Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:28:25 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 28 7 2730 1586 221 Max 41 29 8 2743 1607 232 Sum 2939 2049 557 197027 114903 16371 bravais-lattice index = 14 lattice parameter (alat) = 12.1218 a.u. unit-cell volume = 2817.3054 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 258.0000 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)= 12.121809 celldm(2)= 1.000000 celldm(3)= 1.616628 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.206667 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.206667 0.978411 0.000000 ) a(3) = ( 0.000000 0.000000 1.616628 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.211227 -0.000000 ) b(2) = ( 0.000000 1.022065 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618571 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8083141 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8083141 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.2061905), wk = 0.0740741 k( 3) = ( 0.0000000 0.3406883 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3406883 0.2061905), wk = 0.1481481 k( 5) = ( 0.3333333 0.0704090 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0704090 0.2061905), wk = 0.1481481 k( 7) = ( 0.3333333 0.4110974 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4110974 0.2061905), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2702793 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2702793 0.2061905), wk = 0.1481481 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 197027 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 114903 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 412, 236) NL pseudopotentials 1.71 Mb ( 206, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2733) G-vector shells 0.01 Mb ( 1387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.93 Mb ( 412, 944) Each subspace H/S matrix 0.38 Mb ( 157, 157) Each matrix 3.92 Mb ( 544, 2, 236) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 195.95576, renormalised to 196.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 12.3 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 50.2 secs total energy = -1666.05482691 Ry Harris-Foulkes estimate = -1666.27865141 Ry estimated scf accuracy < 0.32830409 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 6.0 total cpu time spent up to now is 82.2 secs total energy = -1666.05931694 Ry Harris-Foulkes estimate = -1666.28805507 Ry estimated scf accuracy < 0.52050649 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 total cpu time spent up to now is 113.9 secs total energy = -1664.99732031 Ry Harris-Foulkes estimate = -1666.71628001 Ry estimated scf accuracy < 195.20467188 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 137.8 secs total energy = -1666.06500430 Ry Harris-Foulkes estimate = -1666.26029060 Ry estimated scf accuracy < 6.32681496 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 155.5 secs total energy = -1666.16001276 Ry Harris-Foulkes estimate = -1666.20472346 Ry estimated scf accuracy < 0.96066084 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 172.3 secs total energy = -1666.17034437 Ry Harris-Foulkes estimate = -1666.19506420 Ry estimated scf accuracy < 0.33465663 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 188.7 secs total energy = -1666.16401032 Ry Harris-Foulkes estimate = -1666.20716886 Ry estimated scf accuracy < 1.50063341 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 206.2 secs total energy = -1666.18520989 Ry Harris-Foulkes estimate = -1666.18567002 Ry estimated scf accuracy < 0.00905266 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 8.0 total cpu time spent up to now is 233.3 secs total energy = -1666.18292004 Ry Harris-Foulkes estimate = -1666.18828489 Ry estimated scf accuracy < 0.20778271 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 2.5 total cpu time spent up to now is 251.9 secs total energy = -1666.18566891 Ry Harris-Foulkes estimate = -1666.18581744 Ry estimated scf accuracy < 0.00476197 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 266.8 secs total energy = -1666.18567391 Ry Harris-Foulkes estimate = -1666.18575171 Ry estimated scf accuracy < 0.00201985 