Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 92 76 20 7612 5716 812 Max 93 77 21 7619 5739 819 Sum 3323 2747 749 274103 206211 29371 bravais-lattice index = 14 lattice parameter (alat) = 10.1433 a.u. unit-cell volume = 2783.0585 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 10.143293 celldm(2)= 1.249478 celldm(3)= 2.134306 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 1.249478 0.000000 ) a(3) = ( 0.000000 0.000000 2.134306 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.800334 -0.000000 ) b(3) = ( 0.000000 0.000000 0.468536 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops., with inversion, found (note: 6 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 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 0.1561788), wk = 0.0555556 k( 3) = ( 0.0000000 0.2667780 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2667780 0.1561788), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1561788), wk = 0.0555556 k( 7) = ( 0.2500000 0.2667780 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.2667780 0.1561788), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1561788), wk = 0.0555556 k( 11) = ( -0.5000000 0.2667780 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2667780 0.1561788), wk = 0.0555556 k( 13) = ( 0.0000000 0.2667780 -0.1561788), wk = 0.0555556 k( 14) = ( 0.2500000 -0.0000000 -0.1561788), wk = 0.0555556 k( 15) = ( -0.2500000 0.2667780 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.2667780 -0.1561788), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2667780 -0.1561788), wk = 0.0555556 k( 18) = ( -0.2500000 -0.2667780 0.1561788), wk = 0.0555556 k( 19) = ( 0.5000000 0.2667780 -0.1561788), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 15) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 16) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 18) = ( -0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 274103 G-vectors FFT dimensions: ( 60, 75, 125) Smooth grid: 206211 G-vectors FFT dimensions: ( 54, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.62 Mb ( 1474, 250) NL pseudopotentials 4.68 Mb ( 737, 416) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 7619) G-vector shells 0.03 Mb ( 3856) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.49 Mb ( 1474, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 3.17 Mb ( 416, 2, 250) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 207.91656, renormalised to 208.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 17.0 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 74.0 secs total energy = -1889.56732411 Ry Harris-Foulkes estimate = -1895.66310087 Ry estimated scf accuracy < 7.62574026 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.5 negative rho (up, down): 1.069E-01 0.000E+00 total cpu time spent up to now is 142.2 secs total energy = -1883.71471331 Ry Harris-Foulkes estimate = -1900.42334787 Ry estimated scf accuracy < 86.12399938 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 5.0 total cpu time spent up to now is 216.9 secs total energy = -1811.47517727 Ry Harris-Foulkes estimate = -2214.74619062 Ry estimated scf accuracy < 119011.46255882 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 6.9 total cpu time spent up to now is 273.3 secs total energy = -1893.70701901 Ry Harris-Foulkes estimate = -1893.53338701 Ry estimated scf accuracy < 1.07951891 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 5.4 total cpu time spent up to now is 