Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:34: 0 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 54 51 14 1894 1731 254 Max 55 52 15 1899 1750 257 Sum 3901 3691 1039 136601 125253 18333 bravais-lattice index = 14 lattice parameter (alat) = 16.3972 a.u. unit-cell volume = 2624.2425 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.397152 celldm(2)= 1.000000 celldm(3)= 0.687334 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 0.687334 ) 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 1.454896 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Te 6.00 127.60000 Te( 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 ) ( 0.3436672 ) 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 0.3637240), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7274480), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3637240), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7274480), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3637240), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7274480), 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: 136601 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 125253 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.12 Mb ( 448, 164) NL pseudopotentials 1.48 Mb ( 224, 432) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1898) G-vector shells 0.01 Mb ( 935) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.48 Mb ( 448, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.16 Mb ( 432, 2, 164) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 135.97174, renormalised to 136.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 69.7 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 total cpu time spent up to now is 17.8 secs total energy = -964.57435912 Ry Harris-Foulkes estimate = -965.83980841 Ry estimated scf accuracy < 1.54268951 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 6.2 total cpu time spent up to now is 36.2 secs total energy = -962.59525347 Ry Harris-Foulkes estimate = -969.19059977 Ry estimated scf accuracy < 31.06708979 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 6.7 total cpu time spent up to now is 55.9 secs total energy = -965.56418899 Ry Harris-Foulkes estimate = -965.71728585 Ry estimated scf accuracy < 0.39417354 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.5 secs total energy = -965.60069599 Ry Harris-Foulkes estimate = -965.61499264 Ry estimated scf accuracy < 0.04253405 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 7.0 total cpu time spent up to now is 82.8 secs total energy = -965.61363096 Ry Harris-Foulkes estimate = -965.61810800 Ry estimated scf accuracy < 0.01265602 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-06, avg # of iterations = 3.3 total cpu time spent up to now is 93.1 secs total energy = -965.61438555 Ry Harris-Foulkes estimate = -965.61549953 Ry estimated scf accuracy < 0.00262483 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 8.4 total cpu time spent up to now is 109.9 secs total energy = -965.61491303 Ry Harris-Foulkes estimate = -965.61494747 Ry estimated scf accuracy < 0.00007406 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-08, avg # of iterations = 6.4 total cpu time spent up to now is 126.2 secs total energy = -965.61495992 Ry Harris-Foulkes estimate = -965.61496888 Ry estimated scf accuracy < 0.00002251 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.1 total cpu time spent up to now is 135.9 secs total energy = -965.61496361 Ry Harris-Foulkes estimate = -965.61496376 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 6.2 total cpu time spent up to now is 155.5 secs total energy = -965.61496404 Ry Harris-Foulkes estimate = -965.61496416 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 3.7 total cpu time spent up to now is 166.2 secs total energy = -965.61496410 Ry Harris-Foulkes estimate = -965.61496411 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 4.3 total cpu time spent up to now is 177.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15685 PWs) bands (ev): -5.9065 -5.9065 -5.9039 -5.9039 -5.9011 -5.9011 -5.8881 -5.8881 -5.8862 -5.8862 -5.8842 -5.8842 -5.8707 -5.8707 -5.8651 -5.8651 -5.8586 -5.8586 -5.8561 -5.8561 -5.8474 -5.8474 -5.8429 -5.8429 -3.4097 -3.4097 -3.4010 -3.4010 -3.3974 -3.3974 -3.3953 -3.3953 -3.3953 -3.3953 -3.3880 -3.3880 -3.3780 -3.3780 -3.3727 -3.3727 -3.3495 -3.3495 -3.3382 -3.3382 -3.3284 -3.3284 -3.3207 -3.3207 -3.3177 -3.3177 -3.3063 -3.3063 -3.3053 -3.3053 -3.2984 -3.2984 -3.2932 -3.2932 -3.2929 -3.2929 -2.2186 -2.2186 0.4798 0.4798 1.9098 1.9098 2.7399 2.7399 2.7415 2.7415 3.2466 3.2466 3.2615 3.2615 3.3700 3.3700 4.9939 4.9939 6.2459 6.2459 6.4747 6.4747 7.4445 7.4445 7.5335 7.5335 7.8395 7.8395 7.9662 7.9662 8.4239 8.4239 8.8618 8.8618 8.9275 8.9275 9.2168 9.2168 9.2454 9.2454 9.3386 9.3386 9.4994 9.4994 9.5031 9.5031 9.5718 9.5718 10.7673 10.7673 10.7932 10.7932 10.8925 10.8925 11.0053 11.0053 11.0593 11.0593 11.0770 11.0770 11.0911 11.0911 11.1435 11.1435 11.1810 11.1810 11.3502 11.3502 11.3730 11.3730 11.3921 11.3921 11.5723 11.5723 11.6831 11.6831 13.0072 13.0072 13.1338 13.1338 13.2213 13.2213 13.4078 13.4078 13.5201 13.5201 13.5848 13.5848 13.5933 13.5933 13.6237 13.6237 13.8658 13.8658 13.8660 13.8660 13.8962 13.8962 14.0228 14.0228 14.0770 14.0770 14.1237 14.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3637 ( 15709 PWs) bands (ev): -5.9043 -5.9043 -5.9033 -5.9033 -5.8998 -5.8998 -5.8894 -5.8894 -5.8893 -5.8893 -5.8892 -5.8892 -5.8672 -5.8672 -5.8602 -5.8602 -5.8570 -5.8570 -5.8557 -5.8557 -5.8477 -5.8477 -5.8463 -5.8463 -3.4135 -3.4135 -3.4035 -3.4035 -3.4008 -3.4008 -3.3933 -3.3933 -3.3848 -3.3848 -3.3847 -3.3847 -3.3721 -3.3721 -3.3667 -3.3667 -3.3545 -3.3545 -3.3355 -3.3355 -3.3352 -3.3352 -3.3346 -3.3346 -3.3214 -3.3214 -3.3028 -3.3028 -3.3014 -3.3014 -3.2945 -3.2945 -3.2916 -3.2916 -3.2904 -3.2904 -1.9777 -1.9777 -0.2306 -0.2306 2.1494 2.1494 2.9013 2.9013 2.9013 2.9013 3.3214 3.3214 3.3286 3.3286 3.4138 3.4138 5.6904 5.6904 6.0218 6.0218 6.2237 6.2237 6.9430 6.9430 7.1247 7.1247 7.8009 7.8009 8.3383 8.3383 8.8418 8.8418 8.9640 8.9640 9.1234 9.1234 