Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:22:11 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 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 125 103 27 6919 5143 709 Max 126 104 28 6924 5172 716 Sum 4509 3713 989 249119 185683 25595 bravais-lattice index = 14 lattice parameter (alat) = 15.9361 a.u. unit-cell volume = 4401.7437 (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 = 46.0000 Ry charge density cutoff = 224.0000 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)= 15.936059 celldm(2)= 1.000000 celldm(3)= 1.087632 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 1.087632 ) 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 0.919429 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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) Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 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 0.3064762), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3064762), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3064762), 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: 249119 G-vectors FFT dimensions: ( 75, 75, 90) Smooth grid: 185683 G-vectors FFT dimensions: ( 72, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.28 Mb ( 1290, 268) NL pseudopotentials 7.36 Mb ( 645, 748) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.05 Mb ( 6922) G-vector shells 0.03 Mb ( 3437) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.10 Mb ( 1290, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 6.12 Mb ( 748, 2, 268) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 223.97609, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 5.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs total energy = -1717.04263504 Ry Harris-Foulkes estimate = -1718.01186252 Ry estimated scf accuracy < 1.26253106 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 3.7 total cpu time spent up to now is 67.7 secs total energy = -1716.79213138 Ry Harris-Foulkes estimate = -1718.05082458 Ry estimated scf accuracy < 4.26269675 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 6.749E-02 0.000E+00 total cpu time spent up to now is 106.6 secs total energy = -1570.33949050 Ry Harris-Foulkes estimate = -1778.53247204 Ry estimated scf accuracy < 219936.95906131 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 11.0 negative rho (up, down): 1.481E-05 0.000E+00 total cpu time spent up to now is 149.5 secs total energy = -1717.09138276 Ry Harris-Foulkes estimate = -1717.41820447 Ry estimated scf accuracy < 7.76976524 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 167.1 secs total energy = -1717.48232005 Ry Harris-Foulkes estimate = -1717.41229904 Ry estimated scf accuracy < 5.95669835 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 185.3 secs total energy = -1717.60125507 Ry Harris-Foulkes estimate = -1717.56442139 Ry estimated scf accuracy < 0.35847421 