Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:27 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 20 14 4 2364 1430 232 Max 21 15 5 2391 1463 255 Sum 745 517 163 85555 51915 8655 bravais-lattice index = 14 lattice parameter (alat) = 6.3174 a.u. unit-cell volume = 1158.0002 (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 = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.317354 celldm(2)= 1.000000 celldm(3)= 5.303620 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 5.303620 ) 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 0.188550 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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) Nb 13.00 92.90640 Nb( 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 ) ( -2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( -2.6518098 ) 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 ) ( -2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( -2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( 2.6518098 ) 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 ) ( -2.6518098 ) 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 ) ( -2.6518098 ) 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 0.0628502), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.0628502), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.0628502), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.0628502), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.0628502), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.0628502), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.0628502), 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: 85555 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 51915 G-vectors FFT dimensions: ( 27, 27, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 384, 94) NL pseudopotentials 0.80 Mb ( 192, 272) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2385) G-vector shells 0.01 Mb ( 1203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 384, 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) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.99516, renormalised to 78.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 9.1 secs total energy = -589.24490300 Ry Harris-Foulkes estimate = -590.64531761 Ry estimated scf accuracy < 1.65159735 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 5.4 total cpu time spent up to now is 15.8 secs total energy = -585.94814881 Ry Harris-Foulkes estimate = -594.71864268 Ry estimated scf accuracy < 42.62769992 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 6.9 total cpu time spent up to now is 23.2 secs total energy = -590.33593729 Ry Harris-Foulkes estimate = -590.40620899 Ry estimated scf accuracy < 0.42537805 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 1.9 total cpu time spent up to now is 26.7 secs total energy = -590.36053616 Ry Harris-Foulkes estimate = -590.36899777 Ry estimated scf accuracy < 0.02470011 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 