Program PWSCF v.5.1.1 starts on 19Jul2015 at 15:25: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 36 9 8430 2142 301 Max 90 37 10 8438 2169 314 Sum 4303 1735 475 404859 103427 14813 bravais-lattice index = 14 lattice parameter (alat) = 11.6974 a.u. unit-cell volume = 2453.1314 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.697404 celldm(2)= 1.000000 celldm(3)= 1.769790 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.769790 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.565039 ) PseudoPot. # 1 for Bi read from file: /home/autes/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: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) K 9.00 39.09830 K( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8848950 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8848950 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1883463), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1883463), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1883463), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1883463), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 404859 G-vectors FFT dimensions: ( 80, 80, 144) Smooth grid: 103427 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 550, 100) NL pseudopotentials 1.14 Mb ( 275, 272) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 8431) G-vector shells 0.03 Mb ( 4022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.36 Mb ( 550, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 83.88529, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 41.1 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 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 = 3.86E-04, avg # of iterations = 6.6 total cpu time spent up to now is 69.8 secs total energy = -662.43061976 Ry Harris-Foulkes estimate = -662.53294512 Ry estimated scf accuracy < 0.30323751 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.2 total cpu time spent up to now is 81.4 secs total energy = -662.44798949 Ry Harris-Foulkes estimate = -662.45864834 Ry estimated scf accuracy < 0.04454745 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-05, avg # of iterations = 6.4 total cpu time spent up to now is 97.0 secs total energy = -662.45021162 Ry Harris-Foulkes estimate = -662.45157235 Ry estimated scf accuracy < 0.00874016 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.1 total cpu time spent up to now is 109.0 secs total energy = -662.45105768 Ry Harris-Foulkes estimate = -662.45099778 Ry estimated scf accuracy < 0.00066050 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.86E-07, avg # of iterations = 10.6 total cpu time spent up to now is 127.5 secs total energy = -662.45109707 Ry Harris-Foulkes estimate = -662.45113326 Ry estimated scf accuracy < 0.00010421 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-07, avg # of iterations = 5.6 total cpu time spent up to now is 141.4 secs total energy = -662.45111874 Ry Harris-Foulkes estimate = -662.45111708 Ry estimated scf accuracy < 0.00000382 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-09, avg # of iterations = 4.0 total cpu time spent up to now is 155.0 secs total energy = -662.45111935 Ry Harris-Foulkes estimate = -662.45112067 Ry estimated scf accuracy < 0.00000347 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 166.5 secs total energy = -662.45112019 Ry Harris-Foulkes estimate = -662.45112015 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-11, avg # of iterations = 3.6 total cpu time spent up to now is 180.