Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:11:55 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 40 11 2250 1007 155 Max 69 41 12 2253 1026 159 Sum 2479 1459 421 81043 36661 5673 bravais-lattice index = 14 lattice parameter (alat) = 11.3487 a.u. unit-cell volume = 1033.5224 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 11.348670 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 81043 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.28 Mb ( 136, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2253) G-vector shells 0.00 Mb ( 557) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.17 Mb ( 136, 2, 40) 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 31.94292, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 46.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.72E-04, avg # of iterations = 2.7 total cpu time spent up to now is 6.9 secs total energy = -196.26013467 Ry Harris-Foulkes estimate = -196.40424412 Ry estimated scf accuracy < 0.21136971 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 5.4 total cpu time spent up to now is 9.2 secs total energy = -196.31282154 Ry Harris-Foulkes estimate = -196.38952853 Ry estimated scf accuracy < 0.15260192 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.3 secs total energy = -196.34431128 Ry Harris-Foulkes estimate = -196.34441282 Ry estimated scf accuracy < 0.00134926 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 9.1 total cpu time spent up to now is 14.9 secs total energy = -196.34485980 Ry Harris-Foulkes estimate = -196.34489591 Ry estimated scf accuracy < 0.00007387 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.4 total cpu time spent up to now is 16.7 secs total energy = -196.34486983 Ry Harris-Foulkes estimate = -196.34487183 Ry estimated scf accuracy < 0.00000423 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.1 total cpu time spent up to now is 19.0 secs total energy = -196.34487158 Ry Harris-Foulkes estimate = -196.34487209 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 20.7 secs total energy = -196.34487162 Ry Harris-Foulkes estimate = -196.34487170 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 22.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -27.6051 -27.6051 -26.6029 -26.6029 -26.5884 -26.5884 -11.2911 -11.2911 -11.0269 -11.0269 -11.0269 -11.0269 -10.3381 -10.3381 -10.2454 -10.2454 -10.0765 -10.0765 -10.0765 -10.0765 -9.9786 -9.9786 -9.9786 -9.9786 -3.2545 -3.2545 3.6203 3.6203 4.0681 4.0681 4.0681 4.0681 4.6802 4.6802 6.8153 6.8154 6.8154 7.6162 7.6166 7.6432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4609 PWs) bands (ev): -27.6047 -27.6047 -26.6018 -26.6018 -26.5899 -26.5899 -11.2924 -11.2924 -11.0310 -11.0310 -11.0298 -11.0298 -10.3245 -10.3245 -10.2577 -10.2577 -10.0666 -10.0666 -10.0633 -10.0633 -9.9958 -9.9958 -9.9862 -9.9862 -3.1924 -3.1924 3.1849 3.1849 3.7749 3.7749 4.0273 4.0273 5.6730 5.6730 7.0117 7.0117 7.0189 7.0189 7.4737 7.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4558 PWs) bands (ev): -27.6039 -27.6039 -26.5984 -26.5984 -26.5938 -26.5938 -11.2945 -11.2945 -11.0370 -11.0370 -11.0343 -11.0343 -10.3046 -10.3046 -10.2745 -10.2745 -10.0445 -10.0445 -10.0432 -10.0432 -10.0234 -10.0234 -10.0045 -10.0045 -3.0924 -3.0924 2.7353 2.7353 3.7009 3.7009 3.9700 3.9700 6.3183 6.3183 7.3364 7.3364 7.3529 7.3529 7.6524 7.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4609 PWs) bands (ev): -27.6047 -27.6047 -26.6018 -26.6018 -26.5899 -26.5899 -11.2924 -11.2924 -11.0310 -11.0310 -11.0298 -11.0298 -10.3245 -10.3245 -10.2577 -10.2577 -10.0666 -10.0666 -10.0633 -10.0633 -9.9958 -9.9958 -9.9862 -9.9862 -3.1924 -3.1924 3.1849 3.1849 3.7749 3.7749 4.0273 4.0273 5.6730 5.6730 7.0117 7.0117 7.0188 7.0189 7.4737 7.