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 202.7 secs total energy = -1717.58217700 Ry Harris-Foulkes estimate = -1717.65246769 Ry estimated scf accuracy < 3.95800476 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 219.8 secs total energy = -1717.62032183 Ry Harris-Foulkes estimate = -1717.62076266 Ry estimated scf accuracy < 0.23577590 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 236.4 secs total energy = -1717.61290873 Ry Harris-Foulkes estimate = -1717.62896003 Ry estimated scf accuracy < 1.03862359 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 253.0 secs total energy = -1717.62068056 Ry Harris-Foulkes estimate = -1717.62101668 Ry estimated scf accuracy < 0.23880381 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 268.3 secs total energy = -1717.62016172 Ry Harris-Foulkes estimate = -1717.62135807 Ry estimated scf accuracy < 0.27418735 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 283.6 secs total energy = -1717.59344314 Ry Harris-Foulkes estimate = -1717.62079157 Ry estimated scf accuracy < 0.21699410 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-05, avg # of iterations = 3.7 total cpu time spent up to now is 303.4 secs total energy = -1717.53996484 Ry Harris-Foulkes estimate = -1717.69248680 Ry estimated scf accuracy < 7.38231755 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-05, avg # of iterations = 3.8 total cpu time spent up to now is 323.5 secs total energy = -1717.56005411 Ry Harris-Foulkes estimate = -1717.67285618 Ry estimated scf accuracy < 6.09829262 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-05, avg # of iterations = 2.0 total cpu time spent up to now is 340.9 secs total energy = -1717.61707680 Ry Harris-Foulkes estimate = -1717.61951510 Ry estimated scf accuracy < 0.11411059 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 357.1 secs total energy = -1717.61847834 Ry Harris-Foulkes estimate = -1717.61865425 Ry estimated scf accuracy < 0.00275593 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 8.8 total cpu time spent up to now is 382.5 secs total energy = -1717.61852716 Ry Harris-Foulkes estimate = -1717.61870375 Ry estimated scf accuracy < 0.00755191 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-06, avg # of iterations = 2.0 total cpu time spent up to now is 399.1 secs total energy = -1717.61861419 Ry Harris-Foulkes estimate = -1717.61861906 Ry estimated scf accuracy < 0.00015004 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 415.5 secs total energy = -1717.61861535 Ry Harris-Foulkes estimate = -1717.61862046 Ry estimated scf accuracy < 0.00005023 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 433.1 secs total energy = -1717.61861103 Ry Harris-Foulkes estimate = -1717.61862601 Ry estimated scf accuracy < 0.00068215 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 450.3 secs total energy = -1717.61861741 Ry Harris-Foulkes estimate = -1717.61861943 Ry estimated scf accuracy < 0.00002749 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 467.8 secs total energy = -1717.61861379 Ry Harris-Foulkes estimate = -1717.61862353 Ry estimated scf accuracy < 0.00041727 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 485.9 secs total energy = -1717.61861311 Ry Harris-Foulkes estimate = -1717.61862488 Ry estimated scf accuracy < 0.00046451 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 503.4 secs total energy = -1717.61861905 Ry Harris-Foulkes estimate = -1717.61861905 Ry estimated scf accuracy < 0.00000147 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 521.0 secs total energy = -1717.61861883 Ry Harris-Foulkes estimate = -1717.61861937 Ry estimated scf accuracy < 0.00002656 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 538.3 secs total energy = -1717.61861908 Ry Harris-Foulkes estimate = -1717.61861911 Ry estimated scf accuracy < 0.00000036 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.2 total cpu time spent up to now is 556.2 secs total energy = -1717.61861892 Ry Harris-Foulkes estimate = -1717.61861924 Ry estimated scf accuracy < 0.00001208 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 576.4 secs total energy = -1717.61861855 Ry Harris-Foulkes estimate = -1717.61861966 Ry estimated scf accuracy < 0.00005292 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 596.6 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861911 Ry estimated scf accuracy < 0.00000007 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 613.6 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861910 Ry estimated scf accuracy < 0.00000007 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 631.0 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861911 Ry estimated scf accuracy < 0.00000049 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 648.3 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861911 Ry estimated scf accuracy < 0.00000040 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 2.0 total cpu time spent up to now is 665.4 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861910 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 681.8 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861910 Ry estimated scf accuracy < 0.00000003 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 699.2 secs total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861911 Ry estimated scf accuracy < 0.00000051 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 716.