Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:34:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 49 13 1800 1639 239 Max 53 50 14 1805 1658 246 Sum 3793 3571 1003 129807 118663 17445 bravais-lattice index = 14 lattice parameter (alat) = 16.1175 a.u. unit-cell volume = 2487.8700 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 212.0000 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)= 16.117473 celldm(2)= 1.000000 celldm(3)= 0.686130 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 0.686130 ) 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 1.457450 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( -0.3430648 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3430648 ) 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 ) ( -0.3430648 ) 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 ) ( -0.3430648 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3430648 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3430648 ) 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 ) ( 0.3430648 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3430648 ) 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 ) ( 0.3430648 ) 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 ) ( 0.3430648 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3430648 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3430648 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3643626), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7287252), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3643626), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7287252), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3643626), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7287252), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 129807 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 118663 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 416, 148) NL pseudopotentials 1.16 Mb ( 208, 364) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1805) G-vector shells 0.01 Mb ( 899) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.76 Mb ( 416, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.64 Mb ( 364, 2, 148) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 123.97218, renormalised to 124.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.04E-04, avg # of iterations = 1.9 total cpu time spent up to now is 26.9 secs total energy = -907.76370724 Ry Harris-Foulkes estimate = -908.67238323 Ry estimated scf accuracy < 1.15019234 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 7.3 total cpu time spent up to now is 47.9 secs total energy = -906.60159898 Ry Harris-Foulkes estimate = -910.93494478 Ry estimated scf accuracy < 20.00329118 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 7.1 total cpu time spent up to now is 69.5 secs total energy = -908.38533886 Ry Harris-Foulkes estimate = -908.55671231 Ry estimated scf accuracy < 0.50003281 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 2.3 total cpu