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4588 PWs) bands (ev): -27.6045 -27.6045 -26.6016 -26.6016 -26.5902 -26.5902 -11.2929 -11.2929 -11.0361 -11.0361 -11.0270 -11.0270 -10.3201 -10.3201 -10.2636 -10.2636 -10.0718 -10.0718 -10.0504 -10.0504 -10.0085 -10.0085 -9.9790 -9.9790 -3.1747 -3.1747 3.0989 3.0989 3.7820 3.7820 4.0396 4.0396 5.7875 5.7875 6.9745 6.9745 7.0098 7.0098 7.1036 7.1037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4577 PWs) bands (ev): -27.6039 -27.6039 -26.5995 -26.5995 -26.5928 -26.5928 -11.2948 -11.2948 -11.0424 -11.0424 -11.0302 -11.0302 -10.3029 -10.3029 -10.2816 -10.2816 -10.0623 -10.0623 -10.0347 -10.0347 -10.0234 -10.0234 -9.9881 -9.9881 -3.0933 -3.0933 2.8649 2.8649 3.6489 3.6489 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2827 7.2827 7.4593 7.4593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4568 PWs) bands (ev): -27.6037 -27.6037 -26.5967 -26.5967 -26.5958 -26.5958 -11.2954 -11.2954 -11.0408 -11.0408 -11.0353 -11.0353 -10.3007 -10.3007 -10.2823 -10.2823 -10.0526 -10.0526 -10.0463 -10.0463 -10.0117 -10.0117 -9.9996 -9.9996 -3.0612 -3.0612 2.8543 2.8543 3.4918 3.4918 3.8704 3.8704 6.4435 6.4435 6.8896 6.8896 7.5889 7.5889 7.8738 7.8738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4605 PWs) bands (ev): -27.6042 -27.6042 -26.6001 -26.6001 -26.5921 -26.5921 -11.2940 -11.2940 -11.0360 -11.0360 -11.0329 -11.0329 -10.3093 -10.3093 -10.2728 -10.2728 -10.0619 -10.0619 -10.0387 -10.0387 -10.0222 -10.0222 -9.9890 -9.9890 -3.1215 -3.1215 2.9410 2.9410 3.6475 3.6475 3.9229 3.9229 6.3847 6.3847 7.0071 7.0071 7.2978 7.2978 7.3175 7.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4558 PWs) bands (ev): -27.6039 -27.6039 -26.5984 -26.5984 -26.5938 -26.5938 -11.2945 -11.2945 -11.0370 -11.0370 -11.0343 -11.0343 -10.3046 -10.3046 -10.2745 -10.2745 -10.0445 -10.0445 -10.0432 -10.0432 -10.0234 -10.0234 -10.0045 -10.0045 -3.0924 -3.0924 2.7353 2.7353 3.7009 3.7009 3.9700 3.9700 6.3183 6.3183 7.3364 7.3364 7.3529 7.3529 7.6524 7.6524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4577 PWs) bands (ev): -27.6039 -27.6039 -26.5995 -26.5995 -26.5928 -26.5928 -11.2948 -11.2948 -11.0424 -11.0424 -11.0302 -11.0302 -10.3029 -10.3029 -10.2816 -10.2816 -10.0623 -10.0623 -10.0347 -10.0347 -10.0234 -10.0234 -9.9881 -9.9881 -3.0933 -3.0933 2.8649 2.8649 3.6489 3.6489 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2827 7.2827 7.4593 7.4593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4568 PWs) bands (ev): -27.6036 -27.6036 -26.5995 -26.5995 -26.5930 -26.5930 -11.2961 -11.2961 -11.0510 -11.0510 -11.0265 -11.0265 -10.3000 -10.3000 -10.2925 -10.2925 -10.0647 -10.0647 -10.0481 -10.0481 -10.0042 -10.0042 -9.9815 -9.9815 -3.0609 -3.0609 2.8249 2.8249 3.7425 3.7425 3.9990 3.9990 5.6320 5.6320 6.1901 6.1901 7.9460 7.9461 7.9494 7.9494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4564 PWs) bands (ev): -27.6034 -27.6034 -26.5981 -26.5981 -26.5946 -26.5946 -11.2964 -11.2964 -11.0500 -11.0500 -11.0298 -11.0298 -10.3049 -10.3049 -10.2864 -10.2864 -10.0601 -10.0601 -10.0540 -10.0540 -9.9963 -9.9963 -9.9893 -9.9893 -3.0421 -3.0421 2.9483 2.9483 3.4802 3.4802 3.8834 3.8834 5.7341 5.7341 6.5466 6.5466 8.1876 8.1877 8.2255 8.2256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4568 PWs) bands (ev): -27.6037 -27.6037 -26.5967 -26.5967 -26.5958 -26.5958 -11.2954 -11.2954 -11.0408 -11.0408 -11.0353 -11.0353 -10.3007 -10.3007 -10.2823 -10.2823 -10.0526 -10.0526 -10.0463 -10.0463 -10.0117 -10.0117 -9.9996 -9.9996 -3.0612 -3.0612 2.8543 2.8543 3.4918 3.4918 3.8704 3.8704 6.4435 6.4435 6.8896 6.8896 7.5889 7.5889 7.8738 7.8738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4577 PWs) bands (ev): -27.6039 -27.6039 -26.5995 -26.5995 -26.5928 -26.5928 -11.2948 -11.2948 -11.0424 -11.0424 -11.0302 -11.0302 -10.3029 -10.3029 -10.2816 -10.2816 -10.0623 -10.0623 -10.0347 -10.0347 -10.0234 -10.0234 -9.9881 -9.9881 -3.0933 -3.0933 2.8649 2.8649 3.6489 3.6489 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2827 7.2827 7.4593 7.4593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4605 PWs) bands (ev): -27.6042 -27.6042 -26.6001 -26.6001 -26.5921 -26.5921 -11.2940 -11.2940 -11.0360 -11.0360 -11.0329 -11.0329 -10.3093 -10.3093 -10.2728 -10.2728 -10.0619 -10.0619 -10.0387 -10.0387 -10.0222 -10.0222 -9.9890 -9.9890 -3.1215 -3.1215 2.9410 2.9410 3.6475 3.6475 3.9229 3.9229 6.3847 6.3847 7.0071 7.0071 7.2978 7.2978 7.3175 7.