Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:13:23 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 file Ga.rel-pbe-dnl-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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 52 14 2306 1748 256 Max 63 53 15 2313 1767 261 Sum 4507 3781 1039 166309 126483 18561 bravais-lattice index = 14 lattice parameter (alat) = 16.5258 a.u. unit-cell volume = 2647.2712 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 150.00 number of Kohn-Sham states= 180 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 16.525843 celldm(2)= 1.000000 celldm(3)= 0.677294 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 0.677294 ) 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 1.476465 ) 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 PseudoPot. # 3 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Ga 13.00 69.72300 Ga( 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 ) ( 0.3386468 ) 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 0.3691162), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7382323), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3691162), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7382323), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3691162), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7382323), 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: 166309 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 126483 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 440, 180) NL pseudopotentials 1.45 Mb ( 220, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2308) G-vector shells 0.01 Mb ( 1128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.83 Mb ( 440, 720) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 2.37 Mb ( 432, 2, 180) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 149.96675, renormalised to 150.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 73.3 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 = 4.09E-04, avg # of iterations = 2.2 total cpu time spent up to now is 25.3 secs total energy = -1250.42443757 Ry Harris-Foulkes estimate = -1250.89910327 Ry estimated scf accuracy < 0.64641620 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 6.3 total cpu time spent up to now is 43.2 secs total energy = -1250.16483150 Ry Harris-Foulkes estimate = -1251.02491536 Ry estimated scf accuracy < 2.44138296 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 5.8 total cpu time spent up to now is 59.1 secs total energy = -1250.48341805 Ry Harris-Foulkes estimate = -1250.94513053 Ry estimated scf accuracy < 2.19057995 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 4.4 total cpu time spent up to now is 70.5 secs total energy = -1250.68896331 Ry Harris-Foulkes estimate = -1250.70492445 Ry estimated scf accuracy < 0.03751030 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 