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23225 PWs) bands (ev): -8.5659 -8.5659 -8.4786 -8.4786 -8.4262 -8.4262 -8.4254 -8.4254 -8.4088 -8.4088 -8.4048 -8.4048 -8.3777 -8.3777 -8.3757 -8.3757 -6.3743 -6.3743 -6.3671 -6.3671 -5.8159 -5.8159 -5.8059 -5.8059 -5.8020 -5.8020 -5.7982 -5.7982 -5.7978 -5.7978 -5.7931 -5.7931 -5.7916 -5.7916 -5.7916 -5.7916 -5.7816 -5.7816 -5.7777 -5.7777 -5.7765 -5.7765 -5.7732 -5.7732 -5.7691 -5.7691 -5.7595 -5.7595 -5.7551 -5.7551 -5.7543 -5.7543 -5.7472 -5.7472 -5.7432 -5.7432 -5.7316 -5.7316 -5.7192 -5.7192 -5.7109 -5.7109 -5.6866 -5.6866 -5.3457 -5.3457 -5.2897 -5.2897 -3.6967 -3.6967 -3.6755 -3.6755 -3.6730 -3.6730 -3.6688 -3.6688 -3.6660 -3.6660 -3.6475 -3.6475 -3.6422 -3.6422 -3.6409 -3.6409 -3.6341 -3.6341 -3.6323 -3.6323 -3.6309 -3.6309 -3.6217 -3.6217 -3.6118 -3.6118 -3.6076 -3.6076 -3.6010 -3.6010 -3.5932 -3.5932 -3.5919 -3.5919 -3.5862 -3.5862 -3.5812 -3.5812 -3.5773 -3.5773 -3.5768 -3.5768 -3.5749 -3.5749 -3.5669 -3.5669 -3.5649 -3.5649 -3.5621 -3.5621 -3.5615 -3.5615 -3.5533 -3.5533 -3.5523 -3.5523 -3.5288 -3.5288 -3.5191 -3.5191 -3.5030 -3.5030 -3.4971 -3.4971 -3.4838 -3.4838 -3.4814 -3.4814 -3.3378 -3.3378 -3.2915 -3.2915 -0.1407 -0.1407 0.2501 0.2501 0.3380 0.3380 0.4413 0.4413 0.4442 0.4442 0.6996 0.6996 0.7062 0.7062 0.9021 0.9021 0.9955 0.9955 1.0101 1.0101 1.2142 1.2142 1.5324 1.5324 2.4613 2.4613 2.5385 2.5385 2.5698 2.5698 2.6878 2.6878 2.8172 2.8172 2.8359 2.8359 2.9261 2.9261 3.2946 3.2946 3.3481 3.3481 3.3945 3.3945 3.4115 3.4115 3.4329 3.4329 3.5268 3.5268 3.5379 3.5379 3.5381 3.5381 3.6049 3.6049 3.6063 3.6063 3.6774 3.6774 4.2063 4.2063 4.2229 4.2229 4.2606 4.2606 4.4548 4.4548 4.4814 4.4814 4.8565 4.8565 4.8608 4.8608 4.8852 4.8852 5.2240 5.2240 5.2273 5.2273 5.4187 5.4187 5.8991 5.8991 7.2855 7.2855 7.4597 7.4597 7.7867 7.7867 8.1331 8.1331 8.3881 8.3881 8.4826 8.4826 8.5295 8.5295 8.5671 8.5671 8.7680 8.7680 9.1884 9.1884 9.2292 9.2292 9.2785 9.2785 9.5190 9.5190 9.6035 9.6035 9.6217 9.6217 10.1215 10.1215 10.2017 10.2017 10.3370 10.3370 10.3634 10.3634 10.3968 10.3968 10.6054 10.6054 10.7480 10.7480 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 0.3065 ( 23198 PWs) bands (ev): -8.5445 -8.5445 -8.5009 -8.5009 -8.4260 -8.4260 -8.4256 -8.4256 -8.4006 -8.4006 -8.3980 -8.3980 -8.3845 -8.3845 -8.3840 -8.3840 -6.3576 -6.3576 -6.3541 -6.3541 -5.8125 -5.8125 -5.8079 -5.8079 -5.8005 -5.8005 -5.7982 -5.7982 -5.7951 -5.7951 -5.7932 -5.7932 -5.7922 -5.7922 -5.7918 -5.7918 -5.7807 -5.7807 -5.7778 -5.7778 -5.7772 -5.7772 -5.7743 -5.7743 -5.7692 -5.7692 -5.7592 -5.7592 -5.7587 -5.7587 -5.7502 -5.7502 -5.7478 -5.7478 -5.7468 -5.7468 -5.7392 -5.7392 -5.7314 -5.7314 -5.7066 -5.7066 -5.6942 -5.6942 -5.3403 -5.3403 -5.3125 -5.3125 -3.7086 -3.7086 -3.6942 -3.6942 -3.6739 -3.6739 -3.6708 -3.6708 -3.6533 -3.6533 -3.6454 -3.6454 -3.6420 -3.6420 -3.6408 -3.6408 -3.6348 -3.6348 -3.6289 -3.6289 -3.6273 -3.6273 -3.6243 -3.6243 -3.6203 -3.6203 -3.6123 -3.6123 -3.6061 -3.6061 -3.6047 -3.6047 -3.5964 -3.5964 -3.5940 -3.5940 -3.5861 -3.5861 -3.5838 -3.5838 -3.5811 -3.5811 -3.5733 -3.5733 -3.5694 -3.5694 -3.5611 -3.5611 -3.5593 -3.5593 -3.5409 -3.5409 -3.5398 -3.5398 -3.5341 -3.5341 -3.5323 -3.5323 -3.5234 -3.5234 -3.5176 -3.5176 -3.5046 -3.5046 -3.4950 -3.4950 -3.4923 -3.4923 -3.2923 -3.2923 -3.2724 -3.2724 -0.1165 -0.1165 0.0075 0.0075 0.4833 0.4833 0.5596 0.5596 0.5621 0.5621 0.5896 0.5896 0.8276 0.8276 0.8334 0.8334 0.8435 0.8435 0.8812 0.8812 1.4121 1.4121 1.5303 1.5303 2.5754 2.5754 2.5879 2.5879 2.6945 2.6945 2.7828 2.7828 2.8024 2.8024 3.1820 3.1820 3.1992 3.1992 3.2091 3.2091 3.4053 3.4053 3.4257 3.4257 3.4883 3.4883 3.5057 3.5057 3.5273 3.5273 3.5696 3.5696 3.5778 3.5778 3.6058 3.6058 3.6183 3.6183 3.6437 3.6437 4.0476 4.0476 4.0559 4.0559 4.0876 4.0876 4.1743 4.1743 4.3642 4.3642 4.5112 4.5112 4.6569 4.6569 4.9681 4.9681 4.9887 4.9887 5.0635 5.0635 5.1606 5.1606 5.1676 5.1676 7.7249 7.7249 8.0117 8.0117 8.1526 8.1526 8.3604 8.3604 8.3687 8.3687 8.5816 8.5816 8.7987 8.7987 8.8627 8.8627 8.9730 8.9730 9.1798 9.1798 9.4460 9.4460 9.6328 9.6328 9.6512 9.6512 9.7386 9.7386 9.7876 9.7876 10.0014 10.0014 10.0893 10.0893 10.2616 10.2616 10.3401 10.3401 10.4548 10.4548 10.4948 10.4948 10.5152 10.5152 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 ( 23176 PWs) bands (ev): -8.5327 -8.5327 -8.4642 -8.4642 -8.4604 -8.4604 -8.4310 -8.4310 -8.4059 -8.4059 -8.4041 -8.4041 -8.3849 -8.3849 -8.3818 -8.3818 -6.3729 -6.3729 -6.3693 -6.3693 -5.8130 -5.8130 -5.8088 -5.8088 -5.8031 -5.8031 -5.8012 -5.8012 -5.7960 -5.7960 -5.7950 -5.7950 -5.7900 -5.7900 -5.7868 -5.7868 -5.7810 -5.7810 -5.7770 -5.7770 -5.7752 -5.7752 -5.7716 -5.7716 -5.7681 -5.7681 -5.7647 -5.7647 -5.7638 -5.7638 -5.7596 -5.7596 -5.7388 -5.7388 -5.7339 -5.7339 -5.7250 -5.7250 -5.7186 -5.7186 -5.7169 -5.7169 -5.6995 -5.6995 -5.3257 -5.3257 -5.2980 -5.2980 -3.6916 -3.6916 -3.6775 -3.6775 -3.6730 -3.6730 -3.6654 -3.6654 -3.6587 -3.6587 -3.6519 -3.6519 -3.6441 -3.6441 -3.6427 -3.6427 -3.6339 -3.6339 -3.6305 -3.6305 -3.6249 -3.6249 -3.6183 -3.6183 -3.6128 -3.6128 -3.6100 -3.6100 -3.6087 -3.6087 -3.6066 -3.6066 -3.5974 -3.5974 -3.5896 -3.5896 -3.5888 -3.5888 -3.5853 -3.5853 -3.5767 -3.5767 -3.5730 -3.5730 -3.5646 -3.5646 -3.5545 -3.5545 -3.5524 -3.5524 -3.5475 -3.5475 -3.5420 -3.5420 -3.5368 -3.5368 -3.5319 -3.5319 -3.5249 -3.5249 -3.5125 -3.5125 -3.5028 -3.5028 -3.4912 -3.4912 -3.4853 -3.4853 -3.3284 -3.3284 -3.3053 -3.3053 -0.0876 -0.0876 0.2010 0.2010 0.2995 0.2995 0.3534 0.3534 0.3961 0.3961 0.6280 0.6280 0.6552 0.6552 0.7966 0.7966 0.8203 0.8203 1.3226 1.3226 1.3535 1.3535 1.7088 1.7088 2.4803 2.4803 2.6414 2.6414 2.7652 2.7652 2.8797 2.8797 2.9471 2.9471 3.0295 3.0295 3.0705 3.0705 3.2171 3.2171 3.2227 3.2227 3.2764 3.2764 3.4396 3.4396 3.4548 3.4548 3.4687 3.4687 3.5460 3.5460 3.5767 3.5767 3.7091 3.7091 3.7307 3.7307 3.8078 3.8078 3.8298 3.8298 3.9673 3.9673 4.0367 4.0367 4.2101 4.2101 4.3676 4.3676 4.5740 4.5740 4.8680 4.8680 4.9817 4.9817 5.0707 5.0707 5.1229 5.1229 5.4968 5.4968 5.7266 5.7266 7.5726 7.5726 7.7696 7.7696 7.8448 7.8448 7.8682 7.8682 8.2567 8.2567 8.3394 8.3394 8.6148 8.6148 8.6886 8.6886 8.8906 8.8906 9.0691 9.0691 9.2889 9.2889 9.3516 9.3516 9.5685 9.5685 9.6790 9.6790 