Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 140 119 31 7826 6161 841 Max 141 120 32 7831 6182 846 Sum 5049 4309 1137 281795 222161 30359 bravais-lattice index = 14 lattice parameter (alat) = 17.3397 a.u. unit-cell volume = 5447.6335 (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 = 45.0000 Ry charge density cutoff = 211.0000 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)= 17.339748 celldm(2)= 1.000000 celldm(3)= 1.044912 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 1.044912 ) 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 0.957019 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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) I 7.00 126.90450 I( 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 0.3190062), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3190062), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3190062), 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: 281795 G-vectors FFT dimensions: ( 81, 81, 90) Smooth grid: 222161 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.40 Mb ( 1564, 268) NL pseudopotentials 8.93 Mb ( 782, 748) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7828) G-vector shells 0.03 Mb ( 3754) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.58 Mb ( 1564, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 6.12 Mb ( 748, 2, 268) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 223.97551, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 13.7 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 3.60E-04, avg # of iterations = 2.5 total cpu time spent up to now is 53.4 secs total energy = -1707.12916235 Ry Harris-Foulkes estimate = -1707.72670184 Ry estimated scf accuracy < 0.78303733 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 5.5 total cpu time spent up to now is 82.6 secs total energy = -1706.72181275 Ry Harris-Foulkes estimate = -1707.92383602 Ry estimated scf accuracy < 5.63545256 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 5.0 negative rho (up, down): 9.172E-02 0.000E+00 total cpu time spent up to now is 127.1 secs total energy = -1617.38310745 Ry Harris-Foulkes estimate = -1735.30746858 Ry estimated scf accuracy < 113229.68721022 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 8.3 negative rho (up, down): 2.294E-04 0.000E+00 total cpu time spent up to now is 173.5 secs total energy = -1704.77339446 Ry Harris-Foulkes estimate = -1708.25523551 Ry estimated scf accuracy < 476.68265488 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 4.7 total cpu time spent up to now is 202.2 secs total energy = -1707.30850156 Ry Harris-Foulkes estimate = -1707.40982875 Ry estimated scf accuracy < 9.20433372 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 222.8 secs total energy = -1707.44977173 Ry Harris-Foulkes estimate = -1707.54075426 Ry estimated scf accuracy < 4.79267555 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 242.4 secs total energy = -1707.50852148 Ry Harris-Foulkes estimate = -1707.50898409 Ry estimated scf accuracy < 0.34528600 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 262.3 secs total energy = -1707.46274479 Ry Harris-Foulkes estimate = -1707.55862898 Ry estimated scf accuracy < 5.26717895 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.0 total cpu time spent up to now is 282.4 secs total energy = -1707.51135098 Ry Harris-Foulkes estimate = -1707.51187746 Ry estimated scf accuracy < 0.30257580 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 301.4 secs total energy = -1707.50671812 Ry Harris-Foulkes estimate = -1707.51644322 Ry estimated scf accuracy < 0.75692488 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 320.3 secs total energy = -1707.51134049 Ry Harris-Foulkes estimate = -1707.51167250 Ry estimated scf accuracy < 0.27056630 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 338.1 secs total energy = -1707.43020365 Ry Harris-Foulkes estimate = -1707.51143455 Ry estimated scf accuracy < 0.24654852 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 5.3 negative rho (up, down): 1.750E-02 0.000E+00 total cpu time spent up to now is 382.1 secs total energy = -1685.21935834 Ry Harris-Foulkes estimate = -1712.23273313 Ry estimated scf accuracy < 24846.17714633 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 9.2 negative rho (up, down): 2.655E-06 0.000E+00 total cpu time spent up to now is 425.2 secs total energy = -1707.44094516 Ry Harris-Foulkes estimate = -1707.32052631 Ry estimated scf accuracy < 1.28581404 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 445.8 secs total energy = -1707.50118328 Ry Harris-Foulkes estimate = -1707.46117038 Ry estimated scf accuracy < 0.21797799 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 463.6 secs total energy = -1707.50956913 Ry Harris-Foulkes estimate = -1707.50395168 Ry estimated scf accuracy < 0.29180467 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 481.4 secs total energy = -1707.51096743 Ry Harris-Foulkes estimate = -1707.51060911 Ry estimated scf accuracy < 0.22606495 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 499.2 secs total energy = -1707.51003356 Ry Harris-Foulkes estimate = -1707.51235848 Ry estimated scf accuracy < 0.33643919 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 517.1 secs total energy = -1707.51096539 Ry Harris-Foulkes estimate = -1707.51124272 Ry estimated scf accuracy < 0.22671503 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 534.9 secs total energy = -1707.51092856 Ry Harris-Foulkes estimate = -1707.51099994 Ry estimated scf accuracy < 0.20286724 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 552.8 secs total energy = -1707.51008061 Ry Harris-Foulkes estimate = -1707.51094586 Ry estimated scf accuracy < 0.19744438 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 570.6 secs total energy = -1707.50533655 Ry Harris-Foulkes estimate = -1707.51021254 Ry estimated scf accuracy < 0.12575769 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 589.9 secs total energy = -1707.50546062 Ry Harris-Foulkes estimate = -1707.51268784 Ry estimated scf accuracy < 0.30796812 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 609.3 secs total energy = -1707.50695952 Ry Harris-Foulkes estimate = -1707.51077143 Ry estimated scf