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 284.3 secs total energy = -1666.18540698 Ry Harris-Foulkes estimate = -1666.18590723 Ry estimated scf accuracy < 0.01493996 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.8 total cpu time spent up to now is 302.7 secs total energy = -1666.18542161 Ry Harris-Foulkes estimate = -1666.18602973 Ry estimated scf accuracy < 0.02091668 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 319.3 secs total energy = -1666.18562685 Ry Harris-Foulkes estimate = -1666.18577518 Ry estimated scf accuracy < 0.00452892 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 337.0 secs total energy = -1666.18490798 Ry Harris-Foulkes estimate = -1666.18654265 Ry estimated scf accuracy < 0.06656312 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.0 total cpu time spent up to now is 353.9 secs total energy = -1666.18571407 Ry Harris-Foulkes estimate = -1666.18572538 Ry estimated scf accuracy < 0.00013347 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 370.1 secs total energy = -1666.18571777 Ry Harris-Foulkes estimate = -1666.18572269 Ry estimated scf accuracy < 0.00017524 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 386.5 secs total energy = -1666.18571984 Ry Harris-Foulkes estimate = -1666.18572065 Ry estimated scf accuracy < 0.00000273 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 412.9 secs total energy = -1666.18570746 Ry Harris-Foulkes estimate = -1666.18573463 Ry estimated scf accuracy < 0.00109458 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 434.4 secs total energy = -1666.18571947 Ry Harris-Foulkes estimate = -1666.18572183 Ry estimated scf accuracy < 0.00008131 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 453.4 secs total energy = -1666.18572061 Ry Harris-Foulkes estimate = -1666.18572097 Ry estimated scf accuracy < 0.00000638 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 470.4 secs total energy = -1666.18572063 Ry Harris-Foulkes estimate = -1666.18572080 Ry estimated scf accuracy < 0.00000164 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 490.1 secs total energy = -1666.18571926 Ry Harris-Foulkes estimate = -1666.18572227 Ry estimated scf accuracy < 0.00011927 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 511.6 secs total energy = -1666.18572041 Ry Harris-Foulkes estimate = -1666.18572112 Ry estimated scf accuracy < 0.00002778 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 528.5 secs total energy = -1666.18572068 Ry Harris-Foulkes estimate = -1666.18572082 Ry estimated scf accuracy < 0.00000328 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 546.0 secs total energy = -1666.18572051 Ry Harris-Foulkes estimate = -1666.18572098 Ry estimated scf accuracy < 0.00001328 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 566.2 secs total energy = -1666.18571933 Ry Harris-Foulkes estimate = -1666.18572223 Ry estimated scf accuracy < 0.00011645 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 586.3 secs total energy = -1666.18572051 Ry Harris-Foulkes estimate = -1666.18572103 Ry estimated scf accuracy < 0.00002071 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 603.4 secs total energy = -1666.18572070 Ry Harris-Foulkes estimate = -1666.18572084 Ry estimated scf accuracy < 0.00000471 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 620.6 secs total energy = -1666.18572067 Ry Harris-Foulkes estimate = -1666.18572088 Ry estimated scf accuracy < 0.00000662 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 637.4 secs total energy = -1666.18572076 Ry Harris-Foulkes estimate = -1666.18572078 Ry estimated scf accuracy < 0.00000013 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 658.4 secs total energy = -1666.18572055 Ry Harris-Foulkes estimate = -1666.18572100 Ry estimated scf accuracy < 0.00001741 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 679.4 secs total energy = -1666.18572069 Ry Harris-Foulkes estimate = -1666.18572086 Ry estimated scf accuracy < 0.00000599 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 698.0 secs total energy = -1666.18572072 Ry Harris-Foulkes estimate = -1666.18572082 Ry estimated scf accuracy < 0.00000340 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 717.7 secs total