Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:25 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 64 25 7 4456 1115 173 Max 65 26 8 4465 1152 184 Sum 2335 931 265 160633 40991 6323 bravais-lattice index = 14 lattice parameter (alat) = 8.6039 a.u. unit-cell volume = 974.4073 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 8.603922 celldm(2)= 1.000000 celldm(3)= 1.766528 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 1.766528 ) 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 0.566082 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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 ) ( 0.8832638 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1886941), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1886941), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1886941), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1886941), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1886941), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1886941), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1886941), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 160633 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 40991 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 302, 86) NL pseudopotentials 0.47 Mb ( 151, 204) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4465) G-vector shells 0.02 Mb ( 2012) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 302, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 71.98812, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 44.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.24E-05, avg # of iterations = 9.6 total cpu time spent up to now is 15.7 secs total energy = -705.38273896 Ry Harris-Foulkes estimate = -705.40364723 Ry estimated scf accuracy < 0.04438372 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 5.4 total cpu time spent up to now is 20.3 secs total energy = -705.37654148 Ry Harris-Foulkes estimate = -705.41148859 Ry estimated scf accuracy < 0.07919213 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 3.3 total cpu time spent up to now is 23.8 secs total energy = -705.39204808 Ry Harris-Foulkes estimate = -705.40062036 Ry estimated scf accuracy < 0.02522633 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 2.9 total cpu time spent up to now is 27.1 secs total energy = -705.39693256 Ry Harris-Foulkes estimate = -705.39716787 Ry estimated scf accuracy < 0.00091493 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 6.5 total cpu time spent up to now is 32.5 secs total energy = -705.39719280 Ry Harris-Foulkes estimate = -705.39721665 Ry estimated scf accuracy < 0.00004780 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-08, avg # of iterations = 4.2 total cpu time spent up to now is 36.6 secs total energy = -705.39720576 Ry Harris-Foulkes estimate = -705.39720570 Ry estimated scf accuracy < 0.00000211 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.9 total cpu time spent up to now is 40.4 secs total energy = -705.39720625 Ry Harris-Foulkes estimate = -705.39720623 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.6 total cpu time spent up to now is 44.