accuracy < 0.18714736 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 628.5 secs total energy = -1707.50867459 Ry Harris-Foulkes estimate = -1707.50918614 Ry estimated scf accuracy < 0.00812624 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-06, avg # of iterations = 4.0 total cpu time spent up to now is 649.9 secs total energy = -1707.50884666 Ry Harris-Foulkes estimate = -1707.50902477 Ry estimated scf accuracy < 0.00646825 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 2.0 total cpu time spent up to now is 669.1 secs total energy = -1707.50890318 Ry Harris-Foulkes estimate = -1707.50897196 Ry estimated scf accuracy < 0.00064857 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.90E-07, avg # of iterations = 7.7 total cpu time spent up to now is 698.9 secs total energy = -1707.50821559 Ry Harris-Foulkes estimate = -1707.50973202 Ry estimated scf accuracy < 0.07253292 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 3.3 total cpu time spent up to now is 722.1 secs total energy = -1707.50896528 Ry Harris-Foulkes estimate = -1707.50896433 Ry estimated scf accuracy < 0.00006483 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 740.7 secs total energy = -1707.50896301 Ry Harris-Foulkes estimate = -1707.50896740 Ry estimated scf accuracy < 0.00002274 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 764.5 secs total energy = -1707.50891436 Ry Harris-Foulkes estimate = -1707.50902031 Ry estimated scf accuracy < 0.00510363 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 788.1 secs total energy = -1707.50896627 Ry Harris-Foulkes estimate = -1707.50896759 Ry estimated scf accuracy < 0.00003266 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 808.7 secs total energy = -1707.50896250 Ry Harris-Foulkes estimate = -1707.50897222 Ry estimated scf accuracy < 0.00041531 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 829.0 secs total energy = -1707.50896691 Ry Harris-Foulkes estimate = -1707.50896800 Ry estimated scf accuracy < 0.00005558 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 2.0 total cpu time spent up to now is 848.6 secs total energy = -1707.50896745 Ry Harris-Foulkes estimate = -1707.50896751 Ry estimated scf accuracy < 0.00000058 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.2 total cpu time spent up to now is 868.6 secs total energy = -1707.50896747 Ry Harris-Foulkes estimate = -1707.50896750 Ry estimated scf accuracy < 0.00000083 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 888.2 secs total energy = -1707.50896747 Ry Harris-Foulkes estimate = -1707.50896750 Ry estimated scf accuracy < 0.00000099 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 907.8 secs total energy = -1707.50896748 Ry Harris-Foulkes estimate = -1707.50896751 Ry estimated scf accuracy < 0.00000074 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 927.1 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896749 Ry estimated scf accuracy < 0.00000018 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 946.4 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896749 Ry estimated scf accuracy < 0.00000012 