9.1899 9.1899 9.3517 9.3517 9.5360 9.5360 9.6183 9.6183 9.8653 9.8653 9.8948 9.8948 10.0590 10.0590 10.4402 10.4402 10.5755 10.5755 10.6042 10.6042 10.7967 10.7967 11.0296 11.0296 11.2261 11.2261 11.2396 11.2396 11.3276 11.3276 11.3502 11.3502 11.4803 11.4803 11.5456 11.5456 11.8755 11.8755 11.8771 11.8771 12.6489 12.6489 12.7742 12.7742 12.8536 12.8536 13.2724 13.2724 13.3058 13.3058 13.3601 13.3601 13.5864 13.5864 13.5918 13.5918 13.6931 13.6931 13.7698 13.7698 13.7847 13.7847 13.9424 13.9424 13.9722 13.9722 13.9912 13.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7274 ( 15650 PWs) bands (ev): -5.8982 -5.8982 -5.8982 -5.8982 -5.8973 -5.8973 -5.8973 -5.8973 -5.8946 -5.8946 -5.8946 -5.8946 -5.8579 -5.8579 -5.8579 -5.8579 -5.8539 -5.8539 -5.8539 -5.8539 -5.8519 -5.8519 -5.8519 -5.8519 -3.4076 -3.4076 -3.4076 -3.4076 -3.3902 -3.3902 -3.3902 -3.3902 -3.3885 -3.3885 -3.3885 -3.3885 -3.3607 -3.3607 -3.3607 -3.3607 -3.3524 -3.3524 -3.3524 -3.3524 -3.3511 -3.3511 -3.3511 -3.3511 -3.3015 -3.3015 -3.3015 -3.3015 -3.2934 -3.2934 -3.2934 -3.2934 -3.2918 -3.2918 -3.2918 -3.2918 -1.2731 -1.2731 -1.2731 -1.2731 2.7817 2.7817 2.7817 2.7817 3.2324 3.2324 3.2324 3.2324 3.2346 3.2346 3.2346 3.2346 6.0975 6.0975 6.0975 6.0975 6.3124 6.3124 6.3124 6.3124 7.8387 7.8387 7.8387 7.8387 8.6008 8.6008 8.6008 8.6008 9.0268 9.0268 9.0268 9.0268 9.0362 9.0362 9.0362 9.0362 9.6598 9.6598 9.6598 9.6598 10.1462 10.1462 10.1462 10.1462 10.1464 10.1464 10.1464 10.1464 10.3615 10.3615 10.3615 10.3615 10.7352 10.7352 10.7352 10.7352 11.0625 11.0625 11.0625 11.0625 11.5076 11.5076 11.5076 11.5076 11.5106 11.5106 11.5106 11.5106 12.1515 12.1515 12.1515 12.1515 12.7285 12.7285 12.7285 12.7285 12.7786 12.7786 12.7786 12.7786 13.2082 13.2082 13.2082 13.2082 13.6508 13.6508 13.6508 13.6508 13.6850 13.6850 13.6850 13.6851 13.6985 13.6985 13.6985 13.6985 14.1398 14.1398 14.1770 14.1777 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 0.9927 0.9927 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15668 PWs) bands (ev): -5.9052 -5.9052 -5.9031 -5.9031 -5.9010 -5.9010 -5.8883 -5.8883 -5.8860 -5.8860 -5.8835 -5.8835 -5.8706 -5.8706 -5.8655 -5.8655 -5.8570 -5.8570 -5.8556 -5.8556 -5.8491 -5.8491 -5.8442 -5.8442 -3.4029 -3.4029 -3.3996 -3.3996 -3.3963 -3.3963 -3.3933 -3.3933 -3.3913 -3.3913 -3.3894 -3.3894 -3.3742 -3.3742 -3.3701 -3.3701 -3.3501 -3.3501 -3.3350 -3.3350 -3.3303 -3.3303 -3.3219 -3.3219 -3.3169 -3.3169 -3.3089 -3.3089 -3.3036 -3.3036 -3.3009 -3.3009 -3.2981 -3.2981 -3.2929 -3.2929 -2.2191 -2.2191 0.4756 0.4756 1.8761 1.8761 2.4802 2.4802 2.5804 2.5804 3.3135 3.3135 3.4820 3.4820 3.6625 3.6625 4.6217 4.6217 6.3218 6.3218 6.5925 6.5925 7.4907 7.4907 7.6518 7.6518 7.8240 7.8240 8.2171 8.2171 8.5416 8.5416 8.7603 8.7603 8.9989 8.9989 9.2280 9.2280 9.3875 9.3875 9.5176 9.5176 9.6592 9.6592 9.7364 9.7364 9.8670 9.8670 10.1712 10.1712 10.4748 10.4748 10.6838 10.6838 10.7792 10.7792 10.8903 10.8903 11.0046 11.0046 11.1318 11.1318 11.1490 11.1490 11.2371 11.2371 11.3736 11.3736 11.4619 11.4619 11.5086 11.5086 11.5527 11.5527 12.2084 12.2084 12.5243 