331.6 secs total energy = -1893.82465484 Ry Harris-Foulkes estimate = -1894.00207251 Ry estimated scf accuracy < 12.13890373 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 371.8 secs total energy = -1893.76661889 Ry Harris-Foulkes estimate = -1893.95237088 Ry estimated scf accuracy < 1.04608236 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-04, avg # of iterations = 2.3 total cpu time spent up to now is 411.5 secs total energy = -1893.86186001 Ry Harris-Foulkes estimate = -1893.87055326 Ry estimated scf accuracy < 0.48328743 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.3 total cpu time spent up to now is 459.2 secs total energy = -1893.86884596 Ry Harris-Foulkes estimate = -1893.93409683 Ry estimated scf accuracy < 3.44052760 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 500.5 secs total energy = -1893.89193846 Ry Harris-Foulkes estimate = -1893.90403427 Ry estimated scf accuracy < 0.51882999 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 540.2 secs total energy = -1893.86889946 Ry Harris-Foulkes estimate = -1893.90230885 Ry estimated scf accuracy < 1.08761442 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 2.0 total cpu time spent up to now is 579.8 secs total energy = -1893.87085806 Ry Harris-Foulkes estimate = -1893.87991262 Ry estimated scf accuracy < 0.32202951 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 1.0 total cpu time spent up to now is 616.6 secs total energy = -1893.84757456 Ry Harris-Foulkes estimate = -1893.87309729 Ry estimated scf accuracy < 0.22583095 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 3.1 total cpu time spent up to now is 660.9 secs total energy = -1893.85668161 Ry Harris-Foulkes estimate = -1893.87997275 Ry estimated scf accuracy < 0.44420926 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 700.9 secs total energy = -1893.84402674 Ry Harris-Foulkes estimate = -1893.88648136 Ry estimated scf accuracy < 1.62748682 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 741.2 secs total energy = -1893.86037455 Ry Harris-Foulkes estimate = -1893.87332887 Ry estimated scf accuracy < 0.47240204 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 781.1 secs total energy = -1893.86678583 Ry Harris-Foulkes estimate = -1893.86844949 Ry estimated scf accuracy < 0.02289335 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 8.6 total cpu time spent up to now is 839.6 secs total energy = -1893.86727733 Ry Harris-Foulkes estimate = -1893.86809335 Ry estimated scf accuracy < 0.02781603 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 879.4 secs total energy = -1893.86702892 Ry Harris-Foulkes estimate = -1893.86849901 Ry estimated scf accuracy < 0.05598089 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 919.1 secs total energy = -1893.86769450 Ry Harris-Foulkes estimate = -1893.86786642 Ry estimated scf accuracy < 0.00395128 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.90E-06, avg # of iterations = 7.2 total cpu time spent up to now is 972.7 secs total energy = -1893.86771660 Ry Harris-Foulkes estimate = -1893.86780602 Ry estimated scf accuracy < 0.00314743 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 3.1 total cpu time spent up to now is 1015.1 secs total energy = -1893.86765697 Ry Harris-Foulkes estimate = -1893.86778156 Ry estimated scf accuracy < 0.00080032 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 3.5 total cpu time spent up to now is 1062.5 secs total energy = -1893.86764440 Ry