Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:44:24 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 5 2464 1107 157 Max 35 21 6 2473 1129 168 Sum 2491 1483 409 177629 80429 11695 bravais-lattice index = 14 lattice parameter (alat) = 11.3856 a.u. unit-cell volume = 2268.5106 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.385599 celldm(2)= 1.000000 celldm(3)= 1.774772 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 1.774772 ) 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 0.563453 ) 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 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 K 9.00 39.09830 K( 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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 ) ( 0.8873859 ) 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= 8 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 0.1878176), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1878176), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1878176), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1878176), wk = 0.2500000 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 = 0.2500000 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 Dense grid: 177629 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 80429 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 300, 76) NL pseudopotentials 0.62 Mb ( 150, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2467) G-vector shells 0.01 Mb ( 1198) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 300, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.88583, renormalised to 64.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 3.5 total cpu time spent up to now is 9.1 secs total energy = -392.49835725 Ry Harris-Foulkes estimate = -392.85565240 Ry estimated scf accuracy < 0.53393186 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 3.6 total cpu time spent up to now is 12.0 secs total energy = -392.61830319 Ry Harris-Foulkes estimate = -392.81867640 Ry estimated scf accuracy < 0.40401337 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 14.5 secs total energy = -392.70319114 Ry Harris-Foulkes estimate = -392.70368824 Ry estimated scf accuracy < 0.00491340 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 7.4 total cpu time spent up to now is 18.1 secs total energy = -392.70465503 Ry Harris-Foulkes estimate = -392.70478453 Ry estimated scf accuracy < 0.00024301 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-07, avg # of iterations = 4.5 total cpu time spent up to now is 21.2 secs total energy = -392.70468770 Ry Harris-Foulkes estimate = -392.70469501 Ry estimated scf accuracy < 0.00001685 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 3.1 total cpu time spent up to now is 24.3 secs total energy = -392.70469313 Ry Harris-Foulkes estimate = -392.70469336 Ry estimated scf accuracy < 0.00000137 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.5 total cpu time spent up to now is 26.8 secs total energy = -392.70469336 Ry Harris-Foulkes estimate = -392.70469336 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.5 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10067 PWs) bands (ev): -27.5060 -27.5060 -27.4851 -27.4851 -27.4844 -27.4844 -27.4635 -27.4635 -27.1911 -27.1911 -27.1908 -27.1908 -11.2389 -11.2389 -11.2149 -11.2149 -11.1818 -11.1818 -11.1356 -11.1356 -10.9932 -10.9932 -10.9911 -10.9911 -10.9533 -10.9533 -10.9289 -10.9289 -10.9101 -10.9101 -10.9002 -10.9002 -10.8972 -10.8972 -10.8529 -10.8529 -10.8430 -10.8430 -10.8085 -10.8085 -10.6558 -10.6558 -10.6411 -10.6411 -10.5795 -10.5795 -10.5723 -10.5723 -3.8542 -3.8542 -3.7298 -3.7298 2.1800 2.1800 2.9202 2.9202 3.1353 3.1353 3.3268 3.3268 3.3909 3.3909 3.4201 3.4201 