Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:40 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 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 19 13 4 2241 1327 216 Max 20 14 5 2260 1364 235 Sum 703 499 151 80985 48511 8065 bravais-lattice index = 14 lattice parameter (alat) = 6.2361 a.u. unit-cell volume = 1113.7637 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 265.0000 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)= 6.236096 celldm(2)= 1.000000 celldm(3)= 5.303030 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 5.303030 ) 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 0.188571 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 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 S 6.00 32.06500 S( 1.00) Ta 13.00 180.94790 Ta( 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 ) ( -2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( -2.6515152 ) 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 ) ( -2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( -2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( 2.6515152 ) 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 ) ( -2.6515152 ) 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 ) ( -2.6515152 ) 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 0.0628571), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0628571), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0628571), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0628571), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0628571), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0628571), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0628571), 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: 80985 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 48511 G-vectors FFT dimensions: ( 27, 27, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 348, 94) NL pseudopotentials 0.72 Mb ( 174, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2254) G-vector shells 0.01 Mb ( 1070) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 348, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 77.99616, renormalised to 78.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.9 secs total energy = -634.92884592 Ry Harris-Foulkes estimate = -635.66404742 Ry estimated scf accuracy < 0.90277219 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 4.8 total cpu time spent up to now is 15.9 secs total energy = -633.41173320 Ry Harris-Foulkes estimate = -637.25146799 Ry estimated scf accuracy < 17.80801612 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 6.5 total cpu time spent up to now is 22.5 secs total energy = -635.40129237 Ry Harris-Foulkes estimate = -635.57774097 Ry estimated scf accuracy < 0.82746579 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.1 total cpu time spent up to now is 26.0 secs total energy = -635.46956188 Ry Harris-Foulkes estimate = -635.47906908 Ry estimated scf accuracy < 0.03684563 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 5.4 total cpu time spent up to now is 31.0 secs total energy = -635.47648137 Ry Harris-Foulkes estimate = -635.47706104 Ry estimated scf accuracy < 0.00181923 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 5.5 total cpu time spent up to now is 36.1 secs total energy = -635.47658710 Ry Harris-Foulkes estimate = -635.47677711 Ry estimated scf accuracy < 0.00108664 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 1.6 total cpu time spent up to now is 39.4 secs total energy = -635.47662329 Ry Harris-Foulkes estimate = -635.47665233 Ry estimated scf accuracy < 0.00013593 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.4 total cpu time spent up to now is 43.3 secs total energy = -635.47663855 Ry Harris-Foulkes estimate = -635.47664070 Ry estimated scf accuracy < 0.00000911 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 2.2 total cpu time spent up to now is 46.9 secs total energy = -635.47663797 Ry Harris-Foulkes estimate = -635.47663931 Ry estimated scf accuracy < 0.00000379 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-09, avg # of iterations = 2.4 total cpu time spent up to now is 50.6 secs total energy = -635.47663848 Ry Harris-Foulkes estimate = -635.47663857 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 2.6 total cpu time spent up to now is 54.3 secs total energy = -635.47663852 Ry Harris-Foulkes estimate = -635.47663853 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.7 total cpu time spent up to now is 59.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6049 PWs) bands (ev): -56.3594 -56.3594 -56.3593 -56.3593 -29.2144 -29.2144 -29.2143 -29.2143 -20.5881 -20.5881 -20.5880 -20.5880 -20.4136 -20.4136 -20.4136 -20.4136 -6.5981 -6.5981 -6.5981 -6.5981 -6.5932 -6.5932 -6.5917 -6.5917 -4.1667 -4.1667 -4.1344 -4.1344 -4.1047 -4.1047 -4.1047 -4.1047 -3.9071 -3.9071 -3.9070 -3.9070 -3.3451 -3.3451 -3.3233 -3.3233 -2.0555 -2.0555 -1.9328 -1.9328 0.8767 0.8767 1.2980 1.2980 4.4400 4.4400 5.6694 5.6694 7.2624 7.2624 8.5933 8.5933 8.5991 8.5991 8.7154 8.7154 8.7162 8.7162 9.6022 9.6022 9.6115 9.6115 9.6213 9.6213 9.7428 9.7428 9.7556 9.7556 10.3040 10.3040 12.2813 12.2813 13.8376 13.8376 14.0102 14.0102 14.1496 14.1496 14.1996 14.1996 14.2726 14.2726 14.2977 14.2977 14.4369 14.4371 14.4693 14.4693 14.5228 14.5228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0629 ( 6042 PWs) bands (ev): -56.3593 -56.3593 -56.3593 -56.3593 -29.2144 -29.2144 -29.2143 -29.2143 -20.5880 -20.5880 -20.5880 -20.5880 -20.4136 -20.4136 -20.4136 -20.4136 -6.5981 -6.5981 -6.5981 -6.5981 -6.5928 -6.5928 -6.5920 -6.5920 -4.1589 -4.1589 -4.1428 -4.1428 -4.1047 -4.1047 -4.1047 -4.1047 -3.9071 -3.9071 -3.9071 -3.9071 -3.3393 -3.3393 -3.3284 -3.3284 -2.0264 -2.0264 -1.9651 -1.9651 0.9743 0.9743 1.1834 1.1834 4.6841 4.6841 5.2575 5.2575 7.8015 7.8015 8.5947 8.5947 8.5976 8.5976 8.6893 8.6893 8.7183 8.7183 8.8225 8.8225 9.6107 9.6107 9.6178 9.6178 9.7460 9.7460 9.7524 9.7524 11.0723 11.0723 11.9130 11.9130 13.9076 13.9076 13.9877 13.9877 14.1613 14.1613 14.1862 14.1862 14.2704 14.2704 14.2816 14.2816 14.4493 14.4493 14.4641 14.4641 14.5330 14.5330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6046 