Program PWSCF v.5.4.0 starts on 3Aug2017 at 19: 6:20 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 145 119 32 8551 6340 864 Max 146 120 33 8558 6358 868 Sum 5249 4317 1153 307983 228587 31137 bravais-lattice index = 14 lattice parameter (alat) = 16.4803 a.u. unit-cell volume = 4787.5974 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 224.00 number of Kohn-Sham states= 268 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 16.480300 celldm(2)= 1.000000 celldm(3)= 1.069602 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.069602 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.934927 ) 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3116424), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3116424), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3116424), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 307983 G-vectors FFT dimensions: ( 81, 81, 90) Smooth grid: 228587 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.52 Mb ( 1594, 268) NL pseudopotentials 7.15 Mb ( 797, 588) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.07 Mb ( 8556) G-vector shells 0.03 Mb ( 3803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.07 Mb ( 1594, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 4.81 Mb ( 588, 2, 268) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 223.97595, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 1.8 total cpu time spent up to now is 48.3 secs total energy = -1678.79925022 Ry Harris-Foulkes estimate = -1679.55053749 Ry estimated scf accuracy < 0.98609081 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 4.2 total cpu time spent up to now is 73.5 secs total energy = -1678.44457569 Ry Harris-Foulkes estimate = -1679.65991665 Ry estimated scf accuracy < 4.90278965 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 5.0 negative rho (up, down): 5.878E-05 0.000E+00 total cpu time spent up to now is 115.4 secs total energy = -1535.51587373 Ry Harris-Foulkes estimate = -1722.80216090 Ry estimated scf accuracy < 210705.97455704 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.40E-04, avg # of iterations = 11.3 total cpu time spent up to now is 162.1 secs total energy = -1679.01466559 Ry Harris-Foulkes estimate = -1678.71380291 Ry estimated scf accuracy < 0.60001682 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.7 total cpu time spent up to now is 187.3 secs total energy = -1678.23411545 Ry Harris-Foulkes estimate = -1679.59878015 Ry estimated scf accuracy < 186.88226511 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 3.2 total cpu time spent up to now is 209.9 secs total energy = -1679.12505949 Ry Harris-Foulkes estimate = -1679.33571209 Ry estimated scf accuracy < 15.68083801 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 229.7 secs total energy = -1679.25323478 Ry Harris-Foulkes estimate = -1679.25981448 Ry estimated scf accuracy < 0.39677939 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 248.1 secs total energy = -1679.19197893 Ry Harris-Foulkes estimate = -1679.32190922 Ry estimated scf accuracy < 7.17729976 