Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:48:53 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 1539 1539 234 Max 38 38 11 1544 1544 241 Sum 1345 1345 379 55467 55467 8499 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 573.7859 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.785671 celldm(2)= 1.000000 celldm(3)= 1.403883 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 1.403883 ) 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 0.712310 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.7019417 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7019417 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -0.7019417 ) 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 ) ( -0.7019417 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7019417 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7019417 ) isym = 11 180 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 = 12 180 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 ) 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 ) ( 0.7019417 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7019417 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.7019417 ) 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 ) ( 0.7019417 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7019417 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7019417 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1780775), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3561549), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1780775), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3561549), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1780775), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3561549), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1780775), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3561549), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1780775), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3561549), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1780775), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3561549), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1780775), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3561549), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 55467 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 408, 48) NL pseudopotentials 0.42 Mb ( 204, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1542) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.20 Mb ( 408, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99779, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.0 secs total energy = -449.23368751 Ry Harris-Foulkes estimate = -449.53818531 Ry estimated scf accuracy < 0.43217364 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.3 secs total energy = -448.79357909 Ry Harris-Foulkes estimate = -449.73556312 Ry estimated scf accuracy < 3.80331515 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.3 secs total energy = -449.35558579 Ry Harris-Foulkes estimate = -449.44420927 Ry estimated scf accuracy < 0.46417057 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -449.38173156 Ry Harris-Foulkes estimate = -449.38700025 Ry estimated scf accuracy < 0.02556859 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 4.3 total cpu time spent up to now is 16.3 secs total energy = -449.39069967 Ry