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5133 PWs) bands (ev): -31.1510 -31.1510 -31.1474 -31.1474 -13.5838 -13.5838 -13.5776 -13.5776 -13.5372 -13.5372 -13.5338 -13.5338 -12.4393 -12.4393 -12.4177 -12.4177 -12.0773 -12.0773 -12.0429 -12.0429 -12.0355 -12.0355 -12.0189 -12.0189 -10.6285 -10.6285 -10.6167 -10.6167 -10.5781 -10.5781 -10.5636 -10.5636 -10.5595 -10.5595 -10.5542 -10.5542 -1.3030 -1.3030 -0.7191 -0.7191 5.7191 5.7191 6.4871 6.4871 6.5515 6.5515 6.5840 6.5840 6.7121 6.7121 7.2174 7.2174 7.3788 7.3788 7.4454 7.4454 7.4561 7.4561 7.5610 7.5610 7.7306 7.7306 9.3231 9.3231 9.4330 9.4330 10.0096 10.0096 10.7356 10.7356 10.7994 10.7994 10.9918 10.9918 11.4807 11.4807 11.5518 11.5518 12.0182 12.0182 12.0320 12.0320 12.8292 12.8293 12.8507 12.8507 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 0.1465 0.1465 0.0016 0.0016 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 0.1887 ( 5157 PWs) bands (ev): -31.1501 -31.1501 -31.1483 -31.1483 -13.5823 -13.5823 -13.5792 -13.5792 -13.5364 -13.5364 -13.5346 -13.5346 -12.4329 -12.4329 -12.4221 -12.4221 -12.0700 -12.0700 -12.0528 -12.0528 -12.0314 -12.0314 -12.0231 -12.0231 -10.6256 -10.6256 -10.6197 -10.6197 -10.5734 -10.5734 -10.5641 -10.5641 -10.5612 -10.5612 -10.5565 -10.5565 -1.1718 -1.1718 -0.8819 -0.8819 6.0423 6.0423 6.3931 6.3931 6.6160 6.6160 6.6801 6.6801 6.7136 6.7136 7.1284 7.1284 7.3786 7.3786 7.3991 7.3991 7.4717 7.4717 7.5291 7.5291 7.8582 7.8582 8.5235 8.5235 9.6132 9.6132 10.1139 10.1139 10.2456 10.2456 10.8864 10.8864 10.8977 10.8977 11.0417 11.0417 12.2438 12.2438 12.2524 12.2524 12.6061 12.6061 12.8991 12.8991 12.9143 12.9143 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 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 0.1925-0.0000 ( 5128 PWs) bands (ev): -31.1507 -31.1507 -31.1471 -31.1471 -13.5822 -13.5822 -13.5787 -13.5787 -13.5359 -13.5359 -13.5349 -13.5349 -12.4414 -12.4414 -12.4192 -12.4192 -12.0786 -12.0786 -12.0439 -12.0439 -12.0371 -12.0371 -12.0256 -12.0256 -10.6261 -10.6261 -10.6183 -10.6183 -10.5748 -10.5748 -10.5641 -10.5641 -10.5589 -10.5589 -10.5536 -10.5536 -1.1261 -1.1261 -0.6297 -0.6297 5.8101 5.8101 6.2546 6.2546 6.4770 6.4770 6.6651 6.6651 6.7304 6.7304 7.2155 7.2155 7.4004 7.4004 7.4159 7.4159 7.4745 7.4745 7.6039 7.6039 7.7279 7.7279 8.4231 8.4231 8.7133 8.7133 9.4629 9.4629 9.5465 9.5465 10.3310 10.3310 11.2771 11.2771 11.6697 11.6697 12.2486 12.2486 12.3898 12.3898 13.0076 13.0076 13.0352 13.0353 13.5490 13.5490 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 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 0.1925 0.1887 ( 5133 PWs) bands (ev): -31.1498 -31.1498 -31.1480 -31.1480 -13.5813 -13.5813 -13.5795 -13.5795 -13.5356 -13.5356 -13.5351 -13.5351 -12.4349 -12.4349 -12.4238 -12.4238 -12.0713 -12.0713 -12.0543 -12.0543 -12.0337 -12.0337 -12.0281 -12.0281 -10.6243 -10.6243 -10.6204 -10.6204 -10.5718 -10.5718 -10.5660 -10.5660 -10.5582 -10.5582 -10.5552 -10.5552 -1.0123 -1.0123 -0.7652 -0.7652 5.9410 5.9410 6.1615 6.1615 6.5885 6.5885 6.6843 6.6843 6.8121 6.8121 7.1053 7.1053 7.3945 7.3945 7.4059 7.4059 7.5085 7.5085 7.5654 7.5654 7.9267 7.9267 8.3822 8.3822 8.6273 8.6273 9.2071 9.2071 9.5930 9.5930 9.9452 9.9452 11.4852 11.4852 11.8838 11.8838 12.2567 12.2567 12.5438 12.5438 12.7082 12.7082 12.9922 12.9922 13.0682 13.0682 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 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 0.3849-0.0000 ( 5142 PWs) bands (ev): -31.1501 -31.1501 -31.1466 -31.1466 -13.5818 -13.5818 -13.5777 -13.5777 -13.5382 -13.5382 -13.5321 -13.5321 -12.4461 -12.4461 -12.4223 -12.4223 -12.0814 -12.0814 -12.0485 -12.0485 -12.0424 -12.0424 -12.0335 -12.0335 -10.6240 -10.6240 -10.6190 -10.6190 -10.5736 -10.5736 -10.5646 -10.5646 -10.5545 -10.5545 -10.5507 -10.5507 -0.7067 -0.7067 -0.4393 -0.4393 5.3556 5.3556 5.7044 5.7044 6.5860 6.5860 6.8821 6.8821 6.9190 6.9190 7.1372 7.1372 7.3722 7.3722 7.4232 7.4232 7.5170 7.5170 7.5972 7.5972 7.6565 7.6565 7.7566 7.7566 7.9767 7.9767 8.6970 8.6970 8.8880 8.8880 9.7063 9.7063 10.7633 10.7633 11.5742 11.5742 12.0490 12.0490 13.1863 13.1863 13.4937 13.4937 13.5690 13.5690 13.8429 13.8429 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 0.0220 0.0220 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 0.3849 0.1887 ( 5134 PWs) bands (ev): -31.1492 -31.1492 -31.1474 -31.1474 -13.5808 -13.5808 -13.5787 -13.5787 -13.5367 -13.5367 -13.5336 -13.5336 -12.4394 -12.4394 -12.4275 -12.4275 -12.0737 -12.0737 -12.0571 -12.0571 -12.0404 -12.0404 -12.0362 -12.0362 -10.6229 -10.6229 -10.6204 -10.6204 -10.5710 -10.5710 -10.5664 -10.5664 -10.5540 -10.5540 -10.5519 -10.5519 -0.6414 -0.6414 -0.5076 -0.5076 5.3726 5.3726 5.5341 5.5341 6.7312 6.7312 6.8481 6.8481 6.9632 6.9632 7.0590 7.0590 7.3948 7.3948 7.4198 7.4198 7.5432 7.5432 7.5864 7.5864 7.6652 7.6652 7.7177 7.7177 8.3504 8.3504 8.6913 8.6913 8.9649 8.9649 9.5748 9.5748 10.9624 10.9624 11.1813 11.1813 11.9981 11.9981 12.7801 12.7801 13.3080 13.3080 13.4608 13.4608 13.6354 13.6354 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 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 ( 5114 PWs) bands (ev): -31.1497 -31.1497 -31.1463 -31.1463 -13.5829 -13.5829 -13.5759 -13.5759 -13.5396 -13.5396 -13.5305 -13.5305 -12.4488 -12.4488 -12.4238 -12.4238 -12.0829 -12.0829 -12.0537 -12.0537 -12.0445 -12.0445 -12.0343 -12.0343 -10.6255 -10.6255 -10.6168 -10.6168 -10.5765 -10.5765 -10.5601 -10.5601 -10.5555 -10.5555 -10.5472 -10.5472 -0.3983 -0.3983 -0.3887 -0.3887 4.8399 4.8399 5.4640 5.4640 6.8568 6.8568 6.9127 6.9127 7.0639 7.0639 7.0756 7.0756 7.3660 7.3660 7.3831 7.3831 7.4203 7.4203 7.4634 7.4634 7.5917 7.5917 7.6291 7.6291 8.2553 8.2553 8.2921 8.2921 8.7936 8.7936 9.1855 9.1855 10.5350 10.5350 11.3507 11.3507 12.2897 12.2897 13.4399 13.4399 13.6450 13.6451 13.6951 13.6951 13.9652 13.9652 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 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 0.1887 ( 5126 PWs) bands (ev): -31.1489 -31.1489 -31.1472 -31.1472 -13.5811 -13.5811 -13.5776 -13.5776 -13.5374 -13.5374 -13.5328 -13.5328 -12.4419 -12.4419 -12.4294 -12.4294 -12.0747 -12.0747 -12.0587 -12.0587 -12.0446 -12.0446 -12.0390 -12.0390 -10.6234 -10.6234 -10.6191 -10.6191 -10.5725 -10.5725 -10.5644 -10.5644 -10.5532 -10.5532 -10.5491 -10.5491 -0.3937 -0.3937 -0.3888 -0.3888 4.9251 4.9251 5.2182 5.2182 6.8761 6.8761 6.9104 6.9104 7.0643 7.0643 7.0682 7.0682 7.3656 7.3656 7.3835 7.3835 7.4398 7.4398 7.4619 7.4619 7.6105 7.6105 7.6316 7.6316 8.3066 8.3066 8.3538 8.3538 9.0990 9.0990 9.5096 9.5096 10.7388 10.7388 10.9226 10.9226 11.8226 11.8226 12.3742 12.3742 13.7350 13.7350 13.7923 13.7924 13.8206 13.8206 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 0.1200 0.1200 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 = 0.1667 0.2887-0.0000 ( 5145 PWs) bands (ev): -31.1502 -31.1502 -31.1467 -31.1467 -13.5806 -13.5806 -13.5793 -13.5793 -13.5367 -13.5367 -13.5337 -13.5337 -12.4448 -12.4448 -12.4216 -12.4216 -12.0804 -12.0804 -12.0461 -12.0461 -12.0411 -12.0411 -12.0332 -12.0332 -10.6231 -10.6231 -10.6202 -10.6202 -10.5702 -10.5702 -10.5684 -10.5684 -10.5546 -10.5546 -10.5523 -10.5523 -0.8255 -0.8255 -0.4863 -0.4863 5.6822 5.6822 5.8268 5.8268 6.4971 6.4971 6.7884 6.7884 6.8499 6.8499 7.1760 7.1760 7.3532 7.3532 7.4468 7.4468 7.5010 7.5010 7.6579 7.6579 7.7590 7.7590 7.8651 7.8651 7.9789 7.9789 8.5325 8.5325 8.8625 8.8625 9.7965 9.7965 11.6688 11.6688 11.7665 11.7665 12.2810 12.2810 12.6868 12.6868 13.3312 13.3312 13.5306 13.5306 13.5804 13.5804 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 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 = 0.1667 0.2887 0.1887 ( 5142 PWs) bands (ev): -31.1493 -31.1493 -31.1476 -31.1476 -13.5805 -13.5805 -13.5794 -13.5794 -13.5360 -13.5360 -13.5344 -13.5344 -12.4383 -12.4383 -12.4265 -12.4265 -12.0734 -12.0734 -12.0558 -12.0558 -12.0384 -12.0384 -12.0350 -12.0350 -10.6231 -10.6231 -10.6205 -10.6205 -10.5697 -10.5697 -10.5680 -10.5680 -10.5546 -10.5546 -10.5531 -10.5531 -0.7445 -0.7445 -0.5751 -0.5751 5.6223 5.6223 5.7592 5.7592 6.6417 6.6417 6.7678 6.7678 6.9227 6.9227 7.0764 7.0764 7.3763 7.3763 7.4322 7.4322 7.5405 7.5405 7.6028 7.6028 7.8129 7.8129 7.9075 7.9075 8.2289 8.2289 8.5955 8.5955 8.8520 8.8520 9.4907 9.4907 11.4387 11.4387 12.0414 12.0414 12.2243 12.2243 12.5793 12.5793 12.9824 12.9824 13.2351 13.2351 13.7503 13.7503 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 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 = 0.1667 0.4811-0.0000 ( 5142 PWs) bands (ev): -31.1497 -31.1497 -31.1463 -31.1463 -13.5817 -13.5817 -13.5770 -13.5770 -13.5380 -13.5380 -13.5321 -13.5321 -12.4485 -12.4485 -12.4239 -12.4239 -12.0820 -12.0820 -12.0523 -12.0523 -12.0451 -12.0451 -12.0365 -12.0365 -10.6240 -10.6240 -10.6180 -10.6180 -10.5736 -10.5736 -10.5646 -10.5646 -10.5531 -10.5531 -10.5484 -10.5484 -0.4522 -0.4522 -0.3437 -0.3437 5.1157 5.1157 5.5386 5.5386 6.6378 6.6378 6.9185 6.9185 7.0149 7.0149 7.1006 7.1006 7.2985 7.2985 7.3767 7.3767 7.4450 7.4450 7.4782 7.4782 7.5763 7.5763 7.6378 7.6378 7.8370 7.8370 8.0927 8.0927 8.4517 8.4517 9.3113 9.3113 11.5765 11.5765 11.7293 11.7293 12.7093 12.7093 13.0256 13.0256 13.2715 13.2715 13.6350 13.6350 13.6784 13.6784 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 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 = 0.1667 0.4811 0.1887 ( 5133 PWs) bands (ev): -31.1489 -31.1489 -31.1472 -31.1472 -13.5811 -13.5811 -13.5779 -13.5779 -13.5366 -13.5366 -13.5334 -13.5334 -12.4421 -12.4421 -12.4290 -12.4290 -12.0751 -12.0751 -12.0565 -12.0565 -12.0455 -12.0455 -12.0401 -12.0401 -10.6234 -10.6234 -10.6190 -10.6190 -10.5710 -10.5710 -10.5661 -10.5661 -10.5526 -10.5526 -10.5498 -10.5498 -0.4239 -0.4239 -0.3696 -0.3696 5.1274 5.1274 5.4124 5.4124 6.6910 6.6910 6.8833 6.8833 7.0230 7.0230 7.0692 7.0692 7.2853 7.2853 7.4077 7.4077 7.4379 7.4379 7.4683 7.4683 7.5893 7.5893 7.6305 7.6305 7.8669 7.8669 8.0407 8.0407 8.9154 8.9154 9.5228 9.5228 11.0636 11.0636 11.4702 11.4702 12.6661 12.6661 12.8467 12.8467 13.4099 13.4099 13.6797 13.6797 13.7923 13.7923 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 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 = 0.3333 0.5774-0.0000 ( 5109 PWs) bands (ev): -31.1495 -31.1495 -31.1462 -31.1462 -13.5809 -13.5809 -13.5775 -13.5775 -13.5359 -13.5359 -13.5342 -13.5342 -12.4495 -12.4495 -12.4247 -12.4247 -12.0814 -12.0814 -12.0542 -12.0542 -12.0464 -12.0464 -12.0387 -12.0387 -10.6234 -10.6234 -10.6179 -10.6179 -10.5716 -10.5716 -10.5671 -10.5671 -10.5500 -10.5500 -10.5494 -10.5494 -0.3062 -0.3062 -0.3046 -0.3046 5.1608 5.1608 5.8158 5.8158 5.9217 5.9217 6.9554 6.9554 7.0118 7.0118 7.1427 7.1427 7.2558 7.2558 7.3542 7.3542 7.3874 7.3874 7.5034 7.5034 7.5262 7.5262 7.5591 7.5591 7.6243 7.6243 7.6405 7.6405 8.8714 8.8714 8.9746 8.9746 12.1190 12.1190 12.1782 12.1782 12.8640 12.8640 12.8943 12.8943 13.0371 13.0371 13.1104 13.1104 13.8821 13.8821 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 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 = 0.3333 0.5774 0.1887 ( 5103 PWs) bands (ev): -31.1487 -31.1487 -31.1470 -31.1470 -13.5813 -13.5813 -13.5774 -13.5774 -13.5360 -13.5360 -13.5339 -13.5339 -12.4436 -12.4436 -12.4294 -12.4294 -12.0756 -12.0756 -12.0534 -12.0534 -12.0504 -12.0504 -12.0425 -12.0425 -10.6234 -10.6234 -10.6184 -10.6184 -10.5698 -10.5698 -10.5672 -10.5672 -10.5513 -10.5513 -10.5495 -10.5495 -0.3050 -0.3050 -0.3034 -0.3034 5.1217 5.1217 5.7185 5.7185 6.0774 6.0774 6.9337 6.9337 6.9723 6.9723 7.0781 7.0781 7.1869 7.1869 7.3434 7.3434 7.3884 7.3884 7.4341 7.4341 7.5651 7.5651 7.5937 7.5937 7.6125 7.6125 7.6355 7.6355 9.2572 9.2572 9.3777 9.3777 11.3267 11.3267 11.3658 11.3658 13.0787 13.0787 13.3341 13.3341 13.4796 13.4796 13.6567 13.6567 14.0263 14.0268 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 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 10.7116 ev ! total energy = -705.39720628 Ry Harris-Foulkes estimate = -705.39720629 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -257.08322073 Ry hartree contribution = 182.69522417 Ry xc contribution = -178.28530874 Ry ewald contribution = -452.72384054 Ry smearing contrib. (-TS) = -0.00006045 Ry convergence has been achieved in 8 iterations Writing output data file CaCuBi.save init_run : 1.44s CPU 1.62s WALL ( 1 calls) electrons : 37.78s CPU 40.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.89s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 31.27s CPU 31.73s WALL ( 9 calls) sum_band : 4.90s CPU 5.87s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.06s WALL ( 9 calls) newd : 1.65s CPU 2.66s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 266 calls) cegterg : 30.08s CPU 30.56s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.87s WALL ( 126 calls) addusdens : 1.11s CPU 2.04s WALL ( 9 calls) Called by *egterg: h_psi : 14.68s CPU 14.94s WALL ( 820 calls) s_psi : 1.44s CPU 1.45s WALL ( 820 calls) g_psi : 0.04s CPU 0.04s WALL ( 680 calls) cdiaghg : 11.08s CPU 11.19s WALL ( 792 calls) cegterg:over : 1.36s CPU 1.33s WALL ( 680 calls) cegterg:upda : 1.11s CPU 1.15s WALL ( 680 calls) cegterg:last : 0.36s CPU 0.39s WALL ( 138 calls) cdiaghg:chol : 0.69s CPU 0.66s WALL ( 792 calls) cdiaghg:inve : 0.43s CPU 0.47s WALL ( 792 calls) cdiaghg:para : 0.85s CPU 0.86s WALL ( 1584 calls) Called by h_psi: h_psi:vloc : 11.60s CPU 11.80s WALL ( 820 calls) h_psi:vnl : 3.01s CPU 3.08s WALL ( 820 calls) add_vuspsi : 1.66s CPU 1.69s WALL ( 820 calls) General routines calbec : 1.80s CPU 1.84s WALL ( 946 calls) fft : 0.19s CPU 0.20s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 12.65s CPU 12.66s WALL ( 154568 calls) interpolate : 0.05s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 5.22s CPU 5.18s WALL ( 154913 calls) PWSCF : 43.02s CPU 46.56s WALL This run was terminated on: 14:24:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=