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 267.2 secs total energy = -1679.25912979 Ry Harris-Foulkes estimate = -1679.25963147 Ry estimated scf accuracy < 0.32729139 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 283.6 secs total energy = -1679.25873028 Ry Harris-Foulkes estimate = -1679.25950010 Ry estimated scf accuracy < 0.31699465 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 299.9 secs total energy = -1679.25747154 Ry Harris-Foulkes estimate = -1679.26099557 Ry estimated scf accuracy < 0.46071142 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 316.4 secs total energy = -1679.24195438 Ry Harris-Foulkes estimate = -1679.25904171 Ry estimated scf accuracy < 0.27151844 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 339.5 secs total energy = -1678.80066005 Ry Harris-Foulkes estimate = -1679.54553104 Ry estimated scf accuracy < 58.87761985 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 361.8 secs total energy = -1679.23533234 Ry Harris-Foulkes estimate = -1679.27081160 Ry estimated scf accuracy < 1.31134726 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 381.9 secs total energy = -1679.19880121 Ry Harris-Foulkes estimate = -1679.30358092 Ry estimated scf accuracy < 5.87980652 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 401.4 secs total energy = -1679.25296153 Ry Harris-Foulkes estimate = -1679.25946412 Ry estimated scf accuracy < 0.30328449 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 419.0 secs total energy = -1679.25623354 Ry Harris-Foulkes estimate = -1679.25636388 Ry estimated scf accuracy < 0.00519529 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 12.3 total cpu time spent up to now is 449.7 secs total energy = -1679.25586927 Ry Harris-Foulkes estimate = -1679.25680309 Ry estimated scf accuracy < 0.04462384 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 2.0 total cpu time spent up to now is 468.0 secs total energy = -1679.25631795 Ry Harris-Foulkes estimate = -1679.25634922 Ry estimated scf accuracy < 0.00202869 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 484.4 secs total energy = -1679.25632420 Ry Harris-Foulkes estimate = -1679.25633207 Ry estimated scf accuracy < 0.00029942 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 502.4 secs total energy = -1679.25632302 Ry Harris-Foulkes estimate = -1679.25633565 Ry estimated scf accuracy < 0.00051373 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 520.1 secs total energy = -1679.25632826 Ry Harris-Foulkes estimate = -1679.25632996 Ry estimated scf accuracy < 0.00005063 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 537.9 secs total energy = -1679.25632691 Ry Harris-Foulkes estimate = -1679.25633047 Ry estimated scf accuracy < 0.00004794 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 557.5 secs total energy = -1679.25631990 Ry Harris-Foulkes estimate = -1679.25633917 Ry estimated scf accuracy < 0.00089084 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 576.3 secs total energy = -1679.25632655 Ry Harris-Foulkes estimate = -1679.25633224 Ry estimated scf accuracy < 0.00024891 