.9225 4.9225 5.0468 5.0468 5.1395 5.1395 5.2549 5.2549 5.3099 5.3099 5.3160 5.3160 5.7989 5.7989 5.8099 5.8099 6.0690 6.0690 6.9965 6.9965 7.3819 7.3819 7.6645 7.6645 7.6715 7.6715 8.2756 8.2756 8.2772 8.2772 8.4316 8.4316 8.4730 8.4730 8.5434 8.5434 8.5455 8.5455 8.6327 8.6327 8.7363 8.7363 8.7497 8.7497 8.9544 8.9546 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0751 ev ! total energy = -871.38428783 Ry Harris-Foulkes estimate = -871.38428783 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -338.33682812 Ry hartree contribution = 196.95503012 Ry xc contribution = -195.21760064 Ry ewald contribution = -534.78461670 Ry smearing contrib. (-TS) = -0.00027249 Ry convergence has been achieved in 13 iterations Writing output data file Ca5Sb3.save init_run : 2.85s CPU 3.05s WALL ( 1 calls) electrons : 125.26s CPU 127.76s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.33s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 110.24s CPU 111.11s WALL ( 14 calls) sum_band : 11.68s CPU 12.52s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.10s WALL ( 14 calls) newd : 3.14s CPU 3.94s WALL ( 14 calls) mix_rho : 0.11s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 174 calls) cegterg : 106.17s CPU 106.95s WALL ( 84 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.65s WALL ( 84 calls) addusdens : 1.06s CPU 1.79s WALL ( 14 calls) Called by *egterg: h_psi : 52.56s CPU 53.26s WALL ( 653 calls) s_psi : 8.86s CPU 8.84s WALL ( 653 calls) g_psi : 0.08s CPU 0.09s WALL ( 563 calls) cdiaghg : 34.02s CPU 34.19s WALL ( 641 calls) cegterg:over : 4.89s CPU 4.89s WALL ( 563 calls) cegterg:upda : 4.17s CPU 4.15s WALL ( 563 calls) cegterg:last : 1.29s CPU 1.29s WALL ( 90 calls) cdiaghg:chol : 1.75s CPU 1.78s WALL ( 641 calls) cdiaghg:inve : 1.47s CPU 1.44s WALL ( 641 calls) cdiaghg:para : 2.70s CPU 2.80s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 38.92s CPU 39.54s WALL ( 653 calls) h_psi:vnl : 13.54s CPU 13.60s WALL ( 653 calls) add_vuspsi : 6.99s CPU 7.04s WALL ( 653 calls) General routines calbec : 8.63s CPU 8.65s WALL ( 737 calls) fft : 0.34s CPU 0.37s WALL ( 428 calls) ffts : 0.10s CPU 0.08s WALL ( 112 calls) fftw : 43.50s CPU 44.17s WALL ( 192048 calls) interpolate : 0.15s CPU 0.16s WALL ( 112 calls) Parallel routines fft_scatter : 23.75s CPU 24.28s WALL ( 192588 calls) PWSCF : 2m12.68s CPU 2m18.41s WALL This run was terminated on: 5:46:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=