time spent up to now is 80.2 secs total energy = -908.43828775 Ry Harris-Foulkes estimate = -908.44789629 Ry estimated scf accuracy < 0.03123587 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 7.1 total cpu time spent up to now is 100.7 secs total energy = -908.45141765 Ry Harris-Foulkes estimate = -908.45506705 Ry estimated scf accuracy < 0.01205702 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-06, avg # of iterations = 3.7 total cpu time spent up to now is 111.4 secs total energy = -908.45064087 Ry Harris-Foulkes estimate = -908.45224993 Ry estimated scf accuracy < 0.00398001 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.21E-06, avg # of iterations = 7.8 total cpu time spent up to now is 128.4 secs total energy = -908.45176105 Ry Harris-Foulkes estimate = -908.45187596 Ry estimated scf accuracy < 0.00039857 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 4.0 total cpu time spent up to now is 140.9 secs total energy = -908.45182212 Ry Harris-Foulkes estimate = -908.45183029 Ry estimated scf accuracy < 0.00002404 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 6.1 total cpu time spent up to now is 158.3 secs total energy = -908.45183478 Ry Harris-Foulkes estimate = -908.45183785 Ry estimated scf accuracy < 0.00001116 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 168.7 secs total energy = -908.45183594 Ry Harris-Foulkes estimate = -908.45183605 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 6.0 total cpu time spent up to now is 188.4 secs total energy = -908.45183624 Ry Harris-Foulkes estimate = -908.45183632 Ry estimated scf accuracy < 0.00000051 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.6 total cpu time spent up to now is 197.9 secs total energy = -908.45183623 Ry Harris-Foulkes estimate = -908.45183626 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-11, avg # of iterations = 4.0 total cpu time spent up to now is 210.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14785 PWs) bands (ev): -6.9583 -6.9583 -6.9505 -6.9505 -6.9470 -6.9470 -6.9388 -6.9388 -6.9379 -6.9379 -6.9324 -6.9324 -6.9251 -6.9251 -6.9244 -6.9244 -6.9236 -6.9236 -6.9111 -6.9111 -6.9100 -6.9100 -6.9047 -6.9047 -4.4631 -4.4631 -4.4594 -4.4594 -4.4540 -4.4540 -4.4527 -4.4527 -4.4488 -4.4488 -4.4334 -4.4334 -4.4204 -4.4204 -4.4123 -4.4123 -4.4106 -4.4106 -4.4044 -4.4044 -4.3812 -4.3812 -4.3785 -4.3785 -4.3735 -4.3735 -4.3735 -4.3735 -4.3717 -4.3717 -4.3474 -4.3474 -4.3344 -4.3344 -4.3285 -4.3285 0.4000 0.4000 1.6294 1.6294 1.6368 1.6368 2.6268 2.6268 2.6300 2.6300 2.9255 2.9255 6.2594 6.2594 6.8202 6.8202 7.2178 7.2178 7.3899 7.3899 7.4344 7.4344 7.6623 7.6623 8.1613 8.1613 8.2184 8.2184 8.4120 8.4120 8.4575 8.4575 8.9465 8.9465 9.2764 9.2764 9.4121 9.4121 9.5356 9.5356 9.5621 9.5621 9.8354 9.8354 9.8934 9.8934 9.9188 9.9188 9.9447 9.9447 9.9712 9.9712 10.0210 10.0210 10.0988 10.0988 10.3037 10.3037 10.3482 10.3482 10.5223 10.5223 10.5430 10.5430 11.2762 11.2762 11.3097 11.3097 11.4297 11.4297 11.4970 11.4970 11.5726 11.5726 11.7584 11.7584 