Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 2:30:33 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 24 6 5585 1412 200 Max 60 25 7 5598 1449 213 Sum 4303 1735 475 402459 102827 14765 bravais-lattice index = 14 lattice parameter (alat) = 11.6747 a.u. unit-cell volume = 2438.7220 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.674727 celldm(2)= 1.000000 celldm(3)= 1.769667 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 1.769667 ) 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 0.565078 ) 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) 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 ) ( -0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( -0.8848333 ) 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 ) ( -0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( -0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( 0.8848333 ) 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 ) ( -0.8848333 ) 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 ) ( -0.8848333 ) 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 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1883594), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1883594), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1883594), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1883594), 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: 402459 G-vectors FFT dimensions: ( 80, 80, 144) Smooth grid: 102827 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 390, 100) NL pseudopotentials 0.81 Mb ( 195, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5587) G-vector shells 0.02 Mb ( 2733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 390, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.83 Mb ( 272, 2, 100) Arrays for rho mixing 1.56 Mb ( 12800, 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 6.3 secs per-process dynamical memory: 47.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 5.6 total cpu time spent up to now is 19.4 secs total energy = -662.35172288 Ry Harris-Foulkes estimate = -662.53257579 Ry estimated scf accuracy < 0.30302588 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.9 total cpu time spent up to now is 26.7 secs total energy = -662.40647623 Ry Harris-Foulkes estimate = -662.50228775 Ry estimated scf accuracy < 0.17754076 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.4 secs total energy = -662.44922695 Ry Harris-Foulkes estimate = -662.45054974 Ry estimated scf accuracy < 0.00421579 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.02E-06, avg # of iterations = 11.2 total cpu time spent up to now is 43.6 secs total energy = -662.45065649 Ry Harris-Foulkes estimate = -662.45064595 Ry estimated scf accuracy < 0.00017214 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 5.1 total cpu time spent up to now is 50.3 secs total energy = -662.45068163 Ry Harris-Foulkes estimate = -662.45067879 Ry estimated scf accuracy < 0.00000483 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 4.0 total cpu time spent up to now is 56.7 secs total energy = -662.45068302 Ry Harris-Foulkes estimate = -662.45068301 Ry estimated scf accuracy < 0.00000036 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 62.