Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:48 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 36 10 2043 1235 183 Max 52 37 11 2047 1251 187 Sum 3679 2647 745 147271 89625 13323 bravais-lattice index = 14 lattice parameter (alat) = 13.8474 a.u. unit-cell volume = 1877.5565 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 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)= 13.847435 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 147271 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 89625 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 334, 80) NL pseudopotentials 0.42 Mb ( 167, 166) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2046) G-vector shells 0.01 Mb ( 689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 334, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.41 Mb ( 166, 2, 80) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.96211, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 2.9 total cpu time spent up to now is 14.6 secs total energy = -317.70391523 Ry Harris-Foulkes estimate = -318.01534460 Ry estimated scf accuracy < 0.41008652 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.2 total cpu time spent up to now is 19.9 secs total energy = -317.69773791 Ry Harris-Foulkes estimate = -318.16043607 Ry estimated scf accuracy < 1.13132869 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 2.3 total cpu time spent up to now is 23.8 secs total energy = -317.91235065 Ry Harris-Foulkes estimate = -317.91864653 Ry estimated scf accuracy < 0.01494240 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 6.4 total cpu time spent up to now is 28.9 secs total energy = -317.91562299 Ry Harris-Foulkes estimate = -317.91566383 Ry estimated scf accuracy < 0.00048430 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 9.7 total cpu time spent up to now is 35.2 secs total energy = -317.91571892 Ry Harris-Foulkes estimate = -317.91571033 Ry estimated scf accuracy < 0.00000783 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.5 total cpu time spent up to now is 39.4 secs total energy = -317.91572146 Ry Harris-Foulkes estimate = -317.91572089 Ry estimated scf accuracy < 0.00000033 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 2.1 total cpu time spent up to now is 43.4 secs total energy = -317.91572162 Ry Harris-Foulkes estimate = -317.91572157 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-11, avg # of iterations = 2.4 total cpu time spent up to now is 47.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -25.9248 -25.9248 -25.9237 -25.9237 -12.9334 -12.9334 -10.8692 -10.8692 -10.8607 -10.8607 -10.8607 -10.8607 -10.4584 -10.4584 -10.4584 -10.4584 -9.5946 -9.5946 -9.5817 -9.5817 -9.3299 -9.3299 -9.3299 -9.3299 -9.3159 -9.3159 -9.3159 -9.3159 -9.0391 -9.0391 -2.1735 -2.1735 -2.1090 -2.1090 -2.1090 -2.1090 0.1130 0.1130 0.1130 0.1130 0.3228 0.3228 1.1718 1.1718 1.6105 1.6105 1.7319 1.7319 1.7319 1.7319 1.7506 1.7506 1.7506 1.7506 2.0175 2.0175 2.0785 2.0785 2.0785 2.0785 2.5856 2.5856 2.8593 2.8593 2.8593 2.8593 5.0830 5.0830 5.3407 5.3407 5.3407 5.3407 7.2098 7.2098 8.1951 8.1951 8.8723 8.8723 8.8723 8.