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 594.6 secs total energy = -1679.25632526 Ry Harris-Foulkes estimate = -1679.25633370 Ry estimated scf accuracy < 0.00040803 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 612.7 secs total energy = -1679.25632943 Ry Harris-Foulkes estimate = -1679.25632949 Ry estimated scf accuracy < 0.00000060 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 631.7 secs total energy = -1679.25632941 Ry Harris-Foulkes estimate = -1679.25632951 Ry estimated scf accuracy < 0.00000351 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 650.0 secs total energy = -1679.25632945 Ry Harris-Foulkes estimate = -1679.25632948 Ry estimated scf accuracy < 0.00000057 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 1.3 total cpu time spent up to now is 666.8 secs total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 688.2 secs total energy = -1679.25632943 Ry Harris-Foulkes estimate = -1679.25632950 Ry estimated scf accuracy < 0.00000326 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 3.0 total cpu time spent up to now is 709.0 secs total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 0.00000018 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 727.3 secs total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 0.00000009 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 745.1 secs total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 763.4 secs total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 0.00000011 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 781.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28539 PWs) bands (ev): -8.6531 -8.6531 -8.5632 -8.5632 -8.5169 -8.5169 -8.5118 -8.5118 -8.4976 -8.4976 -8.4938 -8.4938 -8.4614 -8.4614 -8.4593 -8.4593 -6.4360 -6.4360 -6.4325 -6.4325 -6.0054 -6.0054 -6.0029 -6.0029 -5.9969 -5.9969 -5.9964 -5.9964 -5.9923 -5.9923 -5.9908 -5.9908 -5.9876 -5.9876 -5.9866 -5.9866 -5.9863 -5.9863 -5.9855 -5.9855 -5.9819 -5.9819 -5.9815 -5.9815 -5.9740 -5.9740 -5.9730 -5.9730 -5.9703 -5.9703 -5.9656 -5.9656 -5.9633 -5.9633 -5.9560 -5.9560 -5.9501 -5.9501 -5.9383 -5.9383 -5.9321 -5.9321 -5.9093 -5.9093 -5.5155 -5.5155 -5.4645 -5.4645 -3.8736 -3.8736 -3.8663 -3.8663 -3.8617 -3.8617 -3.8524 -3.8524 -3.8457 -3.8457 -3.8432 -3.8432 -3.8418 -3.8418 -3.8389 -3.8389 -3.8372 -3.8372 -3.8260 -3.8260 -3.8248 -3.8248 -3.8232 -3.8232 -3.8220 -3.8220 -3.8199 -3.8199 -3.8123 -3.8123 -3.8082 -3.8082 -3.8079 -3.8079 -3.8031 -3.8031 -3.7937 -3.7937 -3.7871 -3.7871 -3.7852 -3.7852 -3.7829 -3.7829 -3.7758 -3.7758 -3.7743 -3.7743 -3.7695 -3.7695 -3.7675 -3.7675 -3.7627 -3.7627 -3.7552 -3.7552 -3.7533 -3.7533 -3.7385 -3.7385 -3.7343 -3.7343 -3.7278 -3.7278 -3.7162 -3.7162 -3.7114 -3.7114 -3.5705 -3.5705 -3.5201 -3.5201 -0.1922 -0.1922 0.0785 0.0785 0.1586 0.1586 0.2016 0.2016 0.2299 0.2299 0.4031 0.4031 0.6261 0.6261 0.7146 0.7146 0.8130 0.8130 0.8270 0.8270 0.9972 0.9972 1.2499 1.2499 2.3745 2.3745 2.4053 2.4053 2.5546 2.5546 2.6603 2.6603 2.7599 2.7599 2.7752 2.7752 2.8929 2.8929 3.1728 3.1728 3.3277 3.3277 3.3989 3.3989 3.4625 3.4625 3.5365 3.5365 3.5787 