Harris-Foulkes estimate = -1893.86782789 Ry estimated scf accuracy < 0.00061152 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 4.1 total cpu time spent up to now is 1113.0 secs total energy = -1893.86765856 Ry Harris-Foulkes estimate = -1893.86783972 Ry estimated scf accuracy < 0.00368041 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1153.1 secs total energy = -1893.86773163 Ry Harris-Foulkes estimate = -1893.86774250 Ry estimated scf accuracy < 0.00027373 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.4 total cpu time spent up to now is 1194.0 secs total energy = -1893.86773806 Ry Harris-Foulkes estimate = -1893.86774204 Ry estimated scf accuracy < 0.00004824 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1242.2 secs total energy = -1893.86773966 Ry Harris-Foulkes estimate = -1893.86774901 Ry estimated scf accuracy < 0.00014486 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1282.9 secs total energy = -1893.86773833 Ry Harris-Foulkes estimate = -1893.86774956 Ry estimated scf accuracy < 0.00040650 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1323.4 secs total energy = -1893.86774096 Ry Harris-Foulkes estimate = -1893.86774664 Ry estimated scf accuracy < 0.00018970 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1367.7 secs total energy = -1893.86773076 Ry Harris-Foulkes estimate = -1893.86775758 Ry estimated scf accuracy < 0.00108480 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1411.8 secs total energy = -1893.86774017 Ry Harris-Foulkes estimate = -1893.86774731 Ry estimated scf accuracy < 0.00021589 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1452.0 secs total energy = -1893.86774192 Ry Harris-Foulkes estimate = -1893.86774689 Ry estimated scf accuracy < 0.00012965 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1491.8 secs total energy = -1893.86774401 Ry Harris-Foulkes estimate = -1893.86774409 Ry estimated scf accuracy < 0.00000060 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 3.3 total cpu time spent up to now is 1539.5 secs total energy = -1893.86774408 Ry Harris-Foulkes estimate = -1893.86774416 Ry estimated scf accuracy < 0.00000014 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1590.6 secs total energy = -1893.86774396 Ry Harris-Foulkes estimate = -1893.86774431 Ry estimated scf accuracy < 0.00000899 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1641.7 secs total energy = -1893.86774403 Ry Harris-Foulkes estimate = -1893.86774418 Ry estimated scf accuracy < 0.00000294 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1693.8 secs total energy = -1893.86774387 Ry Harris-Foulkes estimate = -1893.86774441 Ry estimated scf accuracy < 0.00001668 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1746.4 secs total energy = -1893.86774408 Ry Harris-Foulkes estimate = -1893.86774419 Ry estimated scf accuracy < 0.00000335 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1791.4 secs total energy = -1893.86774410 Ry Harris-Foulkes estimate = -1893.86774416 Ry estimated scf accuracy < 0.00000165 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1837.7 secs total energy = -1893.86774401 Ry Harris-Foulkes estimate = -1893.86774426 Ry estimated scf accuracy < 0.00001028 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1883.4 secs total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000004 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1923.5 secs total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1965.8 