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 11242 PWs) bands (ev): -25.9246 -25.9246 -25.9238 -25.9238 -12.9113 -12.9113 -10.9713 -10.9713 -10.8370 -10.8370 -10.8311 -10.8311 -10.5042 -10.5042 -10.5033 -10.5033 -9.5861 -9.5861 -9.5781 -9.5781 -9.3297 -9.3297 -9.3227 -9.3227 -9.3120 -9.3120 -9.3114 -9.3114 -8.9102 -8.9102 -2.2714 -2.2714 -2.0099 -2.0099 -1.9639 -1.9639 0.1853 0.1853 0.2374 0.2374 0.4494 0.4494 1.1044 1.1044 1.3026 1.3026 1.3215 1.3215 1.5547 1.5547 1.6211 1.6211 1.8027 1.8027 1.9882 1.9882 2.1031 2.1031 2.1910 2.1910 2.4351 2.4351 2.6622 2.6622 2.6688 2.6688 4.8714 4.8714 5.5777 5.5777 5.7106 5.7106 7.8039 7.8039 8.6257 8.6257 9.2283 9.2283 9.2316 9.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11228 PWs) bands (ev): -25.9242 -25.9242 -25.9242 -25.9242 -12.8879 -12.8879 -11.0707 -11.0707 -10.7978 -10.7978 -10.7913 -10.7913 -10.5594 -10.5594 -10.5581 -10.5581 -9.5841 -9.5841 -9.5686 -9.5686 -9.3354 -9.3354 -9.3117 -9.3117 -9.3109 -9.3109 -9.2974 -9.2974 -8.7947 -8.7947 -2.3944 -2.3944 -1.8525 -1.8525 -1.7930 -1.7930 0.2845 0.2845 0.3843 0.3843 0.6699 0.6699 0.8654 0.8654 1.0503 1.0503 1.1268 1.1268 1.1838 1.1838 1.1959 1.1959 2.0010 2.0010 2.0094 2.0094 2.2292 2.2292 2.2836 2.2836 2.3996 2.3996 2.4766 2.4766 2.4846 2.4846 4.4675 4.4675 5.8997 5.8997 6.0345 6.0345 8.7303 8.7303 8.9153 8.9153 9.7401 9.7401 9.7418 9.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11242 PWs) bands (ev): -25.9246 -25.9246 -25.9238 -25.9238 -12.9113 -12.9113 -10.9713 -10.9713 -10.8370 -10.8370 -10.8311 -10.8311 -10.5042 -10.5042 -10.5033 -10.5033 -9.5861 -9.5861 -9.5781 -9.5781 -9.3297 -9.3297 -9.3227 -9.3227 -9.3120 -9.3120 -9.3114 -9.3114 -8.9102 -8.9102 -2.2714 -2.2714 -2.0099 -2.0099 -1.9639 -1.9639 0.1853 0.1853 0.2374 0.2374 0.4494 0.4494 1.1044 1.1044 1.3026 1.3026 1.3215 1.3215 1.5547 1.5547 1.6211 1.6211 1.8027 1.8027 1.9882 1.9882 2.1031 2.1031 2.1910 2.1910 2.4351 2.4351 2.6622 2.6622 2.6688 2.6688 4.8714 4.8714 5.5777 5.5777 5.7106 5.7106 7.8039 7.8039 8.6257 8.6257 9.2283 9.2283 9.2316 9.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11234 PWs) bands (ev): -25.9246 -25.9246 -25.9239 -25.9239 -12.9044 -12.9044 -10.8971 -10.8971 -10.8822 -10.8822 -10.8790 -10.8790 -10.5812 -10.5812 -10.4543 -10.4543 -9.5809 -9.5809 -9.5784 -9.5784 -9.3250 -9.3250 -9.3173 -9.3173 -9.3140 -9.3140 -9.3119 -9.3119 -8.8691 -8.8691 -2.1215 -2.1215 -2.0600 -2.0600 -2.0237 -2.0237 0.0750 0.0750 0.3638 0.3638 0.5574 0.5574 0.9545 0.9545 1.1509 1.1509 1.4917 1.4917 1.6285 1.6285 1.7183 1.7183 1.7670 1.7670 1.8209 1.8209 1.9987 1.9987 2.1331 2.1331 2.3614 2.3614 2.4176 2.4176 2.7800 2.7800 5.2760 5.2760 5.4977 5.4977 5.5479 5.5479 7.9969 7.9969 8.8116 8.8116 9.2600 9.2600 9.5819 9.5827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11205 PWs) bands (ev): -25.9243 -25.9243 -25.9241 -25.9241 -12.8814 -12.8814 -11.0072 -11.0072 -10.8552 -10.8552 -10.8442 -10.8442 -10.6189 -10.6189 -10.4962 -10.4962 -9.5832 -9.5832 -9.5660 -9.5660 -9.3355 -9.3355 -9.3104 -9.3104 -9.3070 -9.3070 -9.2947 -9.2947 -8.7541 -8.7541 -2.2169 -2.2169 -1.9416 -1.9416 -1.8662 -1.8662 0.1610 0.1610 0.4535 0.4535 0.7062 0.7062 0.8210 0.8210 1.0339 1.0339 1.1802 1.1802 1.3827 1.3827 1.5166 1.5166 1.7197 1.7197 1.8572 1.8572 1.9729 1.9729 2.0780 2.0780 2.1516 2.1516 2.4968 2.4968 2.6498 2.6498 5.0491 5.0491 5.7207 5.7207 5.8510 5.8510 8.9368 8.9368 9.4174 9.4175 9.7215 9.7215 10.1509 10.