9.9 total cpu time spent up to now is 92.7 secs total energy = -1250.69994327 Ry Harris-Foulkes estimate = -1250.70328908 Ry estimated scf accuracy < 0.00767560 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 4.3 total cpu time spent up to now is 104.0 secs total energy = -1250.70116162 Ry Harris-Foulkes estimate = -1250.70134433 Ry estimated scf accuracy < 0.00045337 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 5.8 total cpu time spent up to now is 119.9 secs total energy = -1250.70134126 Ry Harris-Foulkes estimate = -1250.70136843 Ry estimated scf accuracy < 0.00008229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-08, avg # of iterations = 2.7 total cpu time spent up to now is 129.8 secs total energy = -1250.70135034 Ry Harris-Foulkes estimate = -1250.70135446 Ry estimated scf accuracy < 0.00001248 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-09, avg # of iterations = 4.9 total cpu time spent up to now is 142.6 secs total energy = -1250.70135403 Ry Harris-Foulkes estimate = -1250.70135443 Ry estimated scf accuracy < 0.00000109 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 3.4 total cpu time spent up to now is 153.6 secs total energy = -1250.70135419 Ry Harris-Foulkes estimate = -1250.70135426 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 4.2 total cpu time spent up to now is 166.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15823 PWs) bands (ev): -6.5868 -6.5868 -6.5832 -6.5832 -6.5781 -6.5781 -6.5758 -6.5758 -6.5676 -6.5676 -6.5657 -6.5657 -6.5647 -6.5647 -6.5643 -6.5643 -6.5584 -6.5584 -6.5537 -6.5537 -6.5492 -6.5492 -6.5442 -6.5442 -4.0806 -4.0806 -4.0779 -4.0779 -4.0770 -4.0770 -4.0748 -4.0748 -4.0729 -4.0729 -4.0627 -4.0627 -4.0475 -4.0475 -4.0401 -4.0401 -4.0362 -4.0362 -4.0311 -4.0311 -4.0168 -4.0168 -4.0143 -4.0143 -4.0092 -4.0092 -4.0084 -4.0084 -4.0008 -4.0008 -3.9926 -3.9926 -3.9766 -3.9766 -3.9762 -3.9762 -3.4173 -3.4173 -3.3819 -3.3819 -3.3676 -3.3676 -3.3531 -3.3531 -2.9691 -2.9691 -2.9632 -2.9632 -2.9024 -2.9024 -2.8801 -2.8801 -2.8757 -2.8757 -2.8492 -2.8492 0.8330 0.8330 2.1351 2.1351 2.1374 2.1374 2.8817 2.8817 2.8899 2.8899 3.2248 3.2248 3.9425 3.9425 6.2926 6.2926 6.7529 6.7529 7.3992 7.3992 7.4025 7.4025 7.6999 7.6999 7.8832 7.8832 8.3278 8.3278 8.4171 8.4171 8.5736 8.5736 8.7029 8.7029 8.9054 8.9054 9.0424 9.0424 9.1042 9.1042 9.1900 9.1900 9.3205 9.3205 9.5830 9.5830 9.7203 9.7203 10.2566 10.2566 10.2707 10.2707 10.2941 10.2941 10.3300 10.3300 10.3690 10.3690 10.5138 10.5138 10.6702 10.6702 10.7064 10.7064 10.7521 10.7521 10.7995 10.7995 10.8210 10.8210 11.2213 11.2213 11.3075 11.3075 11.8362 11.8362 12.3106 12.3106 12.3831 12.3831 12.8285 12.8285 13.2024 13.2024 13.2250 13.2250 13.2980 13.2980 13.3140 13.3140 13.3738 13.3738 13.4800 13.4800 13.5034 13.5034 13.5610 13.5610 13.7232 13.7232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 