Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:21 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), running on 72 processors 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 177 76 21 10841 3073 439 Max 178 77 22 10845 3119 444 Sum 12787 5541 1513 780695 222435 31801 bravais-lattice index = 14 lattice parameter (alat) = 17.2627 a.u. unit-cell volume = 3633.7810 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 17.262699 celldm(2)= 1.000000 celldm(3)= 0.734535 celldm(4)= 0.154134 celldm(5)= 0.154134 celldm(6)= -0.144370 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.144370 0.989524 0.000000 ) a(3) = ( 0.113217 0.130933 0.713849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.145898 -0.185361 ) b(2) = ( 0.000000 1.010587 -0.185361 ) b(3) = ( 0.000000 0.000000 1.400856 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Ba 10.00 137.32700 Ba( 1.00) Pd 18.00 106.42000 Pd( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3502141), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7004281), wk = 0.0277778 k( 4) = ( 0.0000000 0.3368624 -0.0617869), wk = 0.0555556 k( 5) = ( 0.0000000 0.3368624 0.2884272), wk = 0.0555556 k( 6) = ( 0.0000000 0.3368624 -0.7622150), wk = 0.0555556 k( 7) = ( 0.0000000 0.3368624 -0.4120009), wk = 0.0555556 k( 8) = ( 0.3333333 0.0486327 -0.0617869), wk = 0.0555556 k( 9) = ( 0.3333333 0.0486327 0.2884272), wk = 0.0555556 k( 10) = ( 0.3333333 0.0486327 -0.7622150), wk = 0.0555556 k( 11) = ( 0.3333333 0.0486327 -0.4120009), wk = 0.0555556 k( 12) = ( 0.3333333 0.3854951 -0.1235737), wk = 0.0555556 k( 13) = ( 0.3333333 0.3854951 0.2266403), wk = 0.0555556 k( 14) = ( 0.3333333 0.3854951 -0.8240019), wk = 0.0555556 k( 15) = ( 0.3333333 0.3854951 -0.4737878), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2882296 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2882296 0.3502141), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2882296 -0.7004281), wk = 0.0555556 k( 19) = ( 0.3333333 -0.2882296 -0.3502141), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 780695 G-vectors FFT dimensions: ( 135, 135, 96) Smooth grid: 222435 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 788, 68) NL pseudopotentials 0.83 Mb ( 394, 138) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.08 Mb ( 10844) G-vector shells 0.08 Mb ( 10752) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 788, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.29 Mb ( 138, 2, 68) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 55.96516, renormalised to 56.00000 Starting wfc are 60 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 11.5 secs per-process dynamical memory: 79.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 23.8 secs total energy = -641.30771843 Ry Harris-Foulkes estimate = -644.88859671 Ry estimated scf accuracy < 4.17443837 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-03, avg # of iterations = 7.4 total cpu time spent up to now is 42.4 secs total energy = -636.41184352 Ry Harris-Foulkes estimate = -666.03319597 Ry estimated scf accuracy < 178.74635821 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-03, avg # of iterations = 11.9 total cpu time spent up to now is 64.1 secs total energy = -643.38564571 Ry Harris-Foulkes estimate = -643.62124441 Ry estimated scf accuracy < 0.81860620 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 