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12933 PWs) bands (ev): -27.1299 -27.1299 -27.1144 -27.1144 -27.1139 -27.1139 -27.0985 -27.0985 -26.8611 -26.8611 -26.8611 -26.8611 -18.4605 -18.4605 -18.4604 -18.4604 -18.4551 -18.4551 -18.4551 -18.4551 -15.4822 -15.4822 -15.4817 -15.4817 -15.4746 -15.4746 -15.4746 -15.4746 -15.4739 -15.4739 -15.4738 -15.4738 -10.8489 -10.8489 -10.8252 -10.8252 -10.8035 -10.8035 -10.7625 -10.7625 -10.6002 -10.6002 -10.5972 -10.5972 -10.5654 -10.5654 -10.5622 -10.5622 -10.5532 -10.5532 -10.5531 -10.5531 -10.5222 -10.5222 -10.4857 -10.4857 -10.4818 -10.4818 -10.4519 -10.4519 -10.3124 -10.3124 -10.3017 -10.3017 -10.2502 -10.2502 -10.2453 -10.2453 -4.8914 -4.8914 -4.8227 -4.8227 2.3532 2.3532 2.7246 2.7246 3.4422 3.4422 3.8854 3.8854 4.1037 4.1037 4.1610 4.1610 4.1819 4.1819 5.6817 5.6817 6.8008 6.8008 6.9749 6.9749 6.9842 6.9842 7.1909 7.1909 7.1912 7.1912 7.1959 7.1959 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9096 0.9096 0.6841 0.6841 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 0.1883 ( 12927 PWs) bands (ev): -27.1278 -27.1278 -27.1220 -27.1220 -27.1063 -27.1063 -27.1005 -27.1005 -26.8611 -26.8611 -26.8611 -26.8611 -18.4604 -18.4604 -18.4604 -18.4604 -18.4551 -18.4551 -18.4551 -18.4551 -15.4821 -15.4821 -15.4818 -15.4818 -15.4746 -15.4746 -15.4746 -15.4746 -15.4739 -15.4739 -15.4738 -15.4738 -10.8451 -10.8451 -10.8348 -10.8348 -10.7900 -10.7900 -10.7712 -10.7712 -10.5914 -10.5914 -10.5892 -10.5892 -10.5766 -10.5766 -10.5664 -10.5664 -10.5598 -10.5598 -10.5553 -10.5553 -10.5099 -10.5099 -10.4928 -10.4928 -10.4723 -10.4723 -10.4579 -10.4579 -10.3099 -10.3099 -10.3046 -10.3046 -10.2490 -10.2490 -10.2465 -10.2465 -4.8735 -4.8735 -4.8392 -4.8392 2.4280 2.4280 2.6159 2.6159 3.4564 3.4564 3.5757 3.5757 4.1229 4.1229 4.1620 4.1620 4.7717 4.7717 5.5064 5.5064 6.5537 6.5537 6.9153 6.9153 7.0482 7.0482 7.0593 7.0594 7.1632 7.1632 7.1686 7.1686 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9032 0.9032 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 12930 PWs) bands (ev): -27.1277 -27.1277 -27.1161 -27.1161 -27.1120 -27.1120 -27.1004 -27.1004 -26.8613 -26.8613 -26.8612 -26.8612 -18.4605 -18.4605 -18.4604 -18.4604 -18.4549 -18.4549 -18.4549 -18.4549 -15.4823 -15.4823 -15.4819 -15.4819 -15.4741 -15.4741 -15.4741 -15.4741 -15.4738 -15.4738 -15.4737 -15.4737 -10.8468 -10.8468 -10.8242 -10.8242 -10.8106 -10.8106 -10.7742 -10.7742 -10.6155 -10.6155 -10.6028 -10.6028 -10.5953 -10.5953 -10.5691 -10.5691 -10.5395 -10.5395 -10.5307 -10.5307 -10.5165 -10.5165 -10.4879 -10.4879 -10.4672 -10.4672 -10.4477 -10.4477 -10.3085 -10.3085 -10.3051 -10.3051 -10.2517 -10.2517 -10.2495 -10.2495 -4.8453 -4.8453 -4.7962 -4.7962 2.4114 2.4114 2.5220 2.5220 3.3358 3.3358 3.5211 3.5211 3.9411 3.9411 4.1547 4.1547 5.0760 5.0760 5.9068 5.9068 6.2053 6.2053 6.7827 6.7827 6.9590 6.9590 7.1321 7.1321 7.1380 7.1380 7.4710 7.4710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9410 0.9410 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 0.0000 0.0000 k = 0.0000 0.2887 0.1883 ( 12938 PWs) bands (ev): -27.1259 -27.1259 -27.1211 -27.1211 -27.1070 -27.1070 -27.1022 -27.1022 -26.8613 -26.8613 -26.8613 -26.8613 -18.4605 -18.4605 -18.4604 -18.4604 -18.4549 -18.4549 -18.4549 -18.4549 -15.4822 -15.4822 -15.4820 -15.4820 -15.4741 -15.4741 -15.4741 -15.4741 -15.4738 -15.4738 -15.4737 -15.4737 -10.8432 -10.8432 -10.8337 -10.8337 -10.7977 -10.7977 -10.7813 -10.7813 -10.6134 -10.6134 -10.6043 -10.6043 -10.5909 -10.5909 -10.5757 -10.5757 -10.5420 -10.5420 -10.5317 -10.5317 -10.5074 -10.5074 -10.4910 -10.4910 -10.4633 -10.4633 -10.4530 -10.4530 -10.3077 -10.3077 -10.3060 -10.3060 -10.2510 -10.2510 -10.2499 -10.2499 -4.8322 -4.8322 -4.8076 -4.8076 2.4175 2.4175 2.4747 2.4747 3.3895 3.3895 3.4770 3.4770 3.9867 3.9867 4.0930 4.0930 5.2807 5.2807 5.6895 5.6895 6.4114 6.4115 6.7412 6.7412 6.9114 6.9114 7.0819 7.0819 7.1049 7.1049 7.3609 7.3609 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 12918 PWs) bands (ev): -27.1243 -27.1243 -27.1191 -27.1191 -27.1088 -27.1088 -27.1036 -27.1036 -26.8615 -26.8615 -26.8614 -26.8614 -18.4605 -18.4605 -18.4605 -18.4605 -18.4548 -18.4548 -18.4548 -18.4548 -15.4823 -15.4823 -15.4822 -15.4822 -15.4738 -15.4738 -15.4738 -15.4738 -15.4735 -15.4735 -15.4735 -15.4735 -10.8409 -10.8409 -10.8333 -10.8333 -10.8106 -10.8106 -10.7852 -10.7852 -10.6375 -10.6375 -10.6080 -10.6080 -10.6055 -10.6055 -10.5626 -10.5626 -10.5467 -10.5467 -10.5210 -10.5210 -10.4941 -10.4941 -10.4940 -10.4940 -10.4556 -10.4556 -10.4490 -10.4490 -10.3065 -10.3065 -10.3065 -10.3065 -10.2545 -10.2545 -10.2511 -10.2511 -4.7940 -4.7940 -4.7753 -4.7753 2.3820 2.3820 2.3915 2.3915 3.3697 3.3697 3.4592 3.4592 3.9400 3.9400 4.0999 4.0999 5.4358 5.4358 5.5743 5.5743 5.8836 5.8836 6.7450 6.7450 6.7743 6.7743 6.9517 6.9517 7.5082 7.5082 7.8728 7.8728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 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 0.0000 0.0000 k = 0.0000-0.5774 0.1883 ( 12898 PWs) bands (ev): -27.1232 -27.1232 -27.1208 -27.1208 -27.1071 -27.1071 -27.1046 -27.1046 -26.8615 -26.8615 -26.8614 -26.8614 -18.4605 -18.4605 -18.4605 -18.4605 -18.4548 -18.4548 -18.4548 -18.4548 -15.4823 -15.4823 -15.4822 -15.4822 -15.4738 -15.4738 -15.4738 -15.4738 -15.4735 -15.4735 -15.4735 -15.4735 -10.8389 -10.8389 -10.8352 -10.8352 -10.8040 -10.8040 -10.7914 -10.7914 -10.6330 -10.6330 -10.6175 -10.6175 -10.5983 -10.5983 -10.5788 -10.5788 -10.5278 -10.5278 -10.5190 -10.5190 -10.5005 -10.5005 -10.4951 -10.4951 -10.4542 -10.4542 -10.4504 -10.4504 -10.3066 -10.3066 -10.3065 -10.3065 -10.2536 -10.2536 -10.2518 -10.2518 -4.7884 -4.7884 -4.7790 -4.7790 2.3514 2.3514 2.3688 2.3688 3.4106 3.4106 3.4603 3.4603 3.9984 3.9984 4.1157 4.1157 5.2462 5.2462 5.4680 5.4680 6.3768 6.3768 6.4691 6.4691 6.8724 6.8725 7.0837 7.0838 7.1267 7.1267 7.5745 7.5746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 12929 PWs) bands (ev): -27.1243 -27.1243 -27.1191 -27.1191 -27.1088 -27.1088 -27.1036 -27.1036 -26.8615 -26.8615 -26.8614 -26.8614 -18.4605 -18.4605 -18.4605 -18.4605 -18.4549 -18.4549 -18.4547 -18.4547 -15.4824 -15.4824 -15.4822 -15.4822 -15.4739 -15.4739 -15.4738 -15.4738 -15.4735 -15.4735 -15.4733 -15.4733 -10.8426 -10.8426 -10.8330 -10.8330 -10.8064 -10.8064 -10.7877 -10.7877 -10.6514 -10.6514 -10.6062 -10.6062 -10.5820 -10.5820 -10.5612 -10.5612 -10.5463 -10.5463 -10.5357 -10.5357 -10.5105 -10.5105 -10.4762 -10.4762 -10.4615 -10.4615 -10.4430 -10.4430 -10.3105 -10.3105 -10.3018 -10.3018 -10.2542 -10.2542 -10.2525 -10.2525 -4.7954 -4.7954 -4.7747 -4.7747 2.4043 2.4043 2.4613 2.4613 3.4248 3.4248 3.4570 3.4570 3.6919 3.6919 3.9565 3.9565 5.5577 5.5577 5.7481 5.7481 6.2675 6.2675 6.4979 6.4979 6.7865 6.7865 6.9992 6.9992 7.4503 7.4503 7.7815 7.7820 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330 0.1883 ( 12921 PWs) bands (ev): -27.1233 -27.1233 -27.1208 -27.1208 -27.1071 -27.1071 -27.1046 -27.1046 -26.8615 -26.8615 -26.8614 -26.8614 -18.4605 -18.4605 -18.4605 -18.4605 -18.4549 -18.4549 -18.4547 -18.4547 -15.4823 -15.4823 -15.4822 -15.4822 -15.4739 -15.4739 -15.4738 -15.4738 -15.4735 -15.4735 -15.4733 -15.4733 -10.8399 -10.8399 -10.8341 -10.8341 -10.8028 -10.8028 -10.7926 -10.7926 -10.6434 -10.6434 -10.6216 -10.6216 -10.5810 -10.5810 -10.5645 -10.5645 -10.5445 -10.5445 -10.5231 -10.5231 -10.5070 -10.5070 -10.4862 -10.4862 -10.4606 -10.4606 -10.4429 -10.4429 -10.3103 -10.3103 -10.3019 -10.3019 -10.2537 -10.2537 -10.2528 -10.2528 -4.7893 -4.7893 -4.7789 -4.7789 2.3894 2.3894 2.4280 2.4280 3.3658 3.3658 3.4499 3.4499 3.8209 3.8209 4.0243 4.0243 5.5084 5.5084 5.6243 5.6243 6.1881 6.1881 6.4303 6.4303 6.9531 6.9531 7.1677 7.1677 7.4723 7.4723 7.5548 7.5548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.1924 ev ! total energy = -662.45112030 Ry Harris-Foulkes estimate = -662.45112022 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.67032430 Ry hartree contribution = 194.16821791 Ry xc contribution = -131.98724388 Ry ewald contribution = -379.96163554 Ry smearing contrib. (-TS) = -0.00013449 Ry convergence has been achieved in 9 iterations Writing output data file K3Bi.save init_run : 12.08s CPU 19.72s WALL ( 1 calls) electrons : 136.27s CPU 139.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 4.69s WALL ( 1 calls) potinit : 0.56s CPU 1.97s WALL ( 1 calls) Called by electrons: c_bands : 99.17s CPU 100.53s WALL ( 10 calls) sum_band : 20.55s CPU 20.94s WALL ( 10 calls) v_of_rho : 0.49s CPU 1.23s WALL ( 10 calls) v_h : 0.08s CPU 0.08s WALL ( 10 calls) v_xc : 0.41s CPU 0.83s WALL ( 10 calls) newd : 17.32s CPU 17.55s WALL ( 10 calls) mix_rho : 0.47s CPU 1.42s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.27s WALL ( 168 calls) cegterg : 95.09s CPU 96.17s WALL ( 80 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.27s WALL ( 80 calls) addusdens : 7.89s CPU 7.92s WALL ( 10 calls) Called by *egterg: h_psi : 44.84s CPU 46.01s WALL ( 494 calls) s_psi : 6.98s CPU 7.06s WALL ( 494 calls) g_psi : 0.10s CPU 0.10s WALL ( 406 calls) cdiaghg : 29.61s CPU 29.71s WALL ( 478 calls) cegterg:over : 6.54s CPU 6.46s WALL ( 406 calls) cegterg:upda : 2.82s CPU 2.88s WALL ( 406 calls) cegterg:last : 1.33s CPU 1.34s WALL ( 80 calls) Called by h_psi: h_psi:vloc : 31.46s CPU 31.84s WALL ( 494 calls) h_psi:vnl : 13.22s CPU 13.98s WALL ( 494 calls) add_vuspsi : 5.79s CPU 5.97s WALL ( 494 calls) General routines calbec : 10.19s CPU 10.64s WALL ( 574 calls) fft : 1.22s CPU 2.62s WALL ( 304 calls) ffts : 0.06s CPU 0.08s WALL ( 80 calls) fftw : 34.12s CPU 34.42s WALL ( 97960 calls) interpolate : 0.33s CPU 0.35s WALL ( 80 calls) Parallel routines fft_scatter : 20.28s CPU 20.38s WALL ( 98344 calls) PWSCF : 2m37.26s CPU 3m 8.11s WALL This run was terminated on: 15:28:13 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=