secs total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000036 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2007.3 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000005 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2047.2 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000001 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2095.0 secs total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774415 Ry estimated scf accuracy < 0.00000067 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 3.0 total cpu time spent up to now is 2140.7 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000003 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2180.7 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000002 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2220.8 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000002 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2261.7 secs total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000014 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2303.1 secs total energy = -1893.86774414 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 0.00000002 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-12, avg # of iterations = 2.0 total cpu time spent up to now is 2343.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25771 PWs) bands (ev): -45.5520 -45.5520 -45.5511 -45.5511 -45.5479 -45.5479 -45.5478 -45.5478 -45.5477 -45.5477 -45.5471 -45.5471 -45.5442 -45.5442 -45.5442 -45.5442 -45.5297 -45.5297 -45.5295 -45.5295 -45.5293 -45.5293 -45.5287 -45.5287 -17.6610 -17.6610 -17.6547 -17.6547 -17.6536 -17.6536 -17.6502 -17.6502 -17.6428 -17.6428 -17.6421 -17.6421 -17.6382 -17.6382 -17.6372 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-0.7489 0.5551 0.5551 0.8243 0.8243 2.4702 2.4702 2.5668 2.5668 2.7681 2.7681 2.9765 2.9765 3.0757 3.0757 3.2021 3.2021 3.2073 3.2073 3.3095 3.3095 3.4616 3.4616 3.5806 3.5806 3.6785 3.6785 3.7207 3.7207 3.7695 3.7695 3.9473 3.9473 3.9864 3.9864 4.0332 4.0332 4.0513 4.0513 4.0922 4.0922 4.1311 4.1311 4.1705 4.1705 4.2047 4.2047 4.2364 4.2364 4.7611 4.7611 4.9871 4.9871 7.2987 7.2987 7.4695 7.4695 7.7881 7.7881 7.9441 7.9441 8.0059 8.0059 8.5940 8.5940 9.2937 9.2937 9.5590 9.5590 10.0063 10.0063 10.1643 10.1643 10.2117 10.2117 10.4876 10.4876 10.8483 10.8483 11.1708 11.1708 11.3869 11.3869 11.6394 11.6394 12.0600 12.0600 12.2293 12.2293 12.3575 12.3575 12.4815 12.4815 12.5803 12.5803 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.1562 ( 25782 PWs) bands (ev): -45.5518 -45.5518 -45.5514 -45.5514 -45.5479 -45.5479 -45.5479 -45.5479 -45.5475 -45.5475 -45.5473 -45.5473 -45.5442 -45.5442 -45.5442 -45.5442 -45.5297 -45.5297 -45.5296 -45.5296 -45.5291 -45.5291 -45.5288 -45.5288 -17.6599 -17.6599 -17.6571 -17.6571 -17.6521 -17.6521 -17.6508 -17.6508 -17.6428 -17.6428 -17.6407 -17.6407 -17.6390 -17.6390 -17.6365 -17.6365 -17.6270 -17.6270 -17.6232 -17.6232 -17.6082 -17.6082 -17.6032 -17.6032 -17.4935 -17.4935 -17.4896 -17.4896 -17.4828 -17.4828 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3.4833 3.4833 3.5472 3.5472 3.5566 3.5566 3.6481 3.6481 3.7494 3.7494 3.7696 3.7696 3.8861 3.8861 3.9121 3.9121 3.9176 3.9176 4.0340 4.0340 4.0383 4.0383 4.1608 4.1608 4.1792 4.1792 4.1992 4.1992 4.2922 4.2922 4.8069 4.8069 4.9196 4.9196 7.3763 7.3763 7.4659 7.4659 7.8318 7.8318 7.9013 7.9013 8.2075 8.2075 8.7389 8.7389 8.8405 8.8405 9.1399 9.1399 10.1786 10.1786 10.2099 