Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:48 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.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 41 28 8 2157 1208 186 Max 42 29 9 2168 1227 191 Sum 1507 1027 301 77915 43811 6743 bravais-lattice index = 14 lattice parameter (alat) = 8.8949 a.u. unit-cell volume = 1004.9240 (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 = 47.0000 Ry charge density cutoff = 276.0000 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)= 8.894940 celldm(2)= 1.000000 celldm(3)= 1.648821 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 1.648821 ) 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 0.606494 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 ) ( 0.8244105 ) 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 0.2021647), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2021647), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2021647), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2021647), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2021647), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2021647), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2021647), 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: 77915 G-vectors FFT dimensions: ( 48, 48, 80) Smooth grid: 43811 G-vectors FFT dimensions: ( 40, 40, 72) 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 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2166) G-vector shells 0.01 Mb ( 892) 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 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.98139, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 ethr = 7.72E-05, avg # of iterations = 8.9 total cpu time spent up to now is 16.4 secs total energy = -716.95008436 Ry Harris-Foulkes estimate = -716.99102214 Ry estimated scf accuracy < 0.06355164 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 4.3 total cpu time spent up to now is 20.6 secs total energy = -716.96347845 Ry Harris-Foulkes estimate = -716.99040105 Ry estimated scf accuracy < 0.04926697 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -716.97474020 Ry Harris-Foulkes estimate = -716.97653747 Ry estimated scf accuracy < 0.00377243 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 5.6 total cpu time spent up to now is 28.7 secs total energy = -716.97615408 Ry Harris-Foulkes estimate = -716.97652888 Ry estimated scf accuracy < 0.00091259 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.9 total cpu time spent up to now is 31.8 secs total energy = -716.97629232 Ry Harris-Foulkes estimate = -716.97630595 Ry estimated scf accuracy < 0.00002654 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 5.2 total cpu time spent up to now is 36.1 secs total energy = -716.97631840 Ry Harris-Foulkes estimate = -716.97631990 Ry estimated scf accuracy < 0.00000515 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-09, avg # of iterations = 2.1 total cpu time spent up to now is 38.8 secs total energy = -716.97631764 Ry Harris-Foulkes estimate = -716.97631880 Ry estimated scf accuracy < 0.00000220 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 4.5 total cpu time spent up to now is 42.4 secs total energy = -716.97631824 Ry Harris-Foulkes estimate = -716.97631826 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 4.6 total cpu time spent up to now is 46.