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 965.8 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896750 Ry estimated scf accuracy < 0.00000019 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 2.0 total cpu time spent up to now is 985.0 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896749 Ry estimated scf accuracy < 0.00000003 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1004.4 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896749 Ry estimated scf accuracy < 0.00000012 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1024.4 secs total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896750 Ry estimated scf accuracy < 0.00000029 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1044.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27811 PWs) bands (ev): -6.8728 -6.8728 -6.7722 -6.7722 -6.6887 -6.6887 -6.6823 -6.6823 -6.6257 -6.6257 -6.6236 -6.6236 -6.6166 -6.6166 -6.6097 -6.6097 -6.5810 -6.5810 -6.5794 -6.5794 -6.3047 -6.3047 -6.3030 -6.3030 -6.2913 -6.2913 -6.2767 -6.2767 -6.2736 -6.2736 -6.2698 -6.2698 -6.2684 -6.2684 -6.2671 -6.2671 -6.2665 -6.2665 -6.2663 -6.2663 -6.2630 -6.2630 -6.2605 -6.2605 -6.2529 -6.2529 -6.2478 -6.2478 -6.2457 -6.2457 -6.2319 -6.2319 -6.2288 -6.2288 -6.1744 -6.1744 -6.1575 -6.1575 -6.1394 -6.1394 -6.0832 -6.0832 -6.0108 -6.0108 -5.7581 -5.7581 -5.6571 -5.6571 -4.1576 -4.1576 -4.1442 -4.1442 -4.1392 -4.1392 -4.1359 -4.1359 -4.1260 -4.1260 -4.1260 -4.1260 -4.1244 -4.1244 -4.1132 -4.1132 -4.1124 -4.1124 -4.1099 -4.1099 -4.1081 -4.1081 -4.1022 -4.1022 -4.1020 -4.1020 -4.0965 -4.0965 -4.0948 -4.0948 -4.0933 -4.0933 -4.0930 -4.0930 -4.0814 -4.0814 -4.0808 -4.0808 -4.0754 -4.0754 -4.0684 -4.0684 -4.0673 -4.0673 -4.0588 -4.0588 -4.0564 -4.0564 -4.0553 -4.0553 -4.0514 -4.0514 -4.0432 -4.0432 -4.0346 -4.0346 -4.0321 -4.0321 -4.0261 -4.0261 -4.0212 -4.0212 -4.0199 -4.0199 -4.0175 -4.0175 -3.9581 -3.9581 -3.8806 -3.8806 -3.7975 -3.7975 -0.2416 -0.2416 -0.2069 -0.2069 -0.1314 -0.1314 -0.0717 -0.0717 -0.0397 -0.0397 0.0708 0.0708 0.4261 0.4261 0.5522 0.5522 0.5658 0.5658 0.6524 0.6524 0.7128 0.7128 1.0163 1.0163 2.1254 2.1254 2.2143 2.2143 2.5558 2.5558 2.6270 2.6270 2.6510 2.6510 2.6626 2.6626 2.7821 2.7821 2.9737 2.9737 3.3116 3.3116 3.3436 3.3436 3.4752 3.4752 3.5558 3.5558 3.5959 3.5959 3.7647 3.7647 3.8462 3.8462 3.8693 3.8693 4.0486 4.0486 4.2472 4.2472 4.2552 4.2552 4.3835 4.3835 4.4316 4.4316 4.5324 4.5324 4.5613 4.5613 4.5929 4.5929 4.6288 4.6288 4.6737 4.6737 4.7589 4.7589 4.8132 4.8132 5.1892 5.1892 5.4308 5.4308 6.7120 6.7120 6.8360 6.8360 7.0892 7.0892 7.4154 7.4154 7.7075 7.7075 7.7488 7.7488 7.8618 7.8618 7.8631 7.8631 7.9240 7.9240 8.3538 8.3538 8.5186 8.5186 8.6304 8.6304 8.6690 8.6690 8.7317 8.7317 8.9761 8.9761 9.0559 9.0559 9.2079 9.2079 9.4678 9.4678 9.5570 9.5570 9.5619 9.5619 9.7952 9.7952 10.0020 10.0158 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 0.3190 ( 27779 PWs) bands (ev): -6.8271 -6.8271 -6.7539 -6.7539 -6.7314 -6.7314 -6.7124 -6.7124 -6.6188 -6.6188 -6.6169 -6.6169 -6.6074 -6.6074 -6.5999 -6.5999 -6.5956 -6.5956 -6.5889 -6.5889 -6.3041 -6.3041 -6.3031 -6.3031 -6.2903 -6.2903 -6.2846 -6.2846 -6.2820 -6.2820 -6.2749 -6.2749 -6.2693 -6.2693 -6.2670 -6.2670 -6.2619 -6.2619 -6.2610 -6.2610 -6.2585 -6.2585 -6.2554 -6.2554 -6.2540 -6.2540 -6.2474 -6.2474 -6.2457 -6.2457 -6.2414 -6.2414 -6.2013 -6.2013 -6.1535 -6.1535 -6.1450 -6.1450 -6.1369 -6.1369 -6.1110 -6.1110 -6.0447 -6.0447 -5.7313 -5.7313 -5.6816 -5.6816 -4.1612 -4.1612 -4.1555 -4.1555 -4.1538 -4.1538 -4.1469 -4.1469 -4.1291 -4.1291 -4.1264 -4.1264 -4.1188 -4.1188 -4.1149 -4.1149 -4.1136 -4.1136 -4.1093 -4.1093 -4.1065 -4.1065 -4.1036 -4.1036 -4.0958 -4.0958 -4.0945 -4.0945 -4.0920 -4.0920 -4.0913 -4.0913 -4.0857 -4.0857 -4.0825 -4.0825 -4.0795 -4.0795 -4.0704 -4.0704 -4.0631 -4.0631 -4.0617 -4.0617 -4.0573 -4.0573 -4.0571 -4.0571 -4.0508 -4.0508 -4.0450 -4.0450 -4.0409 -4.0409 -4.0394 -4.0394 -4.0326 -4.0326 -4.0284 -4.0284 -4.0280 -4.0280 -4.0225 -4.0225 -4.0212 -4.0212 -3.9855 -3.9855 -3.8422 -3.8422 -3.8036 -3.8036 -0.2821 -0.2821 -0.2240 -0.2240 0.0088 0.0088 0.0309 0.0309 0.0632 0.0632 0.0942 0.0942 0.3420 0.3420 0.3765 0.3765 0.4482 0.4482 0.5756 0.5756 0.8305 0.8305 0.9266 0.9266 2.2988 2.2988 2.4453 2.4453 2.5712 2.5712 2.7389 2.7389 2.7623 2.7623 3.0447 3.0447 3.0657 3.0657 3.0979 3.0979 3.1219 3.1219 3.3678 3.3678 3.4356 3.4356 3.4841 3.4841 3.6210 3.6210 3.6319 3.6319 3.7877 3.7877 3.7947 3.7947 3.9934 3.9934 4.0210 4.0210 4.0631 4.0631 4.1735 4.1735 4.1968 4.1968 4.2376 4.2376 4.2402 4.2402 4.5499 4.5499 4.5946 4.5946 4.6585 4.6585 4.7226 4.7226 4.7418 4.7418 4.8648 4.8648 4.9872 4.9872 7.3253 7.3253 7.4361 7.4361 7.4821 7.4821 7.5038 7.5038 7.9097 7.9097 7.9829 7.9829 8.0343 8.0343 8.2978 8.2978 8.3733 8.3733 8.3965 8.3965 8.6119 8.6119 8.7321 8.7321 8.8448 8.8448 9.0515 9.0515 9.1766 9.1766 9.2728 9.2728 9.4007 9.4007 9.4607 9.4607 9.4973 9.4974 9.5377 9.5377 9.5989 9.5989 9.7489 9.7498 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 ( 27787 PWs) bands (ev): -6.8157 -6.8157 -6.7433 -6.7433 -6.7123 -6.7123 -6.6838 -6.6838 -6.6462 -6.6462 -6.6299 -6.6299 -6.6187 -6.6187 -6.6157 -6.6157 -6.6053 -6.6053 -6.6038 -6.6038 -6.2997 -6.2997 -6.2952 -6.2952 -6.2840 -6.2840 -6.2760 -6.2760 -6.2744 -6.2744 -6.2715 -6.2715 -6.2695 -6.2695 -6.2670 -6.2670 -6.2667 -6.2667 -6.2644 -6.2644 -6.2634 -6.2634 -6.2616 -6.2616 -6.2500 -6.2500 -6.2451 -6.2451 -6.2426 -6.2426 -6.2379 -6.2379 -6.2180 -6.2180 -6.1725 -6.1725 -6.1668 -6.1668 -6.1512 -6.1512 -6.0768 -6.0768 -6.0307 -6.0307 -5.7224 -5.7224 -5.6743 -5.6743 -4.1447 -4.1447 -4.1415 -4.1415 -4.1398 -4.1398 -4.1347 -4.1347 -4.1301 -4.1301 -4.1265 -4.1265 -4.1206 -4.1206 -4.1166 -4.1166 -4.1128 -4.1128 -4.1082 -4.1082 -4.1052 -4.1052 -4.1040 -4.1040 -4.1029 -4.1029 -4.0971 -4.0971 -4.0940 -4.0940 -4.0922 -4.0922 -4.0898 -4.0898 -4.0849 -4.0849 -4.0836 -4.0836 -4.0743 -4.0743 -4.0718 -4.0718 -4.0684 -4.0684 -4.0586 -4.0586 -4.0583 -4.0583 -4.0506 -4.0506 -4.0454 -4.0454 -4.0425 -4.0425 -4.0396 -4.0396 -4.0349 -4.0349 -4.0294 -4.0294 -4.0263 -4.0263 -4.0218 -4.0218 -4.0082 -4.0082 -3.9771 -3.9771 -3.8547 -3.8547 -3.8145 -3.8145 -0.2399 -0.2399 -0.1967 -0.1967 -0.1565 -0.1565 -0.0788 -0.0788 0.0930 0.0930 0.1884 0.1884 0.2163 0.2163 0.3009 0.3009 0.5643 