4.6 total cpu time spent up to now is 76.7 secs total energy = -643.95688982 Ry Harris-Foulkes estimate = -643.98466122 Ry estimated scf accuracy < 0.34538584 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 2.5 total cpu time spent up to now is 87.2 secs total energy = -644.11414189 Ry Harris-Foulkes estimate = -644.21228685 Ry estimated scf accuracy < 1.03079716 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.1 total cpu time spent up to now is 96.3 secs total energy = -644.02274309 Ry Harris-Foulkes estimate = -644.12188129 Ry estimated scf accuracy < 0.71979719 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.5 total cpu time spent up to now is 105.3 secs total energy = -643.96683846 Ry Harris-Foulkes estimate = -644.03508358 Ry estimated scf accuracy < 0.35900537 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-04, avg # of iterations = 1.4 total cpu time spent up to now is 114.6 secs total energy = -643.97145593 Ry Harris-Foulkes estimate = -643.98720162 Ry estimated scf accuracy < 0.04258385 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 6.8 total cpu time spent up to now is 130.9 secs total energy = -644.07901497 Ry Harris-Foulkes estimate = -644.07675180 Ry estimated scf accuracy < 5.58694472 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.8 secs total energy = -644.20546656 Ry Harris-Foulkes estimate = -644.07967061 Ry estimated scf accuracy < 5.98994103 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 3.1 total cpu time spent up to now is 150.3 secs total energy = -643.52532562 Ry Harris-Foulkes estimate = -644.25929345 Ry estimated scf accuracy < 18.19892986 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 5.3 total cpu time spent up to now is 164.8 secs total energy = -644.03915792 Ry Harris-Foulkes estimate = -643.99530649 Ry estimated scf accuracy < 0.10250462 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 176.4 secs total energy = -644.09783995 Ry Harris-Foulkes estimate = -644.06752728 Ry estimated scf accuracy < 0.61109978 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 186.0 secs total energy = -644.08138616 Ry Harris-Foulkes estimate = -644.09970370 Ry estimated scf accuracy < 0.75026202 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 194.9 secs total energy = -644.05820851 Ry Harris-Foulkes estimate = -644.08186580 Ry estimated scf accuracy < 0.68202990 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 203.7 secs total energy = -644.04880685 Ry Harris-Foulkes estimate = -644.05918368 Ry estimated scf accuracy < 0.56097588 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 212.5 secs total energy = -644.05340137 Ry Harris-Foulkes estimate = -644.04910386 Ry estimated scf accuracy < 0.49803520 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 221.2 secs total energy = -644.07185850 Ry Harris-Foulkes estimate = -644.05346244 Ry estimated scf accuracy < 0.51789429 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 230.3 secs total energy = -643.99501444 Ry Harris-Foulkes estimate = -644.07269291 Ry estimated scf accuracy < 0.62762000 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 3.7 total cpu time spent up to now is 241.8 secs total energy = -643.92723927 Ry Harris-Foulkes estimate = -644.01045408 Ry estimated scf accuracy < 0.20095312 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 