3.5787 3.6487 3.6487 3.6816 3.6816 3.7075 3.7075 3.7373 3.7373 3.9130 3.9130 4.2883 4.2883 4.3316 4.3316 4.4096 4.4096 4.4813 4.4813 4.5776 4.5776 4.7311 4.7311 4.7898 4.7898 4.9773 4.9773 4.9927 4.9927 5.0191 5.0191 5.1347 5.1347 5.6903 5.6903 7.0482 7.0482 7.1441 7.1441 7.4902 7.4902 7.7453 7.7453 8.0969 8.0969 8.1313 8.1313 8.1966 8.1966 8.3278 8.3278 8.3493 8.3493 8.9496 8.9496 9.0152 9.0152 9.0958 9.0958 9.1298 9.1298 9.2141 9.2141 9.5268 9.5268 9.7598 9.7598 9.7614 9.7614 10.0241 10.0241 10.0254 10.0254 10.0964 10.0964 10.3169 10.3169 10.3447 10.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3116 ( 28644 PWs) bands (ev): -8.6311 -8.6311 -8.5862 -8.5862 -8.5156 -8.5156 -8.5131 -8.5131 -8.4881 -8.4881 -8.4858 -8.4858 -8.4696 -8.4696 -8.4690 -8.4690 -6.4213 -6.4213 -6.4197 -6.4197 -6.0032 -6.0032 -6.0019 -6.0019 -6.0001 -6.0001 -5.9975 -5.9975 -5.9969 -5.9969 -5.9955 -5.9955 -5.9897 -5.9897 -5.9893 -5.9893 -5.9884 -5.9884 -5.9870 -5.9870 -5.9841 -5.9841 -5.9817 -5.9817 -5.9722 -5.9722 -5.9698 -5.9698 -5.9695 -5.9695 -5.9641 -5.9641 -5.9632 -5.9632 -5.9474 -5.9474 -5.9462 -5.9462 -5.9429 -5.9429 -5.9371 -5.9371 -5.9204 -5.9204 -5.5094 -5.5094 -5.4840 -5.4840 -3.8969 -3.8969 -3.8860 -3.8860 -3.8625 -3.8625 -3.8523 -3.8523 -3.8489 -3.8489 -3.8433 -3.8433 -3.8408 -3.8408 -3.8361 -3.8361 -3.8350 -3.8350 -3.8330 -3.8330 -3.8241 -3.8241 -3.8214 -3.8214 -3.8210 -3.8210 -3.8186 -3.8186 -3.8125 -3.8125 -3.8123 -3.8123 -3.8095 -3.8095 -3.8044 -3.8044 -3.7995 -3.7995 -3.7873 -3.7873 -3.7793 -3.7793 -3.7744 -3.7744 -3.7707 -3.7707 -3.7699 -3.7699 -3.7622 -3.7622 -3.7597 -3.7597 -3.7565 -3.7565 -3.7529 -3.7529 -3.7493 -3.7493 -3.7464 -3.7464 -3.7428 -3.7428 -3.7326 -3.7326 -3.7276 -3.7276 -3.7238 -3.7238 -3.5341 -3.5341 -3.5114 -3.5114 -0.1771 -0.1771 -0.1068 -0.1068 0.3013 0.3013 0.3283 0.3283 0.3329 0.3329 0.3570 0.3570 0.6275 0.6275 0.6469 0.6469 0.6670 0.6670 0.6873 0.6873 1.1616 1.1616 1.2564 1.2564 2.4900 2.4900 2.5850 2.5850 2.6118 2.6118 2.7859 2.7859 2.7956 2.7956 3.1364 3.1364 3.1587 3.1587 3.2195 3.2195 3.3171 3.3171 3.4152 3.4152 3.4669 3.4669 3.4965 3.4965 3.5940 3.5940 3.6148 3.6148 3.6858 3.6858 3.6915 3.6915 3.7663 3.7663 3.8310 3.8310 4.1263 4.1263 4.1349 4.1349 4.1455 4.1455 4.2208 4.2208 4.2306 4.2306 4.6139 4.6139 4.6563 4.6563 4.8396 4.8396 4.8688 4.8688 4.9552 4.9552 4.9689 4.9689 5.0110 5.0110 7.5909 7.5909 7.6790 7.6790 7.8443 7.8443 7.9691 7.9691 8.1847 8.1847 8.3006 8.3006 8.4629 8.4629 8.6563 8.6563 8.6893 8.6893 8.8408 8.8408 9.1450 9.1450 9.2543 9.2543 9.3686 9.3686 9.4639 9.4639 9.6209 9.6209 9.7276 9.7276 9.8169 9.8169 9.9440 9.9440 9.9946 9.9946 10.1074 10.1074 10.1131 10.1131 10.2180 10.2181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 28601 PWs) bands (ev): -8.6212 -8.6212 -8.5547 -8.5547 -8.5459 -8.5459 -8.5179 -8.5179 -8.4945 -8.4945 -8.4925 -8.4925 -8.4677 -8.4677 -8.4651 -8.4651 -6.4351 -6.4351 -6.4334 -6.4334 -6.0020 -6.0020 -6.0013 -6.0013 -5.9980 -5.9980 -5.9949 -5.9949 -5.9934 -5.9934 -5.9899 -5.9899 -5.9887 -5.9887 -5.9871 -5.9871 -5.9854 -5.9854 -5.9837 -5.9837 -5.9808 -5.9808 -5.9802 -5.9802 -5.9777 -5.9777 -5.9755 -5.9755 -5.9678 -5.9678 -5.9654 -5.9654 -5.9622 -5.9622 -5.9585 -5.9585 -5.9491 -5.9491 -5.9402 -5.9402 -5.9312 -5.9312 -5.9192 -5.9192 -5.4982 -5.4982 -5.4729 -5.4729 -3.8713 -3.8713 -3.8608 -3.8608 -3.8548 -3.8548 -3.8543 -3.8543 -3.8503 -3.8503 -3.8442 -3.8442 -3.8435 -3.8435 -3.8357 -3.8357 -3.8312 -3.8312 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5.2265 5.4857 5.4857 7.3560 7.3560 7.5020 7.5020 7.5901 7.5901 7.6472 7.6472 8.0219 8.0219 8.1390 8.1390 8.3451 8.3451 8.5224 8.5224 8.6846 8.6846 8.9013 8.9013 9.0374 9.0374 9.0847 9.0847 9.2249 9.2249 9.3783 9.3783 9.5489 9.5489 9.7372 9.7372 9.8947 9.8947 10.0244 10.0244 10.0672 10.0672 10.1667 10.1667 10.2452 10.2452 10.4143 10.4143 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3116 ( 28613 PWs) bands (ev): -8.6028 -8.6028 -8.5658 -8.5658 -8.5441 -8.5441 -8.5263 -8.5263 -8.4883 -8.4883 -8.4865 -8.4865 -8.4747 -8.4747 -8.4718 -8.4718 -6.4210 -6.4210 -6.4201 -6.4201 -6.0025 -6.0025 -6.0017 -6.0017 -5.9992 -5.9992 -5.9977 -5.9977 -5.9964 -5.9964 -5.9936 -5.9936 -5.9922 -5.9922 -5.9901 -5.9901 -5.9878 -5.9878 -5.9851 -5.9851 -5.9833 -5.9833 -5.9775 -5.9775 -5.9749 -5.9749 -5.9703 -5.9703 -5.9668 -5.9668 -5.9638 -5.9638 -5.9613 -5.9613 -5.9548 -5.9548 -5.9503 -5.9503 -5.9442 -5.9442 -5.9368 -5.9368 -5.9236 -5.9236 -5.4996 -5.4996 -5.4848 -5.4848 -3.8943 -3.8943 -3.8868 -3.8868 -3.8606 -3.8606 -3.8507 -3.8507 -3.8478 -3.8478 -3.8459 -3.8459 -3.8417 -3.8417 -3.8381 -3.8381 -3.8368 -3.8368 -3.8324 -3.8324 -3.8274 -3.8274 -3.8216 -3.8216 -3.8190 -3.8190 -3.8170 -3.8170 -3.8131 -3.8131 -3.8089 -3.8089 -3.8034 -3.8034 -3.8003 -3.8003 -3.7955 -3.7955 -3.7895 -3.7895 -3.7863 -3.7863 -3.7808 -3.7808 -3.7759 -3.7759 -3.7692 -3.7692 -3.7640 -3.7640 -3.7613 -3.7613 -3.7583 -3.7583 -3.7508 -3.7508 -3.7459 -3.7459 -3.7417 -3.7417 -3.7402 -3.7402 -3.7351 -3.7351 -3.7284 -3.7284 -3.7255 -3.7255 -3.5345 -3.5345 -3.5147 -3.5147 -0.1882 -0.1882 -0.1363 -0.1363 0.1109 0.1109 0.1200 0.1200 0.3827 0.3827 0.5039 0.5039 0.5467 0.5467 0.6781 0.6781 0.8725 0.8725 0.9356 0.9356 1.1397 1.1397 1.2731 1.2731 2.6127 2.6127 2.7267 2.7267 2.7729 2.7729 2.8634 2.8634 2.9047 2.9047 2.9930 2.9930 3.1103 3.1103 3.1475 3.1475 3.1887 3.1887 3.3031 3.3031 3.3657 3.3657 3.4533 3.4533 3.5012 3.5012 3.5283 3.5283 3.6655 3.6655 3.7430 3.7430 3.8212 3.8212 3.9610 3.9610 4.0211 4.0211 4.1295 4.1295 4.1766 4.1766 4.1906 4.1906 4.2622 4.2622 4.3955 4.3955 4.6494 4.6494 4.7171 4.7171 4.8174 4.8174 4.8940 4.8940 4.9526 4.9526 4.9712 4.9712 7.5924 7.5924 7.6901 7.6901 7.9066 7.9066 8.1474 8.1474 8.2768 8.2768 8.3935 8.3935 8.5979 8.5979 8.7053 8.7053 8.7994 8.7994 8.9568 8.9568 9.0561 9.0561 9.1734 9.1734 9.3547 9.3547 9.4264 9.4264 9.5146 9.5146 9.7520 9.7520 9.8505 9.8505 9.9350 9.9350 10.0721 10.0721 10.1681 10.1681 10.2757 10.2757 10.3796 10.