0.5643 0.7701 0.7701 0.7968 0.7968 1.0296 1.0296 2.1800 2.1800 2.3831 2.3831 2.5811 2.5811 2.7009 2.7009 2.8310 2.8310 2.8506 2.8506 3.0203 3.0203 3.0748 3.0748 3.1812 3.1812 3.3344 3.3344 3.4118 3.4118 3.5371 3.5371 3.5871 3.5871 3.6209 3.6209 3.7088 3.7088 3.8617 3.8617 3.8705 3.8705 4.0446 4.0446 4.1424 4.1424 4.1788 4.1788 4.2130 4.2130 4.3337 4.3337 4.4141 4.4141 4.5410 4.5410 4.5666 4.5666 4.7288 4.7288 4.8520 4.8520 4.9093 4.9093 4.9704 4.9704 5.1853 5.1853 7.1059 7.1059 7.1354 7.1354 7.3260 7.3260 7.4689 7.4689 7.7730 7.7730 7.8970 7.8970 7.9798 7.9798 8.1960 8.1960 8.2622 8.2622 8.3957 8.3957 8.6198 8.6198 8.7351 8.7351 8.8267 8.8267 8.8381 8.8381 9.0108 9.0108 9.1250 9.1250 9.2880 9.2880 9.4302 9.4302 9.4922 9.4922 9.5903 9.5903 9.6447 9.6447 9.7727 9.7727 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 0.3190 ( 27782 PWs) bands (ev): -6.7831 -6.7831 -6.7359 -6.7359 -6.7227 -6.7227 -6.7092 -6.7092 -6.6424 -6.6424 -6.6385 -6.6385 -6.6154 -6.6154 -6.6103 -6.6103 -6.6011 -6.6011 -6.5995 -6.5995 -6.2982 -6.2982 -6.2945 -6.2945 -6.2906 -6.2906 -6.2848 -6.2848 -6.2820 -6.2820 -6.2792 -6.2792 -6.2698 -6.2698 -6.2673 -6.2673 -6.2613 -6.2613 -6.2606 -6.2606 -6.2542 -6.2542 -6.2520 -6.2520 -6.2493 -6.2493 -6.2445 -6.2445 -6.2393 -6.2393 -6.2366 -6.2366 -6.2144 -6.2144 -6.1808 -6.1808 -6.1569 -6.1569 -6.1356 -6.1356 -6.0994 -6.0994 -6.0588 -6.0588 -5.7105 -5.7105 -5.6856 -5.6856 -4.1602 -4.1602 -4.1566 -4.1566 -4.1449 -4.1449 -4.1407 -4.1407 -4.1330 -4.1330 -4.1282 -4.1282 -4.1213 -4.1213 -4.1198 -4.1198 -4.1105 -4.1105 -4.1075 -4.1075 -4.1055 -4.1055 -4.1014 -4.1014 -4.0988 -4.0988 -4.0922 -4.0922 -4.0897 -4.0897 -4.0871 -4.0871 -4.0840 -4.0840 -4.0800 -4.0800 -4.0764 -4.0764 -4.0729 -4.0729 -4.0697 -4.0697 -4.0662 -4.0662 -4.0629 -4.0629 -4.0580 -4.0580 -4.0544 -4.0544 -4.0521 -4.0521 -4.0446 -4.0446 -4.0388 -4.0388 -4.0332 -4.0332 -4.0279 -4.0279 -4.0259 -4.0259 -4.0226 -4.0226 -4.0147 -4.0147 -3.9935 -3.9935 -3.8282 -3.8282 -3.8081 -3.8081 -0.2989 -0.2989 -0.2731 -0.2731 -0.0879 -0.0879 -0.0626 -0.0626 0.1358 0.1358 0.2583 0.2583 0.2864 0.2864 0.4704 0.4704 0.5448 0.5448 0.6296 0.6296 0.8173 0.8173 0.9253 0.9253 2.4014 2.4014 2.5493 2.5493 2.6200 2.6200 2.7563 2.7563 2.8331 2.8331 2.9129 2.9129 3.0313 3.0313 3.1031 3.1031 3.1610 3.1610 3.2545 3.2545 3.3215 3.3215 3.4451 3.4451 3.4779 3.4779 3.5623 3.5623 3.6980 3.6980 3.7460 3.7460 3.8081 3.8081 3.9846 3.9846 4.1239 4.1239 4.1751 4.1751 4.2174 4.2174 4.3193 4.3193 4.3414 4.3414 4.4339 4.4339 4.5539 4.5539 4.5968 4.5968 4.6502 4.6502 4.8295 4.8295 4.8759 4.8759 4.9116 4.9116 7.3614 7.3614 7.4622 7.4622 7.6788 7.6788 7.9037 7.9037 7.9532 7.9532 8.0866 8.0866 8.2196 8.2196 8.3465 8.3465 8.3764 8.3764 8.5653 8.5653 8.6544 8.6544 8.7891 8.7891 8.8419 8.8419 8.9106 8.9106 9.0311 9.0311 9.1202 9.1202 9.3065 9.3065 9.3297 9.3297 9.5217 9.5217 9.5733 9.5733 9.7785 9.7785 9.7949 9.7949 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 ( 27776 PWs) bands (ev): -6.7693 -6.7693 -6.7202 -6.7202 -6.6956 -6.6956 -6.6738 -6.6738 -6.6697 -6.6697 -6.6562 -6.6562 -6.6453 -6.6453 -6.6269 -6.6269 -6.6114 -6.6114 -6.6096 -6.6096 -6.2978 -6.2978 -6.2956 -6.2956 -6.2776 -6.2776 -6.2757 -6.2757 -6.2746 -6.2746 -6.2724 -6.2724 -6.2706 -6.2706 -6.2671 -6.2671 -6.2670 -6.2670 -6.2657 -6.2657 -6.2608 -6.2608 -6.2588 -6.2588 -6.2519 -6.2519 -6.2453 -6.2453 -6.2363 -6.2363 -6.2321 -6.2321 -6.2102 -6.2102 -6.1893 -6.1893 -6.1728 -6.1728 -6.1460 -6.1460 -6.0873 -6.0873 -6.0513 -6.0513 -5.7009 -5.7009 -5.6780 -5.6780 -4.1455 -4.1455 -4.1397 -4.1397 -4.1366 -4.1366 -4.1352 -4.1352 -4.1299 -4.1299 -4.1283 -4.1283 -4.1199 -4.1199 -4.1172 -4.1172 -4.1151 -4.1151 -4.1093 -4.1093 -4.1034 -4.1034 -4.1028 -4.1028 -4.1011 -4.1011 -4.0974 -4.0974 -4.0918 -4.0918 -4.0902 -4.0902 -4.0878 -4.0878 -4.0864 -4.0864 -4.0795 -4.0795 -4.0747 -4.0747 -4.0704 -4.0704 -4.0666 -4.0666 -4.0656 -4.0656 -4.0630 -4.0630 -4.0532 -4.0532 -4.0479 -4.0479 -4.0421 -4.0421 -4.0399 -4.0399 -4.0322 -4.0322 -4.0287 -4.0287 -4.0255 -4.0255 -4.0221 -4.0221 -4.0080 -4.0080 -3.9912 -3.9912 -3.8387 -3.8387 -3.8191 -3.8191 -0.2738 -0.2738 -0.2029 -0.2029 -0.0703 -0.0703 -0.0102 -0.0102 0.0623 0.0623 0.1136 0.1136 0.1359 0.1359 0.2561 0.2561 0.5794 0.5794 0.7424 0.7424 1.0594 1.0594 1.0772 1.0772 2.3466 2.3466 2.4725 2.4725 2.5397 2.5397 2.6923 2.6923 2.8740 2.8740 2.9246 2.9246 3.0171 3.0171 3.0897 3.0897 3.1148 3.1148 3.2669 3.2669 3.3351 3.3351 3.3726 3.3726 3.5211 3.5211 3.5390 3.5390 3.6380 3.6380 3.6789 3.6789 3.8420 3.8420 4.0208 4.0208 4.0256 4.0256 4.1547 4.1547 4.1618 4.1618 4.3055 4.3055 4.4210 4.4210 4.5558 4.5558 4.6619 4.6619 4.7289 4.7289 4.8388 4.8388 4.9148 4.9148 4.9774 4.9774 5.1135 5.1135 7.1673 7.1673 7.2505 7.2505 7.4524 7.4524 7.6116 7.6116 7.9345 7.9345 7.9882 7.9882 8.0397 8.0397 8.1684 8.1684 8.3601 8.3601 8.4896 8.4896 8.7164 8.7164 8.8218 8.8218 8.8457 8.8457 9.0370 9.0370 9.0543 9.0543 9.1359 9.1359 9.2154 9.2154 9.3459 9.3459 9.4927 9.4927 9.5357 9.5357 9.7249 9.7249 9.7889 9.7890 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 0.3190 ( 27738 PWs) bands (ev): -6.7535 -6.7535 -6.7299 -6.7299 -6.7028 -6.7028 -6.6944 -6.6944 -6.6714 -6.6714 -6.6541 -6.6541 -6.6337 -6.6337 -6.6066 -6.6066 -6.6015 -6.6015 -6.6001 -6.6001 -6.2963 -6.2963 -6.2940 -6.2940 -6.2896 -6.2896 -6.2871 -6.2871 -6.2778 -6.2778 -6.2770 -6.2770 -6.2698 -6.2698 -6.2658 -6.2658 -6.2603 -6.2603 -6.2576 -6.2576 -6.2549 -6.2549 -6.2531 -6.2531 -6.2507 -6.2507 -6.2444 -6.2444 -6.2336 -6.2336 -6.2267 -6.2267 -6.2053 -6.2053 -6.1820 -6.1820 -6.1739 -6.1739 -6.1477 -6.1477 -6.1161 -6.1161 -6.0821 -6.0821 -5.6951 -5.6951 -5.6823 -5.6823 -4.1610 -4.1610 -4.1590 -4.1590 -4.1398 -4.1398 -4.1376 -4.1376 -4.1331 -4.1331 -4.1302 -4.1302 -4.1214 -4.1214 -4.1205 -4.1205 -4.1133 -4.1133 -4.1093 -4.1093 -4.1045 -4.1045 -4.1035 -4.1035 -4.0991 -4.0991 -4.0957 -4.0957 -4.0865 -4.0865 -4.0844 -4.0844 -4.0812 -4.0812 -4.0780 -4.0780 -4.0744 -4.0744 -4.0703 -4.0703 -4.0689 -4.0689 -4.0664 -4.0664 -4.0644 -4.0644 -4.0604 -4.0604 -4.0582 -4.0582 -4.0554 -4.0554 -4.0449 -4.0449 -4.0394 -4.0394 -4.0319 -4.0319 -4.0301 -4.0301 -4.0263 -4.0263 -4.0229 -4.0229 -4.0166 -4.0166 -4.0056 -4.0056 -3.8140 -3.8140 -3.8043 -3.8043 -0.2906 -0.2906 -0.2740 -0.2740 -0.1201 -0.1201 -0.0628 -0.0628 0.0124 