Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:15 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 7906 6224 851 Max 141 120 32 7911 6242 858 Sum 5049 4309 1137 284685 224323 30729 bravais-lattice index = 14 lattice parameter (alat) = 17.3439 a.u. unit-cell volume = 5499.7581 (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)= 17.343905 celldm(2)= 1.000000 celldm(3)= 1.054151 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 1.054151 ) 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 0.948630 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 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 0.3162102), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3162102), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3162102), 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: 284685 G-vectors FFT dimensions: ( 81, 81, 90) Smooth grid: 224323 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.44 Mb ( 1576, 268) NL pseudopotentials 8.51 Mb ( 788, 708) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.06 Mb ( 7908) G-vector shells 0.03 Mb ( 3775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 25.78 Mb ( 1576, 1072) Each subspace H/S matrix 1.10 Mb ( 268, 268) Each matrix 5.79 Mb ( 708, 2, 268) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 223.97542, renormalised to 224.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 11.1 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 = 2.81E-04, avg # of iterations = 4.0 total cpu time spent up to now is 52.3 secs total energy = -1707.02741965 Ry Harris-Foulkes estimate = -1707.47656571 Ry estimated scf accuracy < 0.60119549 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 5.3 total cpu time spent up to now is 81.9 secs total energy = -1706.68331642 Ry Harris-Foulkes estimate = -1707.55683122 Ry estimated scf accuracy < 5.08319036 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 5.0 negative rho (up, down): 4.236E-02 0.000E+00 total cpu time spent up to now is 123.8 secs total energy = -1646.12961204 Ry Harris-Foulkes estimate = -1720.75568507 Ry estimated scf accuracy < 69596.01855367 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 6.3 negative rho (up, down): 5.782E-03 0.000E+00 total cpu time spent up to now is 165.6 secs total energy = -1664.18192854 Ry Harris-Foulkes estimate = -1714.94961079 Ry estimated scf accuracy < 37676.79952533 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 8.2 total cpu time spent up to now is 208.9 secs total energy = -1706.90574043 Ry Harris-Foulkes estimate = -1707.13602386 Ry estimated scf accuracy < 19.55366650 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 3.0 total cpu time spent up to now is 230.6 secs total energy = -1707.26377284 Ry Harris-Foulkes estimate = -1707.19285041 Ry estimated scf accuracy < 1.53923462 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 249.4 secs total energy = -1707.29486878 Ry Harris-Foulkes estimate = -1707.28804980 Ry estimated scf accuracy < 0.62499993 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 268.0 secs total energy = -1707.29620489 Ry Harris-Foulkes estimate = -1707.31096582 Ry estimated scf accuracy < 1.26685762 