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4583 PWs) bands (ev): -27.6036 -27.6036 -26.5976 -26.5976 -26.5950 -26.5950 -11.2960 -11.2960 -11.0460 -11.0460 -11.0325 -11.0325 -10.3013 -10.3013 -10.2868 -10.2868 -10.0599 -10.0599 -10.0495 -10.0495 -10.0031 -10.0031 -9.9913 -9.9913 -3.0498 -3.0498 2.9839 2.9839 3.4447 3.4447 3.7802 3.7802 6.0403 6.0403 6.9949 6.9949 7.4507 7.4507 7.9905 7.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4568 PWs) bands (ev): -27.6037 -27.6037 -26.5967 -26.5967 -26.5958 -26.5958 -11.2954 -11.2954 -11.0408 -11.0408 -11.0353 -11.0353 -10.3007 -10.3007 -10.2823 -10.2823 -10.0526 -10.0526 -10.0463 -10.0463 -10.0117 -10.0117 -9.9996 -9.9996 -3.0612 -3.0612 2.8543 2.8543 3.4918 3.4918 3.8704 3.8704 6.4435 6.4435 6.8896 6.8896 7.5889 7.5889 7.8738 7.8738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4583 PWs) bands (ev): -27.6036 -27.6036 -26.5976 -26.5976 -26.5950 -26.5950 -11.2960 -11.2960 -11.0460 -11.0460 -11.0325 -11.0325 -10.3013 -10.3013 -10.2868 -10.2868 -10.0599 -10.0599 -10.0495 -10.0495 -10.0031 -10.0031 -9.9913 -9.9913 -3.0498 -3.0498 2.9839 2.9839 3.4447 3.4447 3.7802 3.7802 6.0403 6.0403 6.9949 6.9949 7.4507 7.4507 7.9905 7.9905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4564 PWs) bands (ev): -27.6034 -27.6034 -26.5981 -26.5981 -26.5946 -26.5946 -11.2964 -11.2964 -11.0500 -11.0500 -11.0298 -11.0298 -10.3049 -10.3049 -10.2864 -10.2864 -10.0601 -10.0601 -10.0540 -10.0540 -9.9963 -9.9963 -9.9893 -9.9893 -3.0421 -3.0421 2.9483 2.9483 3.4802 3.4802 3.8834 3.8834 5.7341 5.7341 6.5466 6.5466 8.1876 8.1876 8.2253 8.2256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3979 ev ! total energy = -196.34487166 Ry Harris-Foulkes estimate = -196.34487166 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -77.58665531 Ry hartree contribution = 46.12102671 Ry xc contribution = -46.02580543 Ry ewald contribution = -118.85343763 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K3Sb.save init_run : 0.91s CPU 1.17s WALL ( 1 calls) electrons : 19.24s CPU 19.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.23s CPU 15.48s WALL ( 9 calls) sum_band : 3.24s CPU 3.28s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.71s CPU 0.73s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 361 calls) cegterg : 14.38s CPU 14.56s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.72s WALL ( 171 calls) addusdens : 0.52s CPU 0.52s WALL ( 9 calls) Called by *egterg: h_psi : 9.77s CPU 9.95s WALL ( 866 calls) s_psi : 0.44s CPU 0.50s WALL ( 866 calls) g_psi : 0.03s CPU 0.02s WALL ( 676 calls) cdiaghg : 3.60s CPU 3.53s WALL ( 828 calls) cegterg:over : 0.31s CPU 0.34s WALL ( 676 calls) cegterg:upda : 0.40s CPU 0.35s WALL ( 676 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 171 calls) cdiaghg:chol : 0.20s CPU 0.21s WALL ( 828 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 828 calls) cdiaghg:para : 0.21s CPU 0.21s WALL ( 1656 calls) Called by h_psi: h_psi:vloc : 8.46s CPU 8.76s WALL ( 866 calls) h_psi:vnl : 1.30s CPU 1.16s WALL ( 866 calls) add_vuspsi : 0.65s CPU 0.59s WALL ( 866 calls) General routines calbec : 0.80s CPU 0.74s WALL ( 1037 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 9.40s CPU 9.73s WALL ( 89356 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 3.56s CPU 3.62s WALL ( 89701 calls) PWSCF : 22.60s CPU 23.91s WALL This run was terminated on: 20:12:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=