0.0124 0.0596 0.0596 0.4820 0.4820 0.5001 0.5001 0.7691 0.7691 0.8057 0.8057 0.8930 0.8930 0.9940 0.9940 2.3116 2.3116 2.4120 2.4120 2.5575 2.5575 2.6368 2.6368 2.7728 2.7728 2.8399 2.8399 2.9221 2.9221 2.9410 2.9410 3.0765 3.0765 3.1809 3.1809 3.2742 3.2742 3.3783 3.3783 3.5047 3.5047 3.5643 3.5643 3.7166 3.7166 3.8053 3.8053 3.9584 3.9584 4.0475 4.0475 4.0967 4.0967 4.1995 4.1995 4.2670 4.2670 4.3173 4.3173 4.4602 4.4602 4.4986 4.4986 4.5744 4.5744 4.6239 4.6239 4.7481 4.7481 4.7864 4.7864 4.8407 4.8407 4.8984 4.8984 7.4346 7.4346 7.4614 7.4614 7.6748 7.6748 7.7900 7.7900 7.9132 7.9132 8.0058 8.0058 8.2055 8.2055 8.3445 8.3445 8.4511 8.4511 8.5778 8.5778 8.6444 8.6444 8.7662 8.7662 8.8688 8.8688 9.0299 9.0299 9.0885 9.0885 9.2210 9.2210 9.3088 9.3088 9.4251 9.4251 9.4934 9.4934 9.6535 9.6535 9.7045 9.7045 9.7907 9.7907 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 5.8073 ev ! total energy = -1707.50896749 Ry Harris-Foulkes estimate = -1707.50896749 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -485.97673450 Ry hartree contribution = 380.89085982 Ry xc contribution = -522.26167175 Ry ewald contribution = -1080.16142106 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 45 iterations Writing output data file Tl6SI4.save init_run : 11.52s CPU 8.53s WALL ( 1 calls) electrons : 1357.82s CPU 1031.31s WALL ( 1 calls) Called by init_run: wfcinit : 8.65s CPU 6.66s WALL ( 1 calls) potinit : 0.27s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 985.25s CPU 830.42s WALL ( 46 calls) sum_band : 311.55s CPU 165.01s WALL ( 46 calls) v_of_rho : 1.94s CPU 1.01s WALL ( 46 calls) v_h : 0.11s CPU 0.06s WALL ( 46 calls) v_xc : 1.83s CPU 0.95s WALL ( 46 calls) newd : 53.49s CPU 30.83s WALL ( 46 calls) mix_rho : 3.04s CPU 1.60s WALL ( 46 calls) Called by c_bands: init_us_2 : 6.99s CPU 3.67s WALL ( 558 calls) cegterg : 889.90s CPU 780.96s WALL ( 276 calls) Called by sum_band: sum_band:bec : 27.88s CPU 14.08s WALL ( 276 calls) addusdens : 33.66s CPU 20.97s WALL ( 46 calls) Called by *egterg: h_psi : 518.62s CPU 414.48s WALL ( 1012 calls) s_psi : 84.12s CPU 83.99s WALL ( 1012 calls) g_psi : 1.52s CPU 1.58s WALL ( 730 calls) cdiaghg : 132.58s CPU 134.57s WALL ( 1000 calls) cegterg:over : 48.92s CPU 48.93s WALL ( 730 calls) cegterg:upda : 39.65s CPU 40.48s WALL ( 730 calls) cegterg:last : 23.05s CPU 23.10s WALL ( 286 calls) cdiaghg:chol : 8.98s CPU 9.20s WALL ( 1000 calls) cdiaghg:inve : 6.80s CPU 6.99s WALL ( 1000 calls) cdiaghg:para : 14.32s CPU 14.37s WALL ( 2000 calls) Called by h_psi: h_psi:vloc : 367.50s CPU 264.17s WALL ( 1012 calls) h_psi:vnl : 146.50s CPU 146.71s WALL ( 1012 calls) add_vuspsi : 74.97s CPU 75.14s WALL ( 1012 calls) General routines calbec : 160.35s CPU 116.85s WALL ( 1288 calls) fft : 7.59s CPU 3.85s WALL ( 1420 calls) ffts : 0.72s CPU 0.43s WALL ( 368 calls) fftw : 486.50s CPU 318.95s WALL ( 838384 calls) interpolate : 1.93s CPU 1.02s WALL ( 368 calls) Parallel routines fft_scatter : 136.22s CPU 107.95s WALL ( 840172 calls) PWSCF : 22m58.00s CPU 17m34.52s WALL This run was terminated on: 20: 1:49 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=