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 286.4 secs total energy = -1707.30313036 Ry Harris-Foulkes estimate = -1707.30443434 Ry estimated scf accuracy < 0.46538422 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 303.8 secs total energy = -1707.30213255 Ry Harris-Foulkes estimate = -1707.30586577 Ry estimated scf accuracy < 0.60097797 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 321.2 secs total energy = -1707.30340759 Ry Harris-Foulkes estimate = -1707.30400205 Ry estimated scf accuracy < 0.42386675 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 1.0 total cpu time spent up to now is 338.7 secs total energy = -1707.16650635 Ry Harris-Foulkes estimate = -1707.30447422 Ry estimated scf accuracy < 0.46496059 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 5.0 negative rho (up, down): 9.981E-02 0.000E+00 total cpu time spent up to now is 376.9 secs total energy = -1644.87975999 Ry Harris-Foulkes estimate = -1761.70985136 Ry estimated scf accuracy < 102152.83007361 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 12.3 negative rho (up, down): 3.889E-04 0.000E+00 total cpu time spent up to now is 430.5 secs total energy = -1705.13582877 Ry Harris-Foulkes estimate = -1707.84707819 Ry estimated scf accuracy < 374.26796491 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.0 total cpu time spent up to now is 458.5 secs total energy = -1707.26269987 Ry Harris-Foulkes estimate = -1707.14942217 Ry estimated scf accuracy < 0.76220430 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 2.0 total cpu time spent up to now is 476.9 secs total energy = -1707.29804775 Ry Harris-Foulkes estimate = -1707.27239141 Ry estimated scf accuracy < 0.21671693 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 494.3 secs total energy = -1707.30155822 Ry Harris-Foulkes estimate = -1707.29865379 Ry estimated scf accuracy < 0.24046776 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 511.7 secs total energy = -1707.30183487 Ry Harris-Foulkes estimate = -1707.30188134 Ry estimated scf accuracy < 0.23291633 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 529.1 secs total energy = -1707.30195564 Ry Harris-Foulkes estimate = -1707.30199651 Ry estimated scf accuracy < 0.22601164 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 546.5 secs total energy = -1707.30153954 Ry Harris-Foulkes estimate = -1707.30203512 Ry estimated scf accuracy < 0.22954066 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 564.0 secs total energy = -1707.30156256 Ry Harris-Foulkes estimate = -1707.30165304 Ry estimated scf accuracy < 0.19118236 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 581.6 secs total energy = -1707.28002316 Ry Harris-Foulkes estimate = -1707.30174120 Ry estimated scf accuracy < 0.19950183 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 4.8 total cpu time spent up to now is 606.8 secs total energy = -1707.14220741 Ry Harris-Foulkes estimate = -1707.43277040 Ry estimated scf accuracy < 14.35258598 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 3.0 total cpu time spent up to now is 629.2 secs total energy = -1707.29933652 Ry Harris-Foulkes estimate = -1707.29891804 Ry estimated scf