energy = -1666.18572069 Ry Harris-Foulkes estimate = -1666.18572086 Ry estimated scf accuracy < 0.00000652 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 737.7 secs total energy = -1666.18572076 Ry Harris-Foulkes estimate = -1666.18572079 Ry estimated scf accuracy < 0.00000072 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 755.1 secs total energy = -1666.18572075 Ry Harris-Foulkes estimate = -1666.18572080 Ry estimated scf accuracy < 0.00000188 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 775.2 secs total energy = -1666.18572064 Ry Harris-Foulkes estimate = -1666.18572091 Ry estimated scf accuracy < 0.00001096 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 797.4 secs total energy = -1666.18572056 Ry Harris-Foulkes estimate = -1666.18572100 Ry estimated scf accuracy < 0.00001805 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 818.7 secs total energy = -1666.18572072 Ry Harris-Foulkes estimate = -1666.18572081 Ry estimated scf accuracy < 0.00000266 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 840.7 secs total energy = -1666.18572043 Ry Harris-Foulkes estimate = -1666.18572110 Ry estimated scf accuracy < 0.00002463 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 864.5 secs total energy = -1666.18572027 Ry Harris-Foulkes estimate = -1666.18572126 Ry estimated scf accuracy < 0.00003779 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 887.7 secs total energy = -1666.18571989 Ry Harris-Foulkes estimate = -1666.18572164 Ry estimated scf accuracy < 0.00007023 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.1 total cpu time spent up to now is 910.9 secs total energy = -1666.18571966 Ry Harris-Foulkes estimate = -1666.18572189 Ry estimated scf accuracy < 0.00009074 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 3.0 total cpu time spent up to now is 934.1 secs total energy = -1666.18572009 Ry Harris-Foulkes estimate = -1666.18572132 Ry estimated scf accuracy < 0.00004420 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 960.6 secs total energy = -1666.18571641 Ry Harris-Foulkes estimate = -1666.18572495 Ry estimated scf accuracy < 0.00033806 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 990.3 secs total energy = -1666.18571325 Ry Harris-Foulkes estimate = -1666.18572832 Ry estimated scf accuracy < 0.00061406 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1019.5 secs total energy = -1666.18571781 Ry Harris-Foulkes estimate = -1666.18572372 Ry estimated scf accuracy < 0.00023856 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1046.9 secs total energy = -1666.18571667 Ry Harris-Foulkes estimate = -1666.18572237 Ry estimated scf accuracy < 0.00012794 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1082.3 secs total energy = -1666.18564879 Ry Harris-Foulkes estimate = -1666.18579234 Ry estimated scf accuracy < 0.00580723 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1117.9 secs total energy = -1666.18567051 Ry Harris-Foulkes estimate = -1666.18576970 Ry estimated scf accuracy < 0.00399363 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1154.3 secs total energy = -1666.18565965 Ry Harris-Foulkes estimate = -1666.18578089 Ry estimated scf accuracy < 0.00490139 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1190.8 secs total energy = -1666.18566143 Ry Harris-Foulkes estimate = -1666.18577863 Ry estimated scf accuracy < 0.00475925 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1227.2 secs total energy = -1666.18563843 Ry Harris-Foulkes estimate = -1666.18578959 Ry estimated scf accuracy < 0.00561406 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.8 total cpu time spent up to now is 1261.5 secs total energy = -1666.18530611 Ry Harris-Foulkes estimate = -1666.18613712 Ry estimated scf accuracy < 0.03392451 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1295.7 secs total energy = -1666.18556526 Ry Harris-Foulkes estimate = -1666.18587453 Ry estimated scf accuracy < 0.01251518 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 5.0 total cpu time spent up to now is 1334.6 secs total energy = -1666.18559759 Ry Harris-Foulkes estimate = -1666.18583059 Ry estimated scf accuracy < 0.00897184 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 