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11206 PWs) bands (ev): -25.9244 -25.9244 -25.9240 -25.9240 -12.8887 -12.8887 -11.0097 -11.0097 -10.8866 -10.8866 -10.7950 -10.7950 -10.5580 -10.5580 -10.5283 -10.5283 -9.5852 -9.5852 -9.5687 -9.5687 -9.3381 -9.3381 -9.3125 -9.3125 -9.3067 -9.3067 -9.2983 -9.2983 -8.7922 -8.7922 -2.2387 -2.2387 -2.0251 -2.0251 -1.8182 -1.8182 0.2724 0.2724 0.3584 0.3584 0.5769 0.5769 0.9279 0.9279 0.9702 0.9702 1.3094 1.3094 1.3920 1.3920 1.5772 1.5772 1.6442 1.6442 1.8943 1.8943 2.0405 2.0405 2.2201 2.2201 2.3568 2.3568 2.4568 2.4568 2.5270 2.5270 5.0123 5.0123 5.5305 5.5305 5.9774 5.9774 8.5920 8.5920 9.2080 9.2080 9.6291 9.6291 9.8222 9.8222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11228 PWs) bands (ev): -25.9242 -25.9242 -25.9242 -25.9242 -12.8879 -12.8879 -11.0707 -11.0707 -10.7978 -10.7978 -10.7913 -10.7913 -10.5594 -10.5594 -10.5581 -10.5581 -9.5841 -9.5841 -9.5686 -9.5686 -9.3354 -9.3354 -9.3117 -9.3117 -9.3109 -9.3109 -9.2974 -9.2974 -8.7947 -8.7947 -2.3944 -2.3944 -1.8525 -1.8525 -1.7930 -1.7930 0.2845 0.2845 0.3843 0.3843 0.6699 0.6699 0.8654 0.8654 1.0503 1.0503 1.1268 1.1268 1.1838 1.1838 1.1959 1.1959 2.0010 2.0010 2.0094 2.0094 2.2292 2.2292 2.2836 2.2836 2.3996 2.3996 2.4767 2.4767 2.4846 2.4846 4.4675 4.4675 5.8997 5.8997 6.0345 6.0345 8.7303 8.7303 8.9153 8.9153 9.7401 9.7401 9.7418 9.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11205 PWs) bands (ev): -25.9243 -25.9243 -25.9241 -25.9241 -12.8814 -12.8814 -11.0072 -11.0072 -10.8552 -10.8552 -10.8442 -10.8442 -10.6189 -10.6189 -10.4962 -10.4962 -9.5832 -9.5832 -9.5660 -9.5660 -9.3355 -9.3355 -9.3104 -9.3104 -9.3070 -9.3070 -9.2947 -9.2947 -8.7541 -8.7541 -2.2169 -2.2169 -1.9416 -1.9416 -1.8662 -1.8662 0.1610 0.1610 0.4535 0.4535 0.7062 0.7062 0.8210 0.8210 1.0339 1.0339 1.1802 1.1802 1.3827 1.3827 1.5166 1.5166 1.7197 1.7197 1.8572 1.8572 1.9729 1.9729 2.0780 2.0780 2.1516 2.1516 2.4968 2.4968 2.6498 2.6498 5.0491 5.0491 5.7207 5.7207 5.8510 5.8510 8.9368 8.9368 9.4175 9.4175 9.7215 9.7215 10.1510 10.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11174 PWs) bands (ev): -25.9244 -25.9244 -25.9240 -25.9240 -12.8748 -12.8748 -10.9005 -10.9005 -10.8967 -10.8967 -10.8852 -10.8852 -10.7358 -10.7358 -10.4502 -10.4502 -9.5798 -9.5798 -9.5627 -9.5627 -9.3268 -9.3268 -9.3126 -9.3126 -9.3041 -9.3041 -9.2943 -9.2943 -8.7160 -8.7160 -2.0619 -2.0619 -2.0079 -2.0079 -1.8859 -1.8859 0.0033 0.0033 0.3027 0.3027 0.9355 0.9355 1.0308 1.0308 1.1141 1.1141 1.2195 1.2195 1.4185 1.4185 1.5289 1.5289 1.5803 1.5803 1.6581 1.6581 1.8143 1.8143 1.8412 1.8412 1.9958 1.9958 2.5889 2.5889 2.8041 2.8041 5.4000 5.4000 5.6149 5.6149 5.7101 5.7101 9.2491 9.2492 9.5149 9.5149 10.0491 10.0491 10.2498 10.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11205 PWs) bands (ev): -25.9243 -25.9243 -25.9241 -25.9241 -12.8814 -12.8814 -11.0072 -11.0072 -10.8552 -10.8552 -10.8442 -10.8442 -10.6189 -10.6189 -10.4962 -10.4962 -9.5832 -9.5832 -9.5660 -9.5660 -9.3355 -9.3355 -9.3104 -9.3104 -9.3070 -9.3070 -9.2947 -9.2947 -8.7541 -8.7541 -2.2169 -2.2169 -1.9416 -1.9416 -1.8662 -1.8662 0.1610 0.1610 0.4535 0.4535 0.7062 0.7062 0.8210 0.8210 1.0339 1.0339 1.1802 1.1802 1.3827 1.3827 1.5166 1.5166 1.7197 1.7197 1.8572 1.8572 1.9729 1.9729 2.0780 2.0780 2.1516 2.1516 2.4968 2.4968 2.6498 2.6498 5.0491 5.0491 5.7207 5.7207 5.8510 5.8510 8.9368 8.9368 9.4174 9.4175 9.7215 9.7215 10.1510 