10.2099 10.4908 10.4908 10.6926 10.6926 10.8628 10.8628 11.2679 11.2679 11.3237 11.3237 11.6886 11.6886 11.8778 11.8778 12.0829 12.0829 12.3063 12.3063 12.4165 12.4165 12.7012 12.7012 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 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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 k = 0.0000 0.2668-0.0000 ( 25775 PWs) bands (ev): -45.5510 -45.5510 -45.5503 -45.5503 -45.5490 -45.5490 -45.5487 -45.5487 -45.5468 -45.5468 -45.5464 -45.5464 -45.5451 -45.5451 -45.5449 -45.5449 -45.5295 -45.5295 -45.5294 -45.5294 -45.5293 -45.5293 -45.5289 -45.5289 -17.6565 -17.6565 -17.6530 -17.6530 -17.6519 -17.6519 -17.6496 -17.6496 -17.6427 -17.6427 -17.6419 -17.6419 -17.6383 -17.6383 -17.6344 -17.6344 -17.6211 -17.6211 -17.6176 -17.6176 -17.6170 -17.6170 -17.6069 -17.6069 -17.4917 -17.4917 -17.4866 -17.4866 -17.4802 -17.4802 -17.4786 -17.4786 -17.4774 -17.4774 -17.4760 -17.4760 -17.4712 -17.4712 -17.4677 -17.4677 -17.4569 -17.4569 -17.4546 -17.4546 -17.4525 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3.9342 3.9443 3.9443 4.0206 4.0206 4.0890 4.0890 4.2967 4.2967 4.4306 4.4306 4.6507 4.6507 4.7174 4.7174 7.0807 7.0807 7.4846 7.4846 8.0320 8.0320 8.3679 8.3679 9.0433 9.0433 9.1480 9.1480 9.3116 9.3116 9.3921 9.3921 9.7428 9.7428 10.2003 10.2003 10.2487 10.2487 10.5166 10.5166 10.7711 10.7711 11.0536 11.0536 11.4926 11.4926 11.8529 11.8529 12.0322 12.0322 12.2334 12.2334 12.3192 12.3192 12.4487 12.4487 12.5515 12.5515 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 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7.6041 7.7153 7.7153 8.2562 8.2562 8.9432 8.9432 9.2395 9.2395 9.3039 9.3039 9.5601 9.5601 9.9803 9.9803 10.2301 10.2301 10.2658 10.2658 10.5146 10.5146 10.9495 10.9495 11.2095 11.2095 11.4322 11.4322 11.7138 11.7138 11.8161 11.8161 11.9976 11.9976 12.2750 12.2750 12.4011 12.4011 12.5337 12.5337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 25778 PWs) bands (ev): -45.5512 -45.5512 -45.5504 -45.5504 -45.5480 -45.5480 -45.5478 -45.5478 -45.5473 -45.5473 -45.5473 -45.5473 -45.5448 -45.5448 -45.5447 -45.5447 -45.5297 -45.5297 -45.5296 -45.5296 -45.5295 -45.5295 -45.5289 -45.5289 -17.6583 -17.6583 -17.6537 -17.6537 -17.6518 -17.6518 -17.6506 -17.6506 -17.6443 -17.6443 -17.6422 -17.6422 -17.6379 -17.6379 -17.6373 -17.6373 -17.6274 -17.6274 -17.6193 -17.6193 -17.6165 -17.6165 -17.6054 -17.6054 -17.4986 -17.4986 -17.4943 -17.4943 -17.4905 -17.4905 -17.4857 -17.4857 -17.4749 -17.4749 -17.4727 -17.4727 -17.4649 -17.4649 -17.4603 -17.4603 -17.4567 -17.4567 -17.4483 -17.4483 -17.4450 -17.4450 -17.4423 -17.4423 -17.4304 -17.4304 -17.4226 -17.4226 -17.4107 -17.4107 -17.4011 -17.4011 -17.3863 -17.3863 -17.3775 -17.3775 -17.3709 -17.3709 -17.3624 -17.3624 -17.3593 -17.3593 -17.3578 -17.3578 -17.3546 -17.3546 -17.3516 -17.3516 -11.1583 -11.1583 -11.1276 -11.1276 -10.9800 -10.9800 -10.9790 -10.9790 -10.6736 -10.6736 -10.6497 -10.6497 -10.5983 -10.5983 -10.5929 -10.5929 -6.2142 -6.2142 -6.2123 -6.2123 -6.1114 -6.1114 -6.0994 -6.0994 -6.0268 -6.0268 -6.0263 -6.0263 -5.9967 -5.9967 -5.9944 -5.9944 -4.1480 -4.1480 -4.1452 -4.1452 -4.0159 -4.0159 -4.0024 -4.0024 -3.9959 -3.9959 -3.9833 -3.9833 -3.9572 -3.9572 -3.9543 -3.9543 -3.8516 -3.8516 -3.8481 -3.8481 -3.7531 -3.7531 -3.7478 -3.7478 -0.8397 -0.8397 -0.8222 -0.8222 0.6980 0.6980 0.9005 0.9005 2.4463 2.4463 2.5025 2.5025 2.6946 2.6946 2.7653 2.7653 2.8396 2.8396 2.9029 2.9029 3.2598 3.2598 3.4823 3.4823 