6.0 total cpu time spent up to now is 31.8 secs total energy = -590.36421142 Ry Harris-Foulkes estimate = -590.36487326 Ry estimated scf accuracy < 0.00170089 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-06, avg # of iterations = 4.6 total cpu time spent up to now is 37.2 secs total energy = -590.36463517 Ry Harris-Foulkes estimate = -590.36475911 Ry estimated scf accuracy < 0.00052276 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -590.36464874 Ry Harris-Foulkes estimate = -590.36467842 Ry estimated scf accuracy < 0.00006907 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -590.36466393 Ry Harris-Foulkes estimate = -590.36466513 Ry estimated scf accuracy < 0.00000402 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-09, avg # of iterations = 2.4 total cpu time spent up to now is 49.0 secs total energy = -590.36466444 Ry Harris-Foulkes estimate = -590.36466460 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 2.4 total cpu time spent up to now is 52.6 secs total energy = -590.36466448 Ry Harris-Foulkes estimate = -590.36466450 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 3.6 total cpu time spent up to now is 56.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6427 PWs) bands (ev): -44.1725 -44.1725 -44.1721 -44.1721 -21.7267 -21.7267 -21.7266 -21.7266 -19.6986 -19.6986 -19.6986 -19.6986 -19.5614 -19.5614 -19.5614 -19.5614 -7.3831 -7.3831 -7.3831 -7.3831 -7.3625 -7.3625 -7.3618 -7.3618 -4.8850 -4.8850 -4.8804 -4.8804 -4.8803 -4.8803 -4.8730 -4.8730 -4.7020 -4.7020 -4.7020 -4.7020 -3.9516 -3.9516 -3.9482 -3.9482 -2.3306 -2.3306 -2.2448 -2.2448 0.4017 0.4017 0.6769 0.6769 4.0990 4.0990 4.8906 4.8906 7.1469 7.1469 7.1484 7.1484 7.1504 7.1504 7.1557 7.1557 7.2468 7.2468 8.3795 8.3795 8.3846 8.3846 8.4487 8.4487 8.4532 8.4532 9.2540 9.2540 9.6808 9.6808 11.8265 11.8265 12.6606 12.6606 13.1026 13.1026 13.2073 13.2073 13.2279 13.2279 13.2787 13.2787 13.2940 13.2940 13.7646 13.7646 13.7749 13.7749 13.7980 13.7980 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 ( 6416 PWs) bands (ev): -44.1723 -44.1723 -44.1722 -44.1722 -21.7267 -21.7267 -21.7266 -21.7266 -19.6986 -19.6986 -19.6986 -19.6986 -19.5614 -19.5614 -19.5614 -19.5614 -7.3831 -7.3831 -7.3831 -7.3831 -7.3623 -7.3623 -7.3620 -7.3620 -4.8820 -4.8820 -4.8804 -4.8804 -4.8803 -4.8803 -4.8760 -4.8760 -4.7020 -4.7020 -4.7020 -4.7020 -3.9507 -3.9507 -3.9490 -3.9490 -2.3100 -2.3100 -2.2671 -2.2671 0.4673 0.4673 0.6045 0.6045 4.2688 4.2688 4.6541 4.6541 7.1489 7.1489 7.1499 7.1499 7.1530 7.1530 7.1550 7.1550 7.6184 7.6184 8.3808 8.3808 8.3834 8.3834 8.4477 8.4477 8.4499 8.4499 8.4521 8.4521 10.4985 10.4985 11.3727 11.3727 12.8537 12.8537 13.0429 13.0429 13.2120 13.2120 13.2223 13.2223 13.2824 13.2824 13.2900 13.2900 13.7731 13.7731 13.7839 13.7839 13.7898 13.7898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6476 PWs) bands (ev): -44.1630 -44.1630 -44.1629 -44.1629 -21.7559 -21.7559 -21.7559 -21.7559 -19.7169 -19.7169 -19.7169 -19.7169 -19.6240 -19.6240 -19.6240 -19.6240 -7.3698 -7.3698 -7.3697 -7.3697 -7.3474 -7.3474 -7.3471 -7.3471 -4.8751 -4.8751 -4.8713 -4.8713 -4.8296 -4.8296 -4.8256 -4.8256 -4.7181 -4.7181 -4.7180 -4.7180 -3.6078 -3.6078 -3.6051 -3.6051 -2.2326 -2.2326 -2.1781 -2.1781 0.8875 0.8875 1.1120 1.1120 4.4375 4.4375 5.1932 5.1932 6.4892 6.4892 6.5270 6.5270 6.8942 6.8942 7.4896 7.4896 7.5040 7.5040 7.5147 7.5147 7.9215 7.9215 7.9246 7.9246 8.3371 8.3371 9.4920 9.4920 10.0265 10.0265 11.0500 11.0500 11.7788 11.7788 12.3504 12.3504 13.2763 13.2763 13.4296 13.4296 13.4896 13.4896 13.5779 13.5779 13.8030 13.8030 13.9576 13.9576 14.0023 14.0023 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 ( 6452 PWs) bands (ev): -44.1629 -44.1629 -44.1628 -44.1628 -21.7559 -21.7559 -21.7559 -21.7559 -19.7169 -19.7169 -19.7169 -19.7169 -19.6240 -19.6240 -19.6240 -19.6240 -7.3698 -7.3698 -7.3697 -7.3697 -7.3473 -7.3473 -7.3472 -7.3472 -4.8741 -4.8741 -4.8722 -4.8722 -4.8287 -4.8287 -4.8267 -4.8267 -4.7181 -4.7181 -4.7180 -4.7180 -3.6071 -3.6071 -3.6057 -3.6057 -2.2193 -2.2193 -2.1920 -2.1920 0.9407 0.9407 1.0527 1.0527 4.5968 4.5968 4.9631 4.9631 6.4911 6.4911 6.5026 6.5026 7.1359 7.1359 7.4178 7.4178 7.5031 7.5031 7.5044 7.5044 7.9223 7.9223 7.9239 7.9239 8.4743 8.4743 8.9508 8.9508 10.5431 10.5431 10.9484 10.9484 11.8730 11.8730 12.1620 12.1620 13.3002 13.3002 13.3917 13.3917 13.4599 13.4599 13.4796 13.4796 13.9690 13.9690 13.9903 13.9903 14.0352 14.0352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6512 PWs) bands (ev): -44.1440 -44.1440 -44.1439 -44.1439 -21.8206 -21.8206 -21.8206 -21.8206 -19.8257 -19.8257 -19.8257 -19.8257 -19.6631 -19.6631 -19.6631 -19.6631 -7.3647 -7.3647 -7.3647 -7.3647 -7.3101 -7.3101 -7.3101 -7.3101 -4.8744 -4.8744 -4.8739 -4.8739 -4.7928 -4.7928 -4.7911 -4.7911 -4.6576 -4.6576 -4.6570 -4.6570 -2.8655 -2.8655 -2.8553 -2.8553 -2.0418 -2.0418 -2.0377 -2.0377 2.2840 2.2840 2.4507 2.4507 4.7457 4.7457 5.0670 5.0670 5.8473 5.8473 6.1689 6.1689 6.3190 6.3190 6.3972 6.3972 7.1923 7.1923 7.1985 7.1985 8.0577 8.0577 8.2266 8.2266 8.2322 8.2322 9.0636 9.0636 9.6635 9.6635 10.0164 10.0164 10.4822 10.4822 10.6194 10.6194 12.1668 12.1668 13.0362 13.0362 13.1904 13.1904 13.2263 13.2263 13.7498 13.7498 14.2142 14.2142 14.5323 14.5323 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 0.9999 0.9999 0.2249 0.2249 0.0000 0.0000 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 ( 6507 PWs) bands (ev): -44.1440 -44.1440 -44.1439 -44.1439 -21.8206 -21.8206 -21.8206 -21.8206 -19.8257 -19.8257 -19.8257 -19.8257 -19.6631 -19.6631 -19.6631 -19.6631 -7.3647 -7.3647 -7.3647 -7.3647 -7.3101 -7.3101 -7.3101 -7.3101 -4.8743 -4.8743 -4.8740 -4.8740 -4.7923 -4.7923 -4.7915 -4.7915 -4.6574 -4.6574 -4.6572 -4.6572 -2.8630 -2.8630 -2.8579 -2.8579 -2.0408 -2.0408 -2.0387 -2.0387 2.3225 2.3225 2.4056 2.4056 4.8344 4.8344 4.9963 4.9963 5.8884 5.8884 6.0274 6.0274 6.3719 6.3719 6.3969 6.3969 7.1939 7.1939 7.1970 7.1970 8.2163 8.2163 8.2286 8.2286 8.3032 8.3032 8.7728 8.7728 