10.1510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11206 PWs) bands (ev): -25.9244 -25.9244 -25.9240 -25.9240 -12.8887 -12.8887 -11.0097 -11.0097 -10.8866 -10.8866 -10.7950 -10.7950 -10.5580 -10.5580 -10.5283 -10.5283 -9.5852 -9.5852 -9.5687 -9.5687 -9.3381 -9.3381 -9.3125 -9.3125 -9.3067 -9.3067 -9.2983 -9.2983 -8.7922 -8.7922 -2.2387 -2.2387 -2.0251 -2.0251 -1.8182 -1.8182 0.2724 0.2724 0.3584 0.3584 0.5769 0.5769 0.9279 0.9279 0.9702 0.9702 1.3094 1.3094 1.3920 1.3920 1.5772 1.5772 1.6442 1.6442 1.8943 1.8943 2.0405 2.0405 2.2201 2.2201 2.3568 2.3568 2.4568 2.4568 2.5270 2.5270 5.0123 5.0123 5.5305 5.5305 5.9774 5.9774 8.5920 8.5920 9.2080 9.2080 9.6291 9.6291 9.8221 9.8222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11180 PWs) bands (ev): -25.9242 -25.9242 -25.9242 -25.9242 -12.8739 -12.8739 -10.9679 -10.9679 -10.8946 -10.8946 -10.8896 -10.8896 -10.5884 -10.5884 -10.5227 -10.5227 -9.5832 -9.5832 -9.5629 -9.5629 -9.3371 -9.3371 -9.3075 -9.3075 -9.3069 -9.3069 -9.2892 -9.2892 -8.7159 -8.7159 -2.0738 -2.0738 -1.9848 -1.9848 -1.9274 -1.9274 0.2707 0.2707 0.3195 0.3195 0.6729 0.6729 0.9294 0.9294 1.1174 1.1174 1.2290 1.2290 1.3540 1.3540 1.5297 1.5297 1.5965 1.5965 1.6685 1.6685 1.8348 1.8348 1.9251 1.9251 2.2989 2.2989 2.3845 2.3845 2.6900 2.6900 5.4251 5.4251 5.6416 5.6416 5.6725 5.6725 9.7967 9.7967 9.8030 9.8030 9.8341 9.8341 9.9428 9.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4841 ev ! total energy = -317.91572163 Ry Harris-Foulkes estimate = -317.91572163 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.91715160 Ry hartree contribution = 55.22899255 Ry xc contribution = -81.16748420 Ry ewald contribution = -230.06007838 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2SeBr6.save init_run : 4.04s CPU 4.14s WALL ( 1 calls) electrons : 39.95s CPU 40.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.23s CPU 1.26s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.28s CPU 34.76s WALL ( 9 calls) sum_band : 5.09s CPU 5.18s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.08s WALL ( 9 calls) newd : 0.44s CPU 0.45s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 247 calls) cegterg : 33.58s CPU 34.02s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.36s WALL ( 117 calls) addusdens : 0.32s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 21.48s CPU 21.88s WALL ( 637 calls) s_psi : 0.66s CPU 0.73s WALL ( 637 calls) g_psi : 0.07s CPU 0.03s WALL ( 507 calls) cdiaghg : 9.46s CPU 9.31s WALL ( 611 calls) cegterg:over : 1.20s CPU 1.21s WALL ( 507 calls) cegterg:upda : 0.68s CPU 0.85s WALL ( 507 calls) cegterg:last : 0.24s CPU 0.29s WALL ( 117 calls) cdiaghg:chol : 0.39s CPU 0.42s WALL ( 611 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 611 calls) cdiaghg:para : 0.53s CPU 0.53s WALL ( 1222 calls) Called by h_psi: h_psi:vloc : 19.52s CPU 19.95s WALL ( 637 calls) h_psi:vnl : 1.93s CPU 1.88s WALL ( 637 calls) add_vuspsi : 0.86s CPU 0.88s WALL ( 637 calls) General routines calbec : 1.44s CPU 1.36s WALL ( 754 calls) fft : 0.22s CPU 0.21s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 22.15s CPU 22.56s WALL ( 119676 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 13.42s CPU 13.97s WALL ( 120021 calls) PWSCF : 47.89s CPU 50.72s WALL This run was terminated on: 4:22:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=