Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:19 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 121 48 13 5278 1332 203 Max 122 49 14 5281 1356 207 Sum 4357 1759 499 190073 48455 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.7656 a.u. unit-cell volume = 1151.6608 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 11.765576 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 Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 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 Bi 15.00 208.98040 Bi( 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= 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: 190073 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 48455 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 348, 50) NL pseudopotentials 0.36 Mb ( 174, 136) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5279) G-vector shells 0.01 Mb ( 984) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 348, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.21 Mb ( 136, 2, 50) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 41.94264, renormalised to 42.00000 Starting wfc are 66 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 4.6 total cpu time spent up to now is 10.2 secs total energy = -331.18024139 Ry Harris-Foulkes estimate = -331.24963774 Ry estimated scf accuracy < 0.11498618 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 5.0 total cpu time spent up to now is 14.0 secs total energy = -331.20186498 Ry Harris-Foulkes estimate = -331.23662030 Ry estimated scf accuracy < 0.06369513 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.9 total cpu time spent up to now is 17.1 secs total energy = -331.21742127 Ry Harris-Foulkes estimate = -331.21803607 Ry estimated scf accuracy < 0.00175809 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.19E-06, avg # of iterations = 7.8 total cpu time spent up to now is 21.7 secs total energy = -331.21797517 Ry Harris-Foulkes estimate = -331.21797081 Ry estimated scf accuracy < 0.00006470 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.4 total cpu time spent up to now is 24.8 secs total energy = -331.21798501 Ry Harris-Foulkes estimate = -331.21798407 Ry estimated scf accuracy < 0.00000126 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28.5 secs total energy = -331.21798556 Ry Harris-Foulkes estimate = -331.21798556 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 31.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5985 PWs) bands (ev): -27.3064 -27.3064 -26.4527 -26.4527 -26.4436 -26.4436 -18.0335 -18.0335 -18.0335 -18.0335 -15.0536 -15.0536 -15.0490 -15.0490 -15.0490 -15.0490 -10.9847 -10.9847 -10.7200 -10.7200 -10.7200 -10.7200 -10.1648 -10.1648 -10.1021 -10.1021 -9.9026 -9.9026 -9.9026 -9.9026 -9.8352 -9.8352 -9.8352 -9.8352 -4.4057 -4.4057 3.2783 3.2783 4.3801 4.3801 4.7139 4.7139 4.7139 4.7139 7.1649 7.1649 7.1649 7.1649 7.7318 7.7318 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 0.6021 0.6021 0.6021 0.6021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 6060 PWs) bands (ev): -27.3062 -27.3062 -26.4520 -26.4520 -26.4446 -26.4446 -18.0335 -18.0335 -18.0334 -18.0334 -15.0534 -15.0534 -15.0490 -15.0490 -15.0489 -15.0489 -10.9854 -10.9854 -10.7229 -10.7229 -10.7218 -10.7218 -10.1559 -10.1559 -10.1104 -10.1104 -9.8959 -9.8959 -9.8944 -9.8944 -9.8472 -9.8472 -9.8407 -9.8407 -4.3753 -4.3753 3.0477 3.0477 4.0140 4.0140 4.6671 4.6671 5.5520 5.5520 7.2891 7.2892 7.2954 7.2954 7.5997 7.5997 