12.5243 12.6164 12.6164 12.7549 12.7549 12.9291 12.9291 13.2119 13.2119 13.2150 13.2150 13.3609 13.3609 13.6833 13.6833 13.7269 13.7269 13.8080 13.8080 13.8886 13.8886 13.9475 13.9475 14.0832 14.0832 14.1210 14.1210 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 0.6742 0.6742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3637 ( 15669 PWs) bands (ev): -5.9043 -5.9043 -5.9023 -5.9023 -5.8996 -5.8996 -5.8910 -5.8910 -5.8894 -5.8894 -5.8874 -5.8874 -5.8662 -5.8662 -5.8614 -5.8614 -5.8561 -5.8561 -5.8542 -5.8542 -5.8496 -5.8496 -5.8463 -5.8463 -3.4054 -3.4054 -3.4034 -3.4034 -3.3978 -3.3978 -3.3923 -3.3923 -3.3887 -3.3887 -3.3853 -3.3853 -3.3709 -3.3709 -3.3663 -3.3663 -3.3537 -3.3537 -3.3376 -3.3376 -3.3352 -3.3352 -3.3317 -3.3317 -3.3159 -3.3159 -3.3058 -3.3058 -3.3008 -3.3008 -3.2971 -3.2971 -3.2918 -3.2918 -3.2903 -3.2903 -1.9776 -1.9776 -0.2321 -0.2321 2.1287 2.1287 2.6744 2.6744 2.7634 2.7634 3.3846 3.3846 3.4474 3.4474 3.5018 3.5018 5.5157 5.5157 6.1841 6.1841 6.5049 6.5049 7.0217 7.0217 7.3588 7.3588 7.9932 7.9932 8.1988 8.1988 8.4208 8.4208 8.7007 8.7007 9.0499 9.0499 9.3026 9.3026 9.4622 9.4622 9.6899 9.6899 9.7932 9.7932 9.8593 9.8593 10.0287 10.0287 10.1143 10.1143 10.3439 10.3439 10.5141 10.5141 10.6222 10.6222 10.7755 10.7755 10.9686 10.9686 11.1328 11.1328 11.2048 11.2048 11.2862 11.2862 11.2999 11.2999 11.6525 11.6525 11.8108 11.8108 11.9360 11.9360 12.0408 12.0408 12.3782 12.3782 12.5808 12.5808 12.6951 12.6951 12.7440 12.7440 12.9301 12.9301 13.2556 13.2556 13.3273 13.3273 13.5104 13.5104 13.5404 13.5404 13.7931 13.7931 13.8416 13.8416 13.9091 13.9091 13.9319 13.9319 14.2218 14.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7274 ( 15674 PWs) bands (ev): -5.8995 -5.8995 -5.8988 -5.8988 -5.8977 -5.8977 -5.8964 -5.8964 -5.8942 -5.8942 -5.8936 -5.8936 -5.8578 -5.8578 -5.8577 -5.8577 -5.8536 -5.8536 -5.8536 -5.8536 -5.8518 -5.8518 -5.8516 -5.8516 -3.4023 -3.4023 -3.4017 -3.4017 -3.3933 -3.3933 -3.3921 -3.3921 -3.3898 -3.3898 -3.3889 -3.3889 -3.3628 -3.3628 -3.3625 -3.3625 -3.3537 -3.3537 -3.3537 -3.3537 -3.3477 -3.3477 -3.3477 -3.3477 -3.2985 -3.2985 -3.2981 -3.2981 -3.2949 -3.2949 -3.2947 -3.2947 -3.2914 -3.2914 -3.2911 -3.2911 -1.2729 -1.2729 -1.2729 -1.2729 2.7926 2.7926 2.7929 2.7929 3.1229 3.1229 3.1231 3.1231 3.1752 3.1752 3.1755 3.1755 6.2760 6.2760 6.2795 6.2795 6.7502 6.7502 6.7598 6.7598 7.7766 7.7766 7.7945 7.7945 8.3836 8.3836 8.3997 8.3997 8.5659 8.5659 8.5991 8.5991 8.9983 8.9983 9.0615 9.0615 9.5603 9.5603 9.6858 9.6858 9.7713 9.7713 9.9246 9.9246 10.2161 10.2161 10.2579 10.2579 10.4696 10.4696 10.4726 10.4726 10.9110 10.9110 11.0206 11.0206 11.2624 11.2624 11.3632 11.3632 11.5325 11.5325 11.5329 11.5329 11.6554 11.6554 11.6653 11.6653 12.1423 12.1423 12.1477 12.1477 12.6311 12.6311 12.6401 12.6401 12.8731 12.8731 12.8930 12.8930 13.0850 13.0850 13.0934 13.0934 13.4192 13.4192 13.4326 13.4326 13.5957 13.5957 13.6066 13.6066 13.7402 13.7402 13.7494 13.7494 13.8790 13.8790 13.9224 13.9225 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 0.9963 0.9963 