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 0.0000 0.3691 ( 15847 PWs) bands (ev): -6.5841 -6.5841 -6.5834 -6.5834 -6.5782 -6.5782 -6.5728 -6.5728 -6.5715 -6.5715 -6.5678 -6.5678 -6.5675 -6.5675 -6.5602 -6.5602 -6.5567 -6.5567 -6.5525 -6.5525 -6.5496 -6.5496 -6.5480 -6.5480 -4.0808 -4.0808 -4.0799 -4.0799 -4.0732 -4.0732 -4.0726 -4.0726 -4.0651 -4.0651 -4.0640 -4.0640 -4.0475 -4.0475 -4.0378 -4.0378 -4.0375 -4.0375 -4.0320 -4.0320 -4.0248 -4.0248 -4.0247 -4.0247 -4.0123 -4.0123 -4.0001 -4.0001 -3.9991 -3.9991 -3.9835 -3.9835 -3.9815 -3.9815 -3.9812 -3.9812 -3.4032 -3.4032 -3.3796 -3.3796 -3.3647 -3.3647 -3.3544 -3.3544 -2.9607 -2.9607 -2.9516 -2.9516 -2.9025 -2.9025 -2.8895 -2.8895 -2.8824 -2.8824 -2.8702 -2.8702 1.1093 1.1093 2.2956 2.2956 2.2968 2.2968 2.7756 2.7756 2.8716 2.8716 2.8778 2.8778 4.1274 4.1274 5.5738 5.5738 6.9093 6.9093 7.0766 7.0766 7.0923 7.0923 7.6782 7.6782 7.7176 7.7176 8.1135 8.1135 8.7159 8.7159 8.7514 8.7514 9.0126 9.0126 9.0869 9.0869 9.1530 9.1530 9.4080 9.4080 9.4159 9.4159 9.5085 9.5085 9.6160 9.6160 9.7162 9.7162 9.7398 9.7398 10.2864 10.2864 10.3482 10.3482 10.5368 10.5368 10.6371 10.6371 10.7714 10.7714 10.8070 10.8070 10.8363 10.8363 10.8450 10.8450 11.0054 11.0054 11.1351 11.1351 11.3188 11.3188 11.3745 11.3745 11.3751 11.3751 12.3214 12.3214 12.4073 12.4073 13.0122 13.0122 13.0538 13.0538 13.0703 13.0703 13.1597 13.1597 13.2050 13.2050 13.2577 13.2577 13.4115 13.4115 13.4343 13.4343 13.5931 13.5931 13.7102 13.7102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9764 0.9764 0.4080 0.4080 0.3977 0.3977 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 0.0000-0.7382 ( 15806 PWs) bands (ev): -6.5799 -6.5799 -6.5799 -6.5799 -6.5763 -6.5763 -6.5763 -6.5763 -6.5748 -6.5748 -6.5748 -6.5748 -6.5593 -6.5593 -6.5593 -6.5593 -6.5533 -6.5533 -6.5533 -6.5533 -6.5526 -6.5526 -6.5526 -6.5526 -4.0731 -4.0731 -4.0731 -4.0731 -4.0671 -4.0671 -4.0671 -4.0671 -4.0654 -4.0654 -4.0654 -4.0654 -4.0481 -4.0481 -4.0481 -4.0481 -4.0426 -4.0426 -4.0426 -4.0426 -4.0343 -4.0343 -4.0343 -4.0343 -3.9952 -3.9952 -3.9952 -3.9952 -3.9886 -3.9886 -3.9886 -3.9886 -3.9853 -3.9853 -3.9853 -3.9853 -3.3828 -3.3828 -3.3828 -3.3828 -3.3587 -3.3587 -3.3587 -3.3587 -2.9292 -2.9292 -2.9292 -2.9292 -2.9215 -2.9215 -2.9215 -2.9215 -2.8863 -2.8863 -2.8863 -2.8863 1.8600 1.8600 1.8600 1.8600 2.6547 2.6547 2.6547 2.6547 2.6568 2.6568 2.6568 2.6568 4.6815 4.6815 4.6815 4.6815 6.9746 6.9746 6.9746 6.9746 7.1657 7.1657 7.1657 7.1657 7.9830 7.9830 7.9830 7.9830 8.5381 8.5381 8.5381 8.5381 9.1041 9.1041 9.1041 9.1041 9.1267 9.1267 9.1267 9.1267 9.8656 9.8656 9.8656 9.8656 9.8763 9.8763 9.8763 9.8763 10.0514 10.0514 10.0514 10.0514 10.5374 10.5374 10.5374 10.5374 10.5811 10.5811 10.5811 10.5811 11.1534 11.1534 11.1534 11.1534 11.2010 11.2010 11.2010 11.2010 11.3604 11.3604 11.3604 11.3604 