3.5943 3.5943 3.6030 3.6030 3.6463 3.6463 3.6544 3.6544 3.7538 3.7538 3.9344 3.9344 3.9655 3.9655 4.0013 4.0013 4.0351 4.0351 4.0854 4.0854 4.1509 4.1509 4.1772 4.1772 4.2036 4.2036 4.3073 4.3073 4.9658 4.9658 5.0841 5.0841 7.5226 7.5226 7.6641 7.6641 8.0367 8.0367 8.1770 8.1770 8.3660 8.3660 8.4969 8.4969 8.9249 8.9249 9.4681 9.4681 9.8191 9.8191 9.8458 9.8458 9.9681 9.9681 10.2167 10.2167 10.4419 10.4419 10.8228 10.8228 11.5926 11.5926 12.0032 12.0032 12.2046 12.2046 12.4434 12.4434 12.5618 12.5618 12.9600 12.9600 13.0405 13.0405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1562 ( 25793 PWs) bands (ev): -45.5510 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-6.2137 -6.2137 -6.2128 -6.2128 -6.1085 -6.1085 -6.1024 -6.1024 -6.0266 -6.0266 -6.0264 -6.0264 -5.9961 -5.9961 -5.9950 -5.9950 -4.1473 -4.1473 -4.1459 -4.1459 -4.0122 -4.0122 -4.0053 -4.0053 -3.9933 -3.9933 -3.9870 -3.9870 -3.9565 -3.9565 -3.9550 -3.9550 -3.8505 -3.8505 -3.8488 -3.8488 -3.7518 -3.7518 -3.7491 -3.7491 -0.8366 -0.8366 -0.8279 -0.8279 0.7477 0.7477 0.8489 0.8489 2.4730 2.4730 2.5046 2.5046 2.7137 2.7137 2.7603 2.7603 2.8066 2.8066 2.8446 2.8446 3.3885 3.3885 3.4824 3.4824 3.5574 3.5574 3.5610 3.5610 3.6638 3.6638 3.7190 3.7190 3.7629 3.7629 3.8492 3.8492 3.9218 3.9218 4.0216 4.0216 4.0415 4.0415 4.0465 4.0465 4.1730 4.1730 4.1890 4.1890 4.2106 4.2106 4.3118 4.3118 4.9918 4.9918 5.0538 5.0538 7.5303 7.5303 7.6375 7.6375 8.0626 8.0626 8.1472 8.1472 8.3801 8.3801 8.5643 8.5643 8.9668 8.9668 9.4562 9.4562 9.7625 9.7625 9.8759 9.8759 10.0232 10.0232 10.2106 10.2106 10.4330 10.4330 10.6746 10.6746 11.6543 11.6543 11.7184 11.7184 12.2300 12.2300 12.4055 12.4055 12.6250 12.6250 12.8601 12.8601 13.2424 13.2425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2668-0.0000 ( 25746 PWs) bands (ev): -45.5503 -45.5503 -45.5497 -45.5497 -45.5483 -45.5483 -45.5481 -45.5481 -45.5472 -45.5472 -45.5470 -45.5470 -45.5456 -45.5456 -45.5455 -45.5455 -45.5296 -45.5296 -45.5295 -45.5295 -45.5294 -45.5294 -45.5291 -45.5291 -17.6542 -17.6542 -17.6514 -17.6514 -17.6496 -17.6496 -17.6484 -17.6484 -17.6438 -17.6438 -17.6411 -17.6411 -17.6395 -17.6395 -17.6357 -17.6357 -17.6229 -17.6229 -17.6200 -17.6200 -17.6181 -17.6181 -17.6104 -17.6104 -17.4970 -17.4970 -17.4918 -17.4918 -17.4862 -17.4862 -17.4828 -17.4828 -17.4757 -17.4757 -17.4720 -17.4720 -17.4678 -17.4678 -17.4657 -17.4657 -17.4519 -17.4519 -17.4493 -17.4493 -17.4444 -17.4444 -17.4429 -17.4429 -17.4304 -17.4304 -17.4144 -17.4144 -17.4068 -17.4068 -17.4021 -17.4021 -17.3954 -17.3954 -17.3890 -17.3890 -17.3733 -17.3733 -17.3695 -17.3695 -17.3621 -17.3621 -17.3568 -17.3568 -17.3531 -17.3531 -17.3503 -17.3503 -11.1136 -11.1136 -11.0904 -11.0904 -11.0244 -11.0244 -11.0162 -11.0162 -10.6528 -10.6528 -10.6364 -10.6364 -10.6131 -10.6131 -10.6101 -10.6101 -6.1834 -6.1834 -6.1804 -6.1804 -6.1271 -6.1271 -6.1235 -6.1235 -6.0290 -6.0290 -6.0230 -6.0230 -6.0154 -6.0154 -6.0086 -6.0086 -4.1084 -4.1084 -4.1031 -4.1031 -4.0327 -4.0327 -4.0261 -4.0261 -3.9910 -3.9910 -3.9858 -3.9858 -3.9677 -3.9677 -3.9650 -3.9650 -3.8496 -3.8496 -3.8334 -3.8334 -3.8075 -3.8075 -3.7905 -3.7905 -0.4598 -0.4598 -0.4549 -0.4549 0.2878 0.2878 0.3914 0.3914 2.5865 2.5865 2.6770 2.6770 2.7955 2.7955 2.8710 2.8710 2.9606 2.9606 3.0209 3.0209 3.1798 3.1798 3.2336 3.2336 3.3320 3.3320 3.5672 3.5672 3.6114 3.6114 3.6288 3.6288 3.7827 3.7827 3.8144 3.8144 3.9025 3.9025 3.9561 3.9561 4.0227 4.0227 4.0513 4.0513 4.0924 4.0924 4.1031 4.1031 