5.9 total cpu time spent up to now is 258.1 secs total energy = -644.05604509 Ry Harris-Foulkes estimate = -644.25269646 Ry estimated scf accuracy < 20.54265047 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.5 total cpu time spent up to now is 270.8 secs total energy = -643.43123000 Ry Harris-Foulkes estimate = -644.15335437 Ry estimated scf accuracy < 13.37957136 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.8 total cpu time spent up to now is 285.2 secs total energy = -644.00466804 Ry Harris-Foulkes estimate = -644.02627598 Ry estimated scf accuracy < 0.35327956 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 294.5 secs total energy = -644.00406271 Ry Harris-Foulkes estimate = -644.00704391 Ry estimated scf accuracy < 0.20572845 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 303.9 secs total energy = -643.99991637 Ry Harris-Foulkes estimate = -644.00424866 Ry estimated scf accuracy < 0.18745111 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 313.2 secs total energy = -643.99456423 Ry Harris-Foulkes estimate = -644.00016796 Ry estimated scf accuracy < 0.15916947 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 321.9 secs total energy = -643.99525213 Ry Harris-Foulkes estimate = -643.99498315 Ry estimated scf accuracy < 0.12163150 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 331.8 secs total energy = -643.99162358 Ry Harris-Foulkes estimate = -643.99532703 Ry estimated scf accuracy < 0.12204330 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 341.1 secs total energy = -643.98878622 Ry Harris-Foulkes estimate = -643.99191628 Ry estimated scf accuracy < 0.08923923 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 349.9 secs total energy = -643.97878907 Ry Harris-Foulkes estimate = -643.98927558 Ry estimated scf accuracy < 0.04387917 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 4.3 total cpu time spent up to now is 360.8 secs total energy = -644.02639389 Ry Harris-Foulkes estimate = -644.00235319 Ry estimated scf accuracy < 0.74227451 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.4 total cpu time spent up to now is 369.7 secs total energy = -643.96179774 Ry Harris-Foulkes estimate = -644.04309294 Ry estimated scf accuracy < 3.68714399 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.4 total cpu time spent up to now is 378.4 secs total energy = -643.98601999 Ry Harris-Foulkes estimate = -643.99355035 Ry estimated scf accuracy < 0.26334678 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 387.1 secs total energy = -643.98580511 Ry Harris-Foulkes estimate = -643.98874061 Ry estimated scf accuracy < 0.04616172 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 1.1 total cpu time spent up to now is 396.4 secs total energy = -643.98758021 Ry Harris-Foulkes estimate = -643.98754315 Ry estimated scf accuracy < 0.00478061 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 3.8 total cpu time spent up to now is 407.8 secs total energy = -643.98743525 Ry Harris-Foulkes estimate = -643.98896535 Ry estimated scf accuracy < 0.03008072 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 416.7 secs total energy = -643.98842495 Ry Harris-Foulkes estimate = -643.98794037 Ry estimated scf accuracy < 0.00561504 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 425.8 secs total energy = -643.98874362 Ry Harris-Foulkes estimate = -643.98912876 Ry estimated scf accuracy < 0.03234743 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 434.7 secs total energy = -643.98873160 Ry Harris-Foulkes estimate = -643.98877231 Ry estimated scf accuracy < 0.02664268 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 1.0 total cpu time spent up to now is 443.5 secs total energy = -643.98748442 Ry Harris-Foulkes estimate = -643.98873673 Ry estimated scf accuracy < 0.02609447 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 453.3 secs total energy = -643.98699162 Ry Harris-Foulkes estimate = -643.98816576 Ry estimated scf accuracy < 0.01113952 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 463.4 secs total energy = -643.98576393 Ry Harris-Foulkes estimate = -643.98847875 Ry estimated scf accuracy < 0.02416680 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 2.5 total cpu time spent up to now is 473.3 secs total energy = -643.98706566 Ry Harris-Foulkes estimate = -643.98742664 Ry estimated scf accuracy < 0.00397879 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 1.0 total cpu time spent up to now is 482.3 secs total energy = -643.98723175 Ry Harris-Foulkes estimate = -643.98727313 Ry estimated scf accuracy < 0.00029560 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-07, avg # of iterations = 3.9 total cpu time spent up to now is 493.0 secs total energy = -643.98725800 Ry Harris-Foulkes estimate = -643.98726275 Ry estimated scf accuracy < 0.00011013 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.1 total cpu time spent up to now is 502.6 secs total energy = -643.98725927 Ry Harris-Foulkes estimate = -643.98726267 Ry estimated scf accuracy < 0.00005874 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.4 total cpu time spent up to now is 511.8 secs total energy = -643.98726149 Ry Harris-Foulkes estimate = -643.98726156 Ry estimated scf accuracy < 0.00000214 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 4.8 total cpu time spent up to now is 525.5 secs total energy = -643.98726276 Ry Harris-Foulkes estimate = -643.98726278 Ry estimated scf accuracy < 0.00000035 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-10, avg # of iterations = 1.7 total cpu time spent up to now is 535.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27817 PWs) bands (ev): -81.6260 -81.6260 -81.6250 -81.6250 -50.4927 -50.4927 -50.4877 -50.4877 -46.0924 -46.0924 -46.0772 -46.0772 -45.9970 -45.9970 -45.9951 -45.9951 -30.2663 -30.2663 -30.2622 -30.2622 -16.8097 -16.8097 -16.7911 -16.7911 -14.7778 -14.7778 -14.7661 -14.7661 -14.7063 -14.7063 -14.6563 -14.6563 -1.0798 -1.0798 -0.7851 -0.7851 -0.4817 -0.4817 -0.3602 -0.3602 -0.2591 -0.2591 0.0337 0.0337 0.1219 0.1219 0.1613 0.1613 0.2918 0.2918 0.3553 0.3553 0.3616 0.3616 0.4785 0.4785 0.5244 0.5244 0.8118 0.8118 0.9685 0.9685 1.2510 1.2510 1.2938 1.2938 1.3598 1.3598 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 0.9998 0.9998 0.9996 0.9996 0.3258 0.3258 0.0163 0.0163 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 0.3502 ( 27790 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7940 -16.7940 -14.7777 -14.7777 -14.7703 -14.7703 -14.6970 -14.6970 -14.6625 -14.6625 -0.8199 -0.8199 -0.6052 -0.6052 -0.4179 -0.4179 -0.3112 -0.3112 -0.2484 -0.2484 0.0450 0.0450 0.1265 0.1265 0.1534 0.1534 0.2543 0.2543 0.2790 0.2790 0.3489 0.3489 0.3841 0.3841 0.5770 0.5770 0.7851 