9.9645 9.9645 10.0148 10.0148 10.2597 10.2597 10.4390 10.4390 10.5419 10.5419 10.6274 10.6274 10.7349 10.7349 10.8286 10.8286 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 0.3065 ( 23172 PWs) bands (ev): -8.5150 -8.5150 -8.4793 -8.4793 -8.4545 -8.4545 -8.4383 -8.4383 -8.4013 -8.4013 -8.3994 -8.3994 -8.3905 -8.3905 -8.3872 -8.3872 -6.3573 -6.3573 -6.3555 -6.3555 -5.8112 -5.8112 -5.8091 -5.8091 -5.8037 -5.8037 -5.8004 -5.8004 -5.7954 -5.7954 -5.7930 -5.7930 -5.7898 -5.7898 -5.7870 -5.7870 -5.7826 -5.7826 -5.7796 -5.7796 -5.7754 -5.7754 -5.7737 -5.7737 -5.7709 -5.7709 -5.7668 -5.7668 -5.7581 -5.7581 -5.7541 -5.7541 -5.7431 -5.7431 -5.7403 -5.7403 -5.7319 -5.7319 -5.7274 -5.7274 -5.7128 -5.7128 -5.7044 -5.7044 -5.3298 -5.3298 -5.3114 -5.3114 -3.7051 -3.7051 -3.6935 -3.6935 -3.6744 -3.6744 -3.6635 -3.6635 -3.6612 -3.6612 -3.6551 -3.6551 -3.6458 -3.6458 -3.6415 -3.6415 -3.6343 -3.6343 -3.6293 -3.6293 -3.6262 -3.6262 -3.6201 -3.6201 -3.6161 -3.6161 -3.6136 -3.6136 -3.6085 -3.6085 -3.6035 -3.6035 -3.6005 -3.6005 -3.5943 -3.5943 -3.5874 -3.5874 -3.5804 -3.5804 -3.5794 -3.5794 -3.5714 -3.5714 -3.5616 -3.5616 -3.5580 -3.5580 -3.5508 -3.5508 -3.5442 -3.5442 -3.5400 -3.5400 -3.5360 -3.5360 -3.5317 -3.5317 -3.5207 -3.5207 -3.5177 -3.5177 -3.5092 -3.5092 -3.4998 -3.4998 -3.4983 -3.4983 -3.2989 -3.2989 -3.2726 -3.2726 -0.1175 -0.1175 -0.0384 -0.0384 0.2968 0.2968 0.3066 0.3066 0.5679 0.5679 0.6713 0.6713 0.7713 0.7713 0.8887 0.8887 1.1194 1.1194 1.1802 1.1802 1.3634 1.3634 1.5306 1.5306 2.7081 2.7081 2.7775 2.7775 2.8410 2.8410 2.9012 2.9012 2.9353 2.9353 3.0246 3.0246 3.1030 3.1030 3.1453 3.1453 3.1695 3.1695 3.3414 3.3414 3.3723 3.3723 3.3999 3.3999 3.4828 3.4828 3.5344 3.5344 3.6166 3.6166 3.7032 3.7032 3.8136 3.8136 3.8956 3.8956 3.9552 3.9552 4.0552 4.0552 4.0796 4.0796 4.1333 4.1333 4.2339 4.2339 4.3331 4.3331 4.5908 4.5908 4.7954 4.7954 4.9248 4.9248 4.9680 4.9680 5.1466 5.1466 5.2246 5.2246 7.7338 7.7338 7.8726 7.8726 8.1026 8.1026 8.3108 8.3108 8.4909 8.4909 8.6876 8.6876 8.8557 8.8557 8.9633 8.9633 9.0725 9.0725 9.2088 9.2088 9.3698 9.3698 9.4725 9.4725 9.6648 9.6648 9.7652 9.7652 9.8335 9.8335 10.1261 10.1261 10.1805 10.1805 10.2636 10.2636 10.3989 10.3989 10.5897 10.5897 10.7495 10.7495 10.7894 10.7894 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 ( 23196 PWs) bands (ev): -8.5056 -8.5056 -8.4610 -8.4610 -8.4461 -8.4461 -8.4283 -8.4283 -8.4279 -8.4279 -8.4128 -8.4128 -8.3947 -8.3947 -8.3899 -8.3899 -6.3726 -6.3726 -6.3708 -6.3708 -5.8116 -5.8116 -5.8092 -5.8092 -5.8071 -5.8071 -5.8066 -5.8066 -5.7939 -5.7939 -5.7935 -5.7935 -5.7868 -5.7868 -5.7843 -5.7843 -5.7790 -5.7790 -5.7776 -5.7776 -5.7762 -5.7762 -5.7728 -5.7728 -5.7658 -5.7658 -5.7646 -5.7646 -5.7620 -5.7620 -5.7552 -5.7552 -5.7426 -5.7426 -5.7358 -5.7358 -5.7300 -5.7300 -5.7255 -5.7255 -5.7125 -5.7125 -5.7027 -5.7027 -5.3124 -5.3124 -5.2988 -5.2988 -3.6946 -3.6946 -3.6867 -3.6867 -3.6685 -3.6685 -3.6633 -3.6633 -3.6604 -3.6604 -3.6552 -3.6552 -3.6415 -3.6415 -3.6364 -3.6364 -3.6330 -3.6330 -3.6300 -3.6300 -3.6228 -3.6228 -3.6151 -3.6151 -3.6124 -3.6124 -3.6084 -3.6084 -3.6059 -3.6059 -3.5999 -3.5999 -3.5972 -3.5972 -3.5905 -3.5905 -3.5890 -3.5890 -3.5849 -3.5849 -3.5817 -3.5817 -3.5775 -3.5775 -3.5741 -3.5741 -3.5724 -3.5724 -3.5546 -3.5546 -3.5444 -3.5444 -3.5353 -3.5353 -3.5335 -3.5335 -3.5311 -3.5311 -3.5212 -3.5212 -3.5107 -3.5107 -3.4987 -3.4987 -3.4913 -3.4913 -3.4866 -3.4866 -3.3254 -3.3254 -3.3137 -3.3137 -0.0199 -0.0199 0.2224 0.2224 0.2696 0.2696 0.2981 0.2981 0.3698 0.3698 0.4084 0.4084 0.4979 0.4979 0.5558 0.5558 1.1893 1.1893 1.3494 1.3494 1.8038 1.8038 1.8849 1.8849 2.6542 2.6542 2.6649 2.6649 2.8119 2.8119 2.8798 2.8798 2.8843 2.8843 3.0614 3.0614 3.0935 3.0935 3.1238 3.1238 3.2358 3.2358 3.3104 3.3104 3.3938 3.3938 3.4321 3.4321 3.4942 3.4942 3.5476 3.5476 3.5725 3.5725 3.6474 3.6474 3.6831 3.6831 3.7542 3.7542 3.8062 3.8062 3.9125 3.9125 3.9487 3.9487 4.1774 4.1774 4.2641 4.2641 4.3997 4.3997 4.8913 4.8913 4.8955 4.8955 4.9130 4.9130 5.0175 5.0175 5.5416 5.5416 5.6625 5.6625 7.5863 7.5863 7.7812 7.7812 7.9523 7.9523 8.1069 8.1069 8.3286 8.3286 8.4352 8.4352 8.4789 8.4789 8.7071 8.7071 8.9593 8.9593 9.0115 9.0115 9.3178 9.3178 9.4665 9.4665 9.7618 9.7618 9.8590 9.8590 9.9712 9.9712 10.0666 10.0666 10.1167 10.1167 10.3389 10.3389 10.3757 10.3757 10.5713 10.5713 10.6949 10.6949 10.7839 10.7839 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 0.3065 ( 23199 PWs) bands (ev): -8.4912 -8.4912 -8.4619 -8.4619 -8.4525 -8.4525 -8.4363 -8.4363 -8.4203 -8.4203 -8.4123 -8.4123 -8.3979 -8.3979 -8.3941 -8.3941 -6.3575 -6.3575 -6.3566 -6.3566 -5.8107 -5.8107 -5.8095 -5.8095 -5.8077 -5.8077 -5.8058 -5.8058 -5.7928 -5.7928 -5.7915 -5.7915 -5.7879 -5.7879 -5.7863 -5.7863 -5.7821 -5.7821 -5.7793 -5.7793 -5.7761 -5.7761 -5.7729 -5.7729 -5.7683 -5.7683 -5.7658 -5.7658 -5.7570 -5.7570 -5.7532 -5.7532 -5.7462 -5.7462 -5.7429 -5.7429 -5.7297 -5.7297 -5.7242 -5.7242 -5.7195 -5.7195 -5.7098 -5.7098 -5.3197 -5.3197 -5.3084 -5.3084 -3.7056 -3.7056 -3.7000 -3.7000 -3.6677 -3.6677 -3.6652 -3.6652 -3.6589 -3.6589 -3.6543 -3.6543 -3.6468 -3.6468 -3.6435 -3.6435 -3.6395 -3.6395 -3.6340 -3.6340 -3.6272 -3.6272 -3.6225 -3.6225 -3.6137 -3.6137 -3.6072 -3.6072 -3.6049 -3.6049 -3.6022 -3.6022 -3.5992 -3.5992 -3.5912 -3.5912 -3.5878 -3.5878 -3.5782 -3.5782 -3.5737 -3.5737 -3.5696 -3.5696 -3.5669 -3.5669 -3.5641 -3.5641 -3.5592 -3.5592 -3.5502 -3.5502 -3.5456 -3.5456 -3.5353 -3.5353 -3.5228 -3.5228 -3.5180 -3.5180 -3.5147 -3.5147 -3.5075 -3.5075 -3.5022 -3.5022 -3.4967 -3.4967 -3.2966 -3.2966 -3.2790 -3.2790 -0.0913 -0.0913 -0.0374 -0.0374 0.2529 0.2529 0.2939 0.2939 0.3046 0.3046 0.3082 0.3082 1.0103 1.0103 1.0663 1.0663 1.3648 1.3648 1.3701 1.3701 1.5836 1.5836 1.7188 1.7188 2.6439 2.6439 2.7142 2.7142 2.7244 2.7244 2.7668 2.7668 2.8237 2.8237 2.9946 2.9946 