11.6637 11.6637 11.6637 11.6637 12.9224 12.9224 12.9224 12.9224 12.9641 12.9641 12.9641 12.9641 13.0758 13.0758 13.0758 13.0758 13.1403 13.1403 13.1403 13.1403 13.3583 13.3583 13.3583 13.3583 13.3779 13.3780 13.3780 13.3786 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6613 0.6613 0.6613 0.6613 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 ( 15824 PWs) bands (ev): -6.5841 -6.5841 -6.5809 -6.5809 -6.5788 -6.5788 -6.5735 -6.5735 -6.5701 -6.5701 -6.5687 -6.5687 -6.5670 -6.5670 -6.5622 -6.5622 -6.5580 -6.5580 -6.5537 -6.5537 -6.5497 -6.5497 -6.5449 -6.5449 -4.0790 -4.0790 -4.0783 -4.0783 -4.0744 -4.0744 -4.0734 -4.0734 -4.0678 -4.0678 -4.0665 -4.0665 -4.0435 -4.0435 -4.0404 -4.0404 -4.0368 -4.0368 -4.0266 -4.0266 -4.0216 -4.0216 -4.0188 -4.0188 -4.0142 -4.0142 -4.0055 -4.0055 -4.0021 -4.0021 -3.9899 -3.9899 -3.9803 -3.9803 -3.9764 -3.9764 -3.4172 -3.4172 -3.3811 -3.3811 -3.3673 -3.3673 -3.3532 -3.3532 -2.9691 -2.9691 -2.9630 -2.9630 -2.9023 -2.9023 -2.8803 -2.8803 -2.8756 -2.8756 -2.8493 -2.8493 1.1118 1.1118 1.7798 1.7798 2.0372 2.0372 2.6824 2.6824 2.9760 2.9760 3.2786 3.2786 4.0664 4.0664 6.2816 6.2816 6.9568 6.9568 7.2285 7.2285 7.6400 7.6400 7.8677 7.8677 7.9398 7.9398 8.1329 8.1329 8.2976 8.2976 8.5391 8.5391 8.8268 8.8268 8.8654 8.8654 9.1449 9.1449 9.2006 9.2006 9.4346 9.4346 9.6206 9.6206 9.7075 9.7075 9.8741 9.8741 9.9747 9.9747 10.0909 10.0909 10.2177 10.2177 10.3093 10.3093 10.3617 10.3617 10.4219 10.4219 10.4505 10.4505 10.6296 10.6296 10.6930 10.6930 10.7575 10.7575 10.9946 10.9946 11.0726 11.0726 11.4524 11.4524 12.0238 12.0238 12.2237 12.2237 12.2524 12.2524 12.6260 12.6260 12.8282 12.8282 13.0063 13.0063 13.0289 13.0289 13.1845 13.1845 13.2857 13.2857 13.3094 13.3094 13.4381 13.4381 13.7837 13.7838 13.8054 13.8056 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 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 0.3691 ( 15807 PWs) bands (ev): -6.5838 -6.5838 -6.5809 -6.5809 -6.5789 -6.5789 -6.5737 -6.5737 -6.5716 -6.5716 -6.5697 -6.5697 -6.5648 -6.5648 -6.5609 -6.5609 -6.5569 -6.5569 -6.5530 -6.5530 -6.5504 -6.5504 -6.5472 -6.5472 -4.0808 -4.0808 -4.0776 -4.0776 -4.0738 -4.0738 -4.0710 -4.0710 -4.0665 -4.0665 -4.0613 -4.0613 -4.0495 -4.0495 -4.0432 -4.0432 -4.0354 -4.0354 -4.0309 -4.0309 -4.0262 -4.0262 -4.0247 -4.0247 -4.0090 -4.0090 -4.0026 -4.0026 -3.9959 -3.9959 -3.9843 -3.9843 -3.9829 -3.9829 -3.9816 -3.9816 -3.4031 -3.4031 -3.3788 -3.3788 -3.3645 -3.3645 -3.3546 -3.3546 -2.9607 -2.9607 -2.9512 -2.9512 -2.9026 -2.9026 -2.8894 -2.8894 -2.8824 -2.8824 -2.8701 -2.8701 1.3743 1.3743 1.9880 1.9880 2.1999 2.1999 2.7359 2.7359 2.8378 2.8378 2.9654 2.9654 4.0893 4.0893 5.3977 5.3977 6.9928 6.9928 7.0854 7.0854 7.4788 7.4788 7.6464 7.6464 8.1805 8.1805 8.2900 8.2900 8.5440 8.5440 8.6990 8.6990 8.8993 8.8993 9.0938 9.0938 9.1694 9.1694 9.2232 9.2232 9.4657 9.4657 9.5619 9.5619 9.7250 