Program PWSCF v.5.1.1 starts on 28Nov2015 at 20: 2:33 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 37 10 5109 1417 216 Max 87 38 11 5115 1460 221 Sum 4161 1779 511 245379 68897 10487 bravais-lattice index = 14 lattice parameter (alat) = 9.3938 a.u. unit-cell volume = 1487.5495 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.393828 celldm(2)= 1.296520 celldm(3)= 1.443372 celldm(4)= 0.283647 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 1.296520 0.000000 ) a(3) = ( 0.000000 0.409408 1.384090 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.771296 -0.228146 ) b(3) = ( 0.000000 0.000000 0.722496 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1806240), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3612481), wk = 0.0104167 k( 4) = ( 0.0000000 0.1928239 -0.0570365), wk = 0.0208333 k( 5) = ( 0.0000000 0.1928239 0.1235875), wk = 0.0208333 k( 6) = ( 0.0000000 0.1928239 -0.4182846), wk = 0.0208333 k( 7) = ( 0.0000000 0.1928239 -0.2376605), wk = 0.0208333 k( 8) = ( 0.0000000 -0.3856478 0.1140730), wk = 0.0104167 k( 9) = ( 0.0000000 -0.3856478 0.2946971), wk = 0.0208333 k( 10) = ( 0.0000000 -0.3856478 -0.2471750), wk = 0.0104167 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 0.1806240), wk = 0.0416667 k( 13) = ( 0.1666667 -0.0000000 -0.3612481), wk = 0.0208333 k( 14) = ( 0.1666667 0.1928239 -0.0570365), wk = 0.0416667 k( 15) = ( 0.1666667 0.1928239 0.1235875), wk = 0.0416667 k( 16) = ( 0.1666667 0.1928239 -0.4182846), wk = 0.0416667 k( 17) = ( 0.1666667 0.1928239 -0.2376605), wk = 0.0416667 k( 18) = ( 0.1666667 -0.3856478 0.1140730), wk = 0.0208333 k( 19) = ( 0.1666667 -0.3856478 0.2946971), wk = 0.0416667 k( 20) = ( 0.1666667 -0.3856478 -0.2471750), wk = 0.0208333 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.3333333 -0.0000000 0.1806240), wk = 0.0416667 k( 23) = ( 0.3333333 -0.0000000 -0.3612481), wk = 0.0208333 k( 24) = ( 0.3333333 0.1928239 -0.0570365), wk = 0.0416667 k( 25) = ( 0.3333333 0.1928239 0.1235875), wk = 0.0416667 k( 26) = ( 0.3333333 0.1928239 -0.4182846), wk = 0.0416667 k( 27) = ( 0.3333333 0.1928239 -0.2376605), wk = 0.0416667 k( 28) = ( 0.3333333 -0.3856478 0.1140730), wk = 0.0208333 k( 29) = ( 0.3333333 -0.3856478 0.2946971), wk = 0.0416667 k( 30) = ( 0.3333333 -0.3856478 -0.2471750), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 32) = ( -0.5000000 0.0000000 0.1806240), wk = 0.0208333 k( 33) = ( -0.5000000 0.0000000 -0.3612481), wk = 0.0104167 k( 34) = ( -0.5000000 0.1928239 -0.0570365), wk = 0.0208333 k( 35) = ( -0.5000000 0.1928239 0.1235875), wk = 0.0208333 k( 36) = ( -0.5000000 0.1928239 -0.4182846), wk = 0.0208333 k( 37) = ( -0.5000000 0.1928239 -0.2376605), wk = 0.0208333 k( 38) = ( -0.5000000 -0.3856478 0.1140730), wk = 0.0104167 k( 39) = ( -0.5000000 -0.3856478 0.2946971), wk = 0.0208333 k( 40) = ( -0.5000000 -0.3856478 -0.2471750), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0208333 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0416667 k( 13) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0208333 k( 14) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 16) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0416667 k( 18) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0208333 k( 19) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0416667 k( 20) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0416667 k( 23) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0208333 k( 24) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 25) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 26) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 27) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0416667 k( 28) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0208333 k( 29) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0416667 k( 30) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 32) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 33) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 34) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 35) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0208333 k( 38) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 39) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 245379 G-vectors FFT dimensions: ( 64, 90, 96) Smooth grid: 68897 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 378, 96) NL pseudopotentials 0.75 Mb ( 189, 260) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.04 Mb ( 5113) G-vector shells 0.04 Mb ( 5113) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.21 Mb ( 378, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.76 