9.7853 9.7853 9.9422 9.9422 10.5270 10.5270 10.5939 10.5939 12.3716 12.3716 12.7915 12.7915 13.1939 13.1939 13.2144 13.2144 13.8927 13.8927 14.0977 14.0977 14.6659 14.6659 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 0.9961 0.9961 0.6540 0.6540 0.0000 0.0000 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 ( 6510 PWs) bands (ev): -44.1343 -44.1343 -44.1343 -44.1343 -21.8561 -21.8561 -21.8561 -21.8561 -19.8919 -19.8919 -19.8919 -19.8919 -19.6642 -19.6642 -19.6642 -19.6642 -7.3654 -7.3654 -7.3654 -7.3654 -7.2951 -7.2951 -7.2951 -7.2951 -4.8901 -4.8901 -4.8900 -4.8900 -4.7822 -4.7822 -4.7815 -4.7815 -4.5980 -4.5980 -4.5978 -4.5978 -2.4545 -2.4545 -2.4370 -2.4370 -1.9633 -1.9633 -1.9483 -1.9483 3.5748 3.5748 3.8185 3.8185 4.5750 4.5750 4.7508 4.7508 5.6533 5.6533 5.7226 5.7226 5.9062 5.9062 6.5008 6.5008 6.9002 6.9002 6.9070 6.9070 7.5836 7.5836 7.8206 7.8206 8.3219 8.3219 8.5862 8.5862 8.5899 8.5899 9.1910 9.1910 9.9629 9.9629 10.2181 10.2181 13.2823 13.2823 13.3091 13.3091 13.5592 13.5592 13.7270 13.7270 13.7416 13.7416 13.8539 13.8539 14.4333 14.4333 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 ( 6504 PWs) bands (ev): -44.1343 -44.1343 -44.1343 -44.1343 -21.8561 -21.8561 -21.8561 -21.8561 -19.8919 -19.8919 -19.8919 -19.8919 -19.6642 -19.6642 -19.6642 -19.6642 -7.3654 -7.3654 -7.3654 -7.3654 -7.2951 -7.2951 -7.2951 -7.2951 -4.8901 -4.8901 -4.8900 -4.8900 -4.7821 -4.7821 -4.7817 -4.7817 -4.5980 -4.5980 -4.5979 -4.5979 -2.4502 -2.4502 -2.4415 -2.4415 -1.9594 -1.9594 -1.9519 -1.9519 3.6248 3.6248 3.7437 3.7437 4.6326 4.6326 4.7172 4.7172 5.6910 5.6910 5.7270 5.7270 5.9908 5.9908 6.2828 6.2828 6.9020 6.9020 6.9053 6.9053 7.7050 7.7050 7.8014 7.8014 8.4853 8.4853 8.5846 8.5846 8.6003 8.6003 8.9315 8.9315 10.0681 10.0681 10.1817 10.1817 13.2885 13.2885 13.3016 13.3016 13.5906 13.5906 13.6647 13.6647 13.7852 13.7852 13.8286 13.8286 14.5824 14.5824 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 ( 6513 PWs) bands (ev): -44.1489 -44.1489 -44.1486 -44.1486 -21.8108 -21.8108 -21.7946 -21.7946 -19.7904 -19.7904 -19.7743 -19.7743 -19.6764 -19.6764 -19.6696 -19.6696 -7.3570 -7.3570 -7.3569 -7.3569 -7.3238 -7.3238 -7.3237 -7.3237 -4.8663 -4.8663 -4.8651 -4.8651 -4.7831 -4.7831 -4.7813 -4.7813 -4.7058 -4.7058 -4.7053 -4.7053 -3.0684 -3.0684 -3.0436 -3.0436 -2.0860 -2.0860 -2.0700 -2.0700 1.8389 1.8389 2.0103 2.0103 4.8265 4.8265 5.3214 5.3214 5.9818 5.9818 6.2796 6.2796 6.4858 6.4858 6.5676 6.5676 6.9033 6.9033 7.3292 7.3292 7.7911 7.7911 7.8501 7.8501 8.5580 8.5580 9.4003 9.4003 10.0591 10.0591 10.1180 10.1180 11.2857 11.2857 11.8992 11.8992 12.3455 12.3455 12.7787 12.7787 13.1327 13.1327 13.2850 13.2850 13.6827 13.6827 13.7532 13.7532 14.1618 14.1618 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 ( 6505 PWs) bands (ev): -44.1488 -44.1488 -44.1487 -44.1487 -21.8108 -21.8108 -21.7946 -21.7946 -19.7903 -19.7903 -19.7743 -19.7743 -19.6764 -19.6764 -19.6696 -19.6696 -7.3570 -7.3570 -7.3570 -7.3570 -7.3237 -7.3237 -7.3237 -7.3237 -4.8660 -4.8660 -4.8654 -4.8654 -4.7827 -4.7827 -4.7817 -4.7817 -4.7057 -4.7057 -4.7054 -4.7054 -3.0680 -3.0680 -3.0440 -3.0440 -2.0821 -2.0821 -2.0740 -2.0740 1.8790 1.8790 1.9645 1.9645 4.9482 4.9482 5.1989 5.1989 6.0062 6.0062 6.1164 6.1164 6.5399 6.5399 6.5745 6.5745 7.0687 7.0687 7.2675 7.2675 7.7919 7.7919 7.8496 7.8496 8.7098 8.7098 9.1122 9.1122 10.0927 10.0927 10.1295 10.1295 11.5071 11.5071 11.8066 11.8066 12.4093 12.4093 12.6179 12.6179 13.1593 13.1593 13.2997 13.2997 13.6538 13.6538 13.7011 13.7011 14.3223 14.3223 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 ( 6522 PWs) bands (ev): -44.1344 -44.1344 -44.1343 -44.1343 -21.8687 -21.8687 -21.8354 -21.8354 -19.8972 -19.8972 -19.8449 -19.8449 -19.6951 -19.6951 -19.6888 -19.6888 -7.3494 -7.3494 -7.3493 -7.3493 -7.3002 -7.3002 -7.3001 -7.3001 -4.8538 -4.8538 -4.8537 -4.8537 -4.7809 -4.7809 -4.7803 -4.7803 -4.6531 -4.6531 -4.6529 -4.6529 -2.4777 -2.4777 -2.4218 -2.4218 -1.9460 -1.9460 -1.9337 -1.9337 3.3904 3.3904 3.5899 3.5899 4.9623 4.9623 5.1208 5.1208 5.4873 5.4873 5.5310 5.5310 5.8434 5.8434 6.5184 6.5184 7.0161 7.0161 7.2780 7.2780 7.6302 7.6302 7.7021 7.7021 8.1088 8.1088 8.7113 8.7113 8.9744 8.9744 9.5034 9.5034 10.1429 10.1429 10.2327 10.2327 12.3562 12.3562 12.7088 12.7088 12.9325 12.9325 13.1467 13.1467 13.4677 13.4677 13.7601 13.7601 13.9573 13.9573 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 0.4811 0.0629 ( 6534 PWs) bands (ev): -44.1344 -44.1344 -44.1344 -44.1344 -21.8687 -21.8687 -21.8354 -21.8354 -19.8972 -19.8972 -19.8449 -19.8449 -19.6951 -19.6951 -19.6888 -19.6888 -7.3494 -7.3494 -7.3493 -7.3493 -7.3002 -7.3002 -7.3001 -7.3001 -4.8538 -4.8538 -4.8537 -4.8537 -4.7807 -4.7807 -4.7804 -4.7804 -4.6531 -4.6531 -4.6529 -4.6529 -2.4770 -2.4770 -2.4227 -2.4227 -1.9430 -1.9430 -1.9366 -1.9366 3.4340 3.4340 3.5328 3.5328 5.0173 5.0173 5.0958 5.0958 5.4900 5.4900 5.5183 5.5183 5.9594 5.9594 6.2666 6.2666 7.1510 7.1510 7.2557 7.2557 7.6279 7.6279 7.6952 7.6952 8.2689 8.2689 8.5629 8.5629 9.0985 9.0985 9.3500 9.3500 10.1602 10.1602 10.2329 10.2329 12.4685 12.4685 12.6437 12.6437 12.9826 12.9826 13.0986 13.0986 13.4915 13.4915 13.6055 13.6055 14.1560 14.1560 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 0.5774-0.0000 ( 6507 PWs) bands (ev): -44.1295 -44.1295 -44.1295 -44.1295 -21.8906 -21.8906 -21.8401 -21.8401 -19.9291 -19.9291 -19.8299 -19.8299 -19.7393 -19.7393 -19.7093 -19.7093 -7.3347 -7.3347 -7.3347 -7.3347 -7.2959 -7.2959 -7.2959 -7.2959 -4.7952 -4.7952 -4.7952 -4.7952 -4.7650 -4.7650 -4.7648 -4.7648 -4.7197 -4.7197 -4.7197 -4.7197 -2.2795 -2.2795 -2.1939 -2.1939 -1.8837 -1.8837 -1.8666 -1.8666 4.0997 4.0997 4.3451 4.3451 4.9807 4.9807 5.0015 5.0015 5.7867 5.7867 5.8319 5.8319 5.8966 5.8966 6.2218 6.2218 6.2887 6.2887 6.9309 6.9309 7.4663 7.4663 7.5520 7.5520 7.7794 7.7794 9.0078 9.0078 9.2424 9.2424 9.2455 9.2455 10.2119 10.2119 10.3060 10.3060 10.7337 10.7337 10.8998 10.8998 12.0949 12.0949 12.1039 12.1039 13.5895 13.5895 14.4459 14.4460 14.4635 