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12873 PWs) bands (ev): -27.0837 -27.0837 -27.0678 -27.0678 -27.0673 -27.0673 -27.0515 -27.0515 -26.8143 -26.8143 -26.8142 -26.8142 -18.4175 -18.4175 -18.4174 -18.4174 -18.4121 -18.4121 -18.4121 -18.4121 -15.4395 -15.4395 -15.4389 -15.4389 -15.4319 -15.4319 -15.4318 -15.4318 -15.4311 -15.4311 -15.4309 -15.4309 -10.8039 -10.8039 -10.7799 -10.7799 -10.7581 -10.7581 -10.7162 -10.7162 -10.5555 -10.5555 -10.5524 -10.5524 -10.5199 -10.5199 -10.5162 -10.5162 -10.5075 -10.5075 -10.5067 -10.5067 -10.4762 -10.4762 -10.4388 -10.4388 -10.4351 -10.4351 -10.4051 -10.4051 -10.2664 -10.2664 -10.2553 -10.2553 -10.2040 -10.2040 -10.1989 -10.1989 -4.8549 -4.8549 -4.7845 -4.7845 2.3883 2.3883 2.7609 2.7609 3.4798 3.4798 3.9320 3.9320 4.1397 4.1397 4.1990 4.1990 4.2202 4.2202 5.7392 5.7392 6.8526 6.8526 7.0151 7.0151 7.0246 7.0246 7.2401 7.2401 7.2404 7.2404 7.2479 7.2479 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 0.9987 0.9987 0.9108 0.9108 0.6813 0.6813 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 0.1884 ( 12866 PWs) bands (ev): -27.0815 -27.0815 -27.0756 -27.0756 -27.0595 -27.0595 -27.0536 -27.0536 -26.8143 -26.8143 -26.8143 -26.8143 -18.4175 -18.4175 -18.4174 -18.4174 -18.4121 -18.4121 -18.4121 -18.4121 -15.4393 -15.4393 -15.4391 -15.4391 -15.4319 -15.4319 -15.4318 -15.4318 -15.4310 -15.4310 -15.4310 -15.4310 -10.8001 -10.8001 -10.7897 -10.7897 -10.7443 -10.7443 -10.7251 -10.7251 -10.5465 -10.5465 -10.5443 -10.5443 -10.5314 -10.5314 -10.5210 -10.5210 -10.5137 -10.5137 -10.5089 -10.5089 -10.4636 -10.4636 -10.4460 -10.4460 -10.4256 -10.4256 -10.4111 -10.4111 -10.2638 -10.2638 -10.2583 -10.2583 -10.2027 -10.2027 -10.2001 -10.2001 -4.8365 -4.8365 -4.8013 -4.8013 2.4634 2.4634 2.6522 2.6522 3.4941 3.4941 3.6149 3.6149 4.1595 4.1595 4.1998 4.1998 4.8187 4.8187 5.5619 5.5619 6.6022 6.6022 6.9672 6.9672 7.0905 7.0905 7.1018 7.1019 7.2108 7.2111 7.2166 7.2166 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 0.9946 0.9946 0.9058 0.9058 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 ( 12850 PWs) bands (ev): -27.0814 -27.0814 -27.0696 -27.0696 -27.0653 -27.0653 -27.0535 -27.0535 -26.8145 -26.8145 -26.8144 -26.8144 -18.4176 -18.4176 -18.4175 -18.4175 -18.4120 -18.4120 -18.4120 -18.4120 -15.4396 -15.4396 -15.4392 -15.4392 -15.4313 -15.4313 -15.4313 -15.4313 -15.4310 -15.4310 -15.4308 -15.4308 -10.8019 -10.8019 -10.7792 -10.7792 -10.7652 -10.7652 -10.7282 -10.7282 -10.5708 -10.5708 -10.5581 -10.5581 -10.5501 -10.5501 -10.5236 -10.5236 -10.4935 -10.4935 -10.4845 -10.4845 -10.4700 -10.4700 -10.4410 -10.4410 -10.4202 -10.4202 -10.4006 -10.4006 -10.2622 -10.2622 -10.2588 -10.2588 -10.2055 -10.2055 -10.2032 -10.2032 -4.8077 -4.8077 -4.7574 -4.7574 2.4472 2.4472 2.5579 2.5579 3.3729 3.3729 3.5597 3.5597 3.9805 3.9805 4.1930 4.1930 5.1233 5.1233 5.9505 5.9505 6.2559 6.2559 6.8375 6.8375 7.0028 7.0028 7.1824 7.1825 7.1883 7.1883 7.5190 7.5190 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 0.9406 0.9406 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 0.1884 ( 12854 PWs) bands (ev): -27.0796 -27.0796 -27.0747 -27.0747 -27.0602 -27.0602 -27.0553 -27.0553 -26.8145 -26.8145 -26.8144 -26.8144 -18.4175 -18.4175 -18.4175 -18.4175 -18.4120 -18.4120 -18.4120 -18.4120 -15.4395 -15.4395 -15.4392 -15.4392 -15.4313 -15.4313 -15.4313 -15.4313 -15.4309 -15.4309 -15.4309 -15.4309 -10.7983 -10.7983 -10.7887 -10.7887 -10.7522 -10.7522 -10.7355 -10.7355 -10.5687 -10.5687 -10.5594 -10.5594 -10.5457 -10.5457 -10.5304 -10.5304 -10.4959 -10.4959 -10.4855 -10.4855 -10.4608 -10.4608 -10.4441 -10.4441 -10.4163 -10.4163 -10.4059 -10.4059 -10.2614 -10.2614 -10.2597 -10.2597 -10.2048 -10.2048 -10.2036 -10.2036 -4.7943 -4.7943 -4.7691 -4.7691 2.4531 2.4531 2.5105 2.5105 3.4272 3.4272 3.5153 3.5153 4.0257 4.0257 4.1313 4.1313 5.3279 5.3279 5.7350 5.7350 6.4634 6.4634 6.7960 6.7960 6.9600 6.9600 7.1261 7.1261 7.1528 7.1528 7.4068 7.4069 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 ( 12838 PWs) bands (ev): -27.0779 -27.0779 -27.0726 -27.0726 -27.0620 -27.0620 -27.0567 -27.0567 -26.8147 -26.8147 -26.8146 -26.8146 -18.4176 -18.4176 -18.4175 -18.4175 -18.4118 -18.4118 -18.4118 -18.4118 -15.4396 -15.4396 -15.4394 -15.4394 -15.4310 -15.4310 -15.4309 -15.4309 -15.4307 -15.4307 -15.4306 -15.4306 -10.7960 -10.7960 -10.7886 -10.7886 -10.7653 -10.7653 -10.7393 -10.7393 -10.5932 -10.5932 -10.5635 -10.5635 -10.5604 -10.5604 -10.5172 -10.5172 -10.5010 -10.5010 -10.4745 -10.4745 -10.4471 -10.4471 -10.4470 -10.4470 -10.4084 -10.4084 -10.4018 -10.4018 -10.2603 -10.2603 -10.2602 -10.2602 -10.2084 -10.2084 -10.2048 -10.2048 -4.7553 -4.7553 -4.7361 -4.7361 2.4178 2.4178 2.4272 2.4272 3.4069 3.4069 3.4974 3.4974 3.9801 3.9801 4.1391 4.1391 5.4783 5.4783 5.6179 5.6179 5.9389 5.9389 6.7934 6.7934 6.8233 6.8233 6.9982 6.9982 7.5594 7.5594 7.9225 7.9228 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 0.9988 0.9988 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 0.1884 ( 12844 PWs) bands (ev): -27.0769 -27.0769 -27.0743 -27.0743 -27.0603 -27.0603 -27.0578 -27.0578 -26.8147 -26.8147 -26.8146 -26.8146 -18.4176 -18.4176 -18.4176 -18.4176 -18.4118 -18.4118 -18.4118 -18.4118 -15.4395 -15.4395 -15.4394 -15.4394 -15.4310 -15.4310 -15.4310 -15.4310 -15.4307 -15.4307 -15.4306 -15.4306 -10.7940 -10.7940 -10.7904 -10.7904 -10.7587 -10.7587 -10.7457 -10.7457 -10.5886 -10.5886 -10.5729 -10.5729 -10.5534 -10.5534 -10.5337 -10.5337 -10.4818 -10.4818 -10.4726 -10.4726 -10.4537 -10.4537 -10.4481 -10.4481 -10.4070 -10.4070 -10.4033 -10.4033 -10.2604 -10.2604 -10.2602 -10.2602 -10.2074 -10.2074 -10.2055 -10.2055 -4.7495 -4.7495 -4.7399 -4.7399 2.3868 2.3868 2.4044 2.4044 3.4483 3.4483 3.4985 3.4985 4.0381 4.0381 4.1551 4.1551 5.2908 5.2908 5.5123 5.5123 6.4249 6.4249 6.5215 6.5215 6.9216 6.9216 7.1341 7.1341 7.1754 7.1754 7.6203 7.6203 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 0.9961 0.9961 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 ( 12837 PWs) bands (ev): -27.0779 -27.0779 -27.0726 -27.0726 -27.0620 -27.0620 -27.0567 -27.0567 -26.8147 -26.8147 -26.8146 -26.8146 -18.4176 -18.4176 -18.4175 -18.4175 -18.4120 -18.4120 -18.4117 -18.4117 -15.4396 -15.4396 -15.4394 -15.4394 -15.4311 -15.4311 -15.4310 -15.4310 -15.4307 -15.4307 -15.4305 -15.4305 -10.7978 -10.7978 -10.7882 -10.7882 -10.7608 -10.7608 -10.7419 -10.7419 -10.6075 -10.6075 -10.5612 -10.5612 -10.5370 -10.5370 -10.5157 -10.5157 -10.5004 -10.5004 -10.4897 -10.4897 -10.4637 -10.4637 -10.4290 -10.4290 -10.4145 -10.4145 -10.3956 -10.3956 -10.2644 -10.2644 -10.2554 -10.2554 -10.2080 -10.2080 -10.2063 -10.2063 -4.7566 -4.7566 -4.7355 -4.7355 2.4401 2.4401 2.4980 2.4980 3.4624 3.4624 3.4949 3.4949 3.7312 3.7312 3.9953 3.9953 5.6009 5.6009 5.7916 5.7916 6.3205 6.3205 6.5436 6.5436 6.8343 6.8343 7.0503 7.0503 7.5076 7.5077 7.8319 7.8327 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 0.1884 ( 12823 PWs) bands (ev): -27.0768 -27.0768 -27.0743 -27.0743 -27.0603 -27.0603 -27.0578 -27.0578 -26.8147 -26.8147 -26.8146 -26.8146 -18.4176 -18.4176 -18.4176 -18.4176 -18.4120 -18.4120 -18.4117 -18.4117 -15.4396 -15.4396 -15.4394 -15.4394 -15.4311 -15.4311 -15.4310 -15.4310 -15.4307 -15.4307 -15.4305 -15.4305 -10.7950 -10.7950 -10.7892 -10.7892 -10.7573 -10.7573 -10.7469 -10.7469 -10.5993 -10.5993 -10.5771 -10.5771 -10.5359 -10.5359 -10.5188 -10.5188 -10.4986 -10.4986 -10.4767 -10.4767 -10.4603 -10.4603 -10.4391 -10.4391 -10.4136 -10.4136 -10.3955 -10.3955 -10.2642 -10.2642 -10.2554 -10.2554 -10.2075 -10.2075 -10.2066 -10.2066 -4.7504 -4.7504 -4.7398 -4.7398 2.4249 2.4249 2.4643 2.4643 3.4036 3.4036 3.4875 3.4875 3.8601 3.8601 4.0640 4.0640 5.5517 5.5518 5.6679 5.6679 6.2353 6.2353 6.4779 6.4779 7.0064 7.0064 7.2195 7.2195 7.5261 7.5261 7.6055 7.6055 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 4.2306 ev ! total energy = -662.45068311 Ry Harris-Foulkes estimate = -662.45068311 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -343.43713926 Ry hartree contribution = 193.69371041 Ry xc contribution = -131.99786161 Ry ewald contribution = -380.70925812 Ry smearing contrib. (-TS) = -0.00013454 Ry convergence has been achieved in 7 iterations Writing output data file K3Bi.save init_run : 2.76s CPU 2.93s WALL ( 1 calls) electrons : 54.67s CPU 56.59s WALL ( 1 calls) Called by init_run: wfcinit : 2.08s CPU 2.13s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 46.04s CPU 46.43s WALL ( 8 calls) sum_band : 7.02s CPU 7.82s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.11s CPU 0.10s WALL ( 8 calls) newd : 1.48s CPU 2.26s WALL ( 8 calls) mix_rho : 0.11s CPU 0.11s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 136 calls) cegterg : 45.10s CPU 45.44s WALL ( 64 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.61s WALL ( 64 calls) addusdens : 0.93s CPU 1.67s WALL ( 8 calls) Called by *egterg: h_psi : 25.90s CPU 26.26s WALL ( 421 calls) s_psi : 1.60s CPU 1.55s WALL ( 421 calls) g_psi : 0.02s CPU 0.02s WALL ( 349 calls) cdiaghg : 16.24s CPU 16.26s WALL ( 405 calls) cegterg:over : 1.29s CPU 1.29s WALL ( 349 calls) cegterg:upda : 0.92s CPU 0.94s WALL ( 349 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 64 calls) cdiaghg:chol : 0.44s CPU 0.49s WALL ( 405 calls) cdiaghg:inve : 0.41s CPU 0.37s WALL ( 405 calls) cdiaghg:para : 0.94s CPU 0.95s WALL ( 810 calls) Called by h_psi: h_psi:vloc : 23.37s CPU 23.66s WALL ( 421 calls) h_psi:vnl : 2.50s CPU 2.56s WALL ( 421 calls) add_vuspsi : 1.31s CPU 1.30s WALL ( 421 calls) General routines calbec : 1.63s CPU 1.69s WALL ( 485 calls) fft : 0.40s CPU 0.39s WALL ( 242 calls) ffts : 0.03s CPU 0.04s WALL ( 64 calls) fftw : 27.02s CPU 27.39s WALL ( 80868 calls) interpolate : 0.12s CPU 0.12s WALL ( 64 calls) Parallel routines fft_scatter : 19.34s CPU 19.46s WALL ( 81174 calls) PWSCF : 1m 2.76s CPU 1m 7.17s WALL This run was terminated on: 2:31:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=