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 0.9793 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 6077 PWs) bands (ev): -27.3059 -27.3059 -26.4499 -26.4499 -26.4470 -26.4470 -18.0335 -18.0335 -18.0333 -18.0333 -15.0532 -15.0532 -15.0489 -15.0489 -15.0488 -15.0488 -10.9865 -10.9865 -10.7272 -10.7272 -10.7247 -10.7247 -10.1427 -10.1427 -10.1220 -10.1220 -9.8809 -9.8809 -9.8808 -9.8808 -9.8671 -9.8671 -9.8538 -9.8538 -4.3270 -4.3270 2.7772 2.7772 3.8854 3.8854 4.5995 4.5995 6.1121 6.1121 7.4725 7.4725 7.4787 7.4787 7.6472 7.6472 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 6060 PWs) bands (ev): -27.3062 -27.3062 -26.4520 -26.4520 -26.4446 -26.4446 -18.0335 -18.0335 -18.0334 -18.0334 -15.0534 -15.0534 -15.0490 -15.0490 -15.0489 -15.0489 -10.9854 -10.9854 -10.7229 -10.7229 -10.7218 -10.7218 -10.1559 -10.1559 -10.1104 -10.1104 -9.8959 -9.8959 -9.8944 -9.8944 -9.8472 -9.8472 -9.8407 -9.8407 -4.3753 -4.3753 3.0477 3.0477 4.0140 4.0140 4.6671 4.6671 5.5520 5.5520 7.2891 7.2892 7.2954 7.2955 7.5997 7.5997 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 0.9793 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 6066 PWs) bands (ev): -27.3062 -27.3062 -26.4519 -26.4519 -26.4448 -26.4448 -18.0334 -18.0334 -18.0334 -18.0334 -15.0534 -15.0534 -15.0490 -15.0490 -15.0489 -15.0489 -10.9857 -10.9857 -10.7263 -10.7263 -10.7200 -10.7200 -10.1530 -10.1530 -10.1141 -10.1141 -9.9007 -9.9007 -9.8850 -9.8850 -9.8568 -9.8568 -9.8353 -9.8353 -4.3665 -4.3665 3.0077 3.0077 3.9926 3.9926 4.6505 4.6505 5.7173 5.7173 7.1159 7.1160 7.1335 7.1336 7.4289 8.0565 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 6085 PWs) bands (ev): -27.3059 -27.3059 -26.4505 -26.4505 -26.4464 -26.4464 -18.0334 -18.0334 -18.0333 -18.0333 -15.0531 -15.0531 -15.0489 -15.0489 -15.0488 -15.0488 -10.9867 -10.9867 -10.7305 -10.7305 -10.7222 -10.7222 -10.1414 -10.1414 -10.1260 -10.1260 -9.8948 -9.8948 -9.8757 -9.8757 -9.8671 -9.8671 -9.8416 -9.8416 -4.3268 -4.3268 2.8529 2.8529 3.8807 3.8807 4.5061 4.5061 6.2121 6.2121 6.9607 6.9607 7.2178 7.2178 7.6785 7.6785 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 ( 6069 PWs) bands (ev): -27.3058 -27.3058 -26.4488 -26.4488 -26.4482 -26.4482 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0488 -15.0488 -15.0488 -15.0488 -10.9870 -10.9870 -10.7295 -10.7295 -10.7255 -10.7255 -10.1393 -10.1393 -10.1272 -10.1272 -9.8881 -9.8881 -9.8837 -9.8837 -9.8582 -9.8582 -9.8505 -9.8505 -4.3113 -4.3113 2.8260 2.8260 3.8025 3.8025 4.4019 4.4019 6.5398 6.5398 6.7609 6.7609 7.6897 7.6897 7.9325 7.9326 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 ( 6057 PWs) bands (ev): -27.3060 -27.3060 -26.4509 -26.4509 -26.4459 -26.4459 -18.0334 -18.0334 -18.0333 -18.0333 -15.0532 -15.0532 -15.0489 -15.0489 -15.0488 -15.0488 -10.9862 -10.9862 -10.7263 -10.7263 -10.7239 -10.7239 -10.1457 -10.1457 -10.1205 -10.1205 -9.8941 -9.8941 -9.8771 -9.8771 -9.8660 -9.8660 -9.8427 -9.8427 -4.3407 -4.3407 2.8947 2.8947 3.8861 3.8861 4.5161 4.5161 6.2542 6.2542 7.0933 7.0934 7.4355 7.4355 7.4971 7.4971 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 ( 6077 PWs) bands (ev): -27.3059 -27.3059 -26.4499 -26.4499 -26.4470 -26.4470 -18.0335 -18.0335 -18.0333 -18.0333 -15.0532 -15.0532 -15.0489 -15.0489 -15.0488 -15.0488 -10.9865 -10.9865 -10.7272 -10.7272 -10.7247 -10.7247 -10.1427 -10.1427 -10.1220 -10.1220 -9.8809 -9.8809 -9.8808 -9.8808 -9.8671 -9.8671 -9.8538 -9.8538 -4.3270 -4.3270 2.7772 2.7772 3.8854 3.8854 4.5995 4.5995 6.1121 6.1121 7.4725 7.4725 