Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45: 9 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 86 49 13 3202 1355 203 Max 87 50 14 3207 1375 207 Sum 3115 1777 499 115339 49229 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.8110 a.u. unit-cell volume = 1165.0536 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 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)= 11.811008 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) K 9.00 39.09830 K( 1.00) B 3.00 10.81100 B( 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: 115339 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 49229 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 354, 50) NL pseudopotentials 0.44 Mb ( 177, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3205) G-vector shells 0.01 Mb ( 673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 354, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.25 Mb ( 164, 2, 50) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 41.96059, renormalised to 42.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.2 secs total energy = -161.84832835 Ry Harris-Foulkes estimate = -163.51198252 Ry estimated scf accuracy < 2.41231110 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 3.1 total cpu time spent up to now is 9.3 secs total energy = -162.23746975 Ry Harris-Foulkes estimate = -162.94338403 Ry estimated scf accuracy < 1.23403835 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.2 secs total energy = -162.58288901 Ry Harris-Foulkes estimate = -162.61079016 Ry estimated scf accuracy < 0.05900906 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.1 secs total energy = -162.59492277 Ry Harris-Foulkes estimate = -162.59477526 Ry estimated scf accuracy < 0.00044144 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 4.7 total cpu time spent up to now is 18.9 secs total energy = -162.59504424 Ry Harris-Foulkes estimate = -162.59505233 Ry estimated scf accuracy < 0.00003815 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.5 secs total energy = -162.59505018 Ry Harris-Foulkes estimate = -162.59505034 Ry estimated scf accuracy < 0.00000085 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.8 secs total energy = -162.59505057 Ry Harris-Foulkes estimate = -162.59505059 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 27.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -27.2897 -27.2897 -27.2799 -27.2799 -11.0000 -11.0000 -10.9472 -10.9472 -10.7375 -10.7375 -10.7375 -10.7375 -10.7162 -10.7162 -10.6819 -10.6819 -10.6819 -10.6819 -4.8673 -4.8673 -4.8655 -4.8655 -4.8655 -4.8655 -4.1830 -4.1830 -2.8351 -2.8351 -2.8351 -2.8351 -0.3524 -0.3524 -0.3523 -0.3523 -0.3523 -0.3523 1.1181 1.1181 1.1256 1.1256 1.1256 1.1256 7.1190 7.1190 8.4141 8.4141 8.4141 8.4141 8.4158 8.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 6135 PWs) bands (ev): -27.2887 -27.2887 -27.2807 -27.2807 -11.0054 -11.0054 -10.9820 -10.9820 -10.8071 -10.8071 -10.7339 -10.7339 -10.7314 -10.7314 -10.6885 -10.6885 -10.5555 -10.5555 -4.9930 -4.9930 -4.8438 -4.8438 -4.8421 -4.8421 -3.9775 -3.9775 -2.8874 -2.8874 -2.8871 -2.8871 -0.4574 -0.4574 -0.2696 -0.2696 -0.2693 -0.2693 1.0874 1.0874 1.1525 1.1525 1.1566 1.1566 7.2592 7.2592 7.4256 7.4256 7.4282 7.4282 8.4883 8.4883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 