9.7250 9.8636 9.8636 9.9262 9.9262 10.0163 10.0163 10.3152 10.3152 10.3345 10.3345 10.4515 10.4515 10.6994 10.6994 10.7525 10.7525 10.8438 10.8438 10.8612 10.8612 11.1956 11.1956 11.2268 11.2268 11.4387 11.4387 11.5123 11.5123 11.7709 11.7709 12.0360 12.0360 12.3283 12.3283 12.4832 12.4832 12.7337 12.7337 12.9100 12.9100 12.9695 12.9695 12.9978 12.9978 13.2127 13.2127 13.2539 13.2539 13.4697 13.4697 13.5171 13.5172 13.7081 13.7082 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 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 0.3849-0.7382 ( 15800 PWs) bands (ev): -6.5804 -6.5804 -6.5803 -6.5803 -6.5775 -6.5775 -6.5775 -6.5775 -6.5743 -6.5743 -6.5742 -6.5742 -6.5575 -6.5575 -6.5574 -6.5574 -6.5548 -6.5548 -6.5536 -6.5536 -6.5529 -6.5529 -6.5519 -6.5519 -4.0729 -4.0729 -4.0715 -4.0715 -4.0701 -4.0701 -4.0694 -4.0694 -4.0656 -4.0656 -4.0651 -4.0651 -4.0509 -4.0509 -4.0504 -4.0504 -4.0418 -4.0418 -4.0413 -4.0413 -4.0331 -4.0331 -4.0325 -4.0325 -3.9928 -3.9928 -3.9927 -3.9927 -3.9895 -3.9895 -3.9892 -3.9892 -3.9851 -3.9851 -3.9849 -3.9849 -3.3825 -3.3825 -3.3825 -3.3825 -3.3588 -3.3588 -3.3588 -3.3588 -2.9293 -2.9293 -2.9292 -2.9292 -2.9214 -2.9214 -2.9214 -2.9214 -2.8864 -2.8864 -2.8864 -2.8864 2.0679 2.0679 2.0680 2.0680 2.4835 2.4835 2.4848 2.4848 2.5957 2.5957 2.5970 2.5970 4.4674 4.4674 4.4678 4.4678 6.9512 6.9512 6.9758 6.9758 7.6226 7.6226 7.6753 7.6753 8.1186 8.1186 8.1252 8.1252 8.5773 8.5773 8.5831 8.5831 8.9582 8.9582 9.1064 9.1064 9.2612 9.2612 9.2686 9.2686 9.4239 9.4239 9.5333 9.5333 9.7883 9.7883 9.8261 9.8261 10.0387 10.0387 10.0540 10.0540 10.5466 10.5466 10.5659 10.5659 10.7219 10.7219 10.7225 10.7225 11.1328 11.1328 11.1541 11.1541 11.2598 11.2598 11.2664 11.2664 11.4651 11.4651 11.4720 11.4720 11.8801 11.8801 11.8896 11.8896 12.3572 12.3572 12.3961 12.3961 12.6018 12.6018 12.6314 12.6314 12.8151 12.8151 12.8736 12.8736 13.0262 13.0262 13.0457 13.0457 13.1349 13.1349 13.1622 13.1622 13.3164 13.3166 13.3208 13.3208 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0009 0.0009 0.0005 0.0005 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 = 0.3333 0.5774-0.0000 ( 15798 PWs) bands (ev): -6.5829 -6.5829 -6.5797 -6.5797 -6.5782 -6.5782 -6.5752 -6.5752 -6.5712 -6.5712 -6.5686 -6.5686 -6.5641 -6.5641 -6.5612 -6.5612 -6.5610 -6.5610 -6.5545 -6.5545 -6.5481 -6.5481 -6.5465 -6.5465 -4.0812 -4.0812 -4.0770 -4.0770 -4.0732 -4.0732 -4.0709 -4.0709 -4.0684 -4.0684 -4.0651 -4.0651 -4.0446 -4.0446 -4.0382 -4.0382 -4.0329 -4.0329 -4.0279 -4.0279 -4.0257 -4.0257 -4.0192 -4.0192 -4.0125 -4.0125 -4.0077 -4.0077 -4.0037 -4.0037 -3.9876 -3.9876 -3.9836 -3.9836 -3.9764 -3.9764 -3.4171 -3.4171 -3.3807 -3.3807 -3.3672 -3.3672 -3.3533 -3.3533 -2.9690 -2.9690 -2.9628 -2.9628 -2.9023 -2.9023 -2.8803 -2.8803 -2.8755 -2.8755 -2.8493 -2.8493 1.5341 1.5341 1.5385 1.5385 1.7228 1.7228 2.5808 2.5808 3.1966 3.1966 