3.7807 3.7807 5.6709 5.6710 6.4235 6.4235 6.5539 6.8952 6.8952 6.9103 6.9103 7.0339 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 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 0.1878 ( 10061 PWs) bands (ev): -27.5032 -27.5032 -27.4954 -27.4954 -27.4741 -27.4741 -27.4663 -27.4663 -27.1910 -27.1910 -27.1909 -27.1909 -11.2344 -11.2344 -11.2234 -11.2234 -11.1687 -11.1687 -11.1469 -11.1469 -10.9860 -10.9860 -10.9757 -10.9757 -10.9675 -10.9675 -10.9455 -10.9455 -10.9066 -10.9066 -10.9002 -10.9002 -10.8842 -10.8842 -10.8621 -10.8621 -10.8324 -10.8324 -10.8157 -10.8157 -10.6524 -10.6524 -10.6451 -10.6451 -10.5776 -10.5776 -10.5740 -10.5740 -3.8222 -3.8222 -3.7599 -3.7599 2.3086 2.3086 2.6874 2.6874 3.1198 3.1198 3.1206 3.1206 3.3497 3.3497 3.3964 3.3964 4.4883 4.4883 5.4026 5.4026 6.2403 6.2403 6.7314 6.7315 6.8381 6.8386 6.8518 6.8521 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 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 ( 10084 PWs) bands (ev): -27.5030 -27.5030 -27.4869 -27.4869 -27.4823 -27.4823 -27.4663 -27.4663 -27.1913 -27.1913 -27.1912 -27.1912 -11.2375 -11.2375 -11.2136 -11.2136 -11.1931 -11.1931 -11.1524 -11.1524 -10.9999 -10.9999 -10.9944 -10.9944 -10.9747 -10.9747 -10.9491 -10.9491 -10.9127 -10.9127 -10.8888 -10.8888 -10.8787 -10.8787 -10.8467 -10.8467 -10.8238 -10.8238 -10.8021 -10.8021 -10.6496 -10.6496 -10.6451 -10.6451 -10.5799 -10.5799 -10.5768 -10.5768 -3.7747 -3.7747 -3.6858 -3.6858 2.3806 2.3806 2.5010 2.5010 2.7890 2.7890 3.1324 3.1324 3.3262 3.3262 3.3911 3.3911 4.7850 4.7850 5.5071 5.5071 5.9790 5.9790 6.6469 6.6469 6.7553 6.7556 6.8630 6.8630 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 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 0.1878 ( 10064 PWs) bands (ev): -27.5005 -27.5005 -27.4940 -27.4940 -27.4752 -27.4752 -27.4686 -27.4686 -27.1913 -27.1913 -27.1912 -27.1912 -11.2330 -11.2330 -11.2224 -11.2224 -11.1802 -11.1802 -11.1612 -11.1612 -11.0008 -11.0008 -10.9893 -10.9893 -10.9739 -10.9739 -10.9557 -10.9557 -10.9090 -10.9090 -10.8954 -10.8954 -10.8681 -10.8681 -10.8501 -10.8501 -10.8202 -10.8202 -10.8086 -10.8086 -10.6485 -10.6485 -10.6463 -10.6463 -10.5789 -10.5789 -10.5774 -10.5774 -3.7511 -3.7511 -3.7067 -3.7067 2.3549 2.3549 2.4294 2.4294 2.9216 2.9216 3.0864 3.0864 3.3242 3.3242 3.3516 3.3516 4.9692 4.9692 5.3243 5.3243 6.2131 6.2132 6.5891 6.5892 6.6473 6.6474 6.7537 6.7537 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 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 ( 10028 PWs) bands (ev): -27.4981 -27.4981 -27.4909 -27.4909 -27.4778 -27.4778 -27.4706 -27.4706 -27.1916 -27.1916 -27.1914 -27.1914 -11.2310 -11.2310 -11.2238 -11.2238 -11.1985 -11.1985 -11.1650 -11.1650 -11.0218 -11.0218 -11.0026 -11.0026 -10.9777 -10.9777 -10.9479 -10.9479 -10.9263 -10.9263 -10.8854 -10.8854 -10.8488 -10.8488 -10.8460 -10.8460 -10.8089 -10.8089 -10.8026 -10.8026 -10.6464 -10.6464 -10.6459 -10.6459 -10.5820 -10.5820 -10.5778 -10.5778 -3.6845 -3.6845 -3.6517 -3.6517 2.2777 2.2777 2.3671 2.3671 2.8034 2.8034 3.0841 3.0841 3.3360 3.3360 3.3769 3.3769 5.0524 5.0524 5.1907 5.1907 5.7854 5.7854 6.3750 6.3750 6.4065 6.4065 6.6016 6.6016 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 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 0.1878 ( 10066 PWs) bands (ev): -27.4967 -27.4967 -27.4933 -27.4933 -27.4755 -27.4755 -27.4721 -27.4721 -27.1916 -27.1916 -27.1915 -27.1915 -11.2288 -11.2288 -11.2251 -11.2251 -11.1903 -11.1903 -11.1735 -11.1735 -11.0187 -11.0187 -11.0011 -11.0011 -10.9832 -10.9832 -10.9628 -10.9628 -10.9043 -10.9043 -10.8881 -10.8881 -10.8518 -10.8518 -10.8458 -10.8458 -10.8089 -10.8089 -10.8045 -10.8045 -10.6464 -10.6464 -10.6461 -10.6461 -10.5808 -10.5808 -10.5787 -10.5787 -3.6746 -3.6746 -3.6582 -3.6582 2.2275 2.2275 2.2782 2.2782 2.9532 2.9532 3.0979 3.0979 3.3466 3.3466 3.3869 3.3869 4.9164 4.9164 5.1059 5.1059 6.0399 6.0399 6.2511 6.2511 6.5996 6.5996 6.8315 6.8317 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 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 ( 10058 PWs) bands (ev): -27.4981 -27.4981 -27.4909 -27.4909 -27.4779 -27.4779 -27.4707 -27.4707 -27.1916 -27.1916 -27.1914 -27.1914 -11.2338 -11.2338 -11.2235 -11.2235 -11.1913 -11.1913 -11.1687 -11.1687 -11.0452 -11.0452 -10.9807 -10.9807 -10.9672 -10.9672 -10.9429 -10.9429 -10.9213 -10.9213 -10.9108 -10.9108 -10.8620 -10.8620 -10.8271 -10.8271 -10.8158 -10.8158 -10.7956 -10.7956 -10.6523 -10.6523 -10.6394 -10.6394 -10.5822 -10.5822 -10.5788 -10.5788 -3.6876 -3.6876 -3.6504 -3.6504 2.3919 2.3919 2.5150 2.5150 2.8227 2.8227 2.9801 2.9801 3.0699 3.0699 3.2504 3.2504 5.1937 5.1937 5.3435 5.3435 6.0957 6.0957 6.1220 6.1220 6.4006 6.4006 6.6386 6.6386 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 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 0.1878 ( 10049 PWs) bands (ev): -27.4967 -27.4967 -27.4933 -27.4933 -27.4755 -27.4755 -27.4721 -27.4721 -27.1916 -27.1916 -27.1915 -27.1915 -11.2303 -11.2303 -11.2232 -11.2232 -11.1877 -11.1877 -11.1757 -11.1757 -11.0355 -11.0355 -11.0046 -11.0046 -10.9647 -10.9647 -10.9402 -10.9402 -10.9217 -10.9217 -10.8939 -10.8939 -10.8593 -10.8593 -10.8387 -10.8387 -10.8155 -10.8155 -10.7953 -10.7953 -10.6521 -10.6521 -10.6395 -10.6395 -10.5820 -10.5820 -10.5788 -10.5788 -3.6766 -3.6766 -3.6580 -3.6580 2.3625 2.3625 2.3938 2.3938 2.8589 2.8589 2.9361 2.9361 3.2001 3.2001 3.3481 3.3481 5.1548 5.1548 5.2232 5.2232 5.8753 5.8753 6.0983 6.0983 6.7149 6.7150 6.8051 6.8051 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 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 3.6079 ev ! total energy = -392.70469339 Ry Harris-Foulkes estimate = -392.70469339 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -171.21414777 Ry hartree contribution = 99.11389545 Ry xc contribution = -92.06044214 Ry ewald contribution = -228.54399893 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K3Sb.save init_run : 1.40s CPU 1.52s WALL ( 1 calls) electrons : 25.73s CPU 26.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.08s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 20.78s CPU 21.00s WALL ( 9 calls) sum_band : 3.80s CPU 3.82s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.11s CPU 1.14s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 152 calls) cegterg : 19.93s CPU 20.11s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 72 calls) addusdens : 0.63s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 13.17s CPU 13.34s WALL ( 371 calls) s_psi : 1.21s CPU 1.21s WALL ( 371 calls) g_psi : 0.00s CPU 0.02s WALL ( 291 calls) cdiaghg : 4.95s CPU 4.92s WALL ( 355 calls) cegterg:over : 0.58s CPU 0.59s WALL ( 291 calls) cegterg:upda : 0.41s CPU 0.42s WALL ( 291 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 72 calls) cdiaghg:chol : 0.24s CPU 0.22s WALL ( 355 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 355 calls) cdiaghg:para : 0.28s CPU 0.28s WALL ( 710 calls) Called by h_psi: h_psi:vloc : 11.21s CPU 11.43s WALL ( 371 calls) h_psi:vnl : 1.92s CPU 1.89s WALL ( 371 calls) add_vuspsi : 1.05s CPU 1.01s WALL ( 371 calls) General routines calbec : 1.20s CPU 1.19s WALL ( 443 calls) fft : 0.14s CPU 0.16s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 12.68s CPU 12.87s WALL ( 70324 calls) interpolate : 0.06s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 7.96s CPU 8.01s WALL ( 70669 calls) PWSCF : 30.29s CPU 31.99s WALL This run was terminated on: 5:44:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=