Mb ( 260, 2, 96) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.99842, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 64.9 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 105.0 secs total energy = -616.82691864 Ry Harris-Foulkes estimate = -618.81999466 Ry estimated scf accuracy < 4.30315825 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 151.7 secs total energy = -616.42987207 Ry Harris-Foulkes estimate = -619.86347723 Ry estimated scf accuracy < 20.68343814 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.38E-03, avg # of iterations = 4.3 total cpu time spent up to now is 197.5 secs total energy = -618.30298727 Ry Harris-Foulkes estimate = -618.36629078 Ry estimated scf accuracy < 0.37144328 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-04, avg # of iterations = 2.1 total cpu time spent up to now is 240.5 secs total energy = -618.32099291 Ry Harris-Foulkes estimate = -618.34236671 Ry estimated scf accuracy < 0.08031822 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.9 total cpu time spent up to now is 288.6 secs total energy = -618.33872203 Ry Harris-Foulkes estimate = -618.34286999 Ry estimated scf accuracy < 0.02873246 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 1.8 total cpu time spent up to now is 320.9 secs total energy = -618.33971737 Ry Harris-Foulkes estimate = -618.34073510 Ry estimated scf accuracy < 0.00447629 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 4.1 total cpu time spent up to now is 370.8 secs total energy = -618.34075578 Ry Harris-Foulkes estimate = -618.34138022 Ry estimated scf accuracy < 0.00407501 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 400.9 secs total energy = -618.34125459 Ry Harris-Foulkes estimate = -618.34117626 Ry estimated scf accuracy < 0.00028337 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 4.0 total cpu time spent up to now is 455.4 secs total energy = -618.34132984 Ry Harris-Foulkes estimate = -618.34139380 Ry estimated scf accuracy < 0.00019925 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 492.0 secs total energy = -618.34121010 Ry Harris-Foulkes estimate = -618.34136976 Ry estimated scf accuracy < 0.00016335 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 531.2 secs total energy = -618.34119017 Ry Harris-Foulkes estimate = -618.34126526 Ry estimated scf accuracy < 0.00016765 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.9 total cpu time spent up to now is 572.9 secs total energy = -618.33092591 Ry Harris-Foulkes estimate = -618.34125263 Ry estimated scf accuracy < 0.00018831 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 636.8 secs total energy = -618.32842350 Ry Harris-Foulkes estimate = -618.33219208 Ry estimated scf accuracy < 0.00043180 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.6 total cpu time spent up to now is 711.1 secs total energy = -618.34150579 Ry Harris-Foulkes estimate = -618.33357134 Ry estimated scf accuracy < 0.00069021 Ry iteration # 15 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.7 total cpu time spent up to now is 775.2 secs total energy = -618.33840108 Ry Harris-Foulkes estimate = -618.34238353 Ry estimated scf accuracy < 0.00024705 Ry iteration # 16 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.9 total cpu time spent up to now is 827.3 secs total energy = -618.33675218 Ry Harris-Foulkes estimate = -618.33868940 Ry estimated scf accuracy < 0.00018668 Ry iteration # 17 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 866.2 secs total energy = -618.34163691 Ry Harris-Foulkes estimate = -618.33681288 Ry estimated scf accuracy < 0.00019730 Ry iteration # 18 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 913.2 secs total energy = -618.34229815 Ry Harris-Foulkes estimate = -618.34187924 Ry estimated scf accuracy < 0.00019349 Ry iteration # 19 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 958.8 secs total energy = -618.33895579 Ry Harris-Foulkes estimate = -618.34245336 Ry estimated scf accuracy < 0.00028072 Ry iteration # 20 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.4 total cpu time spent up to now is 1007.9 secs total energy = -618.33876628 Ry Harris-Foulkes estimate = -618.33929135 Ry estimated scf accuracy < 0.00019559 Ry iteration # 21 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1042.5 secs total energy = -618.33608865 Ry Harris-Foulkes estimate = -618.33878062 Ry estimated scf accuracy < 0.00019013 Ry iteration # 22 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1087.9 secs total energy = -618.33532103 Ry Harris-Foulkes estimate = -618.33617793 