12.1324 12.1324 12.1721 12.1721 12.3988 12.3988 12.9640 12.9640 13.0448 13.0448 13.0534 13.0534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3644 ( 14869 PWs) bands (ev): -6.9539 -6.9539 -6.9508 -6.9508 -6.9439 -6.9439 -6.9419 -6.9419 -6.9404 -6.9404 -6.9303 -6.9303 -6.9276 -6.9276 -6.9256 -6.9256 -6.9197 -6.9197 -6.9122 -6.9122 -6.9108 -6.9108 -6.9107 -6.9107 -4.4659 -4.4659 -4.4609 -4.4609 -4.4531 -4.4531 -4.4522 -4.4522 -4.4434 -4.4434 -4.4383 -4.4383 -4.4158 -4.4158 -4.4132 -4.4132 -4.4121 -4.4121 -4.4040 -4.4040 -4.3955 -4.3955 -4.3924 -4.3924 -4.3737 -4.3737 -4.3647 -4.3647 -4.3586 -4.3586 -4.3392 -4.3392 -4.3367 -4.3367 -4.3325 -4.3325 0.6782 0.6782 1.8011 1.8011 1.8068 1.8068 2.4083 2.4083 2.5502 2.5502 2.5520 2.5520 6.6052 6.6052 6.7232 6.7232 6.9543 6.9543 7.3063 7.3063 7.3603 7.3603 7.8841 7.8841 7.9039 7.9039 8.5164 8.5164 8.7803 8.7803 8.8391 8.8391 8.9430 8.9430 9.0550 9.0550 9.2196 9.2196 9.4378 9.4378 9.4537 9.4537 9.5272 9.5272 9.6764 9.6764 9.7067 9.7067 10.0116 10.0116 10.0257 10.0257 10.0618 10.0618 10.3333 10.3333 10.5271 10.5271 10.5325 10.5325 10.7859 10.7859 11.0068 11.0068 11.0560 11.0560 11.3589 11.3589 11.3919 11.3919 11.6233 11.6233 11.6327 11.6327 11.6474 11.6474 12.4277 12.4277 12.4622 12.4622 12.8613 12.8613 12.8728 12.8728 12.9826 12.9826 13.0079 13.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7287 ( 14760 PWs) bands (ev): -6.9492 -6.9492 -6.9492 -6.9492 -6.9425 -6.9425 -6.9425 -6.9425 -6.9385 -6.9385 -6.9385 -6.9385 -6.9241 -6.9241 -6.9241 -6.9241 -6.9178 -6.9178 -6.9178 -6.9178 -6.9135 -6.9135 -6.9135 -6.9135 -4.4543 -4.4543 -4.4543 -4.4543 -4.4504 -4.4504 -4.4504 -4.4504 -4.4485 -4.4485 -4.4485 -4.4485 -4.4274 -4.4274 -4.4274 -4.4274 -4.4116 -4.4116 -4.4116 -4.4116 -4.3948 -4.3948 -4.3948 -4.3948 -4.3553 -4.3553 -4.3553 -4.3553 -4.3451 -4.3451 -4.3451 -4.3451 -4.3403 -4.3403 -4.3403 -4.3403 1.4402 1.4402 1.4402 1.4402 2.2153 2.2153 2.2153 2.2153 2.2170 2.2170 2.2170 2.2170 6.8263 6.8263 6.8263 6.8263 7.0664 7.0664 7.0664 7.0664 7.6007 7.6007 7.6007 7.6007 8.2810 8.2810 8.2810 8.2810 8.7075 8.7075 8.7075 8.7075 9.0212 9.0212 9.0212 9.0212 9.0716 9.0716 9.0716 9.0716 9.5984 9.5984 9.5984 9.5984 9.6353 9.6353 9.6353 9.6353 10.1352 10.1352 10.1352 10.1352 10.2915 10.2915 10.2915 10.2915 10.3180 10.3180 10.3180 10.3180 11.4408 11.4408 11.4408 11.4408 11.5309 11.5309 11.5309 11.5309 11.5681 11.5681 11.5681 11.5681 11.7702 11.7702 11.7702 11.7702 13.0144 13.0144 13.0145 13.0145 13.0206 13.0207 13.0208 13.0210 13.0354 13.0354 13.0355 13.0356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 14868 PWs) bands (ev): -6.9535 -6.9535 -6.9445 -6.9445 -6.9444 -6.9444 -6.9418 -6.9418 -6.9379 -6.9379 -6.9362 -6.9362 -6.9317 -6.9317 -6.9248 -6.9248 -6.9236 -6.9236 -6.9122 -6.9122 -6.9090 -6.9090 -6.9043 -6.9043 -4.4596 -4.4596 -4.4574 -4.4574 -4.4511 -4.4511 -4.4501 -4.4501 -4.4436 -4.4436 -4.4381 -4.4381 -4.4184 -4.4184 -4.4129 -4.4129 -4.4078 -4.4078 -4.3982 -4.3982 -4.3904 -4.3904 -4.3862 -4.3862 -4.3790 -4.3790 -4.3756 -4.3756 -4.3726 -4.3726 -4.3428 -4.3428 -4.3346 -4.3346 -4.3296 -4.3296 0.6562 0.6562 1.3160 1.3160 1.5425 1.5425 2.5141 2.5141 2.6928 2.6928 2.9912 2.9912 6.4624 6.4624 6.8870 6.8870 7.1505 7.1505 7.4105 7.4105 7.7284 7.7284 7.7606 7.7606 8.1740 8.1740 8.3088 8.3088 8.4876 8.4876 8.5178 8.5178 8.6998 8.6998 9.0302 9.0302 9.2355 9.2355 9.4421 9.4421 9.5568 9.5568 9.7117 9.7117 9.7955 9.7955 9.9124 9.9124 9.9326 9.9326 10.0543 10.0543 10.1100 10.1100 10.2547 10.2547 10.2703 10.2703 10.2782 10.2782 10.3291 10.3291 10.8033 10.8033 11.0441 11.0441 11.2704 11.2704 11.4200 11.4200 11.6240 11.6240 11.6939 11.6939 11.9254 11.9254 12.0709 12.0709 12.1561 12.1561 12.5395 12.5395 12.8594 12.8595 12.9105 12.9105 13.0579 13.0584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3644 ( 14856 PWs) bands (ev): -6.9517 -6.9517 -6.9464 -6.9464 -6.9453 -6.9453 -6.9432 -6.9432 -6.9368 -6.9368 -6.9336 -6.9336 -6.9317 -6.9317 -6.9238 -6.9238 -6.9221 -6.9221 -6.9147 -6.9147 -6.9101 -6.9101 -6.9084 -6.9084 -4.4623 -4.4623 -4.4609 -4.4609 -4.4539 -4.4539 -4.4481 -4.4481 -4.4445 -4.4445 -4.4365 -4.4365 -4.4187 -4.4187 -4.4155 -4.4155 -4.4104 -4.4104 -4.4018 -4.4018 -4.3994 -4.3994 -4.3941 -4.3941 -4.3725 -4.3725 -4.3658 -4.3658 -4.3584 -4.3584 -4.3392 -4.3392 -4.3363 -4.3363 -4.3335 -4.3335 0.9221 0.9221 1.5259 1.5259 1.7095 1.7095 2.4490 2.4490 2.4910 2.4910 2.6035 2.6035 6.5047 6.5047 6.7651 6.7651 6.9113 6.9113 7.0749 7.0749 7.6745 7.6745 8.1208 8.1208 8.1980 8.1980 8.3531 8.3531 8.5565 8.5565 8.7712 8.7712 8.8864 8.8864 9.1063 9.1063 9.2868 9.2868 9.3967 9.3967 9.5177 9.5177 9.6016 9.6016 9.7555 9.7555 9.9123 9.9123 10.0111 10.0111 10.0763 10.0763 10.0906 10.0906 10.2942 10.2942 10.6055 10.6055 10.7456 10.7456 10.8276 10.8276 10.9307 10.9307 11.1894 11.1894 11.3305 11.3305 11.4112 11.4112 11.4977 11.4977 11.6070 11.6070 11.9102 11.9102 12.0188 12.0188 12.2709 12.2709 12.5032 12.5032 12.6995 12.6995 12.7294 12.7294 13.0001 13.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0459 0.0459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7287 ( 14850 PWs) bands (ev): -6.9487 -6.9487 -6.9480 -6.9480 -6.9439 -6.9439 -6.9422 -6.9422 -6.9402 -6.9402 -6.9390 -6.9390 -6.9228 -6.9228 -6.9223 -6.9223 -6.9180 -6.9180 -6.9173 -6.9173 -6.9152 -6.9152 -6.9142 -6.9142 -4.4554 -4.4554 -4.4548 -4.4548 -4.4533 -4.4533 -4.4523 -4.4523 -4.4479 -4.4479 -4.4467 -4.4467 -4.4249 -4.4249 -4.4241 -4.4241 -4.4133 -4.4133 -4.4099 -4.4099 -4.3986 -4.3986 -4.3965 -4.3965 -4.3521 -4.3521 -4.3515 -4.3515 -4.3461 -4.3461 -4.3457 -4.3457 -4.3411 -4.3411 -4.3411 -4.3411 1.6354 1.6354 1.6355 1.6355 2.0426 2.0426 2.0432 2.0432 2.1509 2.1509 2.1514 2.1514 6.6741 6.6741 6.7262 6.7262 6.8747 6.8747 6.9572 6.9572 7.6942 7.6942 7.7350 7.7350 8.3011 8.3011 8.3303 8.3303 8.7109 8.7109 8.7150 8.7150 8.8915 8.8915 8.9809 8.9809 9.3917 9.3917 9.4580 9.4580 9.6348 9.6348 9.6923 9.6923 9.8022 9.8022 9.8582 9.8582 10.1609 10.1609 10.1712 10.1712 10.3938 10.3938 10.4065 10.4065 10.5761 10.5761 10.6135 10.6135 11.2482 11.2482 11.2593 11.2593 11.5905 11.5905 11.5953 11.5953 11.7556 11.7556 11.7600 11.7600 11.8039 11.8039 11.8058 11.8058 12.2876 12.2876 12.3447 12.3447 12.4905 12.4905 12.5324 12.5324 12.6015 12.6016 12.6430 12.