0.7851 0.9418 0.9418 1.0488 1.0488 1.2446 1.2446 1.3268 1.3268 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 0.9998 0.9998 0.9980 0.9980 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7004 ( 27800 PWs) bands (ev): -81.6255 -81.6255 -81.6255 -81.6255 -50.4902 -50.4902 -50.4902 -50.4902 -46.0848 -46.0848 -46.0848 -46.0848 -45.9961 -45.9961 -45.9961 -45.9961 -30.2643 -30.2643 -30.2643 -30.2643 -16.8008 -16.8008 -16.8008 -16.8008 -14.7757 -14.7757 -14.7757 -14.7757 -14.6785 -14.6785 -14.6785 -14.6785 -0.3479 -0.3479 -0.3479 -0.3479 -0.2495 -0.2495 -0.2495 -0.2495 -0.1023 -0.1023 -0.1023 -0.1023 0.0817 0.0817 0.0817 0.0817 0.1515 0.1515 0.1516 0.1516 0.2131 0.2131 0.2132 0.2132 0.6201 0.6201 0.6201 0.6201 0.9416 0.9416 0.9416 0.9416 1.4194 1.4194 1.4195 1.4195 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 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 0.3369-0.0618 ( 27812 PWs) bands (ev): -81.6260 -81.6260 -81.6250 -81.6250 -50.4927 -50.4927 -50.4877 -50.4877 -46.0924 -46.0924 -46.0772 -46.0772 -45.9970 -45.9970 -45.9951 -45.9951 -30.2663 -30.2663 -30.2622 -30.2622 -16.8096 -16.8096 -16.7912 -16.7912 -14.7777 -14.7777 -14.7662 -14.7662 -14.7062 -14.7062 -14.6564 -14.6564 -0.9743 -0.9743 -0.7688 -0.7688 -0.4833 -0.4833 -0.3614 -0.3614 -0.2635 -0.2635 -0.0680 -0.0680 0.0368 0.0368 0.1306 0.1306 0.2933 0.2933 0.3056 0.3056 0.3539 0.3539 0.4759 0.4759 0.5177 0.5177 0.8005 0.8005 1.0106 1.0106 1.1334 1.1334 1.2974 1.2974 1.3564 1.3564 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 0.9998 0.9998 0.3688 0.3688 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369 0.2884 ( 27816 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7940 -16.7940 -14.7776 -14.7776 -14.7703 -14.7703 -14.6969 -14.6969 -14.6625 -14.6625 -0.7546 -0.7546 -0.5805 -0.5805 -0.4194 -0.4194 -0.3122 -0.3122 -0.2511 -0.2511 0.0291 0.0291 0.0617 0.0617 0.1533 0.1533 0.2397 0.2397 0.2637 0.2637 0.2825 0.2825 0.3617 0.3617 0.6447 0.6447 0.7891 0.7891 1.0067 1.0067 1.0711 1.0711 1.2396 1.2396 1.4011 1.4011 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 0.9996 0.9996 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 0.3369-0.7622 ( 27780 PWs) bands (ev): -81.6255 -81.6255 -81.6255 -81.6255 -50.4902 -50.4902 -50.4902 -50.4902 -46.0848 -46.0848 -46.0848 -46.0848 -45.9961 -45.9961 -45.9961 -45.9961 -30.2643 -30.2643 -30.2643 -30.2643 -16.8008 -16.8008 -16.8007 -16.8007 -14.7759 -14.7759 -14.7756 -14.7756 -14.6785 -14.6785 -14.6784 -14.6784 -0.3503 -0.3503 -0.3467 -0.3467 -0.2542 -0.2542 -0.2491 -0.2491 -0.1176 -0.1176 0.0230 0.0230 0.0808 0.0808 0.0983 0.0983 0.1499 0.1499 0.1758 0.1758 0.2153 0.2153 0.2354 0.2354 0.4834 0.4834 0.6702 0.6702 0.9601 0.9601 1.0463 1.0463 1.2540 1.2540 1.3661 1.3661 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 0.2522 0.2522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3369-0.4120 ( 27816 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7941 -16.7941 -14.7775 -14.7775 -14.7704 -14.7704 -14.6969 -14.6969 -14.6626 -14.6626 -0.7184 -0.7184 -0.5416 -0.5416 -0.4199 -0.4199 -0.3123 -0.3123 -0.2505 -0.2505 -0.0381 -0.0381 0.0492 0.0492 0.1506 0.1506 0.2152 0.2152 0.2580 0.2580 0.2775 0.2775 0.3611 0.3611 0.6256 0.6256 0.7621 0.7621 1.0094 1.0094 1.0610 1.0610 1.2007 1.2007 1.2617 1.2617 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 0.9996 0.9996 