Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:35 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 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 71 28 8 4827 1221 186 Max 72 29 9 4834 1249 193 Sum 2587 1039 301 173903 44553 6815 bravais-lattice index = 14 lattice parameter (alat) = 9.0782 a.u. unit-cell volume = 1055.2661 (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)= 9.078244 celldm(2)= 1.000000 celldm(3)= 1.628643 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 1.628643 ) 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 0.614008 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 ) ( 0.8143214 ) 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 0.2046694), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2046694), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2046694), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2046694), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2046694), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2046694), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2046694), 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: 173903 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 44553 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 318, 86) NL pseudopotentials 0.49 Mb ( 159, 204) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4834) G-vector shells 0.02 Mb ( 2093) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 318, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 71.98778, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.38E-05, avg # of iterations = 12.2 total cpu time spent up to now is 17.3 secs total energy = -628.53336359 Ry Harris-Foulkes estimate = -628.54246599 Ry estimated scf accuracy < 0.02723027 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 5.0 total cpu time spent up to now is 21.8 secs total energy = -628.53794936 Ry Harris-Foulkes estimate = -628.54229805 Ry estimated scf accuracy < 0.00915684 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 5.6 total cpu time spent up to now is 26.5 secs total energy = -628.54017806 Ry Harris-Foulkes estimate = -628.54038980 Ry estimated scf accuracy < 0.00089103 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.8 total cpu time spent up to now is 31.0 secs total energy = -628.54031971 Ry Harris-Foulkes estimate = -628.54054734 Ry estimated scf accuracy < 0.00048758 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 2.6 total cpu time spent up to now is 34.3 secs total energy = -628.54042512 Ry Harris-Foulkes estimate = -628.54042369 Ry estimated scf accuracy < 0.00000246 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 5.1 total cpu time spent up to now is 40.0 secs total energy = -628.54042908 Ry Harris-Foulkes estimate = -628.54042951 Ry estimated scf accuracy < 0.00000094 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.1 total cpu time spent up to now is 43.4 secs total energy = -628.54042923 Ry Harris-Foulkes estimate = -628.54042923 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 5.1 total cpu time spent up to now is 48.