Program PWSCF v.5.1.1 starts on 28Aug2015 at 3: 3:13 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 30 8 1688 752 116 Max 52 31 9 1690 774 119 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 = 0.3000 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: /home/autes/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: /home/autes/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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.11 Mb ( 186, 40) NL pseudopotentials 0.19 Mb ( 93, 136) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1688) G-vector shells 0.00 Mb ( 488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 186, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) 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 40.3 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 2.8 total cpu time spent up to now is 50.1 secs total energy = -196.32359395 Ry Harris-Foulkes estimate = -196.40435579 Ry estimated scf accuracy < 0.21099394 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-04, avg # of iterations = 2.7 total cpu time spent up to now is 54.1 secs total energy = -196.34252119 Ry Harris-Foulkes estimate = -196.34814531 Ry estimated scf accuracy < 0.02262219 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 6.3 total cpu time spent up to now is 59.3 secs total energy = -196.34459337 Ry Harris-Foulkes estimate = -196.34529474 Ry estimated scf accuracy < 0.00512395 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 3.2 total cpu time spent up to now is 62.9 secs total energy = -196.34481597 Ry Harris-Foulkes estimate = -196.34482517 Ry estimated scf accuracy < 0.00025121 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-07, avg # of iterations = 5.2 total cpu time spent up to now is 67.5 secs total energy = -196.34486524 Ry Harris-Foulkes estimate = -196.34487991 Ry estimated scf accuracy < 0.00002750 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 71.3 secs total energy = -196.34486949 Ry Harris-Foulkes estimate = -196.34487246 Ry estimated scf accuracy < 0.00001126 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 75.2 secs total energy = -196.34487100 Ry Harris-Foulkes estimate = -196.34487274 Ry estimated scf accuracy < 0.00000365 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.8 secs total energy = -196.34487162 Ry Harris-Foulkes estimate = -196.34487160 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 4.0 total cpu time spent up to now is 83.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -27.6047 -27.6047 -26.6029 -26.6029 -26.5884 -26.5884 -11.2907 -11.2907 -11.0265 -11.0265 -11.0265 -11.0265 -10.3381 -10.3381 -10.2455 -10.2455 -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 4.6801 4.6801 6.8153 6.8153 6.8154 7.6163 7.6166 7.6430 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): -27.6042 -27.6042 -26.6018 -26.6018 -26.5899 -26.5899 -11.2920 -11.2920 -11.0306 -11.0306 -11.0294 -11.0294 -10.3245 -10.3245 -10.2578 -10.2578 -10.0666 -10.0666 -10.0633 -10.0633 -9.9958 -9.9958 -9.9862 -9.9862 -3.1924 -3.1924 3.1849 3.1849 3.7748 3.7748 4.0273 4.0273 5.6729 5.6729 7.0117 7.0117 7.0188 7.0188 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): -27.6035 -27.6035 -26.5984 -26.5984 -26.5938 -26.5938 -11.2941 -11.2941 -11.0366 -11.0366 -11.0339 -11.0339 -10.3046 -10.3046 -10.2745 -10.2745 -10.0445 -10.0445 -10.0433 -10.0433 -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 7.3528 7.3528 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): -27.6042 -27.6042 -26.6018 -26.6018 -26.5899 -26.5899 -11.2920 -11.2920 -11.0306 -11.0306 -11.0294 -11.0294 -10.3245 -10.3245 -10.2578 -10.2578 -10.0666 -10.0666 -10.0633 -10.0633 -9.9958 -9.9958 -9.9862 -9.9862 -3.1924 -3.1924 3.1849 3.1849 3.7748 3.7748 4.0273 4.0273 5.6729 5.6729 7.0117 7.0117 7.0188 7.0188 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): -27.6040 -27.6040 -26.6016 -26.6016 -26.5902 -26.5902 -11.2925 -11.2925 -11.0357 -11.0357 -11.0266 -11.0266 -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 6.9744 6.9744 7.0097 7.0097 7.1036 7.1036 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): -27.6035 -27.6035 -26.5995 -26.5995 -26.5928 -26.5928 -11.2944 -11.2944 -11.0420 -11.0420 -11.0298 -11.0298 -10.3030 -10.3030 -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 3.6488 3.6488 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2826 7.2826 7.4593 7.4594 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): -27.6032 -27.6032 -26.5967 -26.5967 -26.5958 -26.5958 -11.2950 -11.2950 -11.0404 -11.0404 -11.0349 -11.0349 -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 6.4434 6.4434 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): -27.6037 -27.6037 -26.6001 -26.6001 -26.5921 -26.5921 -11.2936 -11.2936 -11.0356 -11.0356 -11.0325 -11.0325 -10.3093 -10.3093 -10.2729 -10.2729 -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 6.3846 6.3846 7.0071 7.0071 7.2977 7.2977 7.3174 7.3174 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): -27.6035 -27.6035 -26.5984 -26.5984 -26.5938 -26.5938 -11.2941 -11.2941 -11.0366 -11.0366 -11.0339 -11.0339 -10.3046 -10.3046 -10.2745 -10.2745 -10.0445 -10.0445 -10.0433 -10.0433 -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 7.3528 7.3528 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): -27.6035 -27.6035 -26.5995 -26.5995 -26.5928 -26.5928 -11.2944 -11.2944 -11.0420 -11.0420 -11.0298 -11.0298 -10.3030 -10.3030 -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 3.6488 3.6488 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2826 7.2826 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): -27.6031 -27.6031 -26.5995 -26.5995 -26.5931 -26.5931 -11.2957 -11.2957 -11.0506 -11.0506 -11.0261 -11.0261 -10.3000 -10.3000 -10.2925 -10.2925 -10.0647 -10.0647 -10.0481 -10.0481 -10.0043 -10.0043 -9.9815 -9.9815 -3.0609 -3.0609 2.8248 2.8248 3.7425 3.7425 3.9990 3.9990 5.6320 5.6320 6.1900 6.1900 7.9460 7.9460 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): -27.6030 -27.6030 -26.5981 -26.5981 -26.5946 -26.5946 -11.2960 -11.2960 -11.0496 -11.0496 -11.0294 -11.0294 -10.3050 -10.3050 -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 5.7340 5.7340 6.5465 6.5465 8.1876 8.1876 8.2254 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): -27.6032 -27.6032 -26.5967 -26.5967 -26.5958 -26.5958 -11.2950 -11.2950 -11.0404 -11.0404 -11.0349 -11.0349 -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 6.4434 6.4434 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): -27.6035 -27.6035 -26.5995 -26.5995 -26.5928 -26.5928 -11.2944 -11.2944 -11.0420 -11.0420 -11.0298 -11.0298 -10.3030 -10.3030 -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 3.6488 3.6488 3.9366 3.9366 6.2062 6.2062 6.8532 6.8532 7.2826 7.2826 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): -27.6037 -27.6037 -26.6001 -26.6001 -26.5921 -26.5921 -11.2936 -11.2936 -11.0356 -11.0356 -11.0325 -11.0325 -10.3093 -10.3093 -10.2729 -10.2729 -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 6.3846 6.3846 7.0071 7.0071 7.2977 7.2977 7.3174 7.3174 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): -27.6031 -27.6031 -26.5977 -26.5977 -26.5950 -26.5950 -11.2956 -11.2956 -11.0456 -11.0456 -11.0321 -11.0321 -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 2.9838 2.9838 3.4446 3.4446 3.7801 3.7801 6.0403 6.0403 6.9948 6.9948 7.4507 7.4507 7.9907 7.9908 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): -27.6032 -27.6032 -26.5967 -26.5967 -26.5958 -26.5958 -11.2950 -11.2950 -11.0404 -11.0404 -11.0349 -11.0349 -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 6.4434 6.4434 6.8896 6.8896 7.5889 7.5890 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): -27.6031 -27.6031 -26.5977 -26.5977 -26.5950 -26.5950 -11.2956 -11.2956 -11.0456 -11.0456 -11.0321 -11.0321 -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 2.9838 2.9838 3.4446 3.4446 3.7801 3.7801 6.0403 6.0403 6.9948 6.9948 7.4507 7.4507 7.9908 7.9909 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): -27.6030 -27.6030 -26.5981 -26.5981 -26.5946 -26.5946 -11.2960 -11.2960 -11.0496 -11.0496 -11.0294 -11.0294 -10.3050 -10.3050 -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 5.7340 5.7340 6.5465 6.5465 8.1876 8.1876 8.2252 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 4.3980 ev ! total energy = -196.34487166 Ry Harris-Foulkes estimate = -196.34487163 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.58655430 Ry hartree contribution = 46.12088268 Ry xc contribution = -46.02576240 Ry ewald contribution = -118.85343763 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file K3Sb.save init_run : 7.08s CPU 17.69s WALL ( 1 calls) electrons : 40.89s CPU 43.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 2.31s WALL ( 1 calls) potinit : 0.31s CPU 1.59s WALL ( 1 calls) Called by electrons: c_bands : 31.46s CPU 31.79s WALL ( 10 calls) sum_band : 6.01s CPU 6.37s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.08s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.75s WALL ( 10 calls) newd : 3.21s CPU 3.26s WALL ( 10 calls) mix_rho : 0.26s CPU 1.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 399 calls) cegterg : 29.62s CPU 29.81s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.59s WALL ( 190 calls) addusdens : 1.16s CPU 1.16s WALL ( 10 calls) Called by *egterg: h_psi : 17.36s CPU 18.45s WALL ( 934 calls) s_psi : 2.09s CPU 2.12s WALL ( 934 calls) g_psi : 0.03s CPU 0.05s WALL ( 725 calls) cdiaghg : 6.38s CPU 6.29s WALL ( 896 calls) cegterg:over : 2.04s CPU 1.81s WALL ( 725 calls) cegterg:upda : 0.18s CPU 0.42s WALL ( 725 calls) cegterg:last : 0.09s CPU 0.17s WALL ( 190 calls) Called by h_psi: h_psi:vloc : 13.39s CPU 13.76s WALL ( 934 calls) h_psi:vnl : 3.95s CPU 4.66s WALL ( 934 calls) add_vuspsi : 1.36s CPU 1.65s WALL ( 934 calls) General routines calbec : 3.53s CPU 3.77s WALL ( 1124 calls) fft : 0.57s CPU 1.47s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 14.87s CPU 15.12s WALL ( 94856 calls) interpolate : 0.11s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 10.18s CPU 10.36s WALL ( 95240 calls) PWSCF : 0m54.06s CPU 1m26.70s WALL This run was terminated on: 3: 4:39 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=