Ry estimated scf accuracy < 0.00020567 Ry iteration # 23 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1127.3 secs total energy = -618.33993125 Ry Harris-Foulkes estimate = -618.33535290 Ry estimated scf accuracy < 0.00023875 Ry iteration # 24 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 1168.5 secs total energy = -618.33694807 Ry Harris-Foulkes estimate = -618.33999992 Ry estimated scf accuracy < 0.00017994 Ry iteration # 25 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 1232.4 secs total energy = -618.34209595 Ry Harris-Foulkes estimate = -618.33874371 Ry estimated scf accuracy < 0.00045856 Ry iteration # 26 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1262.5 secs total energy = -618.34105100 Ry Harris-Foulkes estimate = -618.34209997 Ry estimated scf accuracy < 0.00048051 Ry iteration # 27 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.4 total cpu time spent up to now is 1310.3 secs total energy = -618.33955902 Ry Harris-Foulkes estimate = -618.34133088 Ry estimated scf accuracy < 0.00027857 Ry iteration # 28 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1348.1 secs total energy = -618.32865712 Ry Harris-Foulkes estimate = -618.33960800 Ry estimated scf accuracy < 0.00022945 Ry iteration # 29 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.2 total cpu time spent up to now is 1411.1 secs total energy = -618.33395398 Ry Harris-Foulkes estimate = -618.32943078 Ry estimated scf accuracy < 0.00025413 Ry iteration # 30 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1448.5 secs total energy = -618.33579251 Ry Harris-Foulkes estimate = -618.33396560 Ry estimated scf accuracy < 0.00022895 Ry iteration # 31 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1479.5 secs total energy = -618.33677956 Ry Harris-Foulkes estimate = -618.33579465 Ry estimated scf accuracy < 0.00023434 Ry iteration # 32 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1509.6 secs total energy = -618.33616379 Ry Harris-Foulkes estimate = -618.33678188 Ry estimated scf accuracy < 0.00024418 Ry iteration # 33 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1544.9 secs total energy = -618.33469971 Ry Harris-Foulkes estimate = -618.33617979 Ry estimated scf accuracy < 0.00028756 Ry iteration # 34 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1581.3 secs total energy = -618.33760340 Ry Harris-Foulkes estimate = -618.33472864 Ry estimated scf accuracy < 0.00037938 Ry iteration # 35 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1615.8 secs total energy = -618.30193395 Ry Harris-Foulkes estimate = -618.33761358 Ry estimated scf accuracy < 0.00031625 Ry iteration # 36 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 5.8 total cpu time spent up to now is 1697.7 secs total energy = -618.29711269 Ry Harris-Foulkes estimate = -618.32344893 Ry estimated scf accuracy < 0.00894372 Ry iteration # 37 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 5.0 total cpu time spent up to now is 1777.2 secs total energy = -618.32407094 Ry Harris-Foulkes estimate = -618.32122694 Ry estimated scf accuracy < 0.00031420 Ry iteration # 38 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.1 total cpu time spent up to now is 1816.8 secs total energy = -618.32008927 Ry Harris-Foulkes estimate = -618.32411093 Ry estimated scf accuracy < 0.00038082 Ry iteration # 39 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.5 total cpu time spent up to now is 1866.9 secs total energy = -618.32264479 Ry Harris-Foulkes estimate = -618.32028757 Ry estimated scf accuracy < 0.00078751 Ry iteration # 40 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1902.2 secs total energy = -618.32649633 Ry Harris-Foulkes estimate = -618.32266316 Ry estimated scf accuracy < 0.00096039 Ry iteration # 41 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1938.4 secs total energy = -618.32514366 Ry Harris-Foulkes estimate = -618.32650822 Ry estimated scf accuracy < 0.00094864 Ry iteration # 42 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1974.6 secs total energy = -618.33347383 Ry Harris-Foulkes estimate = -618.32517228 Ry estimated scf accuracy < 0.00129781 Ry iteration # 43 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2016.3 secs total energy = -618.33660034 Ry Harris-Foulkes estimate = -618.33356004 Ry estimated scf accuracy < 0.00079441 Ry iteration # 44 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2053.1 secs total energy = -618.34040798 Ry Harris-Foulkes estimate = -618.33661501 Ry estimated scf accuracy < 0.00063925 Ry iteration # 45 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2097.0 