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5599 PWs) bands (ev): -31.1997 -31.1997 -31.1947 -31.1947 -13.4134 -13.4134 -13.4083 -13.4083 -13.3467 -13.3467 -13.3442 -13.3442 -12.4819 -12.4819 -12.4546 -12.4546 -12.1209 -12.1209 -12.0788 -12.0788 -12.0695 -12.0695 -12.0586 -12.0586 -10.4605 -10.4605 -10.4525 -10.4525 -10.3939 -10.3939 -10.3804 -10.3804 -10.3694 -10.3694 -10.3622 -10.3622 -0.9416 -0.9416 -0.3938 -0.3938 4.6963 4.6963 4.7695 4.7695 4.8104 4.8104 4.9466 4.9466 5.2822 5.2822 5.4643 5.4643 5.7055 5.7055 5.8267 5.8267 5.8479 5.8479 6.1920 6.1920 6.3734 6.3734 9.2890 9.2890 9.5303 9.5303 9.9720 9.9720 10.2864 10.2864 10.6054 10.6054 11.3422 11.3422 11.6407 11.6407 11.8289 11.8289 12.0412 12.0412 12.0453 12.0453 12.9687 12.9687 12.9958 12.9958 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 0.9142 0.9142 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 0.2047 ( 5516 PWs) bands (ev): -31.1984 -31.1984 -31.1959 -31.1959 -13.4121 -13.4121 -13.4095 -13.4095 -13.3461 -13.3461 -13.3448 -13.3448 -12.4736 -12.4736 -12.4600 -12.4600 -12.1118 -12.1118 -12.0908 -12.0908 -12.0666 -12.0666 -12.0612 -12.0612 -10.4585 -10.4585 -10.4545 -10.4545 -10.3906 -10.3906 -10.3838 -10.3838 -10.3676 -10.3676 -10.3640 -10.3640 -0.8153 -0.8153 -0.5424 -0.5424 4.7141 4.7141 4.7506 4.7506 4.8435 4.8435 4.9114 4.9114 5.3005 5.3005 5.3767 5.3767 5.7394 5.7394 5.8103 5.8103 5.8204 5.8204 5.8810 5.8810 7.2928 7.2928 8.6266 8.6266 9.5198 9.5198 10.0853 10.0853 10.2499 10.2499 10.7346 10.7346 10.9582 10.9582 10.9825 10.9825 12.2633 12.2633 12.2729 12.2729 12.8327 12.8327 12.9328 12.9328 13.0303 13.0303 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 0.0008 0.0008 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 ( 5535 PWs) bands (ev): -31.1995 -31.1995 -31.1946 -31.1946 -13.4127 -13.4127 -13.4098 -13.4098 -13.3456 -13.3456 -13.3448 -13.3448 -12.4827 -12.4827 -12.4550 -12.4550 -12.1217 -12.1217 -12.0793 -12.0793 -12.0709 -12.0709 -12.0618 -12.0618 -10.4603 -10.4603 -10.4550 -10.4550 -10.3921 -10.3921 -10.3830 -10.3830 -10.3671 -10.3671 -10.3621 -10.3621 -0.8014 -0.8014 -0.3382 -0.3382 4.7557 4.7557 4.7700 4.7700 4.8908 4.8908 4.9845 4.9845 5.2848 5.2848 5.3867 5.3867 5.6969 5.6969 5.7614 5.7614 5.8397 5.8397 6.1566 6.1566 6.7988 6.7988 8.2330 8.2330 8.5944 8.5944 9.3870 9.3870 9.6835 9.6835 10.6143 10.6143 11.1461 11.1461 11.8230 11.8230 12.0583 12.0583 12.6797 12.6797 12.9871 12.9871 13.1322 13.1322 13.4017 13.4017 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 0.8470 0.8470 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 0.2047 ( 5559 PWs) bands (ev): -31.1983 -31.1983 -31.1958 -31.1958 -13.4120 -13.4120 -13.4105 -13.4105 -13.3454 -13.3454 -13.3450 -13.3450 -12.4746 -12.4746 -12.4607 -12.4607 -12.1127 -12.1127 -12.0916 -12.0916 -12.0685 -12.0685 -12.0640 -12.0640 -10.4590 -10.4590 -10.4563 -10.4563 -10.3898 -10.3898 -10.3852 -10.3852 -10.3659 -10.3659 -10.3634 -10.3634 -0.6919 -0.6919 -0.4607 -0.4607 4.7520 4.7520 4.7600 4.7600 4.9099 4.9099 4.9577 4.9577 5.2857 5.2857 5.3251 5.3251 5.7025 5.7025 5.7317 5.7317 5.8648 5.8648 5.9721 5.9721 7.4118 7.4118 8.1365 8.1365 8.6357 8.6357 9.4350 9.4350 9.5927 9.5927 10.1796 10.1796 11.3490 11.3490 11.8260 11.8260 12.2931 12.2931 12.5112 12.5112 12.7286 12.7286 12.9588 12.9588 13.0633 13.0633 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 ( 5573 PWs) bands (ev): -31.1993 -31.1993 -31.1944 -31.1944 -13.4137 -13.4137 -13.4105 -13.4105 -13.3469 -13.3469 -13.3426 -13.3426 -12.4847 -12.4847 -12.4560 -12.4560 -12.1236 -12.1236 -12.0813 -12.0813 -12.0759 -12.0759 -12.0653 -12.0653 -10.4614 -10.4614 -10.4582 -10.4582 -10.3905 -10.3905 -10.3857 -10.3857 -10.3635 -10.3635 -10.3613 -10.3613 -0.4805 -0.4805 -0.2310 -0.2310 4.7789 4.7789 4.9265 4.9265 5.0905 5.0905 5.1516 5.1516 5.2686 5.2686 5.3060 5.3060 5.6809 5.6809 5.7252 5.7252 5.8422 5.8422 6.0501 6.0501 6.8137 6.8137 7.2041 7.2041 7.7378 7.7378 8.7550 8.7550 8.8506 8.8506 9.9017 9.9017 10.7369 10.7369 12.1009 12.1009 12.2126 12.2126 12.9961 12.9961 13.4036 13.4036 13.4946 13.4946 13.8026 13.8026 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 0.0007 0.0007 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 0.2047 ( 5569 PWs) bands (ev): -31.1980 -31.1980 -31.1956 -31.1956 -13.4128 -13.4128 -13.4113 -13.4113 -13.3459 -13.3459 -13.3437 -13.3437 -12.4765 -12.4765 -12.4621 -12.4621 -12.1141 -12.1141 -12.0929 -12.0929 -12.0734 -12.0734 -12.0682 -12.0682 -10.4606 -10.4606 -10.4590 -10.4590 -10.3893 -10.3893 -10.3869 -10.3869 -10.3630 -10.3630 -10.3618 -10.3618 -0.4167 -0.4167 -0.2916 -0.2916 4.7999 4.7999 4.8725 4.8725 5.0986 5.0986 5.1302 5.1302 5.2487 5.2487 5.2651 5.2651 5.6794 5.6794 5.7049 5.7049 5.8817 5.8817 5.9744 5.9744 6.7914 6.7914 7.0030 7.0030 8.3893 8.3893 8.7449 8.7449 9.0469 9.0469 9.9328 9.9328 10.9920 10.9920 11.5509 11.5509 12.0422 12.0422 12.8999 12.8999 13.2547 13.2547 13.4169 13.4169 13.4346 13.4346 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 ( 5562 PWs) bands (ev): -31.1991 -31.1991 -31.1943 -31.1943 -13.4152 -13.4152 -13.4097 -13.4097 -13.3478 -13.3478 -13.3413 -13.3413 -12.4859 -12.4859 -12.4564 -12.4564 -12.1246 -12.1246 -12.0836 -12.0836 -12.0778 -12.0778 -12.0659 -12.0659 -10.4636 -10.4636 -10.4582 -10.4582 -10.3925 -10.3925 -10.3841 -10.3841 -10.3634 -10.3634 -10.3595 -10.3595 -0.2590 -0.2590 -0.2157 -0.2157 4.8762 4.8762 5.1281 5.1281 5.1447 5.1447 5.1735 5.1735 5.2668 5.2668 5.3863 5.3863 5.7028 5.7028 5.7196 5.7196 5.7557 5.7557 5.8171 5.8171 6.4496 6.4496 6.5967 6.5967 8.1845 8.1845 8.3170 8.3170 8.8068 8.8068 9.3281 9.3281 10.5390 10.5390 11.9924 11.9924 12.3547 12.3547 13.1214 13.1214 13.4773 13.4780 13.7303 13.7305 13.8627 13.8635 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 0.9993 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 k = 0.0000-0.5774 0.2047 ( 5566 PWs) bands (ev): -31.1979 -31.1979 -31.1955 -31.1955 -13.4138 -13.4138 -13.4111 -13.4111 -13.3462 -13.3462 -13.3429 -13.3429 -12.4775 -12.4775 -12.4628 -12.4628 -12.1148 -12.1148 -12.0934 -12.0934 -12.0763 -12.0763 -12.0698 -12.0698 -10.4622 -10.4622 -10.4595 -10.4595 -10.3904 -10.3904 -10.3863 -10.3863 -10.3623 -10.3623 -10.3604 -10.3604 -0.2437 -0.2437 -0.2219 -0.2219 4.9374 4.9374 5.0769 5.0769 5.1444 5.1444 5.1585 5.1585 5.2505 5.2505 5.2916 5.2916 5.7225 5.7225 5.7317 5.7317 5.7467 5.7467 5.7921 5.7921 6.3870 6.3870 6.4502 6.4502 8.3322 8.3322 8.3721 8.3721 9.2603 9.2603 9.7813 9.7813 10.8448 10.8448 11.4224 11.4224 11.8913 11.8913 12.6814 12.6814 13.4654 13.4654 13.5784 13.5784 13.7144 13.7145 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 0.2887-0.0000 ( 5562 PWs) bands (ev): -31.1993 -31.1993 -31.1944 -31.1944 -13.4126 -13.4126 -13.4112 -13.4112 -13.3459 -13.3459 -13.3439 -13.3439 -12.4842 -12.4842 -12.4558 -12.4558 -12.1230 -12.1230 -12.0803 -12.0803 -12.0747 -12.0747 -12.0650 -12.0650 -10.4600 -10.4600 -10.4585 -10.4585 -10.3894 -10.3894 -10.3867 -10.3867 -10.3639 -10.3639 -10.3619 -10.3619 -0.5700 -0.5700 -0.2545 -0.2545 4.7655 4.7655 4.8620 4.8620 5.0505 5.0505 5.1139 5.1139 5.2798 5.2798 5.3196 5.3196 5.6711 5.6711 5.7340 5.7340 5.8478 5.8478 6.1068 6.1068 7.1452 7.1452 7.4948 7.4948 7.6171 7.6171 8.4963 8.4963 8.9208 8.9208 10.0415 10.0415 11.6830 11.6830 12.1325 12.1325 12.3406 12.3406 12.5223 12.5223 13.3764 13.3764 13.3788 13.3788 13.6090 13.6091 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 0.2047 ( 5561 PWs) bands (ev): -31.1981 -31.1981 -31.1957 -31.1957 -13.4125 -13.4125 -13.4112 -13.4112 -13.3454 -13.3454 -13.3444 -13.3444 -12.4760 -12.4760 -12.4617 -12.4617 -12.1138 -12.1138 -12.0924 -12.0924 -12.0720 -12.0720 -12.0673 -12.0673 -10.4597 -10.4597 -10.4589 -10.4589 -10.3888 -10.3888 -10.3871 -10.3871 -10.3635 -10.3635 -10.3624 -10.3624 -0.4916 -0.4916 -0.3336 -0.3336 4.7677 4.7677 4.8320 4.8320 5.0504 5.0504 5.0980 5.0980 5.2581 5.2581 5.2853 5.2853 5.6654 5.6654 5.7135 5.7135 5.8903 5.8903 5.9991 5.9991 7.1157 7.1157 7.3561 7.3561 8.2462 8.2462 8.6919 8.6919 8.8974 8.8974 9.9142 9.9142 11.7217 11.7217 12.0661 12.0661 12.1574 12.1574 12.5419 12.5419 12.8672 12.8672 13.1823 13.1824 13.5684 13.5684 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 ( 5554 PWs) bands (ev): -31.1991 -31.1991 -31.1943 -31.1943 -13.4145 -13.4145 -13.4104 -13.4104 -13.3467 -13.3467 -13.3425 -13.3425 -12.4858 -12.4858 -12.4565 -12.4565 -12.1242 -12.1242 -12.0826 -12.0826 -12.0787 -12.0787 -12.0665 -12.0665 -10.4623 -10.4623 -10.4594 -10.4594 -10.3909 -10.3909 -10.3861 -10.3861 -10.3624 -10.3624 -10.3601 -10.3601 -0.2933 -0.2933 -0.1855 -0.1855 4.8987 4.8987 5.0380 5.0380 5.2069 5.2069 5.2411 5.2411 5.2763 5.2763 5.4163 5.4163 5.6451 5.6451 5.7321 5.7321 5.7850 5.7850 5.9396 5.9396 6.5229 6.5229 6.7192 6.7192 7.5057 7.5057 8.1511 8.1511 8.4588 8.4588 9.4380 9.4380 11.6594 11.6594 12.2330 12.2330 12.6324 12.6324 13.0287 13.0287 13.3357 13.3357 13.3963 13.3963 13.6090 13.6090 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 0.2047 ( 5570 PWs) bands (ev): -31.1979 -31.1979 -31.1955 -31.1955 -13.4140 -13.4140 -13.4109 -13.4109 -13.3457 -13.3457 -13.3434 -13.3434 -12.4776 -12.4776 -12.4627 -12.4627 -12.1149 -12.1149 -12.0927 -12.0927 -12.0768 -12.0768 -12.0700 -12.0700 -10.4616 -10.4616 -10.4601 -10.4601 -10.3898 -10.3898 -10.3870 -10.3870 -10.3621 -10.3621 -10.3606 -10.3606 -0.2626 -0.2626 -0.2084 -0.2084 4.9170 4.9170 5.0112 5.0112 5.1857 5.1857 5.2139 5.2139 5.2829 5.2829 5.3592 5.3592 5.6483 5.6483 5.7109 5.7109 5.8269 5.8269 5.9087 5.9087 6.4627 6.4627 6.5899 6.5899 7.5904 7.5904 8.0589 8.0589 9.1228 9.1228 9.8066 9.8066 11.5234 11.5234 11.6741 11.6741 12.6377 12.6377 12.8975 12.8975 13.2282 13.2282 13.5496 13.5497 13.5983 13.5984 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 ( 5532 PWs) bands (ev): -31.1990 -31.1990 -31.1942 -31.1942 -13.4147 -13.4147 -13.4107 -13.4107 -13.3451 -13.3451 -13.3438 -13.3438 -12.4862 -12.4862 -12.4567 -12.4567 -12.1241 -12.1241 -12.0827 -12.0827 -12.0807 -12.0807 -12.0672 -12.0672 -10.4618 -10.4618 -10.4610 -10.4610 -10.3903 -10.3903 -10.3872 -10.3872 -10.3613 -10.3613 -10.3600 -10.3600 -0.1808 -0.1808 -0.1783 -0.1783 5.0425 5.0425 5.1201 5.1201 5.1891 5.1891 5.2741 5.2741 5.4246 5.4246 5.5498 5.5498 5.6169 5.6169 5.6453 5.6453 5.8879 5.8879 5.9901 5.9901 6.3299 6.3299 6.4803 6.4803 6.7312 6.7312 7.7330 7.7330 8.9060 8.9060 9.0472 9.0472 12.5724 12.5724 12.5989 12.5989 12.8038 12.8038 12.9192 12.9192 12.9915 12.9915 13.0287 13.0287 13.6171 13.6172 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 0.2047 ( 5556 PWs) bands (ev): -31.1978 -31.1978 -31.1954 -31.1954 -13.4147 -13.4147 -13.4107 -13.4107 -13.3451 -13.3451 -13.3438 -13.3438 -12.4782 -12.4782 -12.4630 -12.4630 -12.1152 -12.1152 -12.0919 -12.0919 -12.0790 -12.0790 -12.0710 -12.0710 -10.4618 -10.4618 -10.4610 -10.4610 -10.3899 -10.3899 -10.3873 -10.3873 -10.3616 -10.3616 -10.3600 -10.3600 -0.1767 -0.1767 -0.1743 -0.1743 5.0398 5.0398 5.1183 5.1183 5.1912 5.1912 5.2291 5.2291 5.4129 5.4129 5.4982 5.4982 5.6212 5.6212 5.6432 5.6432 5.8510 5.8510 5.9964 5.9964 6.3765 6.3765 6.4697 6.4697 6.6964 6.6964 7.4991 7.4991 9.4518 9.4518 9.6157 9.6157 11.7849 11.7849 11.8451 11.8451 12.8877 12.8877 13.2627 13.2627 13.3838 13.3838 13.5389 13.5390 13.7640 13.7641 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 10.6376 ev ! total energy = -628.54042924 Ry Harris-Foulkes estimate = -628.54042924 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.38944474 Ry hartree contribution = 140.05647770 Ry xc contribution = -133.67780820 Ry ewald contribution = -444.52959985 Ry smearing contrib. (-TS) = -0.00005415 Ry convergence has been achieved in 8 iterations Writing output data file CaAgBi.save init_run : 1.50s CPU 1.69s WALL ( 1 calls) electrons : 41.47s CPU 43.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.89s CPU 0.92s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 34.84s CPU 35.31s WALL ( 9 calls) sum_band : 4.94s CPU 5.94s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.71s CPU 2.82s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 266 calls) cegterg : 33.60s CPU 34.03s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 126 calls) addusdens : 1.25s CPU 2.21s WALL ( 9 calls) Called by *egterg: h_psi : 16.09s CPU 16.28s WALL ( 886 calls) s_psi : 1.54s CPU 1.61s WALL ( 886 calls) g_psi : 0.03s CPU 0.05s WALL ( 746 calls) cdiaghg : 12.36s CPU 12.56s WALL ( 858 calls) cegterg:over : 1.50s CPU 1.55s WALL ( 746 calls) cegterg:upda : 1.42s CPU 1.38s WALL ( 746 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 140 calls) cdiaghg:chol : 0.80s CPU 0.74s WALL ( 858 calls) cdiaghg:inve : 0.44s CPU 0.53s WALL ( 858 calls) cdiaghg:para : 1.02s CPU 1.01s WALL ( 1716 calls) Called by h_psi: h_psi:vloc : 12.64s CPU 12.88s WALL ( 886 calls) h_psi:vnl : 3.38s CPU 3.33s WALL ( 886 calls) add_vuspsi : 1.87s CPU 1.82s WALL ( 886 calls) General routines calbec : 1.95s CPU 1.95s WALL ( 1012 calls) fft : 0.34s CPU 0.32s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 13.08s CPU 13.38s WALL ( 161272 calls) interpolate : 0.07s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 5.18s CPU 5.33s WALL ( 161617 calls) PWSCF : 46.85s CPU 50.87s WALL This run was terminated on: 18:17:26 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=