14.4635 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 0.0001 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 k = 0.3333 0.5774 0.0629 ( 6522 PWs) bands (ev): -44.1295 -44.1295 -44.1295 -44.1295 -21.8906 -21.8906 -21.8401 -21.8401 -19.9291 -19.9291 -19.8299 -19.8299 -19.7393 -19.7393 -19.7093 -19.7093 -7.3347 -7.3347 -7.3347 -7.3347 -7.2959 -7.2959 -7.2959 -7.2959 -4.7952 -4.7952 -4.7952 -4.7952 -4.7650 -4.7650 -4.7648 -4.7648 -4.7197 -4.7197 -4.7197 -4.7197 -2.2789 -2.2789 -2.1947 -2.1947 -1.8794 -1.8794 -1.8706 -1.8706 4.1508 4.1508 4.2714 4.2714 4.9806 4.9806 5.0014 5.0014 5.7878 5.7878 5.8327 5.8327 6.0958 6.0958 6.2207 6.2207 6.2868 6.2868 6.5645 6.5645 7.4680 7.4680 7.5528 7.5528 8.1838 8.1838 8.7385 8.7385 9.2127 9.2127 9.3091 9.3091 10.2226 10.2226 10.2883 10.2883 10.7351 10.7351 10.9086 10.9086 12.0941 12.0941 12.1028 12.1028 13.7975 13.7975 14.2692 14.2692 14.4372 14.4372 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 0.0001 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 the Fermi energy is 10.6026 ev ! total energy = -590.36466449 Ry Harris-Foulkes estimate = -590.36466450 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -189.83185741 Ry hartree contribution = 136.55074037 Ry xc contribution = -122.68155539 Ry ewald contribution = -414.40176867 Ry smearing contrib. (-TS) = -0.00022340 Ry convergence has been achieved in 11 iterations Writing output data file NbPbS2.save init_run : 1.78s CPU 1.87s WALL ( 1 calls) electrons : 51.24s CPU 51.82s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.38s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.62s CPU 43.09s WALL ( 11 calls) sum_band : 6.88s CPU 6.95s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.70s CPU 1.75s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.16s WALL ( 322 calls) cegterg : 40.25s CPU 40.74s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.41s WALL ( 154 calls) addusdens : 1.08s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 22.10s CPU 22.36s WALL ( 741 calls) s_psi : 3.48s CPU 3.47s WALL ( 741 calls) g_psi : 0.06s CPU 0.05s WALL ( 573 calls) cdiaghg : 11.18s CPU 11.12s WALL ( 727 calls) cegterg:over : 1.68s CPU 1.72s WALL ( 573 calls) cegterg:upda : 1.37s CPU 1.49s WALL ( 573 calls) cegterg:last : 0.42s CPU 0.50s WALL ( 154 calls) cdiaghg:chol : 0.66s CPU 0.67s WALL ( 727 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 727 calls) cdiaghg:para : 0.83s CPU 0.87s WALL ( 1454 calls) Called by h_psi: h_psi:vloc : 16.54s CPU 16.94s WALL ( 741 calls) h_psi:vnl : 5.46s CPU 5.33s WALL ( 741 calls) add_vuspsi : 2.88s CPU 2.84s WALL ( 741 calls) General routines calbec : 3.53s CPU 3.42s WALL ( 895 calls) fft : 0.10s CPU 0.11s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 18.34s CPU 18.88s WALL ( 184176 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 5.87s CPU 6.11s WALL ( 184624 calls) PWSCF : 57.14s CPU 58.88s WALL This run was terminated on: 20:55:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=