PWs) bands (ev): -56.3553 -56.3553 -56.3553 -56.3553 -29.2304 -29.2304 -29.2304 -29.2304 -20.6010 -20.6010 -20.6010 -20.6010 -20.4775 -20.4775 -20.4775 -20.4775 -6.5909 -6.5909 -6.5904 -6.5904 -6.5685 -6.5685 -6.5681 -6.5681 -4.1379 -4.1379 -4.1221 -4.1221 -4.0629 -4.0629 -4.0596 -4.0596 -3.9268 -3.9268 -3.9264 -3.9264 -2.9642 -2.9642 -2.9489 -2.9489 -1.8724 -1.8724 -1.7942 -1.7942 1.3852 1.3852 1.7266 1.7266 4.8800 4.8800 6.1106 6.1106 7.1859 7.1859 7.5856 7.5856 7.5995 7.5995 8.4370 8.4370 8.9108 8.9108 8.9329 8.9329 9.0288 9.0288 9.1400 9.1400 9.1659 9.1659 9.8662 9.8662 10.6487 10.6487 11.6475 11.6475 12.6466 12.6466 13.4358 13.4358 14.0546 14.0546 14.2257 14.2257 14.2591 14.2591 14.4100 14.4100 14.9695 14.9695 15.0596 15.0596 15.1069 15.1070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0629 ( 6044 PWs) bands (ev): -56.3553 -56.3553 -56.3553 -56.3553 -29.2304 -29.2304 -29.2304 -29.2304 -20.6010 -20.6010 -20.6010 -20.6010 -20.4775 -20.4775 -20.4775 -20.4775 -6.5908 -6.5908 -6.5905 -6.5905 -6.5684 -6.5684 -6.5682 -6.5682 -4.1339 -4.1339 -4.1260 -4.1260 -4.0623 -4.0623 -4.0606 -4.0606 -3.9267 -3.9267 -3.9265 -3.9265 -2.9602 -2.9602 -2.9526 -2.9526 -1.8535 -1.8535 -1.8145 -1.8145 1.4640 1.4640 1.6338 1.6338 5.1085 5.1085 5.6660 5.6660 7.5669 7.5669 7.5872 7.5872 7.7091 7.7091 8.2724 8.2724 8.9188 8.9188 8.9300 8.9300 9.0739 9.0739 9.1389 9.1389 9.1720 9.1720 9.4132 9.4132 11.1216 11.1216 11.5363 11.5363 12.7690 12.7690 13.1446 13.1446 14.1282 14.1282 14.1935 14.1935 14.3193 14.3193 14.3876 14.3876 15.0092 15.0092 15.0668 15.0668 15.1041 15.1041 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6050 PWs) bands (ev): -56.3472 -56.3472 -56.3472 -56.3472 -29.2628 -29.2628 -29.2628 -29.2628 -20.6879 -20.6879 -20.6879 -20.6879 -20.5387 -20.5387 -20.5387 -20.5387 -6.5885 -6.5885 -6.5884 -6.5884 -6.5253 -6.5253 -6.5252 -6.5252 -4.1125 -4.1125 -4.1106 -4.1106 -4.0421 -4.0421 -4.0393 -4.0393 -3.8649 -3.8649 -3.8642 -3.8642 -2.1004 -2.1004 -2.0728 -2.0728 -1.4881 -1.4881 -1.4823 -1.4823 2.8385 2.8385 3.0530 3.0530 5.4908 5.4908 5.8651 5.8651 6.2395 6.2395 6.6687 6.6687 7.0355 7.0355 7.1412 7.1412 8.1203 8.1203 8.3481 8.3481 8.3624 8.3624 9.3404 9.3404 9.3938 9.3938 9.4877 9.4877 10.3156 10.3156 10.7292 10.7292 11.3520 11.3520 11.4439 11.4439 13.1426 13.1426 14.1209 14.1209 14.3745 14.3745 14.5254 14.5254 14.7195 14.7195 15.1548 15.1548 15.5866 15.5867 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 0.9977 0.9977 0.3314 0.3314 0.0000 0.0000 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 0.0629 ( 6061 PWs) bands (ev): -56.3472 -56.3472 -56.3472 -56.3472 -29.2628 -29.2628 -29.2628 -29.2628 -20.6880 -20.6880 -20.6879 -20.6879 -20.5387 -20.5387 -20.5387 -20.5387 -6.5885 -6.5885 -6.5884 -6.5884 -6.5252 -6.5252 -6.5252 -6.5252 -4.1120 -4.1120 -4.1111 -4.1111 -4.0414 -4.0414 -4.0400 -4.0400 -3.8647 -3.8647 -3.8643 -3.8643 -2.0936 -2.0936 -2.0798 -2.0798 -1.4866 -1.4866 -1.4837 -1.4837 2.8874 2.8874 2.9941 2.9941 5.6089 5.6089 5.7995 5.7995 6.2936 6.2936 6.4960 6.4960 7.0448 7.0448 7.0895 7.0895 8.3474 8.3474 8.3571 8.3571 8.4783 8.4783 9.0676 