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14892 PWs) bands (ev): -6.9510 -6.9510 -6.9474 -6.9474 -6.9418 -6.9418 -6.9389 -6.9389 -6.9382 -6.9382 -6.9338 -6.9338 -6.9316 -6.9316 -6.9294 -6.9294 -6.9260 -6.9260 -6.9129 -6.9129 -6.9086 -6.9086 -6.9041 -6.9041 -4.4630 -4.4630 -4.4548 -4.4548 -4.4490 -4.4490 -4.4436 -4.4436 -4.4430 -4.4430 -4.4393 -4.4393 -4.4176 -4.4176 -4.4121 -4.4121 -4.4078 -4.4078 -4.3958 -4.3958 -4.3914 -4.3914 -4.3914 -4.3914 -4.3784 -4.3784 -4.3776 -4.3776 -4.3768 -4.3768 -4.3413 -4.3413 -4.3349 -4.3349 -4.3304 -4.3304 1.0119 1.0119 1.0158 1.0158 1.4129 1.4129 2.3775 2.3775 2.9094 2.9094 2.9179 2.9179 6.8732 6.8732 7.0129 7.0129 7.0938 7.0938 7.2789 7.2789 7.3437 7.3437 7.9807 7.9807 7.9958 7.9958 8.3242 8.3242 8.4375 8.4375 8.5913 8.5913 8.9525 8.9525 8.9561 8.9561 9.1182 9.1182 9.3231 9.3231 9.5014 9.5014 9.7755 9.7755 9.8258 9.8258 9.9873 9.9873 10.0453 10.0453 10.0481 10.0481 10.0602 10.0602 10.1320 10.1320 10.2957 10.2957 10.3958 10.3958 10.4367 10.4367 10.5851 10.5851 11.1371 11.1371 11.1550 11.1550 11.6400 11.6400 11.6783 11.6783 11.7604 11.7604 11.8228 11.8228 11.8582 11.8582 12.0648 12.0648 12.7885 12.7885 12.8149 12.8149 13.0250 13.0250 13.1218 13.1218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6908 0.6908 0.3753 0.3753 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3644 ( 14883 PWs) bands (ev): -6.9491 -6.9491 -6.9479 -6.9479 -6.9467 -6.9467 -6.9420 -6.9420 -6.9358 -6.9358 -6.9313 -6.9313 -6.9295 -6.9295 -6.9276 -6.9276 -6.9245 -6.9245 -6.9153 -6.9153 -6.9114 -6.9114 -6.9066 -6.9066 -4.4613 -4.4613 -4.4604 -4.4604 -4.4554 -4.4554 -4.4471 -4.4471 -4.4444 -4.4444 -4.4330 -4.4330 -4.4186 -4.4186 -4.4168 -4.4168 -4.4086 -4.4086 -4.4045 -4.4045 -4.4009 -4.4009 -4.3948 -4.3948 -4.3699 -4.3699 -4.3671 -4.3671 -4.3587 -4.3587 -4.3393 -4.3393 -4.3375 -4.3375 -4.3333 -4.3333 1.2560 1.2560 1.2595 1.2595 1.5880 1.5880 2.3132 2.3132 2.6154 2.6154 2.6201 2.6201 6.6016 6.6016 6.8058 6.8058 6.8745 6.8745 7.2622 7.2622 7.2849 7.2849 7.7340 7.7340 8.4692 8.4692 8.5073 8.5073 8.6112 8.6112 8.8518 8.8518 8.9945 8.9945 9.0815 9.0815 9.3410 9.3410 9.3483 9.3483 9.4476 9.4476 9.7012 9.7012 9.8810 9.8810 9.9204 9.9204 10.0032 10.0032 10.1924 10.1924 10.2827 10.2827 10.2981 10.2981 10.4366 10.4366 10.8147 10.8147 10.8209 10.8209 10.8771 10.8771 11.1481 11.1481 11.1577 11.1577 11.4086 11.4086 11.4709 11.4709 11.6543 11.6543 12.1132 12.1132 12.1725 12.1725 12.1727 12.1727 12.3912 12.3912 12.6783 12.6783 12.6932 12.6932 12.7631 12.