Harris-Foulkes estimate = -449.39116105 Ry estimated scf accuracy < 0.00451716 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 1.4 total cpu time spent up to now is 18.3 secs total energy = -449.39055267 Ry Harris-Foulkes estimate = -449.39085133 Ry estimated scf accuracy < 0.00239344 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 1.8 total cpu time spent up to now is 20.4 secs total energy = -449.39050235 Ry Harris-Foulkes estimate = -449.39064794 Ry estimated scf accuracy < 0.00052521 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 3.7 total cpu time spent up to now is 23.1 secs total energy = -449.39062847 Ry Harris-Foulkes estimate = -449.39066368 Ry estimated scf accuracy < 0.00019948 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-07, avg # of iterations = 1.8 total cpu time spent up to now is 25.2 secs total energy = -449.39063713 Ry Harris-Foulkes estimate = -449.39064052 Ry estimated scf accuracy < 0.00001824 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 4.3 total cpu time spent up to now is 27.9 secs total energy = -449.39064167 Ry Harris-Foulkes estimate = -449.39064190 Ry estimated scf accuracy < 0.00000124 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.4 total cpu time spent up to now is 30.2 secs total energy = -449.39064176 Ry Harris-Foulkes estimate = -449.39064179 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6895 PWs) bands (ev): -68.8033 -68.8033 -68.7909 -68.7909 -38.6084 -38.6084 -38.5767 -38.5767 -37.4705 -37.4705 -37.4213 -37.4213 -37.3034 -37.3034 -37.2942 -37.2942 -1.6957 -1.6957 1.1701 1.1701 4.4929 4.4929 6.8196 6.8196 7.0087 7.0087 7.8569 7.8569 8.5553 8.5553 8.5576 8.5576 8.9885 8.9885 9.0512 9.0512 9.6740 9.6740 9.7131 9.7131 10.1569 10.1569 10.7462 10.7462 10.9367 10.9367 12.9837 12.9837 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 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 0.1781 ( 6895 PWs) bands (ev): -68.8020 -68.8020 -68.7924 -68.7924 -38.6036 -38.6036 -38.5811 -38.5811 -37.4636 -37.4636 -37.4288 -37.4288 -37.3021 -37.3021 -37.2955 -37.2955 -1.4378 -1.4378 0.4095 0.4095 5.5901 5.5901 7.0237 7.0237 7.2014 7.2014 7.9624 7.9624 8.4124 8.4124 8.5145 8.5145 8.6854 8.6854 8.6888 8.6888 9.3802 9.3802 9.3983 9.3983 10.4374 10.4374 10.8103 10.8103 11.3799 11.3799 11.4866 11.4866 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 0.9998 0.9998 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3562 ( 6968 PWs) bands (ev): -68.8023 -68.8023 -68.8023 -68.8023 -38.5922 -38.5922 -38.5922 -38.5922 -37.4466 -37.4466 -37.4466 -37.4466 -37.2990 -37.2990 -37.2990 -37.2990 -0.6912 -0.6912 -0.6912 -0.6912 7.3572 7.3572 7.3572 7.3572 7.6411 7.6411 7.6411 7.6411 7.7355 7.7355 7.7355 7.7355 8.9875 8.9875 8.9875 8.9875 8.9882 8.9882 8.9882 8.9882 9.9284 9.9284 9.9284 9.9284 12.1556 12.1556 12.1556 12.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6923 PWs) bands (ev): -68.8042 -68.8042 -68.7943 -68.7943 -38.6086 -38.6086 -38.5769 -38.5769 -37.4707 -37.4707 -37.4214 -37.4214 -37.3039 -37.3039 -37.2945 -37.2945 -1.4072 -1.4072 1.1874 1.1874 4.8337 4.8337 6.6743 6.6743 6.9968 6.9968 7.5013 7.5013 8.1349 8.1349 8.2914 8.2914 8.6319 8.6319 9.1089 9.1089 9.5658 9.5658 9.6742 9.6742 9.7094 9.7094 10.1969 10.1969 10.8035 10.8035 11.8143 11.8143 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1781 ( 6924 PWs) bands (ev): -68.8036 -68.8036 -68.7953 -68.7953 -38.6037 -38.6037 -38.5813 -38.5813 -37.4637 -37.4637 -37.4290 -37.4290 -37.3026 -37.3026 -37.2959 -37.2959 -1.1601 -1.1601 0.5509 0.5509 5.5509 5.5509 7.0124 7.0124 7.2083 7.2083 7.3973 7.3973 7.9553 7.9553 8.1526 8.1526 8.6120 8.6120 8.9147 8.9147 9.3198 9.3198 9.3930 9.3930 10.2403 10.2403 10.5260 10.5260 10.8739 10.8739 11.3240 11.3240 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3562 ( 6912 PWs) bands (ev): -68.7986 -68.7986 -68.7986 -68.7986 -38.5923 -38.5923 -38.5923 -38.5923 -37.4466 -37.4466 -37.4466 -37.4466 -37.2992 -37.2992 -37.2992 -37.2992 -0.4530 -0.4530 -0.4530 -0.4530 6.5932 6.5932 6.5932 6.5932 7.5918 7.5918 7.5918 7.5918 7.8893 7.8893 7.8893 7.8893 8.9256 8.9256 8.9256 8.9256 9.0644 9.0644 9.0644 9.0644 10.3194 10.3194 10.3194 10.3194 11.2458 11.2458 11.2458 11.2458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6943 PWs) bands (ev): -68.8045 -68.8045 -68.7971 -68.7971 -38.6088 -38.6088 -38.5773 -38.5773 -37.4708 -37.4708 -37.4217 -37.4217 -37.3048 -37.3048 -37.2952 -37.2952 -0.6130 -0.6130 1.0920 1.0920 5.4389 5.4389 5.8165 5.8165 6.8626 6.8626 7.0977 7.0977 7.8369 7.8369 7.9450 7.9450 8.0171 8.0171 9.2011 9.2011 9.2891 9.2891 9.5539 9.5539 9.6052 9.6052 9.7233 9.7233 10.2346 10.2346 10.8258 10.8258 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 0.0152 0.0152 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1781 ( 6937 PWs) bands (ev): -68.8030 -68.8030 -68.7978 -68.7978 -38.6039 -38.6039 -38.5817 -38.5817 -37.4639 -37.4639 -37.4292 -37.4292 -37.3034 -37.3034 -37.2966 -37.2966 -0.4095 -0.4095 0.7880 0.7880 5.0956 5.0956 5.9181 5.9181 7.1466 7.1466 7.3243 7.3243 7.7775 7.7775 7.8680 7.8680 8.3547 8.3547 9.1403 9.1403 9.1939 9.1939 9.4231 9.4231 9.6206 9.6206 10.0444 10.0444 10.2495 10.2495 10.7795 10.7795 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 0.9957 0.9957 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3562 ( 6924 PWs) bands (ev): -68.7995 -68.7995 -68.7995 -68.7995 -38.5925 -38.5925 -38.5925 -38.5925 -37.4468 -37.4468 -37.4468 -37.4468 -37.3000 -37.3000 -37.3000 -37.3000 0.1381 0.1381 0.1381 0.1381 5.3361 5.3361 5.3361 5.3361 7.4608 7.4608 7.4608 7.4608 7.8905 7.8905 7.8905 7.8905 8.8426 8.8426 8.8426 8.8426 9.2411 9.2411 9.2411 9.2411 9.7854 9.7854 9.7854 9.7854 11.1624 11.1624 11.1624 11.1624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6948 PWs) bands (ev): -68.8045 -68.8045 -68.7977 -68.7977 -38.6089 -38.6089 -38.5775 -38.5775 -37.4709 -37.4709 -37.4218 -37.4218 -37.3053 -37.3053 -37.2955 -37.2955 0.2132 0.2132 0.6671 0.6671 4.6476 4.6476 6.7245 6.7245 6.9952 6.9952 7.1456 7.1456 7.1693 7.1693 7.8176 7.8176 7.8417 7.8417 9.0789 9.0789 9.2253 9.2253 9.3968 9.3968 9.4906 9.4906 9.6624 9.6624 9.7468 9.7468 10.4903 10.4903 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 0.9994 0.9994 0.6172 0.6172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1781 ( 6946 PWs) bands (ev): -68.8040 -68.8040 -68.7981 -68.7981 -38.6040 -38.6040 -38.5818 -38.5818 -37.4640 -37.4640 -37.4293 -37.4293 -37.3039 -37.3039 -37.2969 -37.2969 0.3182 0.3182 0.6585 0.6585 4.4899 4.4899 5.5572 5.5572 7.1967 7.1967 7.2783 7.2783 7.6741 7.6741 7.9123 7.9123 8.2631 8.2631 9.1516 9.1516 9.2808 9.2808 9.3934 9.3934 9.4516 9.4516 9.5740 9.5740 9.9556 9.9556 10.9034 10.9034 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 0.9995 0.9995 0.9660 0.9660 