6.0 total cpu time spent up to now is 1368.7 secs total energy = -1666.18498961 Ry Harris-Foulkes estimate = -1666.18614905 Ry estimated scf accuracy < 0.03484910 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 8.0 total cpu time spent up to now is 1412.9 secs total energy = -1666.17681410 Ry Harris-Foulkes estimate = -1666.19461776 Ry estimated scf accuracy < 0.73475950 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 8.0 total cpu time spent up to now is 1458.9 secs total energy = -1666.18388591 Ry Harris-Foulkes estimate = -1666.18744108 Ry estimated scf accuracy < 0.14100070 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 7.8 total cpu time spent up to now is 1501.3 secs total energy = -1666.18189168 Ry Harris-Foulkes estimate = -1666.18941667 Ry estimated scf accuracy < 0.30449768 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 8.0 total cpu time spent up to now is 1546.1 secs total energy = -1666.18050672 Ry Harris-Foulkes estimate = -1666.19062115 Ry estimated scf accuracy < 0.40475144 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 9.0 total cpu time spent up to now is 1595.1 secs total energy = -1666.17473214 Ry Harris-Foulkes estimate = -1666.19576722 Ry estimated scf accuracy < 0.87601742 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 8.6 total cpu time spent up to now is 1646.7 secs total energy = -1666.16457940 Ry Harris-Foulkes estimate = -1666.20622405 Ry estimated scf accuracy < 1.76948995 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 9.0 total cpu time spent up to now is 1698.5 secs total energy = -1666.17883452 Ry Harris-Foulkes estimate = -1666.19173524 Ry estimated scf accuracy < 0.49889055 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 9.0 total cpu time spent up to now is 1750.4 secs total energy = -1666.15279632 Ry Harris-Foulkes estimate = -1666.21137054 Ry estimated scf accuracy < 2.22146174 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 10.4 total cpu time spent up to now is 1818.0 secs total energy = -1665.87122124 Ry Harris-Foulkes estimate = -1666.40382928 Ry estimated scf accuracy < 29.62869430 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 14.7 total cpu time spent up to now is 1895.6 secs total energy = -1665.02369650 Ry Harris-Foulkes estimate = -1666.83482564 Ry estimated scf accuracy < 142.31219684 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 15.2 total cpu time spent up to now is 1973.8 secs total energy = -1666.13004994 Ry Harris-Foulkes estimate = -1666.22051173 Ry estimated scf accuracy < 3.21865383 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 14.9 total cpu time spent up to now is 2055.8 secs total energy = -1663.94337677 Ry Harris-Foulkes estimate = -1667.03502242 Ry estimated scf accuracy < 419.19053447 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 18.4 total cpu time spent up to now is 2147.9 secs total energy = -1659.75082817 Ry Harris-Foulkes estimate = -1667.84347626 Ry estimated scf accuracy < 2291.48943326 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 19.0 total cpu time spent up to now is 2244.1 secs total energy = -1633.33875356 Ry Harris-Foulkes estimate = -1681.41405355 Ry estimated scf accuracy < 46936.93991139 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 19.1 total cpu time spent up to now is 2346.3 secs total energy = -1588.04813436 Ry Harris-Foulkes estimate = -1689.24397826 Ry estimated scf accuracy < 120791.00674900 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 19.1 negative rho (up, down): 2.108E-02 0.000E+00 total cpu time spent up to now is 2456.3 secs total energy = -1616.81395390 Ry Harris-Foulkes estimate = -1676.85398584 Ry estimated scf accuracy < 64866.01992646 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 20.1 total cpu time spent up to now is 2562.2 secs total energy = -1614.32963883 Ry Harris-Foulkes estimate = -1795.40468958 Ry estimated scf accuracy < 64765.27027925 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 16.0 negative rho (up, down): 2.911E-03 0.000E+00 total cpu time spent up to now is 2652.7 secs total energy = -1493.74532594 Ry Harris-Foulkes estimate = -1936.65790152 Ry estimated scf accuracy < 275164.50609356 