4.4155 4.4155 4.5584 4.5584 4.8484 4.8484 4.9137 4.9137 7.5053 7.5053 7.6516 7.6516 7.9557 7.9557 8.2471 8.2471 8.5635 8.5635 8.8384 8.8384 9.0051 9.0051 9.5299 9.5299 9.8738 9.8738 10.0175 10.0175 10.1080 10.1080 10.4834 10.4834 10.5417 10.5417 10.7077 10.7077 11.3378 11.3378 11.9059 11.9059 12.2730 12.2730 12.5027 12.5027 12.8301 12.8301 12.9616 12.9616 13.0908 13.0908 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 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9.1336 9.1560 9.1560 9.7599 9.7599 9.7689 9.7689 10.1876 10.1876 10.2073 10.2073 10.6018 10.6018 10.6070 10.6070 11.5127 11.5127 11.5768 11.5768 12.2448 12.2448 12.2664 12.2664 12.6716 12.6716 12.7077 12.7077 13.5634 13.5650 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 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0.0000 0.2668-0.1562 ( 25786 PWs) bands (ev): -45.5509 -45.5509 -45.5505 -45.5505 -45.5489 -45.5489 -45.5487 -45.5487 -45.5467 -45.5467 -45.5465 -45.5465 -45.5451 -45.5451 -45.5450 -45.5450 -45.5295 -45.5295 -45.5294 -45.5294 -45.5292 -45.5292 -45.5290 -45.5290 -17.6557 -17.6557 -17.6535 -17.6535 -17.6517 -17.6517 -17.6500 -17.6500 -17.6427 -17.6427 -17.6405 -17.6405 -17.6387 -17.6387 -17.6357 -17.6357 -17.6217 -17.6217 -17.6195 -17.6195 -17.6130 -17.6130 -17.6081 -17.6081 -17.4911 -17.4911 -17.4857 -17.4857 -17.4827 -17.4827 -17.4798 -17.4798 -17.4762 -17.4762 -17.4747 -17.4747 -17.4724 -17.4724 -17.4678 -17.4678 -17.4562 -17.4562 -17.4538 -17.4538 -17.4514 -17.4514 -17.4498 -17.4498 -17.4277 -17.4277 -17.4190 -17.4190 -17.4095 -17.4095 -17.3999 -17.3999 -17.3907 -17.3907 -17.3852 -17.3852 -17.3770 -17.3770 -17.3706 -17.3706 -17.3574 -17.3574 -17.3537 -17.3537 -17.3526 -17.3526 -17.3489 -17.3489 -11.1165 -11.1165 -11.0998 -11.0998 -11.0247 -11.0247 -11.0189 -11.0189 -10.6558 -10.6558 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11.7138 11.8161 11.8161 11.9976 11.9976 12.2750 12.2750 12.4011 12.4011 12.5337 12.5337 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 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4.0571 4.0800 4.0800 4.1001 4.1001 4.1057 4.1057 4.4428 4.4428 4.5206 4.5206 4.8490 4.8490 4.8871 4.8871 7.5368 7.5368 7.7254 7.7254 7.9757 7.9757 8.1211 8.1211 8.5501 8.5501 8.6590 8.6590 9.2367 9.2367 9.4332 9.4332 9.8875 9.8875 10.0701 10.0701 10.1910 10.1910 10.3791 10.3791 10.7324 10.7324 10.8797 10.8797 11.3150 11.3150 11.8340 11.8340 12.1093 12.1093 12.3522 12.3522 12.5736 12.5736 12.7168 12.7168 12.9920 12.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.5000 0.2668-0.1562 ( 25770 PWs) bands (ev): -45.5485 -45.5485 -45.5485 -45.5485 -45.5484 -45.5484 -45.5484 -45.5484 -45.5469 -45.5469 -45.5469 -45.5469 -45.5468 -45.5468 -45.5468 -45.5468 -45.5296 -45.5296 -45.5296 -45.5296 -45.5295 -45.5295 -45.5295 -45.5295 -17.6507 -17.6507 -17.6502 -17.6502 -17.6478 -17.6478 -17.6478 -17.6478 -17.6430 -17.6430 -17.6426 -17.6426 -17.6385 -17.6385 -17.6377 -17.6377 -17.6238 -17.6238 -17.6231 -17.6231 -17.6177 -17.6177 -17.6171 -17.6171 -17.4992 -17.4992 -17.4978 -17.4978 -17.4883 -17.4883 -17.4863 -17.4863 -17.4730 -17.4730 -17.4724 -17.4724 -17.4657 -17.4657 -17.4650 -17.4650 -17.4450 -17.4450 -17.4435 -17.4435 -17.4405 -17.4405 -17.4396 -17.4396 -17.4182 -17.4182 -17.4176 -17.4176 -17.4082 -17.4082 -17.4082 -17.4082 -17.3921 -17.3921 -17.3919 -17.3919 -17.3758 -17.3758 -17.3756 -17.3756 -17.3592 -17.3592 -17.3575 -17.3575 -17.3547 -17.3547 -17.3533 -17.3533 -11.0961 -11.0961 -11.0960 -11.0960 -11.0189 -11.0189 -11.0188 -11.0188 -10.6318 -10.6318 -10.6316 -10.6316 -10.6266 -10.6266 -10.6264 -10.6264 -6.1817 -6.1817 -6.1811 -6.1811 -6.1247 -6.1247 -6.1236 -6.1236 -6.0233 -6.0233 -6.0229 -6.0229 -6.0108 -6.0108 -6.0106 -6.0106 -4.1049 -4.1049 -4.1045 -4.1045 -4.0306 -4.0306 -4.0265 -4.0265 -3.9887 -3.9887 -3.9855 -3.9855 -3.9635 -3.9635 -3.9615 -3.9615 -3.8383 -3.8383 -3.8358 -3.8358 -3.7940 -3.7940 -3.7938 -3.7938 -0.5149 -0.5149 -0.5134 -0.5134 0.3529 0.3529 0.3546 0.3546 2.5267 2.5267 2.5439 2.5439 2.7821 2.7821 2.7879 2.7879 2.8960 2.8960 2.9047 2.9047 3.1057 3.1057 3.1092 3.1092 3.4570 3.4570 3.4685 3.4685 3.5751 3.5751 3.6015 3.6015 3.8497 3.8497 3.8500 3.8500 3.9089 3.9089 3.9115 3.9115 4.0850 4.0850 4.0868 4.0868 4.1095 4.1095 4.1136 4.1136 4.6384 4.6384 4.6441 4.6441 5.0756 5.0756 5.0789 5.0789 7.6678 7.6678 7.6678 7.6678 8.0746 8.0746 8.1363 8.1363 8.6440 8.6440 8.6943 8.6943 9.1336 9.1336 9.1560 9.1560 9.7599 9.7599 9.7689 9.7689 10.1876 10.1876 10.2073 10.2073 10.6018 10.6018 10.6070 10.6070 11.5127 11.5127 11.5768 11.5768 12.2448 12.2448 12.2664 12.2664 12.6716 12.6716 12.7077 12.7077 13.5634 13.5634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2189 ev ! total energy = -1893.86774413 Ry Harris-Foulkes estimate = -1893.86774414 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1118.71380815 Ry hartree contribution = 659.51476996 Ry xc contribution = -366.99698821 Ry ewald contribution = -1067.67171773 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 51 iterations Writing output data file Na3TlO2.save init_run : 22.19s CPU 15.01s WALL ( 1 calls) electrons : 3242.19s CPU 2326.33s WALL ( 1 calls) Called by init_run: wfcinit : 20.37s CPU 13.76s WALL ( 1 calls) potinit : 0.24s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 2519.47s CPU 1948.93s WALL ( 51 calls) sum_band : 692.60s CPU 358.95s WALL ( 51 calls) v_of_rho : 1.39s CPU 0.72s WALL ( 52 calls) v_h : 0.13s CPU 0.06s WALL ( 52 calls) v_xc : 1.26s CPU 0.66s WALL ( 52 calls) newd : 25.72s CPU 16.14s WALL ( 52 calls) mix_rho : 2.01s CPU 1.03s WALL ( 51 calls) Called by c_bands: init_us_2 : 12.98s CPU 6.72s WALL ( 1957 calls) cegterg : 2398.06s CPU 1884.44s WALL ( 969 calls) Called by sum_band: sum_band:bec : 29.69s CPU 15.04s WALL ( 969 calls) addusdens : 19.07s CPU 13.11s WALL ( 51 calls) Called by *egterg: h_psi : 1480.22s CPU 1001.10s WALL ( 3869 calls) s_psi : 130.27s CPU 129.66s WALL ( 3869 calls) g_psi : 4.22s CPU 4.40s WALL ( 2881 calls) cdiaghg : 351.38s CPU 355.12s WALL ( 3850 calls) cegterg:over : 132.07s CPU 131.89s WALL ( 2881 calls) cegterg:upda : 107.88s CPU 108.52s WALL ( 2881 calls) cegterg:last : 53.50s CPU 53.39s WALL ( 969 calls) cdiaghg:chol : 23.78s CPU 24.24s WALL ( 3850 calls) cdiaghg:inve : 17.40s CPU 17.87s WALL ( 3850 calls) cdiaghg:para : 34.47s CPU 34.87s WALL ( 7700 calls) Called by h_psi: h_psi:vloc : 1231.69s CPU 755.80s WALL ( 3869 calls) h_psi:vnl : 235.10s CPU 235.19s WALL ( 3869 calls) add_vuspsi : 114.87s CPU 114.93s WALL ( 3869 calls) General routines calbec : 276.94s CPU 200.06s WALL ( 4838 calls) fft : 4.40s CPU 2.23s WALL ( 1596 calls) ffts : 1.12s CPU 0.60s WALL ( 412 calls) fftw : 1587.40s CPU 919.58s WALL ( 2649236 calls) interpolate : 2.04s CPU 1.06s WALL ( 412 calls) Parallel routines fft_scatter : 512.40s CPU 350.92s WALL ( 2651244 calls) PWSCF : 54m42.36s CPU 40m19.39s WALL This run was terminated on: 2: 2:59 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=