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3562 ( 6920 PWs) bands (ev): -68.7991 -68.7991 -68.7991 -68.7991 -38.5927 -38.5927 -38.5927 -38.5927 -37.4469 -37.4469 -37.4469 -37.4469 -37.3004 -37.3004 -37.3004 -37.3004 0.5368 0.5368 0.5368 0.5368 4.6523 4.6523 4.6523 4.6523 7.3902 7.3902 7.3902 7.3902 7.8015 7.8015 7.8015 7.8015 8.9389 8.9389 8.9389 8.9389 9.3502 9.3502 9.3502 9.3502 9.4011 9.4011 9.4011 9.4011 10.8554 10.8554 10.8554 10.8554 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 0.9991 0.9991 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6937 PWs) bands (ev): -68.8045 -68.8045 -68.7961 -68.7961 -38.6087 -38.6087 -38.5772 -38.5772 -37.4708 -37.4708 -37.4216 -37.4216 -37.3046 -37.3046 -37.2951 -37.2951 -0.8637 -0.8637 1.1637 1.1637 5.4765 5.4765 6.3231 6.3231 6.4401 6.4401 6.9313 6.9313 7.7145 7.7145 8.1311 8.1311 8.2314 8.2314 9.2563 9.2563 9.2675 9.2675 9.6280 9.6280 9.7016 9.7016 9.8351 9.8351 10.5353 10.5353 11.8034 11.8035 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1781 ( 6940 PWs) bands (ev): -68.8029 -68.8029 -68.7982 -68.7982 -38.6039 -38.6039 -38.5816 -38.5816 -37.4639 -37.4639 -37.4291 -37.4291 -37.3032 -37.3032 -37.2964 -37.2964 -0.6431 -0.6431 0.7504 0.7504 5.4323 5.4323 6.2504 6.2504 6.9103 6.9103 7.2429 7.2429 7.6518 7.6518 7.9035 7.9035 8.6205 8.6205 9.0338 9.0338 9.2540 9.2540 9.4037 9.4037 9.7015 9.7015 10.1957 10.1957 10.5050 10.5050 11.1168 11.1168 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3562 ( 6932 PWs) bands (ev): -68.8001 -68.8001 -68.8001 -68.8001 -38.5925 -38.5925 -38.5925 -38.5925 -37.4468 -37.4468 -37.4467 -37.4467 -37.2999 -37.2999 -37.2998 -37.2998 -0.0335 -0.0335 -0.0324 -0.0324 5.7791 5.7791 5.7911 5.7911 7.2473 7.2473 7.2963 7.2963 7.9280 7.9280 7.9441 7.9441 8.8907 8.8907 8.9144 8.9144 9.1594 9.1594 9.1732 9.1732 10.0945 10.0945 10.1557 10.1557 10.4776 10.4776 10.4881 10.4881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6941 PWs) bands (ev): -68.8051 -68.8051 -68.7962 -68.7962 -38.6088 -38.6088 -38.5775 -38.5775 -37.4709 -37.4709 -37.4218 -37.4218 -37.3053 -37.3053 -37.2955 -37.2955 0.0294 0.0294 0.9123 0.9123 4.8847 4.8847 6.2922 6.2922 6.5998 6.5998 6.7317 6.7317 7.4920 7.4920 7.6613 7.6613 8.3417 8.3417 9.1860 9.1860 9.4158 9.4158 9.4616 9.4616 9.6148 9.6148 9.7132 9.7132 9.8657 9.8657 10.8837 10.8837 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 0.9975 0.9975 0.9318 0.9318 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1781 ( 6937 PWs) bands (ev): -68.8026 -68.8026 -68.7981 -68.7981 -38.6040 -38.6040 -38.5818 -38.5818 -37.4640 -37.4640 -37.4292 -37.4292 -37.3038 -37.3038 -37.2969 -37.2969 0.1714 0.1714 0.8124 0.8124 4.8480 4.8480 5.6104 5.6104 6.4683 6.4683 7.1453 7.1453 7.6107 7.6107 7.8455 7.8455 8.5405 8.5405 9.1501 9.1501 9.2482 9.2482 9.4966 9.4966 9.5217 9.5217 9.6926 9.6926 9.9117 9.9117 10.8725 10.8725 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 0.5104 0.5104 0.1416 0.1416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3562 ( 6948 PWs) bands (ev): -68.8011 -68.8011 -68.8011 -68.8011 -38.5927 -38.5927 -38.5927 -38.5927 -37.4469 -37.4469 -37.4469 -37.4469 -37.3005 -37.3005 -37.3003 -37.3003 0.5088 0.5088 0.5121 0.5121 5.0061 5.0061 5.0163 5.0163 6.7149 6.7149 6.7923 6.7923 7.8657 7.8657 7.9129 7.9129 8.9232 8.9232 8.9309 8.9309 9.3308 9.3308 9.3574 9.3574 9.4632 9.4632 9.4718 9.4718 10.2811 10.2811 10.2914 10.2914 