accuracy < 0.01383903 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-06, avg # of iterations = 10.8 total cpu time spent up to now is 657.0 secs total energy = -1707.29953234 Ry Harris-Foulkes estimate = -1707.29968218 Ry estimated scf accuracy < 0.00630639 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.82E-06, avg # of iterations = 6.3 total cpu time spent up to now is 681.0 secs total energy = -1707.29964742 Ry Harris-Foulkes estimate = -1707.29974519 Ry estimated scf accuracy < 0.00063522 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.2 total cpu time spent up to now is 701.4 secs total energy = -1707.29958518 Ry Harris-Foulkes estimate = -1707.29982819 Ry estimated scf accuracy < 0.01168868 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.5 total cpu time spent up to now is 722.0 secs total energy = -1707.29970152 Ry Harris-Foulkes estimate = -1707.29971046 Ry estimated scf accuracy < 0.00006100 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.2 total cpu time spent up to now is 742.4 secs total energy = -1707.29968963 Ry Harris-Foulkes estimate = -1707.29971919 Ry estimated scf accuracy < 0.00125812 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 764.6 secs total energy = -1707.29966032 Ry Harris-Foulkes estimate = -1707.29975021 Ry estimated scf accuracy < 0.00430958 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 786.5 secs total energy = -1707.29970421 Ry Harris-Foulkes estimate = -1707.29970645 Ry estimated scf accuracy < 0.00007039 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 805.1 secs total energy = -1707.29970076 Ry Harris-Foulkes estimate = -1707.29970588 Ry estimated scf accuracy < 0.00003689 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 827.4 secs total energy = -1707.29967018 Ry Harris-Foulkes estimate = -1707.29974103 Ry estimated scf accuracy < 0.00321519 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 849.5 secs total energy = -1707.29970376 Ry Harris-Foulkes estimate = -1707.29970566 Ry estimated scf accuracy < 0.00004029 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.3 total cpu time spent up to now is 870.1 secs total energy = -1707.29969179 Ry Harris-Foulkes estimate = -1707.29971717 Ry estimated scf accuracy < 0.00108254 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.7 total cpu time spent up to now is 891.1 secs total energy = -1707.29970470 Ry Harris-Foulkes estimate = -1707.29970581 Ry estimated scf accuracy < 0.00002506 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 910.9 secs total energy = -1707.29970223 Ry Harris-Foulkes estimate = -1707.29970842 Ry estimated scf accuracy < 0.00030010 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 930.5 secs total energy = -1707.29970525 Ry Harris-Foulkes estimate = -1707.29970538 Ry estimated scf accuracy < 0.00000315 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 948.9 secs total energy = -1707.29970525 Ry Harris-Foulkes estimate = -1707.29970536 Ry estimated scf accuracy < 0.00000330 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 969.5 secs total energy = -1707.29970518 Ry Harris-Foulkes estimate = -1707.29970546 Ry estimated scf accuracy < 0.00001284 