secs total energy = -618.33651088 Ry Harris-Foulkes estimate = -618.34048219 Ry estimated scf accuracy < 0.00038002 Ry iteration # 46 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2158.1 secs total energy = -618.33669977 Ry Harris-Foulkes estimate = -618.33742164 Ry estimated scf accuracy < 0.00014948 Ry iteration # 47 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2206.4 secs total energy = -618.33983881 Ry Harris-Foulkes estimate = -618.33691534 Ry estimated scf accuracy < 0.00021386 Ry iteration # 48 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2243.2 secs total energy = -618.34148263 Ry Harris-Foulkes estimate = -618.33985780 Ry estimated scf accuracy < 0.00025671 Ry iteration # 49 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.4 total cpu time spent up to now is 2280.2 secs total energy = -618.33855036 Ry Harris-Foulkes estimate = -618.34150375 Ry estimated scf accuracy < 0.00031802 Ry iteration # 50 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.7 total cpu time spent up to now is 2347.6 secs total energy = -618.32115160 Ry Harris-Foulkes estimate = -618.33952486 Ry estimated scf accuracy < 0.00112468 Ry iteration # 51 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 5.0 total cpu time spent up to now is 2417.6 secs total energy = -618.31475678 Ry Harris-Foulkes estimate = -618.32653841 Ry estimated scf accuracy < 0.00025478 Ry iteration # 52 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.8 total cpu time spent up to now is 2487.9 secs total energy = -618.33536972 Ry Harris-Foulkes estimate = -618.31554256 Ry estimated scf accuracy < 0.00095006 Ry iteration # 53 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2551.8 secs total energy = -618.33426684 Ry Harris-Foulkes estimate = -618.33619060 Ry estimated scf accuracy < 0.00024631 Ry iteration # 54 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2589.9 secs total energy = -618.32442079 Ry Harris-Foulkes estimate = -618.33431102 Ry estimated scf accuracy < 0.00033619 Ry iteration # 55 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2644.7 secs total energy = -618.33719820 Ry Harris-Foulkes estimate = -618.32475845 Ry estimated scf accuracy < 0.00092178 Ry iteration # 56 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2695.1 secs total energy = -618.32948745 Ry Harris-Foulkes estimate = -618.33746242 Ry estimated scf accuracy < 0.00037606 Ry iteration # 57 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2742.4 secs total energy = -618.33906375 Ry Harris-Foulkes estimate = -618.32967752 Ry estimated scf accuracy < 0.00084950 Ry iteration # 58 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2807.2 secs total energy = -618.34169172 Ry Harris-Foulkes estimate = -618.34039323 Ry estimated scf accuracy < 0.00015304 Ry iteration # 59 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2845.7 secs total energy = -618.33565242 Ry Harris-Foulkes estimate = -618.34174403 Ry estimated scf accuracy < 0.00018679 Ry iteration # 60 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.2 total cpu time spent up to now is 2908.5 secs total energy = -618.33362238 Ry Harris-Foulkes estimate = -618.33683166 Ry estimated scf accuracy < 0.00027383 Ry iteration # 61 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.7 total cpu time spent up to now is 2976.7 secs total energy = -618.34230076 Ry Harris-Foulkes estimate = -618.33471866 Ry estimated scf accuracy < 0.00108170 Ry iteration # 62 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3022.3 secs total energy = -618.33816535 Ry Harris-Foulkes estimate = -618.34239732 Ry estimated scf accuracy < 0.00082842 Ry iteration # 63 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 5.3 negative rho (up, down): 5.485E-03 0.000E+00 total cpu time spent up to now is 3099.2 secs total energy = -618.33772079 Ry Harris-Foulkes estimate = -618.34145778 Ry estimated scf accuracy < 0.00546189 Ry iteration # 64 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 15.3 negative rho (up, down): 3.315E-03 0.000E+00 total cpu time spent up to now is 3238.3 secs total energy = -617.96803970 Ry Harris-Foulkes estimate = -618.40842607 Ry estimated scf accuracy < 0.44391078 Ry iteration # 65 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 13.9 negative rho (up, down): 1.047E-04 0.000E+00 total cpu time spent up to now is 3387.8 secs total energy = -618.28971363 Ry Harris-Foulkes estimate = -618.26701685 Ry estimated scf accuracy < 0.00417691 Ry iteration # 66 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.3 negative rho (up, down): 2.075E-05 0.000E+00 total cpu time spent up to now is 3458.9 secs total energy = -618.29878907 Ry Harris-Foulkes estimate = -618.29307648 Ry estimated scf accuracy < 0.00115233 Ry iteration # 67 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 negative rho (up, down): 6.530E-08 0.000E+00 total cpu time spent up to now is 3524.0 secs total energy = -618.30755275 Ry Harris-Foulkes estimate = -618.29926443 Ry estimated scf accuracy < 0.00072660 Ry iteration # 68 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.6 total cpu time spent up to now is 3579.9 secs total energy = -618.31827725 Ry Harris-Foulkes estimate = -618.30785666 Ry estimated scf accuracy < 0.00043381 Ry iteration # 69 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3632.2 secs total energy = -618.31855775 Ry Harris-Foulkes estimate = -618.31853168 Ry estimated scf accuracy < 0.00027194 Ry iteration # 70 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3679.0 secs total energy = -618.32826054 Ry Harris-Foulkes estimate = -618.31873183 Ry estimated scf accuracy < 0.00040002 Ry iteration # 71 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.6 total cpu time spent up to now is 3722.8 secs total energy = -618.32248536 Ry Harris-Foulkes estimate = -618.32837318 Ry estimated scf accuracy < 0.00027830 Ry iteration # 72 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3770.4 secs total energy = -618.34059416 Ry Harris-Foulkes estimate = -618.32274842 Ry estimated scf accuracy < 0.00062968 Ry iteration # 73 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.2 total cpu time spent up to now is 3839.9 secs total energy = -618.33661373 Ry Harris-Foulkes estimate = -618.34186937 Ry estimated scf accuracy < 0.00016865 Ry iteration # 74 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.4 total cpu time spent up to now is 3909.0 secs total energy = -618.33882364 Ry Harris-Foulkes estimate = -618.33809846 Ry estimated scf accuracy < 0.00052764 Ry iteration # 75 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3965.7 secs total energy = -618.34200742 Ry Harris-Foulkes estimate = -618.33931568 Ry estimated scf accuracy < 0.00130081 Ry iteration # 76 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4023.9 secs total energy = -618.33595984 Ry Harris-Foulkes estimate = -618.34259414 Ry estimated scf accuracy < 0.00055738 Ry iteration # 77 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4080.5 secs total energy = -618.33926392 Ry Harris-Foulkes estimate = -618.33647698 Ry estimated scf accuracy < 0.00026038 Ry iteration # 78 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4119.2 secs total energy = -618.34035837 Ry Harris-Foulkes estimate = -618.33928643 Ry estimated scf accuracy < 0.00028517 Ry iteration # 79 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4156.6 secs total energy = -618.33983521 Ry Harris-Foulkes estimate = -618.34036548 Ry estimated scf accuracy < 0.00030767 Ry iteration # 80 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4192.0 secs total energy = -618.33980534 Ry Harris-Foulkes estimate = -618.33984212 Ry estimated scf accuracy < 0.00028810 Ry iteration # 81 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4222.5 secs total energy = -618.33526872 Ry Harris-Foulkes estimate = -618.33980705 Ry estimated scf accuracy < 0.00027793 Ry iteration # 82 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.7 total cpu time spent up to now is 4272.2 secs total energy = -618.33712379 Ry Harris-Foulkes estimate = -618.33549877 Ry estimated scf accuracy < 0.00020171 Ry iteration # 83 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4303.7 secs total energy = -618.33448409 Ry Harris-Foulkes estimate = -618.33712587 Ry estimated scf accuracy < 0.00019641 Ry iteration # 84 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.1 total cpu time spent up to now is 4349.6 secs total energy = -618.33463053 Ry Harris-Foulkes estimate = -618.33459108 Ry estimated scf accuracy < 0.00020191 Ry iteration # 85 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.2 total cpu time spent up to now is 4424.1 secs total energy = -618.33058969 Ry Harris-Foulkes estimate = -618.33879322 Ry estimated scf accuracy < 0.00113095 Ry iteration # 86 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.8 total cpu time spent up to now is 4502.1 secs total energy = -618.33984439 Ry Harris-Foulkes estimate = -618.33396839 Ry estimated scf accuracy < 0.00019947 Ry iteration # 87 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4548.7 secs total energy = -618.33967148 Ry Harris-Foulkes estimate = -618.33997794 