3.0183 3.0183 3.0322 3.0322 3.1177 3.1177 3.1442 3.1442 3.3636 3.3636 3.4464 3.4464 3.5578 3.5578 3.6043 3.6043 3.7242 3.7242 3.7518 3.7518 3.8310 3.8310 3.8895 3.8895 3.9601 3.9601 4.0473 4.0473 4.1531 4.1531 4.1704 4.1704 4.2242 4.2242 4.3676 4.3676 4.6325 4.6325 4.7769 4.7769 4.9034 4.9034 4.9487 4.9487 5.0120 5.0120 5.0546 5.0546 7.7508 7.7508 7.9057 7.9057 8.0667 8.0667 8.1933 8.1933 8.5205 8.5205 8.6796 8.6796 8.8026 8.8026 8.9857 8.9857 9.1083 9.1083 9.1487 9.1487 9.4198 9.4198 9.6038 9.6038 9.6935 9.6935 9.8143 9.8143 10.0055 10.0055 10.1456 10.1456 10.1918 10.1918 10.3615 10.3615 10.4735 10.4735 10.5466 10.5466 10.6036 10.6036 10.8113 10.8113 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 6.6014 ev ! total energy = -1717.61861910 Ry Harris-Foulkes estimate = -1717.61861910 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -413.43808759 Ry hartree contribution = 350.80131704 Ry xc contribution = -482.74161640 Ry ewald contribution = -1172.24023214 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file Tl6SCl4.save init_run : 10.33s CPU 7.46s WALL ( 1 calls) electrons : 925.20s CPU 705.15s WALL ( 1 calls) Called by init_run: wfcinit : 7.41s CPU 5.66s WALL ( 1 calls) potinit : 0.32s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 666.82s CPU 565.42s WALL ( 37 calls) sum_band : 211.21s CPU 112.05s WALL ( 37 calls) v_of_rho : 1.23s CPU 0.65s WALL ( 37 calls) v_h : 0.06s CPU 0.04s WALL ( 37 calls) v_xc : 1.17s CPU 0.61s WALL ( 37 calls) newd : 42.44s CPU 24.52s WALL ( 37 calls) mix_rho : 2.44s CPU 1.28s WALL ( 37 calls) Called by c_bands: init_us_2 : 4.56s CPU 2.39s WALL ( 450 calls) cegterg : 601.67s CPU 531.66s WALL ( 222 calls) Called by sum_band: sum_band:bec : 22.39s CPU 11.35s WALL ( 222 calls) addusdens : 24.54s CPU 15.10s WALL ( 37 calls) Called by *egterg: h_psi : 343.48s CPU 277.66s WALL ( 823 calls) s_psi : 60.47s CPU 60.36s WALL ( 823 calls) g_psi : 0.97s CPU 1.03s WALL ( 595 calls) cdiaghg : 96.72s CPU 98.29s WALL ( 811 calls) cegterg:over : 32.42s CPU 32.32s WALL ( 595 calls) cegterg:upda : 25.40s CPU 25.65s WALL ( 595 calls) cegterg:last : 14.77s CPU 14.81s WALL ( 228 calls) cdiaghg:chol : 6.58s CPU 6.69s WALL ( 811 calls) cdiaghg:inve : 4.87s CPU 5.05s WALL ( 811 calls) cdiaghg:para : 10.04s CPU 10.12s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 238.11s CPU 172.83s WALL ( 823 calls) h_psi:vnl : 102.55s CPU 102.64s WALL ( 823 calls) add_vuspsi : 53.37s CPU 53.47s WALL ( 823 calls) General routines calbec : 111.19s CPU 80.78s WALL ( 1045 calls) fft : 7.16s CPU 3.65s WALL ( 1141 calls) ffts : 0.55s CPU 0.27s WALL ( 296 calls) fftw : 309.68s CPU 205.50s WALL ( 674220 calls) interpolate : 1.30s CPU 0.66s WALL ( 296 calls) Parallel routines fft_scatter : 99.53s CPU 76.96s WALL ( 675657 calls) PWSCF : 15m43.54s CPU 12m 3.43s WALL This run was terminated on: 19:34:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=