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 28566 PWs) bands (ev): -8.5953 -8.5953 -8.5532 -8.5532 -8.5323 -8.5323 -8.5158 -8.5158 -8.5145 -8.5145 -8.5007 -8.5007 -8.4765 -8.4765 -8.4726 -8.4726 -6.4348 -6.4348 -6.4339 -6.4339 -6.0020 -6.0020 -6.0008 -6.0008 -5.9982 -5.9982 -5.9964 -5.9964 -5.9921 -5.9921 -5.9886 -5.9886 -5.9871 -5.9871 -5.9859 -5.9859 -5.9854 -5.9854 -5.9836 -5.9836 -5.9815 -5.9815 -5.9793 -5.9793 -5.9782 -5.9782 -5.9742 -5.9742 -5.9684 -5.9684 -5.9631 -5.9631 -5.9603 -5.9603 -5.9590 -5.9590 -5.9545 -5.9545 -5.9440 -5.9440 -5.9324 -5.9324 -5.9239 -5.9239 -5.4871 -5.4871 -5.4746 -5.4746 -3.8740 -3.8740 -3.8643 -3.8643 -3.8594 -3.8594 -3.8538 -3.8538 -3.8466 -3.8466 -3.8433 -3.8433 -3.8414 -3.8414 -3.8399 -3.8399 -3.8335 -3.8335 -3.8245 -3.8245 -3.8236 -3.8236 -3.8201 -3.8201 -3.8184 -3.8184 -3.8152 -3.8152 -3.8105 -3.8105 -3.8091 -3.8091 -3.8053 -3.8053 -3.8027 -3.8027 -3.7994 -3.7994 -3.7963 -3.7963 -3.7923 -3.7923 -3.7876 -3.7876 -3.7855 -3.7855 -3.7772 -3.7772 -3.7672 -3.7672 -3.7607 -3.7607 -3.7540 -3.7540 -3.7495 -3.7495 -3.7466 -3.7466 -3.7415 -3.7415 -3.7339 -3.7339 -3.7293 -3.7293 -3.7227 -3.7227 -3.7194 -3.7194 -3.5537 -3.5537 -3.5412 -3.5412 -0.1225 -0.1225 0.0457 0.0457 0.1352 0.1352 0.1575 0.1575 0.2448 0.2448 0.2657 0.2657 0.2957 0.2957 0.3903 0.3903 0.9286 0.9286 1.0781 1.0781 1.5050 1.5050 1.5391 1.5391 2.5667 2.5667 2.6279 2.6279 2.6842 2.6842 2.8240 2.8240 2.9170 2.9170 2.9856 2.9856 3.0937 3.0937 3.1160 3.1160 3.2078 3.2078 3.3325 3.3325 3.4021 3.4021 3.4876 3.4876 3.5255 3.5255 3.5420 3.5420 3.5903 3.5903 3.6425 3.6425 3.7577 3.7577 3.8574 3.8574 3.8681 3.8681 3.9731 3.9731 4.0472 4.0472 4.2586 4.2586 4.3821 4.3821 4.4537 4.4537 4.7848 4.7848 4.8400 4.8400 4.8881 4.8881 4.9386 4.9386 5.2790 5.2790 5.4153 5.4153 7.3848 7.3848 7.5262 7.5262 7.7314 7.7314 7.8799 7.8799 8.2112 8.2112 8.2444 8.2444 8.2711 8.2711 8.5040 8.5040 8.7215 8.7215 8.8888 8.8888 9.0716 9.0716 9.1166 9.1166 9.4546 9.4546 9.5313 9.5313 9.6254 9.6254 9.6401 9.6401 9.7198 9.7198 9.9673 9.9673 10.0086 10.0086 10.1365 10.1365 10.3481 10.3481 10.3582 10.3582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3116 ( 28587 PWs) bands (ev): -8.5800 -8.5800 -8.5491 -8.5491 -8.5436 -8.5436 -8.5252 -8.5252 -8.5061 -8.5061 -8.4988 -8.4988 -8.4809 -8.4809 -8.4776 -8.4776 -6.4209 -6.4209 -6.4204 -6.4204 -6.0024 -6.0024 -6.0021 -6.0021 -5.9992 -5.9992 -5.9983 -5.9983 -5.9969 -5.9969 -5.9946 -5.9946 -5.9915 -5.9915 -5.9898 -5.9898 -5.9850 -5.9850 -5.9845 -5.9845 -5.9819 -5.9819 -5.9792 -5.9792 -5.9725 -5.9725 -5.9702 -5.9702 -5.9665 -5.9665 -5.9641 -5.9641 -5.9592 -5.9592 -5.9565 -5.9565 -5.9529 -5.9529 -5.9478 -5.9478 -5.9368 -5.9368 -5.9295 -5.9295 -5.4916 -5.4916 -5.4830 -5.4830 -3.8941 -3.8941 -3.8900 -3.8900 -3.8576 -3.8576 -3.8534 -3.8534 -3.8479 -3.8479 -3.8451 -3.8451 -3.8435 -3.8435 -3.8397 -3.8397 -3.8365 -3.8365 -3.8349 -3.8349 -3.8311 -3.8311 -3.8256 -3.8256 -3.8198 -3.8198 -3.8107 -3.8107 -3.8086 -3.8086 -3.8061 -3.8061 -3.8011 -3.8011 -3.7976 -3.7976 -3.7920 -3.7920 -3.7871 -3.7871 -3.7841 -3.7841 -3.7818 -3.7818 -3.7779 -3.7779 -3.7739 -3.7739 -3.7697 -3.7697 -3.7686 -3.7686 -3.7600 -3.7600 -3.7513 -3.7513 -3.7458 -3.7458 -3.7433 -3.7433 -3.7383 -3.7383 -3.7369 -3.7369 -3.7241 -3.7241 -3.7206 -3.7206 -3.5311 -3.5311 -3.5189 -3.5189 -0.1832 -0.1832 -0.1464 -0.1464 0.0882 0.0882 0.1310 