6132 PWs) bands (ev): -27.2862 -27.2862 -27.2831 -27.2831 -11.0629 -11.0629 -10.9840 -10.9840 -10.8469 -10.8469 -10.7233 -10.7233 -10.7230 -10.7230 -10.7040 -10.7040 -10.4635 -10.4635 -5.1148 -5.1148 -4.8057 -4.8057 -4.8030 -4.8030 -3.7265 -3.7265 -2.9686 -2.9686 -2.9679 -2.9679 -0.6245 -0.6245 -0.1390 -0.1390 -0.1382 -0.1382 1.0396 1.0396 1.2080 1.2080 1.2107 1.2107 6.6707 6.6707 6.6754 6.6754 7.3607 7.3607 8.3427 8.3427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 6135 PWs) bands (ev): -27.2887 -27.2887 -27.2807 -27.2807 -11.0054 -11.0054 -10.9820 -10.9820 -10.8071 -10.8071 -10.7339 -10.7339 -10.7314 -10.7314 -10.6885 -10.6885 -10.5555 -10.5555 -4.9930 -4.9930 -4.8438 -4.8438 -4.8421 -4.8421 -3.9775 -3.9775 -2.8874 -2.8874 -2.8871 -2.8871 -0.4574 -0.4574 -0.2696 -0.2696 -0.2693 -0.2693 1.0874 1.0874 1.1525 1.1525 1.1566 1.1566 7.2592 7.2592 7.4256 7.4256 7.4282 7.4282 8.4883 8.4883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 6126 PWs) bands (ev): -27.2885 -27.2885 -27.2809 -27.2809 -11.0095 -11.0095 -10.9990 -10.9990 -10.8093 -10.8093 -10.7480 -10.7480 -10.7221 -10.7221 -10.6773 -10.6773 -10.5389 -10.5389 -4.9877 -4.9877 -4.8571 -4.8571 -4.8563 -4.8563 -3.9135 -3.9135 -3.0051 -3.0051 -2.8044 -2.8044 -0.3346 -0.3346 -0.3342 -0.3342 -0.3038 -0.3038 1.0159 1.0159 1.1923 1.1923 1.1948 1.1948 7.1901 7.1901 7.2480 7.2480 7.7397 7.7397 7.7429 7.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 6153 PWs) bands (ev): -27.2868 -27.2868 -27.2825 -27.2825 -11.0739 -11.0739 -10.9920 -10.9920 -10.8376 -10.8376 -10.7459 -10.7459 -10.7085 -10.7085 -10.6839 -10.6839 -10.4653 -10.4653 -5.0607 -5.0607 -4.8504 -4.8504 -4.8311 -4.8311 -3.6948 -3.6948 -3.1078 -3.1078 -2.8473 -2.8473 -0.4643 -0.4643 -0.2446 -0.2446 -0.1711 -0.1711 0.9818 0.9818 1.2182 1.2182 1.2496 1.2496 6.6017 6.6017 7.0046 7.0046 7.3505 7.3505 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 6133 PWs) bands (ev): -27.2849 -27.2849 -27.2843 -27.2843 -11.0945 -11.0945 -10.9854 -10.9854 -10.8518 -10.8518 -10.7377 -10.7377 -10.7036 -10.7036 -10.6943 -10.6943 -10.4411 -10.4411 -5.0684 -5.0684 -4.8821 -4.8821 -4.8001 -4.8001 -3.6144 -3.6144 -3.0657 -3.0657 -2.9531 -2.9531 -0.5187 -0.5187 -0.1948 -0.1948 -0.1284 -0.1284 1.0639 1.0639 1.1656 1.1656 1.2422 1.2422 6.5407 6.5407 6.6278 6.6278 7.5166 7.5166 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 6139 PWs) bands (ev): -27.2873 -27.2873 -27.2820 -27.2820 -11.0507 -11.0507 -10.9873 -10.9873 -10.8370 -10.8370 -10.7358 -10.7358 -10.7185 -10.7185 -10.6899 -10.6899 -10.4871 -10.4871 -5.0439 -5.0439 -4.8786 -4.8786 -4.8071 -4.8071 -3.7737 -3.7737 -2.9774 -2.9774 -2.9268 -2.9268 -0.4587 -0.4587 -0.3124 -0.3124 -0.1450 -0.1450 1.0659 1.0659 1.1818 1.1818 1.1859 1.1859 6.7191 6.7191 7.2901 7.2901 7.4019 7.4019 7.7040 7.7040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 6132 PWs) bands (ev): -27.2862 -27.2862 -27.2831 -27.2831 -11.0629 -11.0629 -10.9840 -10.9840 -10.8469 -10.8469 -10.7233 -10.7233 -10.7230 -10.7230 -10.7040 -10.7040 -10.4635 -10.4635 -5.1149 -5.1149 -4.8057 -4.8057 -4.8030 -4.8030 -3.7265 -3.7265 -2.9686 -2.9686 -2.9679 -2.9679 -0.6245 -0.6245 -0.1390 -0.1390 -0.1382 -0.1382 1.0396 1.0396 1.2080 1.2080 1.2107 1.2107 6.6707 6.6707 6.6754 6.6754 7.3607 7.3607 8.3427 