7.4787 7.4787 7.6472 7.6472 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 6085 PWs) bands (ev): -27.3059 -27.3059 -26.4505 -26.4505 -26.4464 -26.4464 -18.0334 -18.0334 -18.0333 -18.0333 -15.0531 -15.0531 -15.0489 -15.0489 -15.0488 -15.0488 -10.9867 -10.9867 -10.7305 -10.7305 -10.7222 -10.7222 -10.1414 -10.1414 -10.1260 -10.1260 -9.8948 -9.8948 -9.8757 -9.8757 -9.8671 -9.8671 -9.8416 -9.8416 -4.3268 -4.3268 2.8529 2.8529 3.8807 3.8807 4.5061 4.5061 6.2121 6.2121 6.9607 6.9607 7.2178 7.2178 7.6785 7.6785 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 ( 6078 PWs) bands (ev): -27.3057 -27.3057 -26.4505 -26.4505 -26.4466 -26.4466 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0489 -15.0489 -15.0487 -15.0487 -10.9874 -10.9874 -10.7363 -10.7363 -10.7198 -10.7198 -10.1368 -10.1368 -10.1346 -10.1346 -9.8975 -9.8975 -9.8870 -9.8870 -9.8542 -9.8542 -9.8363 -9.8363 -4.3104 -4.3104 2.8369 2.8369 3.9389 3.9389 4.5644 4.5644 5.7198 5.7198 6.4002 6.4002 7.7232 7.7232 8.1943 8.1943 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 ( 6046 PWs) bands (ev): -27.3056 -27.3056 -26.4496 -26.4496 -26.4476 -26.4476 -18.0334 -18.0334 -18.0333 -18.0333 -15.0529 -15.0529 -15.0488 -15.0488 -15.0487 -15.0487 -10.9875 -10.9875 -10.7356 -10.7356 -10.7220 -10.7220 -10.1403 -10.1403 -10.1303 -10.1303 -9.8942 -9.8942 -9.8912 -9.8912 -9.8487 -9.8487 -9.8419 -9.8419 -4.3012 -4.3012 2.8701 2.8701 3.8501 3.8501 4.3660 4.3660 5.8582 5.8582 6.7405 6.7405 7.9404 7.9404 8.2621 8.2621 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 ( 6069 PWs) bands (ev): -27.3058 -27.3058 -26.4488 -26.4488 -26.4482 -26.4482 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0488 -15.0488 -15.0488 -15.0488 -10.9870 -10.9870 -10.7295 -10.7295 -10.7255 -10.7255 -10.1393 -10.1393 -10.1272 -10.1272 -9.8881 -9.8881 -9.8837 -9.8837 -9.8582 -9.8582 -9.8505 -9.8505 -4.3113 -4.3113 2.8260 2.8260 3.8025 3.8025 4.4019 4.4019 6.5398 6.5398 6.7609 6.7609 7.6897 7.6897 7.9325 7.9326 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 ( 6085 PWs) bands (ev): -27.3059 -27.3059 -26.4505 -26.4505 -26.4464 -26.4464 -18.0334 -18.0334 -18.0333 -18.0333 -15.0531 -15.0531 -15.0489 -15.0489 -15.0488 -15.0488 -10.9867 -10.9867 -10.7305 -10.7305 -10.7222 -10.7222 -10.1414 -10.1414 -10.1260 -10.1260 -9.8948 -9.8948 -9.8757 -9.8757 -9.8671 -9.8671 -9.8416 -9.8416 -4.3268 -4.3268 2.8529 2.8529 3.8807 3.8807 4.5061 4.5061 6.2121 6.2121 6.9607 6.9607 7.2178 7.2178 7.6785 7.6785 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 ( 6057 PWs) bands (ev): -27.3060 -27.3060 -26.4509 -26.4509 -26.4459 -26.4459 -18.0334 -18.0334 -18.0333 -18.0333 -15.0532 -15.0532 -15.0489 -15.0489 -15.0488 -15.0488 -10.9862 -10.9862 -10.7263 -10.7263 -10.7239 -10.7239 -10.1457 -10.1457 -10.1205 -10.1205 -9.8941 -9.8941 -9.8771 -9.8771 -9.8660 -9.8660 -9.8427 -9.8427 -4.3407 -4.3407 2.8947 2.8947 3.8861 3.8861 4.5161 4.5161 6.2542 6.2542 7.0934 7.0934 7.4355 7.4355 7.4971 7.4971 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 ( 6052 PWs) bands (ev): -27.3057 -27.3057 -26.4494 -26.4494 -26.4477 -26.4477 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0488 -15.0488 -15.0487 -15.0487 -10.9873 -10.9873 -10.7330 -10.7330 -10.7237 -10.7237 -10.1386 -10.1386 -10.1303 -10.1303 -9.8937 -9.8937 -9.8873 -9.8873 -9.8527 -9.8527 -9.8440 -9.8440 -4.3052 -4.3052 2.8773 2.8773 3.8337 3.8337 4.2761 4.2761 6.1833 6.1833 7.1472 7.1472 7.3578 7.3578 8.0523 8.0524 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 ( 6069 PWs) bands (ev): -27.3058 -27.3058 -26.4488 -26.4488 -26.4482 -26.4482 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0488 -15.0488 -15.0488 -15.0488 -10.9870 -10.9870 -10.7295 -10.7295 -10.7255 -10.7255 -10.1393 -10.1393 -10.1272 -10.1272 -9.8881 -9.8881 -9.8837 -9.8837 -9.8582 -9.8582 -9.8505 -9.8505 -4.3113 -4.3113 2.8260 2.8260 3.8025 3.8025 4.4019 4.4019 6.5398 6.5398 6.7609 6.7609 7.6897 7.6897 7.9325 7.9326 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 ( 6052 PWs) bands (ev): -27.3057 -27.3057 -26.4494 -26.4494 -26.4477 -26.4477 -18.0334 -18.0334 -18.0333 -18.0333 -15.0530 -15.0530 -15.0488 -15.0488 -15.0487 -15.0487 -10.9873 -10.9873 -10.7330 -10.7330 -10.7237 -10.7237 -10.1386 -10.1386 -10.1303 -10.1303 -9.8937 -9.8937 -9.8873 -9.8873 -9.8527 -9.8527 -9.8440 -9.8440 -4.3052 -4.3052 2.8773 2.8773 3.8337 3.8337 4.2761 4.2761 6.1833 6.1833 7.1472 7.1472 7.3578 7.3578 8.0522 8.0523 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 ( 6046 PWs) bands (ev): -27.3056 -27.3056 -26.4496 -26.4496 -26.4476 -26.4476 -18.0334 -18.0334 -18.0333 -18.0333 -15.0529 -15.0529 -15.0488 -15.0488 -15.0487 -15.0487 -10.9875 -10.9875 -10.7356 -10.7356 -10.7220 -10.7220 -10.1403 -10.1403 -10.1303 -10.1303 -9.8942 -9.8942 -9.8912 -9.8912 -9.8487 -9.8487 -9.8419 -9.8419 -4.3012 -4.3012 2.8701 2.8701 3.8501 3.8501 4.3660 4.3660 5.8582 5.8582 6.7405 6.7405 7.9404 7.9404 8.2620 8.2620 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 4.7196 ev ! total energy = -331.21798558 Ry Harris-Foulkes estimate = -331.21798559 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.62259794 Ry hartree contribution = 89.26552967 Ry xc contribution = -65.97000164 Ry ewald contribution = -198.89087745 Ry smearing contrib. (-TS) = -0.00003823 Ry convergence has been achieved in 7 iterations Writing output data file K3Bi.save init_run : 1.48s CPU 1.60s WALL ( 1 calls) electrons : 26.58s CPU 28.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.05s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 20.92s CPU 21.20s WALL ( 8 calls) sum_band : 4.47s CPU 5.19s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.10s WALL ( 8 calls) newd : 1.10s CPU 1.82s WALL ( 8 calls) mix_rho : 0.07s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 323 calls) cegterg : 19.84s CPU 20.12s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.65s WALL ( 152 calls) addusdens : 0.76s CPU 1.44s WALL ( 8 calls) Called by *egterg: h_psi : 14.17s CPU 14.37s WALL ( 824 calls) s_psi : 0.52s CPU 0.61s WALL ( 824 calls) g_psi : 0.04s CPU 0.03s WALL ( 653 calls) cdiaghg : 4.46s CPU 4.24s WALL ( 786 calls) cegterg:over : 0.48s CPU 0.53s WALL ( 653 calls) cegterg:upda : 0.44s CPU 0.56s WALL ( 653 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 152 calls) cdiaghg:chol : 0.32s CPU 0.25s WALL ( 786 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 786 calls) cdiaghg:para : 0.24s CPU 0.24s WALL ( 1572 calls) Called by h_psi: h_psi:vloc : 12.70s CPU 12.93s WALL ( 824 calls) h_psi:vnl : 1.43s CPU 1.40s WALL ( 824 calls) add_vuspsi : 0.70s CPU 0.70s WALL ( 824 calls) General routines calbec : 0.86s CPU 0.92s WALL ( 976 calls) fft : 0.24s CPU 0.25s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 13.69s CPU 13.83s WALL ( 97356 calls) interpolate : 0.10s CPU 0.08s WALL ( 64 calls) Parallel routines fft_scatter : 4.23s CPU 4.18s WALL ( 97662 calls) PWSCF : 30.95s CPU 33.85s WALL This run was terminated on: 14:25:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=