Ry estimated scf accuracy < 0.00022042 Ry iteration # 88 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4583.0 secs total energy = -618.33839384 Ry Harris-Foulkes estimate = -618.33967762 Ry estimated scf accuracy < 0.00021074 Ry iteration # 89 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4620.2 secs total energy = -618.33928634 Ry Harris-Foulkes estimate = -618.33842851 Ry estimated scf accuracy < 0.00019504 Ry iteration # 90 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4650.4 secs total energy = -618.33554587 Ry Harris-Foulkes estimate = -618.33928683 Ry estimated scf accuracy < 0.00019207 Ry iteration # 91 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.5 total cpu time spent up to now is 4698.7 secs total energy = -618.33847177 Ry Harris-Foulkes estimate = -618.33569204 Ry estimated scf accuracy < 0.00020122 Ry iteration # 92 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4734.3 secs total energy = -618.33879357 Ry Harris-Foulkes estimate = -618.33848153 Ry estimated scf accuracy < 0.00018458 Ry iteration # 93 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4764.5 secs total energy = -618.34193436 Ry Harris-Foulkes estimate = -618.33879573 Ry estimated scf accuracy < 0.00019028 Ry iteration # 94 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.5 total cpu time spent up to now is 4814.3 secs total energy = -618.34160330 Ry Harris-Foulkes estimate = -618.34221514 Ry estimated scf accuracy < 0.00019043 Ry iteration # 95 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4866.5 secs total energy = -618.33942608 Ry Harris-Foulkes estimate = -618.34186899 Ry estimated scf accuracy < 0.00032285 Ry iteration # 96 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 4920.1 secs total energy = -618.33463402 Ry Harris-Foulkes estimate = -618.33988946 Ry estimated scf accuracy < 0.00019441 Ry iteration # 97 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 3.1 total cpu time spent up to now is 4968.0 secs total energy = -618.33980967 Ry Harris-Foulkes estimate = -618.33486916 Ry estimated scf accuracy < 0.00021623 Ry iteration # 98 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.3 total cpu time spent up to now is 5009.7 secs total energy = -618.33113829 Ry Harris-Foulkes estimate = -618.33988895 Ry estimated scf accuracy < 0.00018102 Ry iteration # 99 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5066.5 secs total energy = -618.33100013 Ry Harris-Foulkes estimate = -618.33157107 Ry estimated scf accuracy < 0.00032964 Ry iteration #100 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5103.4 secs total energy = -618.33095947 Ry Harris-Foulkes estimate = -618.33103219 Ry estimated scf accuracy < 0.00043769 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CrxClOx2.save init_run : 21.18s CPU 35.34s WALL ( 1 calls) electrons : 4955.31s CPU 5038.66s WALL ( 1 calls) Called by init_run: wfcinit : 12.15s CPU 13.52s WALL ( 1 calls) potinit : 0.66s CPU 3.30s WALL ( 1 calls) Called by electrons: c_bands : 4312.51s CPU 4389.54s WALL ( 100 calls) sum_band : 530.57s CPU 534.52s WALL ( 100 calls) v_of_rho : 2.02s CPU 3.43s WALL ( 101 calls) v_h : 0.17s CPU 0.32s WALL ( 101 calls) v_xc : 1.84s CPU 2.49s WALL ( 101 calls) newd : 107.21s CPU 107.61s WALL ( 101 calls) mix_rho : 2.44s CPU 3.68s WALL ( 100 calls) Called by c_bands: init_us_2 : 5.36s CPU 7.32s WALL ( 8040 calls) cegterg : 4186.99s CPU 4262.97s WALL ( 4000 calls) Called by sum_band: sum_band:bec : 50.68s CPU 50.86s WALL ( 4000 calls) addusdens : 52.63s CPU 52.81s WALL ( 100 calls) Called by *egterg: h_psi : 2053.35s CPU 2071.48s WALL ( 17094 calls) s_psi : 261.50s CPU 261.92s WALL ( 17094 calls) g_psi : 3.95s CPU 4.07s WALL ( 13054 calls) cdiaghg : 1169.05s CPU 1167.97s WALL ( 17054 calls) cegterg:over : 324.87s CPU 323.70s WALL ( 13054 calls) cegterg:upda : 107.03s CPU 109.54s WALL ( 13054 calls) cegterg:last : 58.49s CPU 59.36s WALL ( 4303 calls) Called by h_psi: h_psi:vloc : 1545.41s CPU 1556.60s WALL ( 17094 calls) h_psi:vnl : 504.61s CPU 510.13s WALL ( 17094 calls) add_vuspsi : 206.79s CPU 212.34s WALL ( 17094 calls) General routines calbec : 399.66s CPU 400.15s WALL ( 21094 calls) fft : 4.81s CPU 6.67s WALL ( 3123 calls) ffts : 0.40s CPU 0.40s WALL ( 804 calls) fftw : 1714.31s CPU 1715.39s WALL ( 5184612 calls) interpolate : 1.51s CPU 1.56s WALL ( 804 calls) davcio : 0.00s CPU 1.88s WALL ( 58 calls) Parallel routines fft_scatter : 1033.94s CPU 992.61s WALL ( 5188539 calls) PWSCF : 1h23m CPU 1h25m WALL This run was terminated on: 21:27:39 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=