3.2036 3.2036 4.1109 4.1109 6.2760 6.2760 7.2386 7.2386 7.3099 7.3099 7.3221 7.3221 7.7369 7.7369 7.9191 7.9191 8.2034 8.2034 8.3057 8.3057 8.6229 8.6229 8.8618 8.8618 9.1016 9.1016 9.3093 9.3093 9.3323 9.3323 9.4277 9.4277 9.6015 9.6015 9.6537 9.6537 9.8480 9.8480 9.8907 9.8907 9.9988 9.9988 10.0396 10.0396 10.2750 10.2750 10.4103 10.4103 10.4539 10.4539 10.4775 10.4775 10.6298 10.6298 10.6479 10.6479 10.6649 10.6649 10.7768 10.7768 11.6724 11.6724 11.6917 11.6917 11.9552 11.9552 11.9773 11.9773 12.3035 12.3035 12.3302 12.3302 12.4558 12.4558 13.0596 13.0596 13.1848 13.1848 13.2062 13.2062 13.4032 13.4034 13.4205 13.4206 13.4729 13.4729 13.5032 13.5032 13.5313 13.5314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.3691 ( 15813 PWs) bands (ev): -6.5825 -6.5825 -6.5825 -6.5825 -6.5777 -6.5777 -6.5743 -6.5743 -6.5722 -6.5722 -6.5701 -6.5701 -6.5620 -6.5620 -6.5597 -6.5597 -6.5596 -6.5596 -6.5545 -6.5545 -6.5490 -6.5490 -6.5477 -6.5477 -4.0804 -4.0804 -4.0773 -4.0773 -4.0738 -4.0738 -4.0706 -4.0706 -4.0681 -4.0681 -4.0587 -4.0587 -4.0517 -4.0517 -4.0413 -4.0413 -4.0368 -4.0368 -4.0300 -4.0300 -4.0284 -4.0284 -4.0239 -4.0239 -4.0066 -4.0066 -4.0047 -4.0047 -3.9944 -3.9944 -3.9854 -3.9854 -3.9839 -3.9839 -3.9814 -3.9814 -3.4030 -3.4030 -3.3784 -3.3784 -3.3644 -3.3644 -3.3547 -3.3547 -2.9608 -2.9608 -2.9510 -2.9510 -2.9026 -2.9026 -2.8894 -2.8894 -2.8825 -2.8825 -2.8701 -2.8701 1.7689 1.7689 1.7726 1.7726 1.9283 1.9283 2.6106 2.6106 2.9804 2.9804 2.9848 2.9848 4.0789 4.0789 5.3159 5.3159 7.0788 7.0788 7.1282 7.1282 7.6050 7.6050 7.7110 7.7110 8.0148 8.0148 8.3572 8.3572 8.6777 8.6777 8.7913 8.7913 9.0081 9.0081 9.0937 9.0937 9.1466 9.1466 9.1975 9.1975 9.4030 9.4030 9.5370 9.5370 9.6217 9.6217 9.9326 9.9326 9.9417 9.9417 10.0711 10.0711 10.3159 10.3159 10.3226 10.3226 10.4537 10.4537 10.5155 10.5155 10.6951 10.6951 10.7557 10.7557 11.1400 11.1400 11.1486 11.1486 11.1978 11.1978 11.4739 11.4739 11.4975 11.4975 12.0863 12.0863 12.1751 12.1751 12.3789 12.3789 12.4135 12.4135 12.5035 12.5035 12.5294 12.5294 12.9265 12.9265 12.9501 12.9501 12.9514 12.9514 13.4145 13.4145 13.4549 13.4549 13.5146 13.5147 13.5970 13.5985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7382 ( 15744 PWs) bands (ev): -6.5804 -6.5804 -6.5804 -6.5804 -6.5782 -6.5782 -6.5782 -6.5782 -6.5738 -6.5738 -6.5738 -6.5738 -6.5574 -6.5574 -6.5574 -6.5574 -6.5535 -6.5535 -6.5535 -6.5535 -6.5527 -6.5527 -6.5527 -6.5527 -4.0709 -4.0709 -4.0709 -4.0709 -4.0691 -4.0691 -4.0691 -4.0691 -4.0687 -4.0687 -4.0687 -4.0687 -4.0518 -4.0518 -4.0518 -4.0518 -4.0401 -4.0401 -4.0401 -4.0401 -4.0323 -4.0323 -4.0323 -4.0323 -3.9922 -3.9922 -3.9922 -3.9922 -3.9890 -3.9890 -3.9890 -3.9890 -3.9851 -3.9851 -3.9851 -3.9851 -3.3822 -3.3822 -3.3822 -3.3822 -3.3588 -3.3588 -3.3588 -3.3588 -2.9292 -2.9292 -2.9292 -2.9292 -2.9213 -2.9213 -2.9213 -2.9213 -2.8863 -2.8863 -2.8863 -2.8863 2.3711 2.3711 2.3711 2.3711 2.3731 2.3731 2.3731 2.3731 2.3861 2.3861 2.3861 2.3861 4.3782 4.3782 4.3782 4.3782 7.2629 7.2629 7.2629 7.2629 7.3742 7.3742 7.3742 7.3742 8.2461 8.2461 8.2461 8.2461 8.8988 8.8988 8.8988 8.8988 9.0580 9.0580 9.0580 9.0580 9.2158 9.2158 9.2158 9.2158 9.4124 9.4124 9.4124 9.4124 9.6264 9.6264 9.6264 9.6264 9.9195 9.9195 9.9195 9.9195 10.7298 10.7298 10.7298 10.7298 10.7342 10.7342 10.7342 10.7342 11.0973 11.0973 11.0973 11.0973 11.4356 11.4356 11.4356 11.4356 11.4981 11.4981 11.4981 11.4981 11.6530 11.6530 11.6530 11.6530 12.6076 12.6076 12.6076 12.6076 12.7072 12.7072 12.7072 12.7072 12.7109 12.7109 12.7109 12.7109 12.7749 12.7749 12.7749 12.7749 13.0894 13.0894 13.0894 13.0894 13.1041 13.1041 13.1041 13.1042 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0077 0.0077 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3695 ev ! total energy = -1250.70135424 Ry Harris-Foulkes estimate = -1250.70135425 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -457.48575948 Ry hartree contribution = 352.50944252 Ry xc contribution = -346.80038702 Ry ewald contribution = -798.92436548 Ry smearing contrib. (-TS) = -0.00028478 Ry convergence has been achieved in 11 iterations Writing output data file Zr5GaPb3.save init_run : 5.42s CPU 5.56s WALL ( 1 calls) electrons : 157.45s CPU 158.63s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 5.07s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 140.64s CPU 141.67s WALL ( 12 calls) sum_band : 15.18s CPU 15.28s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.52s CPU 1.55s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 225 calls) cegterg : 137.94s CPU 138.95s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.16s WALL ( 108 calls) addusdens : 0.77s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 76.16s CPU 77.09s WALL ( 621 calls) s_psi : 7.14s CPU 7.07s WALL ( 621 calls) g_psi : 0.12s CPU 0.11s WALL ( 504 calls) cdiaghg : 44.02s CPU 44.17s WALL ( 603 calls) cegterg:over : 6.11s CPU 6.17s WALL ( 504 calls) cegterg:upda : 4.40s CPU 4.39s WALL ( 504 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 108 calls) cdiaghg:chol : 2.17s CPU 2.12s WALL ( 603 calls) cdiaghg:inve : 1.75s CPU 1.76s WALL ( 603 calls) cdiaghg:para : 3.56s CPU 3.55s WALL ( 1206 calls) Called by h_psi: h_psi:vloc : 62.71s CPU 63.49s WALL ( 621 calls) h_psi:vnl : 13.28s CPU 13.42s WALL ( 621 calls) add_vuspsi : 6.68s CPU 6.75s WALL ( 621 calls) General routines calbec : 8.78s CPU 8.86s WALL ( 729 calls) fft : 0.22s CPU 0.22s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 70.97s CPU 71.78s WALL ( 272980 calls) interpolate : 0.11s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 42.64s CPU 43.10s WALL ( 273442 calls) PWSCF : 2m50.28s CPU 2m52.99s WALL This run was terminated on: 22:16:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=