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 0.0486-0.0618 ( 27812 PWs) bands (ev): -81.6260 -81.6260 -81.6250 -81.6250 -50.4927 -50.4927 -50.4877 -50.4877 -46.0924 -46.0924 -46.0772 -46.0772 -45.9970 -45.9970 -45.9951 -45.9951 -30.2663 -30.2663 -30.2622 -30.2622 -16.8096 -16.8096 -16.7912 -16.7912 -14.7777 -14.7777 -14.7662 -14.7662 -14.7062 -14.7062 -14.6564 -14.6564 -0.9743 -0.9743 -0.7688 -0.7688 -0.4833 -0.4833 -0.3614 -0.3614 -0.2635 -0.2635 -0.0680 -0.0680 0.0368 0.0368 0.1306 0.1306 0.2933 0.2933 0.3056 0.3056 0.3539 0.3539 0.4759 0.4759 0.5177 0.5177 0.8005 0.8005 1.0106 1.0106 1.1334 1.1334 1.2974 1.2974 1.3564 1.3564 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 0.9998 0.9998 0.3688 0.3688 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0486 0.2884 ( 27816 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7940 -16.7940 -14.7776 -14.7776 -14.7703 -14.7703 -14.6969 -14.6969 -14.6625 -14.6625 -0.7546 -0.7546 -0.5805 -0.5805 -0.4194 -0.4194 -0.3122 -0.3122 -0.2511 -0.2511 0.0291 0.0291 0.0617 0.0617 0.1533 0.1533 0.2397 0.2397 0.2637 0.2637 0.2825 0.2825 0.3617 0.3617 0.6447 0.6447 0.7891 0.7891 1.0067 1.0067 1.0711 1.0711 1.2396 1.2396 1.4010 1.4010 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 0.9996 0.9996 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 0.0486-0.7622 ( 27780 PWs) bands (ev): -81.6255 -81.6255 -81.6255 -81.6255 -50.4902 -50.4902 -50.4902 -50.4902 -46.0848 -46.0848 -46.0848 -46.0848 -45.9961 -45.9961 -45.9961 -45.9961 -30.2643 -30.2643 -30.2643 -30.2643 -16.8008 -16.8008 -16.8007 -16.8007 -14.7759 -14.7759 -14.7756 -14.7756 -14.6785 -14.6785 -14.6784 -14.6784 -0.3502 -0.3502 -0.3467 -0.3467 -0.2542 -0.2542 -0.2491 -0.2491 -0.1176 -0.1176 0.0230 0.0230 0.0808 0.0808 0.0983 0.0983 0.1500 0.1500 0.1758 0.1758 0.2153 0.2153 0.2353 0.2353 0.4834 0.4834 0.6702 0.6702 0.9601 0.9601 1.0463 1.0463 1.2540 1.2540 1.3661 1.3661 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 0.2525 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0486-0.4120 ( 27816 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7941 -16.7941 -14.7775 -14.7775 -14.7704 -14.7704 -14.6969 -14.6969 -14.6626 -14.6626 -0.7184 -0.7184 -0.5416 -0.5416 -0.4199 -0.4199 -0.3123 -0.3123 -0.2505 -0.2505 -0.0381 -0.0381 0.0492 0.0492 0.1506 0.1506 0.2152 0.2152 0.2580 0.2580 0.2775 0.2775 0.3611 0.3611 0.6256 0.6256 0.7621 0.7621 1.0094 1.0094 1.0610 1.0610 1.2007 1.2007 1.2617 1.2617 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 0.9996 0.9996 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 0.3855-0.1236 ( 27854 PWs) bands (ev): -81.6260 -81.6260 -81.6250 -81.6250 -50.4927 -50.4927 -50.4877 -50.4877 -46.0924 -46.0924 -46.0772 -46.0772 -45.9970 -45.9970 -45.9951 -45.9951 -30.2663 -30.2663 -30.2622 -30.2622 -16.8096 -16.8096 -16.7912 -16.7912 -14.7775 -14.7775 -14.7664 -14.7664 -14.7062 -14.7062 -14.6564 -14.6564 -0.9355 -0.9355 -0.7164 -0.7164 -0.4818 -0.4818 -0.3607 -0.3607 -0.2445 -0.2445 -0.0565 -0.0565 0.0372 0.0372 0.1368 0.1368 0.2928 0.2928 0.3131 0.3131 0.3508 0.3508 0.3601 0.3601 0.4811 0.4811 0.8111 0.8111 0.8689 0.8689 1.0882 1.0882 1.1583 1.1583 1.3088 1.3088 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 0.9998 0.9998 0.9997 0.9997 0.2858 0.2858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3855 0.2266 ( 27823 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7940 -16.7940 -14.7776 -14.7776 -14.7704 -14.7704 -14.6969 -14.6969 -14.6626 -14.6626 -0.7182 -0.7182 -0.5368 -0.5368 -0.4152 -0.4152 -0.3110 -0.3110 -0.2377 -0.2377 0.0253 0.0253 0.0541 0.0541 0.1579 0.1579 0.2356 0.2356 0.2596 0.2596 0.2784 0.2784 0.3527 0.3527 0.5346 0.5346 0.7098 0.7098 1.0978 1.0978 1.1196 1.1196 1.1721 1.1721 1.2682 1.2682 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 0.9998 0.9998 0.0078 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3855-0.8240 ( 27760 PWs) bands (ev): -81.6255 -81.6255 -81.6255 -81.6255 -50.4902 -50.4902 -50.4902 -50.4902 -46.0848 -46.0848 -46.0848 -46.0848 -45.9961 -45.9961 -45.9961 -45.9961 -30.2643 -30.2643 -30.2643 -30.2643 -16.8008 -16.8008 -16.8007 -16.8007 -14.7759 -14.7759 -14.7756 -14.7756 -14.6785 -14.6785 -14.6784 -14.6784 -0.3502 -0.3502 -0.3452 -0.3452 -0.2551 -0.2551 -0.2484 -0.2484 -0.0490 -0.0490 0.0547 0.0547 0.0787 0.0787 0.1125 0.1125 0.1501 0.1501 0.1820 0.1820 0.2156 0.2156 0.2507 0.2507 0.5217 0.5217 0.5425 0.5425 0.9702 0.9702 1.1128 1.1128 1.1986 1.1986 1.3977 1.3977 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 0.0198 0.0198 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3855-0.4738 ( 27815 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8070 -16.8070 -16.7941 -16.7941 -14.7774 -14.7774 -14.7706 -14.7706 -14.6969 -14.6969 -14.6626 -14.6626 -0.7031 -0.7031 -0.4760 -0.4760 -0.4126 -0.4126 -0.3110 -0.3110 -0.2202 -0.2202 0.0000 0.0000 0.0520 0.0520 0.1712 0.1712 0.2241 0.2241 0.2546 0.2546 0.2788 0.2788 0.3378 0.3378 0.4630 0.4630 0.6778 0.6778 0.9737 0.9737 1.0385 1.0385 1.2314 1.2314 1.2692 1.2692 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 0.9999 0.9999 0.6013 0.6013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2882 0.0000 ( 27848 PWs) bands (ev): -81.6260 -81.6260 -81.6250 -81.6250 -50.4927 -50.4927 -50.4877 -50.4877 -46.0924 -46.0924 -46.0772 -46.0772 -45.9970 -45.9970 -45.9951 -45.9951 -30.2663 -30.2663 -30.2622 -30.2622 -16.8096 -16.8096 -16.7912 -16.7912 -14.7775 -14.7775 -14.7664 -14.7664 -14.7062 -14.7062 -14.6564 -14.6564 -0.9394 -0.9394 -0.7187 -0.7187 -0.4841 -0.4841 -0.3621 -0.3621 -0.2605 -0.2605 -0.0906 -0.0906 0.0372 0.0372 0.1521 0.1521 0.2923 0.2923 0.3022 0.3022 0.3573 0.3573 0.4469 0.4469 0.4809 0.4809 0.8026 0.8026 0.9962 0.9962 1.0445 1.0445 1.2941 1.2941 1.3265 1.3265 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 0.9997 0.9997 0.8311 0.8311 0.2883 0.2883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2882 0.3502 ( 27828 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7941 -16.7941 -14.7775 -14.7775 -14.7705 -14.7705 -14.6969 -14.6969 -14.6626 -14.6626 -0.7100 -0.7100 -0.5028 -0.5028 -0.4210 -0.4210 -0.3132 -0.3132 -0.2447 -0.2447 -0.0250 -0.0250 0.0517 0.0517 0.1621 0.1621 0.2261 0.2261 0.2626 0.2626 0.2819 0.2819 0.3578 0.3578 0.6240 0.6240 0.7060 0.7060 1.0006 1.0006 1.0718 1.0718 1.1966 1.1966 1.3161 1.3161 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 0.9997 0.9997 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 = 0.3333-0.2882-0.7004 ( 27772 PWs) bands (ev): -81.6255 -81.6255 -81.6255 -81.6255 -50.4902 -50.4902 -50.4902 -50.4902 -46.0848 -46.0848 -46.0848 -46.0848 -45.9961 -45.9961 -45.9961 -45.9961 -30.2643 -30.2643 -30.2643 -30.2643 -16.8008 -16.8008 -16.8008 -16.8008 -14.7758 -14.7758 -14.7757 -14.7757 -14.6785 -14.6785 -14.6784 -14.6784 -0.3483 -0.3483 -0.3475 -0.3475 -0.2551 -0.2551 -0.2496 -0.2496 -0.0072 -0.0072 0.0055 0.0055 0.0890 0.0890 0.0910 0.0910 0.1577 0.1577 0.1715 0.1715 0.2282 0.2282 0.2302 0.2302 0.5678 0.5678 0.5765 0.5765 1.0132 1.0132 1.0180 1.0180 1.2329 1.2329 1.2509 1.2509 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 0.0007 0.0007 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2882-0.3502 ( 27828 PWs) bands (ev): -81.6258 -81.6258 -81.6251 -81.6251 -50.4919 -50.4919 -50.4885 -50.4885 -46.0902 -46.0902 -46.0794 -46.0794 -45.9967 -45.9967 -45.9954 -45.9954 -30.2657 -30.2657 -30.2628 -30.2628 -16.8071 -16.8071 -16.7941 -16.7941 -14.7775 -14.7775 -14.7705 -14.7705 -14.6969 -14.6969 -14.6626 -14.6626 -0.7100 -0.7100 -0.5028 -0.5028 -0.4210 -0.4210 -0.3132 -0.3132 -0.2447 -0.2447 -0.0250 -0.0250 0.0517 0.0517 0.1621 0.1621 0.2261 0.2261 0.2626 0.2626 0.2819 0.2819 0.3578 0.3578 0.6240 0.6240 0.7060 0.7060 1.0006 1.0006 1.0718 1.0718 1.1966 1.1966 1.3162 1.3162 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 0.9997 0.9997 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 0.4686 ev ! total energy = -643.98726278 Ry Harris-Foulkes estimate = -643.98726279 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -683.10304495 Ry hartree contribution = 341.77125090 Ry xc contribution = -101.49815010 Ry ewald contribution = -201.15669536 Ry smearing contrib. (-TS) = -0.00062328 Ry convergence has been achieved in 49 iterations Writing output data file BaPd.save init_run : 4.45s CPU 4.79s WALL ( 1 calls) electrons : 502.46s CPU 524.07s WALL ( 1 calls) Called by init_run: wfcinit : 2.95s CPU 3.03s WALL ( 1 calls) potinit : 0.26s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 389.24s CPU 392.41s WALL ( 49 calls) sum_band : 91.92s CPU 100.87s WALL ( 49 calls) v_of_rho : 2.11s CPU 2.11s WALL ( 50 calls) v_h : 0.20s CPU 0.20s WALL ( 50 calls) v_xc : 1.91s CPU 1.91s WALL ( 50 calls) newd : 16.62s CPU 26.21s WALL ( 50 calls) mix_rho : 1.65s CPU 1.66s WALL ( 49 calls) Called by c_bands: init_us_2 : 1.07s CPU 1.09s WALL ( 1881 calls) cegterg : 373.83s CPU 376.42s WALL ( 931 calls) Called by sum_band: sum_band:bec : 4.12s CPU 4.15s WALL ( 931 calls) addusdens : 14.18s CPU 22.48s WALL ( 49 calls) Called by *egterg: h_psi : 270.30s CPU 272.65s WALL ( 3382 calls) s_psi : 7.15s CPU 7.20s WALL ( 3382 calls) g_psi : 0.46s CPU 0.44s WALL ( 2432 calls) cdiaghg : 56.50s CPU 56.67s WALL ( 3363 calls) cegterg:over : 13.28s CPU 13.20s WALL ( 2432 calls) cegterg:upda : 10.18s CPU 10.17s WALL ( 2432 calls) cegterg:last : 4.63s CPU 4.72s WALL ( 971 calls) cdiaghg:chol : 2.32s CPU 2.35s WALL ( 3363 calls) cdiaghg:inve : 1.38s CPU 1.46s WALL ( 3363 calls) cdiaghg:para : 3.57s CPU 3.57s WALL ( 6726 calls) Called by h_psi: h_psi:vloc : 253.05s CPU 255.35s WALL ( 3382 calls) h_psi:vnl : 16.38s CPU 16.43s WALL ( 3382 calls) add_vuspsi : 7.52s CPU 7.57s WALL ( 3382 calls) General routines calbec : 12.63s CPU 12.57s WALL ( 4313 calls) fft : 5.81s CPU 5.75s WALL ( 1534 calls) ffts : 0.36s CPU 0.41s WALL ( 396 calls) fftw : 291.06s CPU 293.87s WALL ( 722620 calls) interpolate : 1.75s CPU 1.76s WALL ( 396 calls) Parallel routines fft_scatter : 191.23s CPU 192.24s WALL ( 724550 calls) PWSCF : 8m36.77s CPU 9m 5.39s WALL This run was terminated on: 22:49:26 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=