9.0676 9.4027 9.4027 9.4265 9.4265 10.4551 10.4551 10.6451 10.6451 11.3829 11.3829 11.4284 11.4284 13.3498 13.3498 13.8041 13.8041 14.4350 14.4350 14.4929 14.4929 14.8706 14.8706 15.0666 15.0666 15.6738 15.6738 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 0.9776 0.9776 0.6079 0.6079 0.0000 0.0000 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 ( 6062 PWs) bands (ev): -56.3432 -56.3432 -56.3432 -56.3432 -29.2791 -29.2791 -29.2791 -29.2791 -20.7528 -20.7528 -20.7528 -20.7528 -20.5452 -20.5452 -20.5451 -20.5451 -6.5899 -6.5899 -6.5898 -6.5898 -6.5097 -6.5097 -6.5096 -6.5096 -4.1219 -4.1219 -4.1218 -4.1218 -4.0370 -4.0370 -4.0360 -4.0360 -3.8005 -3.8005 -3.8003 -3.8003 -1.5819 -1.5819 -1.5366 -1.5366 -1.3168 -1.3168 -1.2736 -1.2736 4.1464 4.1464 4.4252 4.4252 4.9579 4.9579 5.1861 5.1861 6.0209 6.0209 6.3482 6.3482 6.3905 6.3905 7.6399 7.6399 7.8003 7.8003 8.0390 8.0390 8.0556 8.0556 8.4508 8.4508 8.7912 8.7912 9.5523 9.5523 9.5659 9.5659 9.7443 9.7443 10.5501 10.5501 10.9333 10.9333 14.6506 14.6506 14.8095 14.8095 14.8710 14.8710 14.9748 14.9749 15.1017 15.1017 15.2505 15.2505 15.4458 15.4458 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 0.0000 0.0000 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 0.0629 ( 6080 PWs) bands (ev): -56.3432 -56.3432 -56.3432 -56.3432 -29.2791 -29.2791 -29.2791 -29.2791 -20.7528 -20.7528 -20.7528 -20.7528 -20.5452 -20.5452 -20.5452 -20.5452 -6.5899 -6.5899 -6.5899 -6.5899 -6.5097 -6.5097 -6.5097 -6.5097 -4.1219 -4.1219 -4.1218 -4.1218 -4.0367 -4.0367 -4.0363 -4.0363 -3.8005 -3.8005 -3.8003 -3.8003 -1.5719 -1.5719 -1.5495 -1.5495 -1.3045 -1.3045 -1.2831 -1.2831 4.2004 4.2004 4.3340 4.3340 5.0347 5.0347 5.1426 5.1426 6.0736 6.0736 6.1966 6.1966 6.6561 6.6561 7.1195 7.1195 8.0363 8.0363 8.0472 8.0472 8.2578 8.2578 8.4342 8.4342 8.9267 8.9267 9.3739 9.3739 9.5745 9.5745 9.6050 9.6050 10.7046 10.7046 10.8757 10.8757 14.6451 14.6451 14.7127 14.7128 14.9225 14.9225 14.9630 14.9630 15.1605 15.1605 15.2645 15.2645 15.5924 15.5924 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 0.0000 0.0000 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 ( 6057 PWs) bands (ev): -56.3493 -56.3493 -56.3492 -56.3492 -29.2566 -29.2566 -29.2526 -29.2526 -20.6492 -20.6492 -20.6449 -20.6449 -20.5489 -20.5489 -20.5387 -20.5387 -6.5803 -6.5803 -6.5800 -6.5800 -6.5389 -6.5389 -6.5388 -6.5388 -4.1170 -4.1170 -4.1126 -4.1126 -4.0181 -4.0181 -4.0152 -4.0152 -3.9187 -3.9187 -3.9181 -3.9181 -2.3522 -2.3522 -2.2973 -2.2973 -1.5827 -1.5827 -1.5662 -1.5662 2.3777 2.3777 2.6160 2.6160 5.5426 5.5426 6.4157 6.4157 6.5447 6.5447 6.9088 6.9088 7.0801 7.0801 7.4634 7.4634 7.6424 7.6424 8.2068 8.2068 8.7632 8.7632 8.9831 8.9831 9.0487 9.0487 9.7579 9.7579 10.8251 10.8251 10.9754 10.9754 12.1900 12.1900 12.8469 12.8469 13.1910 13.1910 13.8444 13.8444 13.9939 13.9939 14.3685 14.3685 14.7709 14.7709 14.8523 14.8523 15.1096 15.1096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0629 ( 6061 PWs) bands (ev): -56.3493 -56.3493 -56.3492 -56.3492 -29.2566 -29.2566 -29.2526 -29.2526 -20.6492 -20.6492 -20.6449 -20.6449 -20.5489 -20.5489 -20.5388 -20.5388 -6.5802 -6.5802 -6.5801 -6.5801 -6.5389 -6.5389 -6.5389 -6.5389 -4.1159 -4.1159 -4.1137 -4.1137 -4.0174 -4.0174 -4.0160 -4.0160 -3.9186 -3.9186 -3.9182 -3.9182 -2.3506 -2.3506 -2.2988 -2.2988 -1.5792 -1.5792 -1.5700 -1.5700 2.4324 2.4324 2.5511 2.5511 5.7364 5.7364 6.2041 6.2041 6.5432 6.5432 6.5780 6.5780 7.4097 7.4097 7.4706 7.4706 7.8147 7.8147 8.1193 8.1193 8.7770 8.7770 9.0028 9.0028 9.1261 9.1261 9.4828 9.4828 10.8510 10.8510 10.9998 10.9998 12.4225 12.4225 12.7618 12.7618 13.2408 13.2408 13.4952 13.4952 14.1460 14.1460 14.4367 14.4367 14.6864 14.6864 14.8437 14.8437 15.2988 15.2988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6067 PWs) bands (ev): -56.3432 -56.3432 -56.3432 -56.3432 -29.2829 -29.2829 -29.2749 -29.2749 -20.7384 -20.7384 -20.7111 -20.7111 -20.5759 -20.5759 -20.5750 -20.5750 -6.5735 -6.5735 -6.5734 -6.5734 -6.5121 -6.5121 -6.5121 -6.5121 -4.0894 -4.0894 -4.0890 -4.0890 -4.0282 -4.0282 -4.0275 -4.0275 -3.8630 -3.8630 -3.8628 -3.8628 -1.6405 -1.6405 -1.5130 -1.5130 -1.3054 -1.3054 -1.2682 -1.2682 3.9779 3.9779 4.1919 4.1919 5.4887 5.4887 5.6218 5.6218 6.1974 6.1974 6.3141 6.3141 6.3745 6.3745 7.4700 7.4700 7.5660 7.5660 7.9491 7.9491 8.2103 8.2103 8.4159 8.4159 8.4877 8.4877 9.2200 9.2200 9.6645 9.6645 10.2457 10.2457 11.1070 11.1070 11.3133 11.3133 13.2006 13.2006 13.5657 13.5657 13.8645 13.8645 14.5376 14.5376 14.8372 14.8372 15.2143 15.2143 15.3508 15.3508 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 0.9999 0.9999 0.0000 0.0000 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 0.0629 ( 6064 PWs) bands (ev): -56.3432 -56.3432 -56.3432 -56.3432 -29.2829 -29.2829 -29.2749 -29.2749 -20.7384 -20.7384 -20.7111 -20.7111 -20.5759 -20.5759 -20.5750 -20.5750 -6.5735 -6.5735 -6.5734 -6.5734 -6.5121 -6.5121 -6.5121 -6.5121 -4.0894 -4.0894 -4.0891 -4.0891 -4.0281 -4.0281 -4.0276 -4.0276 -3.8630 -3.8630 -3.8628 -3.8628 -1.6389 -1.6389 -1.5166 -1.5166 -1.2957 -1.2957 -1.2760 -1.2760 4.0238 4.0238 4.1309 4.1309 5.5267 5.5267 5.6042 5.6042 6.2147 6.2147 6.2610 6.2610 6.5607 6.5607 6.9876 6.9876 7.8519 7.8519 7.9383 7.9383 8.2687 8.2687 8.4342 8.4342 8.6348 8.6348 9.0214 9.0214 9.8035 9.8035 10.0815 10.0815 11.1289 11.1289 11.3189 11.3189 13.3084 13.3084 13.4955 13.4955 13.9836 13.9836 14.2962 14.2962 14.9935 14.9935 15.1691 15.1691 15.3283 15.3283 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 0.9998 0.9998 0.0000 0.0000 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 ( 6051 PWs) bands (ev): -56.3411 -56.3411 -56.3411 -56.3411 -29.2928 -29.2928 -29.2808 -29.2808 -20.7507 -20.7507 -20.6875 -20.6875 -20.6293 -20.6293 -20.6080 -20.6080 -6.5604 -6.5604 -6.5603 -6.5603 -6.5032 -6.5032 -6.5032 -6.5032 -4.0272 -4.0272 -4.0271 -4.0271 -4.0160 -4.0160 -4.0160 -4.0160 -3.9307 -3.9307 -3.9307 -3.9307 -1.4023 -1.4023 -1.2066 -1.2066 -1.1990 -1.1990 -1.1523 -1.1523 4.6951 4.6951 4.9467 4.9467 5.8556 5.8556 5.8675 5.8675 6.0666 6.0666 6.1135 6.1135 6.5277 6.5277 6.7140 6.7140 7.0046 7.0046 7.7962 7.7962 7.8197 7.8197 7.9120 7.9120 8.1918 8.1918 9.6773 9.6773 9.9475 9.9475 9.9885 9.9885 10.8920 10.8920 