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 19.7 total cpu time spent up to now is 2745.9 secs total energy = -1540.63669981 Ry Harris-Foulkes estimate = -1815.41427280 Ry estimated scf accuracy < 190631.75857341 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 18.5 negative rho (up, down): 2.228E+01 0.000E+00 total cpu time spent up to now is 2836.8 secs total energy = -970.72595893 Ry Harris-Foulkes estimate = -1782.19063090 Ry estimated scf accuracy < 234949.59251441 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 18.7 negative rho (up, down): 3.843E+01 0.000E+00 total cpu time spent up to now is 2951.0 secs total energy = -1015.69414916 Ry Harris-Foulkes estimate = -11517.66193572 Ry estimated scf accuracy < 316292.31162925 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 17.5 negative rho (up, down): 1.285E+02 0.000E+00 total cpu time spent up to now is 3064.2 secs total energy = 2186.61744230 Ry Harris-Foulkes estimate = -17971.61683976 Ry estimated scf accuracy < 324933.24554797 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 21.7 negative rho (up, down): 8.409E+01 0.000E+00 total cpu time spent up to now is 3197.7 secs total energy = -2806.45490075 Ry Harris-Foulkes estimate = -50851.12625102 Ry estimated scf accuracy < 363462.48520717 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 33.5 negative rho (up, down): 7.425E+01 0.000E+00 total cpu time spent up to now is 3371.9 secs total energy = -3845.69522229 Ry Harris-Foulkes estimate = -35193.60274591 Ry estimated scf accuracy < 344523.09230604 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 32.6 negative rho (up, down): 9.303E+01 0.000E+00 total cpu time spent up to now is 3542.3 secs total energy = -1803.76479919 Ry Harris-Foulkes estimate = -31488.82921895 Ry estimated scf accuracy < 340259.14873066 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 34.2 negative rho (up, down): 1.603E+02 0.000E+00 total cpu time spent up to now is 3717.7 secs total energy = -308.69253515 Ry Harris-Foulkes estimate = -38934.25737446 Ry estimated scf accuracy < 349066.44117351 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 37.3 negative rho (up, down): 6.282E+01 0.000E+00 total cpu time spent up to now is 3890.3 secs total energy = -5976.30399747 Ry Harris-Foulkes estimate = -63716.45923545 Ry estimated scf accuracy < 377325.43595329 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 30.0 negative rho (up, down): 1.896E+02 0.000E+00 total cpu time spent up to now is 4067.9 secs total energy = 7254.30437933 Ry Harris-Foulkes estimate = -28064.52141303 Ry estimated scf accuracy < 335379.21680675 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 37.5 negative rho (up, down): 3.181E+02 0.000E+00 total cpu time spent up to now is 4232.4 secs total energy = 9470.51755949 Ry Harris-Foulkes estimate = -74669.70659217 Ry estimated scf accuracy < 389537.33801967 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 25.4 negative rho (up, down): 1.483E+02 0.000E+00 total cpu time spent up to now is 4377.8 secs total energy = -14077.71912655 Ry Harris-Foulkes estimate = -121864.42074870 Ry estimated scf accuracy < 440460.03762554 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 39.5 negative rho (up, down): 1.177E+02 0.000E+00 total cpu time spent up to now is 4577.0 secs total energy = -2551.42792669 Ry Harris-Foulkes estimate = -61001.54777158 Ry estimated scf accuracy < 373951.96445407 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 35.8 negative rho (up, down): 3.618E+01 0.000E+00 total cpu time spent up to now is 4752.9 secs total energy = -4.14831015 Ry Harris-Foulkes estimate = -49917.25705898 Ry estimated scf accuracy < 361537.63174534 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 31.9 negative rho (up, down): 9.231E+01 0.000E+00 total cpu time spent up to now is 4930.4 secs total energy = -4200.06273936 Ry Harris-Foulkes estimate = -18530.18712023 Ry estimated scf accuracy < 323703.27379219 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 34.4 negative rho (up, down): 1.449E+02 0.000E+00 total cpu time spent up to now is 5097.6 secs total energy = 6327.83778000 Ry Harris-Foulkes estimate = -40046.13804200 Ry estimated scf accuracy < 350382.90111206 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 24.0 negative rho (up, down): 1.498E+02 0.000E+00 total cpu time spent up to now is 5245.2 secs total energy = 3673.67629428 Ry Harris-Foulkes estimate = -59146.97784618 Ry estimated scf accuracy < 372942.40648738 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 33.9 negative rho (up, down): 6.460E+01 0.000E+00 total cpu time spent up to now is 5427.8 secs total energy = 280.82123947 Ry Harris-Foulkes estimate = -60709.17598916 Ry estimated scf accuracy < 374568.85935073 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 34.9 negative rho (up, down): 2.295E+02 0.000E+00 total cpu time spent up to now is 5590.8 secs total energy = 12571.95736181 Ry Harris-Foulkes estimate = -29333.72129033 Ry estimated scf accuracy < 337358.42047483 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 24.2 negative rho (up, down): 4.373E+01 0.000E+00 total cpu time spent up to now is 5734.1 secs total energy = -5868.83223012 Ry Harris-Foulkes estimate = -89698.63282870 Ry estimated scf accuracy < 406380.50615047 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 29.7 negative rho (up, down): 8.686E+00 0.000E+00 total cpu time spent up to now is 5910.5 secs total energy = 2281.02193340 Ry Harris-Foulkes estimate = -22559.09988790 Ry estimated scf accuracy < 329212.75038945 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 31.4 negative rho (up, down): 6.830E+01 0.000E+00 total cpu time spent up to now is 6075.8 secs total energy = 172.22510731 Ry Harris-Foulkes estimate = -7751.52690385 Ry estimated scf accuracy < 309466.98747339 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.45E-11, avg # of iterations = 30.8 negative rho (up, down): 1.640E+02 0.000E+00 total cpu time spent up to now is 6229.2 secs total energy = 1485.76251174 Ry Harris-Foulkes estimate = -30386.91068075 Ry estimated scf accuracy < 339756.42653646 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-11, avg # of iterations = 21.7 negative rho (up, down): 1.450E+02 0.000E+00 total cpu time spent up to now is 6376.6 secs total energy = 1330.21444816 Ry Harris-Foulkes estimate = -65363.84165612 Ry estimated scf accuracy < 379838.38851089 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Y3Tl5.save init_run : 13.46s CPU 9.25s WALL ( 1 calls) electrons : 7432.95s CPU 6364.47s WALL ( 1 calls) Called by init_run: wfcinit : 11.78s CPU 8.28s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 6778.18s CPU 6020.52s WALL ( 101 calls) sum_band : 567.58s CPU 294.77s WALL ( 101 calls) v_of_rho : 3.55s CPU 1.84s WALL ( 101 calls) v_h : 0.21s CPU 0.09s WALL ( 101 calls) v_xc : 3.34s CPU 1.74s WALL ( 101 calls) newd : 73.69s CPU 40.50s WALL ( 101 calls) mix_rho : 4.85s CPU 2.57s WALL ( 101 calls) Called by c_bands: init_us_2 : 4.25s CPU 2.18s WALL ( 2030 calls) cegterg : 6706.16s CPU 5983.05s WALL ( 1209 calls) Called by sum_band: sum_band:bec : 72.59s CPU 36.75s WALL ( 1010 calls) addusdens : 16.74s CPU 10.83s WALL ( 101 calls) Called by *egterg: h_psi : 3515.84s CPU 2787.53s WALL ( 12484 calls) s_psi : 391.09s CPU 390.51s WALL ( 12484 calls) g_psi : 3.82s CPU 3.93s WALL ( 11265 calls) cdiaghg : 1982.64s CPU 1992.80s WALL ( 12464 calls) cegterg:over : 357.52s CPU 357.73s WALL ( 11265 calls) cegterg:upda : 210.41s CPU 211.76s WALL ( 11265 calls) cegterg:last : 157.27s CPU 157.62s WALL ( 2714 calls) cdiaghg:chol : 93.25s CPU 94.13s WALL ( 12464 calls) cdiaghg:inve : 79.81s CPU 80.56s WALL ( 12464 calls) cdiaghg:para : 172.10s CPU 176.11s WALL ( 24928 calls) Called by h_psi: h_psi:vloc : 2988.16s CPU 2260.62s WALL ( 12484 calls) h_psi:vnl : 521.30s CPU 520.77s WALL ( 12484 calls) add_vuspsi : 265.70s CPU 267.99s WALL ( 12484 calls) General routines calbec : 343.87s CPU 297.75s WALL ( 13494 calls) fft : 12.79s CPU 6.80s WALL ( 3133 calls) ffts : 2.17s CPU 1.16s WALL ( 808 calls) fftw : 3271.82s CPU 2377.80s WALL ( 7457832 calls) interpolate : 4.24s CPU 2.23s WALL ( 808 calls) davcio : 0.01s CPU 0.16s WALL ( 28 calls) Parallel routines fft_scatter : 1850.70s CPU 1603.78s WALL ( 7461773 calls) PWSCF : 2h 4m CPU 1h46m WALL This run was terminated on: 9:14:45 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=