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 988.5 secs total energy = -1707.29970531 Ry Harris-Foulkes estimate = -1707.29970533 Ry estimated scf accuracy < 0.00000066 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1007.5 secs total energy = -1707.29970531 Ry Harris-Foulkes estimate = -1707.29970533 Ry estimated scf accuracy < 0.00000038 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1026.4 secs total energy = -1707.29970531 Ry Harris-Foulkes estimate = -1707.29970533 Ry estimated scf accuracy < 0.00000028 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1046.1 secs total energy = -1707.29970529 Ry Harris-Foulkes estimate = -1707.29970535 Ry estimated scf accuracy < 0.00000219 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1065.7 secs total energy = -1707.29970532 Ry Harris-Foulkes estimate = -1707.29970533 Ry estimated scf accuracy < 0.00000034 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 1.8 total cpu time spent up to now is 1084.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28075 PWs) bands (ev): -6.8655 -6.8655 -6.7364 -6.7364 -6.7120 -6.7120 -6.6733 -6.6733 -6.6590 -6.6590 -6.6483 -6.6483 -6.5942 -6.5942 -6.5886 -6.5886 -6.5501 -6.5501 -6.5388 -6.5388 -6.3300 -6.3300 -6.3275 -6.3275 -6.3111 -6.3111 -6.3057 -6.3057 -6.2936 -6.2936 -6.2887 -6.2887 -6.2883 -6.2883 -6.2853 -6.2853 -6.2799 -6.2799 -6.2798 -6.2798 -6.2793 -6.2793 -6.2790 -6.2790 -6.2746 -6.2746 -6.2639 -6.2639 -6.2619 -6.2619 -6.2502 -6.2502 -6.2445 -6.2445 -6.1860 -6.1860 -6.1711 -6.1711 -6.1517 -6.1517 -6.0879 -6.0879 -6.0251 -6.0251 -5.8987 -5.8987 -5.7892 -5.7892 -4.1758 -4.1758 -4.1667 -4.1667 -4.1585 -4.1585 -4.1555 -4.1555 -4.1483 -4.1483 -4.1454 -4.1454 -4.1415 -4.1415 -4.1412 -4.1412 -4.1338 -4.1338 -4.1287 -4.1287 -4.1256 -4.1256 -4.1245 -4.1245 -4.1211 -4.1211 -4.1198 -4.1198 -4.1146 -4.1146 -4.1115 -4.1115 -4.1090 -4.1090 -4.0988 -4.0988 -4.0984 -4.0984 -4.0966 -4.0966 -4.0862 -4.0862 -4.0816 -4.0816 -4.0759 -4.0759 -4.0748 -4.0748 -4.0704 -4.0704 -4.0671 -4.0671 -4.0576 -4.0576 -4.0535 -4.0535 -4.0510 -4.0510 -4.0477 -4.0477 -4.0430 -4.0430 -4.0406 -4.0406 -4.0377 -4.0377 -3.9806 -3.9806 -3.9307 -3.9307 -3.8672 -3.8672 -0.3170 -0.3170 -0.1592 -0.1592 -0.0689 -0.0689 -0.0658 -0.0658 -0.0220 -0.0220 0.0826 0.0826 0.4743 0.4743 0.5489 0.5489 0.5628 0.5628 0.5632 0.5632 0.6423 0.6423 0.9460 0.9460 2.1829 2.1829 2.2415 2.2415 2.6146 2.6146 2.6663 2.6663 2.6970 2.6970 2.7028 2.7028 2.8108 2.8108 2.9946 2.9946 3.3144 3.3144 3.3594 3.3594 3.4973 3.4973 3.5775 3.5775 3.6558 3.6558 3.7875 3.7875 3.8738 3.8738 3.8921 3.8921 4.0625 4.0625 4.2738 4.2738 4.3922 4.3922 4.4936 4.4936 4.5228 4.5228 4.5853 4.5853 4.6109 4.6109 4.6539 4.6539 4.7467 4.7467 4.7649 4.7649 4.8566 4.8566 4.8643 4.8643 5.1277 5.1277 5.4863 5.4863 6.6790 6.6790 6.7927 6.7927 7.0416 7.0416 7.3740 7.3740 7.6144 7.6144 7.7767 7.7767 7.8415 7.8415 7.9000 7.9000 7.9361 7.9361 8.3252 8.3252 8.4731 8.4731 8.5111 8.5111 8.6161 8.6161 8.7256 8.7256 8.9261 8.9261 9.0869 9.0869 9.1386 9.1386 9.3783 9.3783 9.4399 9.4399 9.5123 9.5123 9.7582 9.7582 9.9915 9.9923 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 0.3162 ( 28079 PWs) bands (ev): -6.8209 -6.8209 -6.7366 -6.7366 -6.7193 -6.7193 -6.6806 -6.6806 -6.6654 -6.6654 -6.6587 -6.6587 -6.5858 -6.5858 -6.5819 -6.5819 -6.5607 -6.5607 -6.5586 -6.5586 -6.3293 -6.3293 -6.3279 -6.3279 -6.3161 -6.3161 -6.3101 -6.3101 -6.3061 -6.3061 -6.2998 -6.2998 -6.2840 -6.2840 -6.2827 -6.2827 -6.2813 -6.2813 -6.2796 -6.2796 -6.2745 -6.2745 -6.2728 -6.2728 -6.2714 -6.2714 -6.2632 -6.2632 -6.2616 -6.2616 -6.2591 -6.2591 -6.2115 -6.2115 -6.1665 -6.1665 -6.1574 -6.1574 -6.1459 -6.1459 -6.1181 -6.1181 -6.0573 -6.0573 -5.8681 -5.8681 -5.8148 -5.8148 -4.1903 -4.1903 -4.1846 -4.1846 -4.1730 -4.1730 -4.1681 -4.1681 -4.1508 -4.1508 -4.1472 -4.1472 -4.1456 -4.1456 -4.1375 -4.1375 -4.1273 -4.1273 -4.1269 -4.1269 -4.1253 -4.1253 -4.1243 -4.1243 -4.1128 -4.1128 -4.1097 -4.1097 -4.1093 -4.1093 -4.1081 -4.1081 -4.1030 -4.1030 -4.1007 -4.1007 -4.0946 -4.0946 -4.0862 -4.0862 -4.0853 -4.0853 -4.0772 -4.0772 -4.0734 -4.0734 -4.0717 -4.0717 -4.0710 -4.0710 -4.0645 -4.0645 -4.0578 -4.0578 -4.0552 -4.0552 -4.0541 -4.0541 -4.0476 -4.0476 -4.0460 -4.0460 -4.0431 -4.0431 -4.0422 -4.0422 -4.0055 -4.0055 -3.8975 -3.8975 -3.8681 -3.8681 -0.2822 -0.2822 -0.2783 -0.2783 0.0514 0.0514 0.0589 0.0589 0.0664 0.0664 0.1043 0.1043 0.3732 0.3732 0.3916 0.3916 0.3967 0.3967 0.5425 0.5425 0.8437 0.8437 0.8713 0.8713 2.3357 2.3357 2.4761 2.4761 2.5919 2.5919 2.7491 2.7491 2.7782 2.7782 3.0848 3.0848 3.1046 3.1046 3.1271 3.1271 3.1369 3.1369 3.3810 3.3810 3.4640 3.4640 3.5059 3.5059 3.6600 3.6600 3.6700 3.6700 3.8300 3.8300 3.8447 3.8447 4.0166 4.0166 4.0486 4.0486 4.1214 4.1214 4.2017 4.2017 4.2800 4.2800 4.3068 4.3068 4.3314 4.3314 4.5521 4.5521 4.6456 4.6456 4.7227 4.7227 4.8473 4.8473 4.8816 4.8816 4.8957 4.8957 4.9680 4.9680 7.3113 7.3113 7.4209 7.4209 7.4701 7.4701 7.4956 7.4956 7.8794 7.8794 7.9942 7.9942 8.0570 8.0570 8.2074 8.2074 8.3276 8.3276 8.3981 8.3981 8.5683 8.5683 8.6759 8.6759 8.8343 8.8343 8.9876 8.9876 9.1393 9.1393 9.1882 9.1882 9.3509 9.3509 9.4085 9.4085 9.4854 9.4854 9.5195 9.5195 9.5666 9.5666 9.5903 9.5903 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 ( 28049 PWs) bands (ev): -6.8100 -6.8100 -6.7247 -6.7247 -6.7087 -6.7087 -6.6732 -6.6732 -6.6643 -6.6643 -6.6474 -6.6474 -6.6150 -6.6150 -6.5970 -6.5970 -6.5786 -6.5786 -6.5763 -6.5763 -6.3229 -6.3229 -6.3168 -6.3168 -6.3052 -6.3052 -6.3031 -6.3031 -6.2980 -6.2980 -6.2915 -6.2915 -6.2892 -6.2892 -6.2864 -6.2864 -6.2841 -6.2841 -6.2801 -6.2801 -6.2793 -6.2793 -6.2780 -6.2780 -6.2664 -6.2664 -6.2618 -6.2618 -6.2587 -6.2587 -6.2544 -6.2544 -6.2334 -6.2334 -6.1847 -6.1847 -6.1810 -6.1810 -6.1641 -6.1641 -6.0851 -6.0851 -6.0435 -6.0435 -5.8562 -5.8562 -5.8055 -5.8055 -4.1642 -4.1642 -4.1621 -4.1621 -4.1580 -4.1580 -4.1549 -4.1549 -4.1522 -4.1522 -4.1468 -4.1468 -4.1448 -4.1448 -4.1394 -4.1394 -4.1373 -4.1373 -4.1300 -4.1300 -4.1256 -4.1256 -4.1218 -4.1218 -4.1209 -4.1209 -4.1166 -4.1166 -4.1118 -4.1118 -4.1104 -4.1104 -4.1058 -4.1058 -4.1029 -4.1029 -4.0990 -4.0990 -4.0932 -4.0932 -4.0905 -4.0905 -4.0870 -4.0870 -4.0744 -4.0744 -4.0741 -4.0741 -4.0682 -4.0682 -4.0637 -4.0637 -4.0610 -4.0610 -4.0581 -4.0581 -4.0524 -4.0524 -4.0494 -4.0494 -4.0488 -4.0488 -4.0438 -4.0438 -4.0250 -4.0250 -3.9972 -3.9972 -3.9106 -3.9106 -3.8800 -3.8800 -0.2829 -0.2829 -0.1641 -0.1641 -0.1400 -0.1400 -0.0378 -0.0378 0.0522 0.0522 0.1747 0.1747 0.2628 0.2628 0.2943 0.2943 0.5070 0.5070 0.7456 0.7456 0.7983 0.7983 1.0029 1.0029 2.2206 2.2206 2.4225 2.4225 2.6174 2.6174 2.7316 2.7316 2.8664 2.8664 2.8790 2.8790 3.0559 3.0559 3.0963 3.0963 3.1925 3.1925 3.3741 3.3741 3.4451 3.4451 3.5569 3.5569 3.6231 3.6231 3.6486 3.6486 3.7539 3.7539 3.8816 3.8816 3.8989 3.8989 4.0669 4.0669 4.2179 4.2179 4.2552 4.2552 4.2675 4.2675 4.4184 4.4184 4.4673 4.4673 4.5884 4.5884 4.6607 4.6607 4.7804 4.7804 4.9085 4.9085 4.9461 4.9461 5.0338 5.0338 5.2835 5.2835 7.0779 7.0779 7.0969 7.0969 7.2422 7.2422 7.4204 7.4204 7.7410 7.7410 7.8393 7.8393 7.9004 7.9004 8.2076 8.2076 8.2310 8.2310 8.3789 8.3789 8.5444 8.5444 8.6610 8.6610 8.7886 8.7886 8.8524 8.8524 9.0190 9.0190 9.0878 9.0878 9.2252 9.2252 9.4022 9.4022 9.4241 9.4241 9.5905 9.5905 9.6340 9.6340 9.8183 9.8183 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 0.3162 ( 28049 PWs) bands (ev): -6.7786 -6.7786 -6.7314 -6.7314 -6.6996 -6.6996 -6.6770 -6.6770 -6.6633 -6.6633 -6.6533 -6.6533 -6.6111 -6.6111 -6.6077 -6.6077 -6.5806 -6.5806 -6.5760 -6.5760 -6.3210 -6.3210 -6.3165 -6.3165 -6.3140 -6.3140 -6.3125 -6.3125 -6.3077 -6.3077 -6.3009 -6.3009 -6.2843 -6.2843 -6.2835 -6.2835 -6.2817 -6.2817 -6.2807 -6.2807 -6.2721 -6.2721 -6.2690 -6.2690 -6.2655 -6.2655 -6.2606 -6.2606 -6.2556 -6.2556 -6.2531 -6.2531 -6.2296 -6.2296 -6.1939 -6.1939 -6.1687 -6.1687 -6.1452 -6.1452 -6.1099 -6.1099 -6.0707 -6.0707 -5.8424 -5.8424 -5.8156 -5.8156 -4.1891 -4.1891 -4.1859 -4.1859 -4.1637 -4.1637 -4.1607 -4.1607 -4.1522 -4.1522 -4.1508 -4.1508 -4.1477 -4.1477 -4.1441 -4.1441 -4.1272 -4.1272 -4.1261 -4.1261 -4.1214 -4.1214 -4.1191 -4.1191 -4.1168 -4.1168 -4.1104 -4.1104 -4.1071 -4.1071 -4.1052 -4.1052 -4.0992 -4.0992 -4.0973 -4.0973 -4.0932 -4.0932 -4.0925 -4.0925 -4.0863 -4.0863 -4.0830 -4.0830 -4.0799 -4.0799 -4.0758 -4.0758 -4.0699 -4.0699 -4.0679 -4.0679 -4.0610 -4.0610 -4.0582 -4.0582 -4.0531 -4.0531 -4.0481 -4.0481 -4.0472 -4.0472 -4.0426 -4.0426 -4.0330 -4.0330 -4.0132 -4.0132 -3.8869 -3.8869 -3.8708 -3.8708 -0.3005 -0.3005 -0.2903 -0.2903 -0.1010 -0.1010 -0.0675 -0.0675 0.1379 0.1379 0.2632 0.2632 0.2944 0.2944 0.4566 0.4566 0.5804 0.5804 0.6440 0.6440 0.8029 0.8029 0.8818 0.8818 2.4362 2.4362 2.5933 2.5933 2.6557 2.6557 2.7839 2.7839 2.8550 2.8550 2.9358 2.9358 3.0596 3.0596 3.1395 3.1395 3.1776 3.1776 3.2873 3.2873 3.3633 3.3633 3.4750 3.4750 3.5000 3.5000 3.5925 3.5925 3.7345 3.7345 3.7990 3.7990 3.8481 3.8481 3.9948 3.9948 4.1346 4.1346 4.2238 4.2238 4.2543 4.2543 4.3195 4.3195 4.3939 4.3939 4.5245 4.5245 4.5802 4.5802 4.7120 4.7120 4.7870 4.7870 4.8450 4.8450 4.9455 4.9455 4.9701 4.9701 7.3500 7.3500 7.3894 7.3894 7.6496 7.6496 7.8637 7.8637 7.9315 7.9315 8.0330 8.0330 8.1934 8.1934 8.3024 8.3024 8.3293 8.3293 8.5336 8.5336 8.6421 8.6421 8.7583 8.7583 8.8041 8.8041 8.9306 8.9306 9.0006 9.0006 9.0984 9.0984 9.2854 9.2854 9.3172 9.3172 9.5093 9.5093 9.5480 9.5480 9.7499 9.7499 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 = 0.3333 0.3333-0.0000 ( 28030 PWs) bands (ev): -6.7674 -6.7674 -6.7209 -6.7209 -6.6886 -6.6886 -6.6693 -6.6693 -6.6562 -6.6562 -6.6381 -6.6381 -6.6319 -6.6319 -6.6233 -6.6233 -6.6103 -6.6103 -6.5910 -6.5910 -6.3208 -6.3208 -6.3177 -6.3177 -6.3029 -6.3029 -6.3004 -6.3004 -6.2976 -6.2976 -6.2916 -6.2916 -6.2891 -6.2891 -6.2872 -6.2872 -6.2840 -6.2840 -6.2810 -6.2810 -6.2785 -6.2785 -6.2771 -6.2771 -6.2693 -6.2693 -6.2627 -6.2627 -6.2532 -6.2532 -6.2491 -6.2491 -6.2259 -6.2259 -6.2044 -6.2044 -6.1883 -6.1883 -6.1570 -6.1570 -6.0977 -6.0977 -6.0629 -6.0629 -5.8296 -5.8296 -5.8061 -5.8061 -4.1657 -4.1657 -4.1614 -4.1614 -4.1565 -4.1565 -4.1553 -4.1553 -4.1512 -4.1512 -4.1494 -4.1494 -4.1430 -4.1430 -4.1414 -4.1414 -4.1386 -4.1386 -4.1336 -4.1336 -4.1227 -4.1227 -4.1205 -4.1205 -4.1191 -4.1191 -4.1146 -4.1146 -4.1127 -4.1127 -4.1087 -4.1087 -4.1047 -4.1047 -4.1022 -4.1022 -4.0949 -4.0949 -4.0903 -4.0903 -4.0898 -4.0898 -4.0859 -4.0859 -4.0807 -4.0807 -4.0784 -4.0784 -4.0701 -4.0701 -4.0641 -4.0641 -4.0603 -4.0603 -4.0580 -4.0580 -4.0529 -4.0529 -4.0506 -4.0506 -4.0458 -4.0458 -4.0426 -4.0426 -4.0258 -4.0258 -4.0106 -4.0106 -3.8980 -3.8980 -3.8832 -3.8832 -0.2880 -0.2880 -0.1902 -0.1902 -0.0662 -0.0662 0.0301 0.0301 0.0358 0.0358 0.0718 0.0718 0.1792 0.1792 0.1823 0.1823 0.5963 0.5963 0.7585 0.7585 1.0538 1.0538 1.0662 1.0662 2.3828 2.3828 2.5034 2.5034 2.5599 2.5599 2.7131 2.7131 2.9090 2.9090 2.9747 2.9747 3.0480 3.0480 3.1256 3.1256 3.1378 3.1378 3.2836 3.2836 3.3637 3.3637 3.4001 3.4001 3.5534 3.5534 3.5753 3.5753 3.6562 3.6562 3.7184 3.7184 3.8862 3.8862 4.0517 4.0517 4.0843 4.0843 4.1681 4.1681 4.2295 4.2295 4.3755 4.3755 4.4506 4.4506 4.5477 4.5477 4.7093 4.7093 4.8335 4.8335 4.9250 4.9250 4.9446 4.9446 5.1113 5.1113 5.2376 5.2376 7.1097 7.1097 7.1705 7.1705 7.3610 7.3610 7.5685 7.5685 7.8736 7.8736 7.9217 7.9217 8.0301 8.0301 8.1042 8.1042 8.3261 8.3261 8.4514 8.4514 8.6886 8.6886 8.7860 8.7860 8.8281 8.8281 8.9833 8.9833 9.0330 9.0330 9.1049 9.1049 9.1672 9.1672 9.3491 9.3491 9.4311 9.4311 9.5301 9.5301 9.7171 9.7171 9.7888 9.7889 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 0.3162 ( 28036 PWs) bands (ev): -6.7494 -6.7494 -6.7252 -6.7252 -6.6844 -6.6844 -6.6691 -6.6691 -6.6615 -6.6615 -6.6477 -6.6477 -6.6355 -6.6355 -6.6160 -6.6160 -6.6062 -6.6062 -6.5726 -6.5726 -6.3219 -6.3219 -6.3192 -6.3192 -6.3136 -6.3136 -6.3126 -6.3126 -6.2998 -6.2998 -6.2969 -6.2969 -6.2845 -6.2845 -6.2839 -6.2839 -6.2814 -6.2814 -6.2793 -6.2793 -6.2702 -6.2702 -6.2696 -6.2696 -6.2676 -6.2676 -6.2609 -6.2609 -6.2505 -6.2505 -6.2412 -6.2412 -6.2217 -6.2217 -6.1941 -6.1941 -6.1885 -6.1885 -6.1625 -6.1625 -6.1288 -6.1288 -6.0946 -6.0946 -5.8215 -5.8215 -5.8074 -5.8074 -4.1897 -4.1897 -4.1880 -4.1880 -4.1593 -4.1593 -4.1581 -4.1581 -4.1534 -4.1534 -4.1508 -4.1508 -4.1479 -4.1479 -4.1473 -4.1473 -4.1296 -4.1296 -4.1260 -4.1260 -4.1214 -4.1214 -4.1211 -4.1211 -4.1164 -4.1164 -4.1120 -4.1120 -4.1054 -4.1054 -4.1021 -4.1021 -4.0991 -4.0991 -4.0934 -4.0934 -4.0928 -4.0928 -4.0877 -4.0877 -4.0864 -4.0864 -4.0841 -4.0841 -4.0813 -4.0813 -4.0759 -4.0759 -4.0723 -4.0723 -4.0709 -4.0709 -4.0640 -4.0640 -4.0587 -4.0587 -4.0536 -4.0536 -4.0505 -4.0505 -4.0453 -4.0453 -4.0415 -4.0415 -4.0361 -4.0361 -4.0248 -4.0248 -3.8748 -3.8748 -3.8671 -3.8671 -0.3038 -0.3038 -0.2906 -0.2906 -0.1204 -0.1204 -0.0722 -0.0722 -0.0016 -0.0016 0.0380 0.0380 0.5276 0.5276 0.5341 0.5341 0.7650 0.7650 0.7875 0.7875 0.8952 0.8952 0.9771 0.9771 2.3478 2.3478 2.4587 2.4587 2.5794 2.5794 2.6584 2.6584 2.8026 2.8026 2.8755 2.8755 2.9462 2.9462 2.9769 2.9769 3.1063 3.1063 3.2038 3.2038 3.3179 3.3179 3.4044 3.4044 3.5216 3.5216 3.6229 3.6229 3.7209 3.7209 3.8559 3.8559 4.0143 4.0143 4.0993 4.0993 4.1528 4.1528 4.2253 4.2253 4.3121 4.3121 4.3508 4.3508 4.4940 4.4940 4.5452 4.5452 4.5903 4.5903 4.7091 4.7091 4.7684 4.7684 4.8532 4.8532 4.9119 4.9119 4.9712 4.9712 7.3620 7.3620 7.4583 7.4583 7.6145 7.6145 7.7352 7.7352 7.8707 7.8707 7.9360 7.9360 8.1482 8.1482 8.3098 8.3098 8.4328 8.4328 8.5451 8.5451 8.6336 8.6336 8.7131 8.7131 8.8896 8.8896 9.0032 9.0032 9.0952 9.0952 9.2206 9.2206 9.3414 9.3414 9.4341 9.4341 9.4790 9.4790 9.6301 9.6301 9.6834 9.6834 9.7822 9.7822 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 5.7914 ev ! total energy = -1707.29970532 Ry Harris-Foulkes estimate = -1707.29970532 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -473.02815480 Ry hartree contribution = 374.18693882 Ry xc contribution = -524.96088970 Ry ewald contribution = -1083.49759965 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 46 iterations Writing output data file Tl6SeI4.save init_run : 11.53s CPU 8.43s WALL ( 1 calls) electrons : 1397.64s CPU 1072.97s WALL ( 1 calls) Called by init_run: wfcinit : 8.67s CPU 6.62s WALL ( 1 calls) potinit : 0.30s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 1034.15s CPU 873.43s WALL ( 47 calls) sum_band : 307.80s CPU 164.88s WALL ( 47 calls) v_of_rho : 1.46s CPU 0.74s WALL ( 47 calls) v_h : 0.13s CPU 0.06s WALL ( 47 calls) v_xc : 1.33s CPU 0.68s WALL ( 47 calls) newd : 50.79s CPU 31.39s WALL ( 47 calls) mix_rho : 2.03s CPU 1.05s WALL ( 47 calls) Called by c_bands: init_us_2 : 6.72s CPU 3.56s WALL ( 570 calls) cegterg : 942.60s CPU 825.96s WALL ( 282 calls) Called by sum_band: sum_band:bec : 26.04s CPU 13.25s WALL ( 282 calls) addusdens : 28.58s CPU 19.57s WALL ( 47 calls) Called by *egterg: h_psi : 534.58s CPU 423.42s WALL ( 1151 calls) s_psi : 82.04s CPU 81.80s WALL ( 1151 calls) g_psi : 1.65s CPU 1.68s WALL ( 863 calls) cdiaghg : 159.27s CPU 161.96s WALL ( 1139 calls) cegterg:over : 53.62s CPU 53.56s WALL ( 863 calls) cegterg:upda : 43.17s CPU 44.32s WALL ( 863 calls) cegterg:last : 24.24s CPU 24.35s WALL ( 293 calls) cdiaghg:chol : 10.76s CPU 11.08s WALL ( 1139 calls) cdiaghg:inve : 8.31s CPU 8.44s WALL ( 1139 calls) cdiaghg:para : 17.26s CPU 17.46s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 385.81s CPU 275.37s WALL ( 1151 calls) h_psi:vnl : 144.16s CPU 144.39s WALL ( 1151 calls) add_vuspsi : 73.47s CPU 73.72s WALL ( 1151 calls) General routines calbec : 158.13s CPU 115.19s WALL ( 1433 calls) fft : 5.90s CPU 2.99s WALL ( 1451 calls) ffts : 0.64s CPU 0.37s WALL ( 376 calls) fftw : 509.02s CPU 332.31s WALL ( 869196 calls) interpolate : 1.61s CPU 0.84s WALL ( 376 calls) Parallel routines fft_scatter : 142.08s CPU 111.46s WALL ( 871023 calls) PWSCF : 23m37.64s CPU 18m13.69s WALL This run was terminated on: 20: 2:29 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=