11.0254 11.0254 11.8051 11.8051 12.1729 12.1729 13.7165 13.7165 13.7217 13.7217 14.4324 14.4324 15.0436 15.0436 15.0470 15.0470 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 0.0000 0.0000 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 0.0629 ( 6087 PWs) bands (ev): -56.3412 -56.3412 -56.3412 -56.3412 -29.2928 -29.2928 -29.2808 -29.2808 -20.7507 -20.7507 -20.6876 -20.6876 -20.6293 -20.6293 -20.6081 -20.6081 -6.5604 -6.5604 -6.5603 -6.5603 -6.5032 -6.5032 -6.5032 -6.5032 -4.0275 -4.0275 -4.0268 -4.0268 -4.0160 -4.0160 -4.0159 -4.0159 -3.9307 -3.9307 -3.9307 -3.9307 -1.4020 -1.4020 -1.2191 -1.2191 -1.1793 -1.1793 -1.1598 -1.1598 4.7457 4.7457 4.8726 4.8726 5.8544 5.8544 5.8653 5.8653 6.0710 6.0710 6.1161 6.1161 6.7117 6.7117 6.7365 6.7365 6.9995 6.9995 7.2733 7.2733 7.8301 7.8301 7.9135 7.9135 8.7603 8.7603 9.3880 9.3880 9.9071 9.9071 10.0537 10.0537 10.8985 10.8985 11.0118 11.0118 11.8095 11.8095 12.1865 12.1865 13.7126 13.7126 13.7163 13.7163 14.6973 14.6973 15.0108 15.0108 15.0197 15.0198 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 0.0000 0.0000 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 11.4343 ev ! total energy = -635.47663853 Ry Harris-Foulkes estimate = -635.47663853 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -158.03083437 Ry hartree contribution = 121.25940875 Ry xc contribution = -167.09021283 Ry ewald contribution = -431.61475280 Ry smearing contrib. (-TS) = -0.00024728 Ry convergence has been achieved in 12 iterations Writing output data file TaPbS2.save init_run : 1.55s CPU 1.64s WALL ( 1 calls) electrons : 52.65s CPU 53.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.22s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 43.50s CPU 44.06s WALL ( 12 calls) sum_band : 7.33s CPU 7.40s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.80s CPU 1.84s WALL ( 13 calls) mix_rho : 0.05s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 350 calls) cegterg : 41.13s CPU 41.68s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.54s WALL ( 168 calls) addusdens : 1.11s CPU 1.11s WALL ( 12 calls) Called by *egterg: h_psi : 22.94s CPU 23.26s WALL ( 787 calls) s_psi : 3.62s CPU 3.60s WALL ( 787 calls) g_psi : 0.03s CPU 0.05s WALL ( 605 calls) cdiaghg : 10.94s CPU 11.03s WALL ( 773 calls) cegterg:over : 1.74s CPU 1.68s WALL ( 605 calls) cegterg:upda : 1.26s CPU 1.35s WALL ( 605 calls) cegterg:last : 0.45s CPU 0.49s WALL ( 168 calls) cdiaghg:chol : 0.64s CPU 0.66s WALL ( 773 calls) cdiaghg:inve : 0.38s CPU 0.48s WALL ( 773 calls) cdiaghg:para : 0.70s CPU 0.84s WALL ( 1546 calls) Called by h_psi: h_psi:vloc : 17.38s CPU 17.79s WALL ( 787 calls) h_psi:vnl : 5.48s CPU 5.38s WALL ( 787 calls) add_vuspsi : 2.81s CPU 2.90s WALL ( 787 calls) General routines calbec : 3.68s CPU 3.44s WALL ( 955 calls) fft : 0.12s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 19.46s CPU 19.92s WALL ( 195192 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 6.74s CPU 6.76s WALL ( 195679 calls) PWSCF : 0m58.32s CPU 1m 1.22s WALL This run was terminated on: 21: 5:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=