0.1310 0.1587 0.1587 0.1679 0.1679 0.7786 0.7786 0.8086 0.8086 1.1233 1.1233 1.1362 1.1362 1.3067 1.3067 1.4134 1.4134 2.5468 2.5468 2.6381 2.6381 2.6860 2.6860 2.7248 2.7248 2.7940 2.7940 2.9351 2.9351 2.9809 2.9809 3.0120 3.0120 3.0817 3.0817 3.1504 3.1504 3.3532 3.3532 3.4604 3.4604 3.5934 3.5934 3.6266 3.6266 3.6848 3.6848 3.7996 3.7996 3.8855 3.8855 3.9450 3.9450 4.0517 4.0517 4.1192 4.1192 4.2126 4.2126 4.2568 4.2568 4.3636 4.3636 4.4258 4.4258 4.6410 4.6410 4.6861 4.6861 4.7914 4.7914 4.8413 4.8413 4.9244 4.9244 4.9439 4.9439 7.5882 7.5882 7.6991 7.6991 7.9006 7.9006 7.9905 7.9905 8.2590 8.2590 8.3803 8.3803 8.5578 8.5578 8.7174 8.7174 8.9053 8.9053 8.9702 8.9702 9.0973 9.0973 9.2324 9.2324 9.3584 9.3584 9.4819 9.4819 9.6695 9.6695 9.7403 9.7403 9.8952 9.8952 10.0013 10.0013 10.0717 10.0717 10.1866 10.1866 10.2725 10.2725 10.4093 10.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2586 ev ! total energy = -1679.25632946 Ry Harris-Foulkes estimate = -1679.25632947 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.07747562 Ry hartree contribution = 357.96280042 Ry xc contribution = -465.58491566 Ry ewald contribution = -1136.55673860 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file Tl6SBr4.save init_run : 11.20s CPU 8.09s WALL ( 1 calls) electrons : 1011.86s CPU 768.73s WALL ( 1 calls) Called by init_run: wfcinit : 8.42s CPU 6.31s WALL ( 1 calls) potinit : 0.28s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 743.06s CPU 622.31s WALL ( 37 calls) sum_band : 226.47s CPU 121.44s WALL ( 37 calls) v_of_rho : 1.16s CPU 0.59s WALL ( 37 calls) v_h : 0.10s CPU 0.05s WALL ( 37 calls) v_xc : 1.06s CPU 0.54s WALL ( 37 calls) newd : 38.94s CPU 23.02s WALL ( 37 calls) mix_rho : 1.60s CPU 0.82s WALL ( 37 calls) Called by c_bands: init_us_2 : 4.48s CPU 2.34s WALL ( 450 calls) cegterg : 685.51s CPU 592.33s WALL ( 222 calls) Called by sum_band: sum_band:bec : 15.40s CPU 7.81s WALL ( 222 calls) addusdens : 22.86s CPU 15.81s WALL ( 37 calls) Called by *egterg: h_psi : 400.24s CPU 312.06s WALL ( 869 calls) s_psi : 51.98s CPU 51.92s WALL ( 869 calls) g_psi : 1.17s CPU 1.26s WALL ( 641 calls) cdiaghg : 107.11s CPU 108.72s WALL ( 857 calls) cegterg:over : 40.14s CPU 40.05s WALL ( 641 calls) cegterg:upda : 32.43s CPU 33.02s WALL ( 641 calls) cegterg:last : 18.06s CPU 18.09s WALL ( 228 calls) cdiaghg:chol : 7.38s CPU 7.43s WALL ( 857 calls) cdiaghg:inve : 5.42s CPU 5.61s WALL ( 857 calls) cdiaghg:para : 11.05s CPU 11.20s WALL ( 1714 calls) Called by h_psi: h_psi:vloc : 303.46s CPU 216.06s WALL ( 869 calls) h_psi:vnl : 93.12s CPU 93.17s WALL ( 869 calls) add_vuspsi : 47.26s CPU 47.28s WALL ( 869 calls) General routines calbec : 103.89s CPU 75.42s WALL ( 1091 calls) fft : 4.37s CPU 2.20s WALL ( 1141 calls) ffts : 0.61s CPU 0.35s WALL ( 296 calls) fftw : 400.14s CPU 260.59s WALL ( 675284 calls) interpolate : 1.45s CPU 0.76s WALL ( 296 calls) Parallel routines fft_scatter : 111.12s CPU 88.14s WALL ( 676721 calls) PWSCF : 17m11.46s CPU 13m10.08s WALL This run was terminated on: 19:19:30 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=