8.3427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 6153 PWs) bands (ev): -27.2868 -27.2868 -27.2825 -27.2825 -11.0739 -11.0739 -10.9920 -10.9920 -10.8376 -10.8376 -10.7459 -10.7459 -10.7085 -10.7085 -10.6839 -10.6839 -10.4653 -10.4653 -5.0607 -5.0607 -4.8504 -4.8504 -4.8311 -4.8311 -3.6948 -3.6948 -3.1078 -3.1078 -2.8473 -2.8473 -0.4643 -0.4643 -0.2446 -0.2446 -0.1711 -0.1711 0.9818 0.9818 1.2182 1.2182 1.2496 1.2496 6.6017 6.6017 7.0046 7.0046 7.3505 7.3505 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 6162 PWs) bands (ev): -27.2866 -27.2866 -27.2827 -27.2827 -11.1092 -11.1092 -11.0011 -11.0011 -10.8271 -10.8271 -10.7653 -10.7653 -10.6929 -10.6929 -10.6702 -10.6702 -10.4413 -10.4413 -5.0646 -5.0646 -4.8441 -4.8441 -4.8400 -4.8400 -3.6227 -3.6227 -3.2386 -3.2386 -2.7535 -2.7535 -0.3054 -0.3054 -0.3044 -0.3044 -0.2187 -0.2187 0.8439 0.8439 1.3112 1.3112 1.3131 1.3131 6.3755 6.3755 7.1366 7.1366 7.1422 7.1422 7.1520 7.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 6112 PWs) bands (ev): -27.2856 -27.2856 -27.2836 -27.2836 -11.1214 -11.1214 -10.9952 -10.9952 -10.8411 -10.8411 -10.7563 -10.7563 -10.6893 -10.6893 -10.6774 -10.6774 -10.4275 -10.4275 -5.0287 -5.0287 -4.9068 -4.9068 -4.8239 -4.8239 -3.5616 -3.5616 -3.2234 -3.2234 -2.8219 -2.8219 -0.3467 -0.3467 -0.2290 -0.2290 -0.2231 -0.2231 0.9077 0.9077 1.2650 1.2650 1.3073 1.3073 6.3864 6.3864 6.7929 6.7929 7.1387 7.1387 7.3213 7.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 6133 PWs) bands (ev): -27.2849 -27.2849 -27.2843 -27.2843 -11.0945 -11.0945 -10.9854 -10.9854 -10.8518 -10.8518 -10.7377 -10.7377 -10.7036 -10.7036 -10.6943 -10.6943 -10.4411 -10.4411 -5.0684 -5.0684 -4.8821 -4.8821 -4.8001 -4.8001 -3.6144 -3.6144 -3.0657 -3.0657 -2.9531 -2.9531 -0.5187 -0.5187 -0.1948 -0.1948 -0.1284 -0.1284 1.0639 1.0639 1.1656 1.1656 1.2422 1.2422 6.5407 6.5407 6.6278 6.6278 7.5166 7.5166 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 6153 PWs) bands (ev): -27.2868 -27.2868 -27.2825 -27.2825 -11.0739 -11.0739 -10.9920 -10.9920 -10.8376 -10.8376 -10.7459 -10.7459 -10.7085 -10.7085 -10.6839 -10.6839 -10.4653 -10.4653 -5.0607 -5.0607 -4.8504 -4.8504 -4.8311 -4.8311 -3.6948 -3.6948 -3.1078 -3.1078 -2.8473 -2.8473 -0.4643 -0.4643 -0.2446 -0.2446 -0.1711 -0.1711 0.9818 0.9818 1.2182 1.2182 1.2496 1.2496 6.6017 6.6017 7.0046 7.0046 7.3505 7.3505 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6139 PWs) bands (ev): -27.2873 -27.2873 -27.2820 -27.2820 -11.0507 -11.0507 -10.9873 -10.9873 -10.8370 -10.8370 -10.7358 -10.7358 -10.7185 -10.7185 -10.6899 -10.6899 -10.4871 -10.4871 -5.0439 -5.0439 -4.8786 -4.8786 -4.8071 -4.8071 -3.7737 -3.7737 -2.9774 -2.9774 -2.9268 -2.9268 -0.4587 -0.4587 -0.3124 -0.3124 -0.1450 -0.1450 1.0659 1.0659 1.1818 1.1818 1.1859 1.1859 6.7191 6.7191 7.2901 7.2901 7.4019 7.4019 7.7040 7.7040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 6141 PWs) bands (ev): -27.2854 -27.2854 -27.2838 -27.2838 -11.1116 -11.1116 -10.9908 -10.9908 -10.8473 -10.8473 -10.7482 -10.7482 -10.6938 -10.6938 -10.6838 -10.6838 -10.4331 -10.4331 -5.0150 -5.0150 -4.9144 -4.9144 -4.8338 -4.8338 -3.5632 -3.5632 -3.1736 -3.1736 -2.8791 -2.8791 -0.3640 -0.3640 -0.2757 -0.2757 -0.1715 -0.1715 1.0082 1.0082 1.1594 1.1594 1.3068 1.3068 6.4785 6.4785 6.7973 6.7973 7.1383 7.1383 7.5188 7.