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 0.9240 0.9240 0.8659 0.8659 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6969 PWs) bands (ev): -68.8044 -68.8044 -68.8010 -68.8010 -38.6090 -38.6090 -38.5776 -38.5776 -37.4710 -37.4710 -37.4219 -37.4219 -37.3054 -37.3054 -37.2958 -37.2958 0.6350 0.6350 0.6379 0.6379 4.5254 4.5254 6.0098 6.0098 6.2253 6.2253 7.2610 7.2610 7.2941 7.2941 7.8960 7.8960 8.4378 8.4378 9.2470 9.2470 9.3367 9.3367 9.3931 9.3931 9.6292 9.6292 9.6664 9.6664 10.3187 10.3187 10.3749 10.3749 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 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1781 ( 6903 PWs) bands (ev): -68.8005 -68.8005 -68.7953 -68.7953 -38.6040 -38.6040 -38.5819 -38.5819 -37.4639 -37.4639 -37.4292 -37.4292 -37.3040 -37.3040 -37.2970 -37.2970 0.6713 0.6713 0.6756 0.6756 4.8349 4.8349 5.6020 5.6020 5.7763 5.7763 7.0115 7.0115 7.6279 7.6279 7.6746 7.6746 8.6100 8.6100 9.2080 9.2080 9.2533 9.2533 9.3741 9.3741 9.6748 9.6748 9.6761 9.6761 10.0542 10.0542 10.1107 10.1107 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3562 ( 6930 PWs) bands (ev): -68.7997 -68.7997 -68.7997 -68.7997 -38.5928 -38.5928 -38.5927 -38.5927 -37.4470 -37.4470 -37.4469 -37.4469 -37.3007 -37.3007 -37.3005 -37.3005 0.7089 0.7089 0.7147 0.7147 5.2983 5.2983 5.4168 5.4168 5.6648 5.6648 5.8540 5.8540 7.8508 7.8508 7.9011 7.9011 8.9974 8.9974 9.0045 9.0045 9.1193 9.1193 9.1372 9.1372 9.7610 9.7610 9.7972 9.7972 9.8577 9.8577 9.9119 9.9119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4971 ev ! total energy = -449.39064179 Ry Harris-Foulkes estimate = -449.39064180 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -296.45206116 Ry hartree contribution = 160.93121606 Ry xc contribution = -69.74404549 Ry ewald contribution = -244.12516838 Ry smearing contrib. (-TS) = -0.00058282 Ry convergence has been achieved in 12 iterations Writing output data file MnSb.save init_run : 0.89s CPU 0.98s WALL ( 1 calls) electrons : 30.29s CPU 30.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 25.52s CPU 25.88s WALL ( 12 calls) sum_band : 4.04s CPU 4.11s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 0.69s CPU 0.70s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 525 calls) cegterg : 23.56s CPU 23.84s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.54s WALL ( 252 calls) addusdens : 0.26s CPU 0.27s WALL ( 12 calls) Called by *egterg: h_psi : 16.05s CPU 16.29s WALL ( 1038 calls) s_psi : 0.70s CPU 0.70s WALL ( 1038 calls) g_psi : 0.05s CPU 0.04s WALL ( 765 calls) cdiaghg : 4.72s CPU 4.79s WALL ( 1017 calls) cegterg:over : 0.77s CPU 0.75s WALL ( 765 calls) cegterg:upda : 0.79s CPU 0.77s WALL ( 765 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 252 calls) cdiaghg:chol : 0.28s CPU 0.29s WALL ( 1017 calls) cdiaghg:inve : 0.19s CPU 0.16s WALL ( 1017 calls) cdiaghg:para : 0.26s CPU 0.26s WALL ( 2034 calls) Called by h_psi: h_psi:vloc : 13.86s CPU 14.05s WALL ( 1038 calls) h_psi:vnl : 2.12s CPU 2.17s WALL ( 1038 calls) add_vuspsi : 1.06s CPU 1.09s WALL ( 1038 calls) General routines calbec : 1.36s CPU 1.42s WALL ( 1290 calls) fft : 0.05s CPU 0.06s WALL ( 243 calls) fftw : 15.80s CPU 15.97s WALL ( 148336 calls) Parallel routines fft_scatter : 5.33s CPU 5.45s WALL ( 148579 calls) PWSCF : 33.47s CPU 34.71s WALL This run was terminated on: 20:49:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=