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4993 0.4993 0.3298 0.3298 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7287 ( 14886 PWs) bands (ev): -6.9479 -6.9479 -6.9479 -6.9479 -6.9433 -6.9433 -6.9433 -6.9433 -6.9401 -6.9401 -6.9401 -6.9401 -6.9204 -6.9204 -6.9204 -6.9204 -6.9197 -6.9197 -6.9197 -6.9197 -6.9145 -6.9145 -6.9145 -6.9145 -4.4554 -4.4554 -4.4554 -4.4554 -4.4524 -4.4524 -4.4524 -4.4524 -4.4492 -4.4492 -4.4492 -4.4492 -4.4234 -4.4234 -4.4234 -4.4234 -4.4093 -4.4093 -4.4093 -4.4093 -4.3999 -4.3999 -4.3999 -4.3999 -4.3499 -4.3499 -4.3499 -4.3499 -4.3460 -4.3460 -4.3460 -4.3460 -4.3422 -4.3422 -4.3422 -4.3422 1.9008 1.9008 1.9008 1.9008 1.9034 1.9034 1.9034 1.9034 1.9992 1.9992 1.9992 1.9992 6.7890 6.7890 6.7890 6.7890 7.0220 7.0220 7.0220 7.0220 7.1491 7.1491 7.1491 7.1491 8.6739 8.6739 8.6739 8.6739 8.7836 8.7836 8.7836 8.7836 8.9648 8.9648 8.9648 8.9648 9.5282 9.5282 9.5282 9.5282 9.6566 9.6566 9.6566 9.6566 9.8928 9.8928 9.8928 9.8928 10.2359 10.2359 10.2359 10.2359 10.6329 10.6329 10.6329 10.6329 10.6488 10.6488 10.6488 10.6488 10.8861 10.8861 10.8861 10.8861 11.6706 11.6706 11.6706 11.6706 11.6911 11.6911 11.6911 11.6912 11.9499 11.9499 11.9499 11.9499 12.3800 12.3800 12.3800 12.3800 12.4808 12.4808 12.4809 12.4809 12.6515 12.6515 12.6516 12.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1481 ev ! total energy = -908.45183625 Ry Harris-Foulkes estimate = -908.45183626 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.67138391 Ry hartree contribution = 228.35190885 Ry xc contribution = -259.59778357 Ry ewald contribution = -602.53401083 Ry smearing contrib. (-TS) = -0.00056679 Ry convergence has been achieved in 13 iterations Writing output data file Zr5Pb3.save init_run : 6.35s CPU 6.50s WALL ( 1 calls) electrons : 201.37s CPU 202.65s WALL ( 1 calls) Called by init_run: wfcinit : 6.09s CPU 6.16s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 179.86s CPU 180.88s WALL ( 14 calls) sum_band : 20.19s CPU 20.39s WALL ( 14 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.11s CPU 1.12s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 261 calls) cegterg : 177.52s CPU 178.49s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.98s WALL ( 126 calls) addusdens : 0.38s CPU 0.39s WALL ( 14 calls) Called by *egterg: h_psi : 103.68s CPU 104.62s WALL ( 719 calls) s_psi : 4.66s CPU 4.66s WALL ( 719 calls) g_psi : 0.08s CPU 0.10s WALL ( 584 calls) cdiaghg : 59.12s CPU 59.25s WALL ( 701 calls) cegterg:over : 6.71s CPU 6.66s WALL ( 584 calls) cegterg:upda : 3.90s CPU 3.91s WALL ( 584 calls) cegterg:last : 1.61s CPU 1.59s WALL ( 134 calls) cdiaghg:chol : 2.25s CPU 2.23s WALL ( 701 calls) cdiaghg:inve : 1.84s CPU 1.86s WALL ( 701 calls) cdiaghg:para : 4.84s CPU 4.81s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 92.59s CPU 93.45s WALL ( 719 calls) h_psi:vnl : 10.96s CPU 11.02s WALL ( 719 calls) add_vuspsi : 5.04s CPU 5.06s WALL ( 719 calls) General routines calbec : 7.82s CPU 7.86s WALL ( 845 calls) fft : 0.35s CPU 0.35s WALL ( 428 calls) ffts : 0.09s CPU 0.09s WALL ( 112 calls) fftw : 106.68s CPU 107.84s WALL ( 259172 calls) interpolate : 0.20s CPU 0.19s WALL ( 112 calls) Parallel routines fft_scatter : 80.47s CPU 80.77s WALL ( 259712 calls) PWSCF : 3m35.34s CPU 3m38.04s WALL This run was terminated on: 8:38:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=