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5481 PWs) bands (ev): -31.6206 -31.6206 -31.6149 -31.6149 -12.9156 -12.9156 -12.8836 -12.8836 -12.5626 -12.5626 -12.5073 -12.5073 -12.5059 -12.5059 -12.4962 -12.4962 -8.1593 -8.1593 -8.1496 -8.1496 -8.0940 -8.0940 -8.0825 -8.0825 -5.6484 -5.6484 -5.6395 -5.6395 -5.5697 -5.5697 -5.5534 -5.5534 -5.5467 -5.5467 -5.5432 -5.5432 -0.2984 -0.2984 0.5628 0.5628 2.1278 2.1278 2.1419 2.1419 2.2543 2.2543 2.3247 2.3247 2.4182 2.4182 2.4362 2.4362 2.5625 2.5625 2.5879 2.5879 2.6168 2.6168 2.7870 2.7870 5.8580 5.8580 8.5236 8.5236 9.1929 9.1929 9.2493 9.2493 9.4717 9.4717 10.1064 10.1064 10.9433 10.9433 11.0138 11.0138 11.1445 11.1445 11.1529 11.1529 11.3168 11.3168 12.2847 12.2847 12.3057 12.3058 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 0.0000 0.2022 ( 5480 PWs) bands (ev): -31.6192 -31.6192 -31.6163 -31.6163 -12.9063 -12.9063 -12.8903 -12.8903 -12.5500 -12.5500 -12.5217 -12.5217 -12.5046 -12.5046 -12.4990 -12.4990 -8.1569 -8.1569 -8.1520 -8.1520 -8.0912 -8.0912 -8.0854 -8.0854 -5.6462 -5.6462 -5.6417 -5.6417 -5.5640 -5.5640 -5.5525 -5.5525 -5.5508 -5.5508 -5.5457 -5.5457 -0.1104 -0.1104 0.3173 0.3173 2.1313 2.1313 2.1384 2.1384 2.2640 2.2640 2.2977 2.2977 2.4226 2.4226 2.4317 2.4317 2.5686 2.5686 2.5813 2.5813 2.6305 2.6305 2.6979 2.6979 6.6953 6.6953 8.4394 8.4394 8.7858 8.7858 9.4722 9.4722 9.4766 9.4766 9.5228 9.5228 10.1086 10.1086 10.2478 10.2478 11.3689 11.3689 11.3856 11.3856 11.9210 11.9210 12.0488 12.0488 12.0676 12.0676 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 0.1925-0.0000 ( 5479 PWs) bands (ev): -31.6204 -31.6204 -31.6147 -31.6147 -12.9162 -12.9162 -12.8856 -12.8856 -12.5630 -12.5630 -12.5109 -12.5109 -12.5066 -12.5066 -12.4990 -12.4990 -8.1577 -8.1577 -8.1508 -8.1508 -8.0912 -8.0912 -8.0830 -8.0830 -5.6469 -5.6469 -5.6405 -5.6405 -5.5677 -5.5677 -5.5508 -5.5508 -5.5478 -5.5478 -5.5405 -5.5405 -0.0859 -0.0859 0.6682 0.6682 2.1510 2.1510 2.1551 2.1551 2.2543 2.2543 2.3147 2.3147 2.4493 2.4493 2.4543 2.4543 2.5642 2.5642 2.5810 2.5810 2.6213 2.6213 2.7951 2.7951 6.1340 6.1340 6.9912 6.9912 7.7611 7.7611 8.6637 8.6637 9.2641 9.2641 10.3829 10.3829 10.5805 10.5805 10.9315 10.9315 11.3852 11.3852 11.5758 11.5758 12.3564 12.3564 12.4857 12.4858 12.6795 12.6795 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 0.2022 ( 5475 PWs) bands (ev): -31.6190 -31.6190 -31.6161 -31.6161 -12.9072 -12.9072 -12.8920 -12.8920 -12.5505 -12.5505 -12.5227 -12.5227 -12.5075 -12.5075 -12.5018 -12.5018 -8.1560 -8.1560 -8.1526 -8.1526 -8.0891 -8.0891 -8.0850 -8.0850 -5.6453 -5.6453 -5.6421 -5.6421 -5.5637 -5.5637 -5.5553 -5.5553 -5.5457 -5.5457 -5.5419 -5.5419 0.0847 0.0847 0.4614 0.4614 2.1517 2.1517 2.1537 2.1537 2.2627 2.2627 2.2923 2.2923 2.4491 2.4491 2.4517 2.4517 2.5672 2.5672 2.5756 2.5756 2.6377 2.6377 2.7091 2.7091 6.6480 6.6480 7.3174 7.3174 7.5335 7.5335 8.8205 8.8205 8.9188 8.9188 9.4759 9.4759 10.5901 10.5901 10.8805 10.8805 11.7707 11.7707 11.8385 11.8385 11.9971 11.9971 12.2260 12.2260 12.6323 12.6323 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 ( 5457 PWs) bands (ev): -31.6199 -31.6199 -31.6144 -31.6144 -12.9175 -12.9175 -12.8895 -12.8895 -12.5640 -12.5640 -12.5182 -12.5182 -12.5076 -12.5076 -12.5046 -12.5046 -8.1555 -8.1555 -8.1521 -8.1521 -8.0864 -8.0864 -8.0831 -8.0831 -5.6456 -5.6456 -5.6413 -5.6413 -5.5637 -5.5637 -5.5573 -5.5573 -5.5375 -5.5375 -5.5353 -5.5353 0.4481 0.4481 0.8887 0.8887 2.2015 2.2015 2.2051 2.2051 2.2583 2.2583 2.3100 2.3100 2.5126 2.5126 2.5235 2.5235 2.5676 2.5676 2.5776 2.5776 2.6353 2.6353 2.8274 2.8274 5.2118 5.2118 5.9471 5.9471 7.0212 7.0212 8.2870 8.2870 8.3709 8.3709 9.5543 9.5543 9.7074 9.7074 11.1859 11.1859 11.3114 11.3114 12.3766 12.3766 12.8269 12.8269 13.0014 13.0014 13.3314 13.3315 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 0.8489 0.8489 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 0.2022 ( 5471 PWs) bands (ev): -31.6186 -31.6186 -31.6158 -31.6158 -12.9092 -12.9092 -12.8953 -12.8953 -12.5519 -12.5519 -12.5255 -12.5255 -12.5124 -12.5124 -12.5075 -12.5075 -8.1547 -8.1547 -8.1530 -8.1530 -8.0855 -8.0855 -8.0839 -8.0839 -5.6445 -5.6445 -5.6424 -5.6424 -5.5625 -5.5625 -5.5593 -5.5593 -5.5366 -5.5366 -5.5353 -5.5353 0.5612 0.5612 0.7840 0.7840 2.2019 2.2019 2.2037 2.2037 2.2673 2.2673 2.2936 2.2936 2.5137 2.5137 2.5193 2.5193 2.5681 2.5681 2.5734 2.5734 2.6610 2.6610 2.7487 2.7487 5.2695 5.2695 5.6272 5.6272 7.7663 7.7663 8.3005 8.3005 8.4487 8.4487 9.5165 9.5165 9.9690 9.9690 10.4667 10.4667 11.2072 11.2072 12.5195 12.5195 12.6439 12.6439 12.7544 12.7545 13.0214 13.0214 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 ( 5458 PWs) bands (ev): -31.6197 -31.6197 -31.6142 -31.6142 -12.9181 -12.9181 -12.8915 -12.8915 -12.5645 -12.5645 -12.5218 -12.5218 -12.5086 -12.5086 -12.5068 -12.5068 -8.1562 -8.1562 -8.1509 -8.1509 -8.0860 -8.0860 -8.0812 -8.0812 -5.6468 -5.6468 -5.6401 -5.6401 -5.5637 -5.5637 -5.5581 -5.5581 -5.5343 -5.5343 -5.5310 -5.5310 0.8478 0.8478 0.9547 0.9547 2.2279 2.2279 2.2342 2.2342 2.2948 2.2948 2.3127 2.3127 2.5582 2.5582 2.5656 2.5656 2.5822 2.5822 2.5898 2.5898 2.7521 2.7521 2.7668 2.7668 4.4289 4.4289 5.1627 5.1627 7.7219 7.7219 7.9670 7.9670 8.3031 8.3031 8.7129 8.7129 9.3846 9.3846 11.3028 11.3028 11.3462 11.3462 12.6692 12.6692 12.9240 12.9240 13.1837 13.1837 13.3010 13.3011 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 0.2022 ( 5476 PWs) bands (ev): -31.6184 -31.6184 -31.6156 -31.6156 -12.9103 -12.9103 -12.8970 -12.8970 -12.5526 -12.5526 -12.5274 -12.5274 -12.5144 -12.5144 -12.5103 -12.5103 -8.1549 -8.1549 -8.1522 -8.1522 -8.0848 -8.0848 -8.0824 -8.0824 -5.6451 -5.6451 -5.6417 -5.6417 -5.5628 -5.5628 -5.5600 -5.5600 -5.5331 -5.5331 -5.5312 -5.5312 0.8858 0.8858 0.9403 0.9403 2.2277 2.2277 2.2312 2.2312 2.2982 2.2982 2.3075 2.3075 2.5557 2.5557 2.5592 2.5592 2.5849 2.5849 2.5890 2.5890 2.7578 2.7578 2.7675 2.7675 4.4719 4.4719 4.8201 4.8201 7.9409 7.9409 8.0150 8.0150 8.7164 8.7164 9.3053 9.3053 9.7105 9.7105 10.5055 10.5055 10.8172 10.8172 11.9568 11.9568 13.0135 13.0135 13.0758 13.0758 13.2956 13.2960 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 0.8177 0.8177 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 ( 5474 PWs) bands (ev): -31.6201 -31.6201 -31.6145 -31.6145 -12.9171 -12.9171 -12.8885 -12.8885 -12.5637 -12.5637 -12.5160 -12.5160 -12.5078 -12.5078 -12.5033 -12.5033 -8.1554 -8.1554 -8.1524 -8.1524 -8.0871 -8.0871 -8.0836 -8.0836 -5.6450 -5.6450 -5.6417 -5.6417 -5.5648 -5.5648 -5.5560 -5.5560 -5.5399 -5.5399 -5.5367 -5.5367 0.2913 0.2913 0.8362 0.8362 2.1798 2.1798 2.1923 2.1923 2.2560 2.2560 2.3134 2.3134 2.4837 2.4837 2.5092 2.5092 2.5667 2.5667 2.5762 2.5762 2.6299 2.6299 2.8189 2.8189 5.7545 5.7545 6.3948 6.3948 6.7542 6.7542 7.7332 7.7332 8.4335 8.4335 9.8558 9.8558 10.8769 10.8769 11.3154 11.3154 11.4776 11.4776 11.8215 11.8215 12.7101 12.7101 12.8209 12.8209 13.1713 13.1713 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 0.0001 0.0001 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 0.2022 ( 5472 PWs) bands (ev): -31.6187 -31.6187 -31.6159 -31.6159 -12.9087 -12.9087 -12.8944 -12.8944 -12.5515 -12.5515 -12.5244 -12.5244 -12.5116 -12.5116 -12.5061 -12.5061 -8.1550 -8.1550 -8.1529 -8.1529 -8.0862 -8.0862 -8.0843 -8.0843 -5.6446 -5.6446 -5.6421 -5.6421 -5.5630 -5.5630 -5.5585 -5.5585 -5.5388 -5.5388 -5.5371 -5.5371 0.4247 0.4247 0.6996 0.6996 2.1805 2.1805 2.1911 2.1911 2.2623 2.2623 2.2969 2.2969 2.4831 2.4831 2.5067 2.5067 2.5660 2.5660 2.5727 2.5727 2.6520 2.6520 2.7357 2.7357 5.7683 5.7683 6.1308 6.1308 7.4878 7.4878 7.9388 7.9388 8.3231 8.3231 9.4574 9.4574 10.7751 10.7751 11.3144 11.3144 11.4820 11.4820 11.8894 11.8894 12.2573 12.2573 12.8447 12.8447 13.1350 13.1350 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 ( 5461 PWs) bands (ev): -31.6197 -31.6197 -31.6142 -31.6142 -12.9181 -12.9181 -12.8914 -12.8914 -12.5644 -12.5644 -12.5206 -12.5206 -12.5094 -12.5094 -12.5075 -12.5075 -8.1555 -8.1555 -8.1515 -8.1515 -8.0850 -8.0850 -8.0823 -8.0823 -5.6454 -5.6454 -5.6404 -5.6404 -5.5637 -5.5637 -5.5594 -5.5594 -5.5335 -5.5335 -5.5319 -5.5319 0.7928 0.7928 0.9945 0.9945 2.2209 2.2209 2.2260 2.2260 2.2541 2.2541 2.3727 2.3727 2.5397 2.5397 2.5644 2.5644 2.5724 2.5724 2.5873 2.5873 2.6820 2.6820 2.8552 2.8552 4.7443 4.7443 5.2660 5.2660 6.8135 6.8135 7.6878 7.6878 7.8729 7.8729 8.9654 8.9654 10.8628 10.8628 11.4434 11.4434 11.9513 11.9513 12.4232 12.4232 12.7807 12.7808 12.8478 12.8478 12.9024 12.9024 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 0.2022 ( 5466 PWs) bands (ev): -31.6184 -31.6184 -31.6156 -31.6156 -12.9103 -12.9103 -12.8969 -12.8969 -12.5524 -12.5524 -12.5263 -12.5263 -12.5156 -12.5156 -12.5103 -12.5103 -8.1551 -8.1551 -8.1519 -8.1519 -8.0845 -8.0845 -8.0827 -8.0827 -5.6448 -5.6448 -5.6409 -5.6409 -5.5631 -5.5631 -5.5605 -5.5605 -5.5330 -5.5330 -5.5320 -5.5320 0.8522 0.8522 0.9567 0.9567 2.2194 2.2194 2.2245 2.2245 2.2548 2.2548 2.3699 2.3699 2.5377 2.5377 2.5595 2.5595 2.5766 2.5766 2.5838 2.5838 2.7040 2.7040 2.8139 2.8139 4.7433 4.7433 5.0333 5.0333 6.9638 6.9638 7.5651 7.5651 8.5079 8.5079 9.4218 9.4218 10.5146 10.5146 10.8528 10.8528 11.9024 11.9024 12.2201 12.2201 12.7264 12.7264 12.9426 12.9426 13.0884 13.0884 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 ( 5460 PWs) bands (ev): -31.6197 -31.6197 -31.6141 -31.6141 -12.9184 -12.9184 -12.8924 -12.8924 -12.5644 -12.5644 -12.5211 -12.5211 -12.5109 -12.5109 -12.5092 -12.5092 -8.1554 -8.1554 -8.1512 -8.1512 -8.0840 -8.0840 -8.0822 -8.0822 -5.6447 -5.6447 -5.6398 -5.6398 -5.5649 -5.5649 -5.5601 -5.5601 -5.5310 -5.5310 -5.5309 -5.5309 0.9908 0.9908 1.0352 1.0352 2.2232 2.2232 2.2379 2.2379 2.2381 2.2381 2.4515 2.4515 2.5571 2.5571 2.5658 2.5658 2.5797 2.5797 2.5797 2.5797 2.7418 2.7418 2.8925 2.8925 4.7084 4.7084 5.0112 5.0112 5.9197 5.9197 7.3706 7.3706 8.4063 8.4063 8.4954 8.4954 11.8986 11.8986 11.9790 11.9790 12.1147 12.1147 12.2163 12.2163 12.3389 12.3389 12.4865 12.4865 13.0588 13.0588 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 0.2022 ( 5475 PWs) bands (ev): -31.6183 -31.6183 -31.6155 -31.6155 -12.9108 -12.9108 -12.8977 -12.8977 -12.5525 -12.5525 -12.5256 -12.5256 -12.5185 -12.5185 -12.5118 -12.5118 -8.1554 -8.1554 -8.1512 -8.1512 -8.0840 -8.0840 -8.0822 -8.0822 -5.6444 -5.6444 -5.6398 -5.6398 -5.5640 -5.5640 -5.5611 -5.5611 -5.5310 -5.5310 -5.5310 -5.5310 1.0014 1.0014 1.0467 1.0467 2.2197 2.2197 2.2344 2.2344 2.2410 2.2410 2.4497 2.4497 2.5551 2.5551 2.5604 2.5604 2.5795 2.5795 2.5862 2.5862 2.7362 2.7362 2.8933 2.8933 4.6043 4.6043 4.8877 4.8877 6.1569 6.1569 7.0238 7.0238 9.0027 9.0027 9.1050 9.1050 10.8644 10.8644 10.9254 10.9254 12.3379 12.3379 12.5969 12.5969 12.9233 12.9233 13.0797 13.0797 13.2140 13.2140 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 9.7309 ev ! total energy = -716.97631825 Ry Harris-Foulkes estimate = -716.97631826 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.73938658 Ry hartree contribution = 197.81181819 Ry xc contribution = -183.40530494 Ry ewald contribution = -447.64334485 Ry smearing contrib. (-TS) = -0.00010007 Ry convergence has been achieved in 9 iterations Writing output data file CaZnPb.save init_run : 1.52s CPU 1.85s WALL ( 1 calls) electrons : 40.02s CPU 41.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.92s CPU 1.05s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 34.04s CPU 35.21s WALL ( 10 calls) sum_band : 4.76s CPU 4.82s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.20s CPU 1.23s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 294 calls) cegterg : 32.63s CPU 33.03s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.96s WALL ( 140 calls) addusdens : 0.90s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 15.71s CPU 16.02s WALL ( 844 calls) s_psi : 1.62s CPU 1.60s WALL ( 844 calls) g_psi : 0.03s CPU 0.04s WALL ( 690 calls) cdiaghg : 12.09s CPU 12.21s WALL ( 816 calls) cegterg:over : 1.46s CPU 1.40s WALL ( 690 calls) cegterg:upda : 1.27s CPU 1.30s WALL ( 690 calls) cegterg:last : 0.32s CPU 0.34s WALL ( 140 calls) cdiaghg:chol : 0.65s CPU 0.72s WALL ( 816 calls) cdiaghg:inve : 0.62s CPU 0.52s WALL ( 816 calls) cdiaghg:para : 0.79s CPU 0.95s WALL ( 1632 calls) Called by h_psi: h_psi:vloc : 12.41s CPU 12.66s WALL ( 844 calls) h_psi:vnl : 3.26s CPU 3.29s WALL ( 844 calls) add_vuspsi : 1.71s CPU 1.80s WALL ( 844 calls) General routines calbec : 2.03s CPU 1.98s WALL ( 984 calls) fft : 0.13s CPU 0.14s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 13.53s CPU 13.79s WALL ( 164116 calls) interpolate : 0.03s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 5.28s CPU 5.48s WALL ( 164500 calls) PWSCF : 45.38s CPU 50.50s WALL This run was terminated on: 16:27:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=