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 6133 PWs) bands (ev): -27.2849 -27.2849 -27.2843 -27.2843 -11.0945 -11.0945 -10.9854 -10.9854 -10.8518 -10.8518 -10.7377 -10.7377 -10.7036 -10.7036 -10.6943 -10.6943 -10.4411 -10.4411 -5.0684 -5.0684 -4.8821 -4.8821 -4.8001 -4.8001 -3.6144 -3.6144 -3.0657 -3.0657 -2.9531 -2.9531 -0.5187 -0.5187 -0.1948 -0.1948 -0.1284 -0.1284 1.0639 1.0639 1.1656 1.1656 1.2422 1.2422 6.5407 6.5407 6.6278 6.6278 7.5166 7.5166 7.6348 7.6348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 6141 PWs) bands (ev): -27.2854 -27.2854 -27.2838 -27.2838 -11.1116 -11.1116 -10.9908 -10.9908 -10.8473 -10.8473 -10.7482 -10.7482 -10.6938 -10.6938 -10.6838 -10.6838 -10.4331 -10.4331 -5.0150 -5.0150 -4.9144 -4.9144 -4.8338 -4.8338 -3.5632 -3.5632 -3.1736 -3.1736 -2.8791 -2.8791 -0.3640 -0.3640 -0.2757 -0.2757 -0.1715 -0.1715 1.0082 1.0082 1.1594 1.1594 1.3068 1.3068 6.4785 6.4785 6.7973 6.7973 7.1383 7.1383 7.5188 7.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 6112 PWs) bands (ev): -27.2856 -27.2856 -27.2836 -27.2836 -11.1214 -11.1214 -10.9952 -10.9952 -10.8411 -10.8411 -10.7563 -10.7563 -10.6893 -10.6893 -10.6774 -10.6774 -10.4275 -10.4275 -5.0287 -5.0287 -4.9068 -4.9068 -4.8239 -4.8239 -3.5616 -3.5616 -3.2234 -3.2234 -2.8219 -2.8219 -0.3467 -0.3467 -0.2290 -0.2290 -0.2231 -0.2231 0.9077 0.9077 1.2650 1.2650 1.3073 1.3073 6.3864 6.3864 6.7929 6.7929 7.1387 7.1387 7.3213 7.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0365 ev ! total energy = -162.59505059 Ry Harris-Foulkes estimate = -162.59505059 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.08341300 Ry hartree contribution = 48.64445045 Ry xc contribution = -45.20942289 Ry ewald contribution = -93.94666515 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KxBHx3.save init_run : 1.66s CPU 1.76s WALL ( 1 calls) electrons : 24.20s CPU 24.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 20.02s CPU 20.30s WALL ( 8 calls) sum_band : 3.60s CPU 3.62s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.49s CPU 0.53s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.08s WALL ( 323 calls) cegterg : 19.19s CPU 19.41s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 152 calls) addusdens : 0.36s CPU 0.37s WALL ( 8 calls) Called by *egterg: h_psi : 15.22s CPU 15.32s WALL ( 593 calls) s_psi : 0.57s CPU 0.65s WALL ( 593 calls) g_psi : 0.03s CPU 0.03s WALL ( 422 calls) cdiaghg : 3.01s CPU 3.06s WALL ( 574 calls) cegterg:over : 0.57s CPU 0.55s WALL ( 422 calls) cegterg:upda : 0.44s CPU 0.46s WALL ( 422 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 152 calls) cdiaghg:chol : 0.19s CPU 0.19s WALL ( 574 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 574 calls) cdiaghg:para : 0.16s CPU 0.18s WALL ( 1148 calls) Called by h_psi: h_psi:vloc : 13.64s CPU 13.71s WALL ( 593 calls) h_psi:vnl : 1.54s CPU 1.57s WALL ( 593 calls) add_vuspsi : 0.80s CPU 0.76s WALL ( 593 calls) General routines calbec : 0.98s CPU 1.06s WALL ( 745 calls) fft : 0.12s CPU 0.12s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 14.76s CPU 14.96s WALL ( 106252 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 4.37s CPU 4.32s WALL ( 106583 calls) PWSCF : 28.12s CPU 29.30s WALL This run was terminated on: 13:45:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=