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15666 PWs) bands (ev): -5.9046 -5.9046 -5.9034 -5.9034 -5.9002 -5.9002 -5.8886 -5.8886 -5.8869 -5.8869 -5.8817 -5.8817 -5.8729 -5.8729 -5.8604 -5.8604 -5.8602 -5.8602 -5.8547 -5.8547 -5.8477 -5.8477 -5.8470 -5.8470 -3.3993 -3.3993 -3.3974 -3.3974 -3.3969 -3.3969 -3.3929 -3.3929 -3.3915 -3.3915 -3.3904 -3.3904 -3.3742 -3.3742 -3.3596 -3.3596 -3.3543 -3.3543 -3.3335 -3.3335 -3.3289 -3.3289 -3.3249 -3.3249 -3.3158 -3.3158 -3.3076 -3.3076 -3.3073 -3.3073 -3.3029 -3.3029 -3.2991 -3.2991 -3.2928 -3.2928 -2.2195 -2.2195 0.4736 0.4736 2.0376 2.0376 2.0432 2.0432 2.6845 2.6845 3.3664 3.3664 3.6911 3.6911 3.6924 3.6924 4.4080 4.4080 6.2984 6.2984 6.5815 6.5815 7.4962 7.4962 7.8360 7.8360 8.3015 8.3015 8.3927 8.3927 8.3935 8.3935 8.4620 8.4620 9.0004 9.0004 9.0534 9.0534 9.4832 9.4832 9.6344 9.6344 9.7637 9.7637 9.8765 9.8765 9.9654 9.9654 10.0944 10.0944 10.2086 10.2086 10.4342 10.4342 10.7823 10.7823 10.8720 10.8720 10.9589 10.9589 11.1647 11.1647 11.1787 11.1787 11.3393 11.3393 11.3623 11.3623 11.4018 11.4018 11.8412 11.8412 12.0176 12.0176 12.0223 12.0223 12.0557 12.0557 12.4297 12.4297 12.4767 12.4767 12.7879 12.7879 12.9104 12.9104 13.2239 13.2239 13.6398 13.6398 13.7232 13.7232 13.7426 13.7426 13.7468 13.7468 13.7685 13.7685 13.7794 13.7794 13.8894 13.8895 13.9188 13.9189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3637 ( 15648 PWs) bands (ev): -5.9036 -5.9036 -5.9031 -5.9031 -5.8986 -5.8986 -5.8911 -5.8911 -5.8906 -5.8906 -5.8862 -5.8862 -5.8672 -5.8672 -5.8578 -5.8578 -5.8578 -5.8578 -5.8542 -5.8542 -5.8484 -5.8484 -5.8482 -5.8482 -3.4038 -3.4038 -3.3976 -3.3976 -3.3974 -3.3974 -3.3925 -3.3925 -3.3906 -3.3906 -3.3881 -3.3881 -3.3740 -3.3740 -3.3580 -3.3580 -3.3561 -3.3561 -3.3373 -3.3373 -3.3368 -3.3368 -3.3300 -3.3300 -3.3109 -3.3109 -3.3102 -3.3102 -3.3017 -3.3017 -3.2969 -3.2969 -3.2916 -3.2916 -3.2910 -3.2910 -1.9776 -1.9776 -0.2329 -0.2329 2.2807 2.2807 2.2859 2.2859 2.8482 2.8482 3.4252 3.4252 3.5064 3.5064 3.5069 3.5069 5.4506 5.4506 6.2710 6.2710 6.5150 6.5150 7.2155 7.2155 7.4679 7.4679 8.1846 8.1846 8.2395 8.2395 8.3724 8.3724 8.4791 8.4791 8.6256 8.6256 9.3521 9.3521 9.5374 9.5374 9.6992 9.6992 9.8068 9.8068 9.9346 9.9346 10.1033 10.1033 10.1743 10.1743 10.3798 10.3798 10.5044 10.5044 10.5910 10.5910 10.7123 10.7123 10.8325 10.8325 10.8969 10.8969 11.2728 11.2728 11.6075 11.6075 11.6496 11.6496 11.7219 11.7219 11.9310 11.9310 11.9530 11.9530 11.9981 11.9981 12.2875 12.2875 12.3766 12.3766 12.5529 12.5529 12.5574 12.5574 12.8437 12.8437 12.9400 12.9400 13.2602 13.2602 13.2633 13.2633 13.6912 13.6912 13.7266 13.7266 13.7365 13.7365 14.1064 14.1064 14.1255 14.1255 14.2131 14.2132 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 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7274 ( 15642 PWs) bands (ev): -5.8992 -5.8992 -5.8992 -5.8992 -5.8976 -5.8976 -5.8976 -5.8976 -5.8932 -5.8932 -5.8932 -5.8932 -5.8581 -5.8581 -5.8581 -5.8581 -5.8525 -5.8525 -5.8525 -5.8525 -5.8523 -5.8523 -5.8523 -5.8523 -3.3986 -3.3986 -3.3986 -3.3986 -3.3927 -3.3927 -3.3927 -3.3927 -3.3916 -3.3916 -3.3916 -3.3916 -3.3631 -3.3631 -3.3631 -3.3631 -3.3554 -3.3554 -3.3554 -3.3554 -3.3454 -3.3454 -3.3454 -3.3454 -3.2972 -3.2972 -3.2972 -3.2972 -3.2944 -3.2944 -3.2944 -3.2944 -3.2917 -3.2917 -3.2917 -3.2917 -1.2728 -1.2728 -1.2728 -1.2728 2.9032 2.9032 2.9032 2.9032 2.9066 2.9066 2.9066 2.9066 3.2038 3.2038 3.2038 3.2038 6.5484 6.5484 6.5484 6.5484 6.8079 6.8079 6.8079 6.8079 7.7676 7.7676 7.7676 7.7676 8.3434 8.3434 8.3434 8.3434 8.5443 8.5443 8.5443 8.5443 8.6661 8.6661 8.6661 8.6661 9.7083 9.7083 9.7083 9.7083 9.7648 9.7648 9.7648 9.7648 10.1238 10.1238 10.1238 10.1238 10.8197 10.8197 10.8197 10.8197 11.0536 11.0536 11.0536 11.0536 11.3934 11.3934 11.3934 11.3934 11.6348 11.6348 11.6348 11.6348 11.7013 11.7013 11.7013 11.7013 11.7400 11.7400 11.7400 11.7400 12.9965 12.9965 12.9965 12.9965 13.0421 13.0421 13.0421 13.0421 13.1786 13.1786 13.1786 13.1786 13.3086 13.3086 13.3086 13.3086 13.3356 13.3356 13.3356 13.3356 13.3478 13.3478 13.3478 13.3478 14.0158 14.0158 14.0217 14.0222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.2183 ev ! total energy = -965.61496411 Ry Harris-Foulkes estimate = -965.61496411 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.35578661 Ry hartree contribution = 205.95962356 Ry xc contribution = -294.01106682 Ry ewald contribution = -673.20749097 Ry smearing contrib. (-TS) = -0.00024327 Ry convergence has been achieved in 12 iterations Writing output data file Zr5TePb3.save init_run : 5.49s CPU 5.58s WALL ( 1 calls) electrons : 168.80s CPU 169.90s WALL ( 1 calls) Called by init_run: wfcinit : 5.08s CPU 5.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 151.66s CPU 152.54s WALL ( 12 calls) sum_band : 15.39s CPU 15.56s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.08s WALL ( 13 calls) newd : 1.55s CPU 1.57s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 225 calls) cegterg : 148.99s CPU 149.84s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.12s WALL ( 108 calls) addusdens : 0.66s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 84.09s CPU 84.83s WALL ( 661 calls) s_psi : 6.72s CPU 6.76s WALL ( 661 calls) g_psi : 0.12s CPU 0.11s WALL ( 544 calls) cdiaghg : 46.94s CPU 47.01s WALL ( 652 calls) cegterg:over : 6.38s CPU 6.44s WALL ( 544 calls) cegterg:upda : 4.55s CPU 4.60s WALL ( 544 calls) cegterg:last : 1.86s CPU 1.85s WALL ( 120 calls) cdiaghg:chol : 2.07s CPU 2.04s WALL ( 652 calls) cdiaghg:inve : 1.62s CPU 1.65s WALL ( 652 calls) cdiaghg:para : 3.50s CPU 3.49s WALL ( 1304 calls) Called by h_psi: h_psi:vloc : 71.01s CPU 71.65s WALL ( 661 calls) h_psi:vnl : 12.96s CPU 13.02s WALL ( 661 calls) add_vuspsi : 6.51s CPU 6.53s WALL ( 661 calls) General routines calbec : 8.48s CPU 8.54s WALL ( 769 calls) fft : 0.25s CPU 0.24s WALL ( 387 calls) ffts : 0.05s CPU 0.06s WALL ( 100 calls) fftw : 79.92s CPU 80.77s WALL ( 261544 calls) interpolate : 0.13s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 52.46s CPU 53.00s WALL ( 262031 calls) PWSCF : 3m 1.77s CPU 3m 4.70s WALL This run was terminated on: 8:37: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=