Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:22 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 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 102 59 16 6118 2691 380 Max 103 60 17 6125 2726 384 Sum 7347 4273 1161 440825 194873 27555 bravais-lattice index = 14 lattice parameter (alat) = 16.7503 a.u. unit-cell volume = 4476.7101 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 16.750342 celldm(2)= 1.028377 celldm(3)= 1.028377 celldm(4)= -0.357134 celldm(5)= -0.150138 celldm(6)= -0.150138 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.154398 1.016720 0.000000 ) a(3) = ( -0.154398 -0.394925 0.936885 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.151859 0.228812 ) b(2) = ( 0.000000 0.983555 0.414598 ) b(3) = ( 0.000000 0.000000 1.067366 ) PseudoPot. # 1 for O read from file: /users/gautes/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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 14 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 0.3557888), wk = 0.0740741 k( 3) = ( 0.0000000 0.3278516 0.1381992), wk = 0.0740741 k( 4) = ( 0.0000000 0.3278516 0.4939881), wk = 0.0740741 k( 5) = ( 0.0000000 0.3278516 -0.2175896), wk = 0.0740741 k( 6) = ( 0.3333333 0.0506196 0.0762708), wk = 0.0740741 k( 7) = ( 0.3333333 0.0506196 0.4320596), wk = 0.0740741 k( 8) = ( 0.3333333 0.0506196 -0.2795180), wk = 0.0740741 k( 9) = ( 0.3333333 0.3784712 0.2144700), wk = 0.0740741 k( 10) = ( 0.3333333 0.3784712 0.5702588), wk = 0.0740741 k( 11) = ( 0.3333333 0.3784712 -0.1413188), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2772319 -0.0619285), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2772319 0.2938603), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2772319 -0.4177173), wk = 0.0740741 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 440825 G-vectors FFT dimensions: ( 96, 100, 100) Smooth grid: 194873 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 690, 130) NL pseudopotentials 2.11 Mb ( 345, 400) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6119) G-vector shells 0.05 Mb ( 6049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.47 Mb ( 690, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.59 Mb ( 400, 2, 130) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 107.99668, renormalised to 108.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 7.594E-06 0.000E+00 total cpu time spent up to now is 36.3 secs total energy = -518.51675723 Ry Harris-Foulkes estimate = -523.73104849 Ry estimated scf accuracy < 6.99294182 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 4.0 negative rho (up, down): 9.294E-06 0.000E+00 total cpu time spent up to now is 67.8 secs total energy = -514.23073011 Ry Harris-Foulkes estimate = -530.55783170 Ry estimated scf accuracy < 60.80469898 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 4.0 negative rho (up, down): 6.573E-06 0.000E+00 total cpu time spent up to now is 96.6 secs total energy = -520.98145713 Ry Harris-Foulkes estimate = -523.68443375 Ry estimated scf accuracy < 8.87928470 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 2.0 negative rho (up, down): 7.957E-06 0.000E+00 total cpu time spent up to now is 112.9 secs total energy = -521.54439712 Ry Harris-Foulkes estimate = -523.17462269 Ry estimated scf accuracy < 9.14024704 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 1.0 negative rho (up, down): 9.885E-06 0.000E+00 total cpu time spent up to now is 128.3 secs total energy = -521.88949272 Ry Harris-Foulkes estimate = -522.93701108 Ry estimated scf accuracy < 8.86501788 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-03, avg # of iterations = 1.0 negative rho (up, down): 8.341E-06 0.000E+00 total cpu time spent up to now is 143.2 secs total energy = -522.03330245 Ry Harris-Foulkes estimate = -522.36756498 Ry estimated scf accuracy < 3.15267962 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 1.0 negative rho (up, down): 1.627E-05 0.000E+00 total cpu time spent up to now is 160.2 secs total energy = -522.21852752 Ry Harris-Foulkes estimate = -522.27698264 Ry estimated scf accuracy < 3.43741133 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 1.0 negative rho (up, down): 1.416E-05 0.000E+00 total cpu time spent up to now is 176.1 secs total energy = -522.18996283 Ry Harris-Foulkes estimate = -522.26822217 Ry estimated scf accuracy < 2.98521260 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 negative rho (up, down): 2.323E-05 0.000E+00 total cpu time spent up to now is 191.8 secs total energy = -522.21027447 Ry Harris-Foulkes estimate = -522.27912600 Ry estimated scf accuracy < 3.33360691 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 negative rho (up, down): 7.558E-05 0.000E+00 total cpu time spent up to now is 208.9 secs total energy = -522.05190398 Ry Harris-Foulkes estimate = -522.33434697 Ry estimated scf accuracy < 6.16234205 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 negative rho (up, down): 6.447E-05 0.000E+00 total cpu time spent up to now is 225.9 secs total energy = -522.22558186 Ry Harris-Foulkes estimate = -522.55274273 Ry estimated scf accuracy < 3.88650822 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 negative rho (up, down): 6.748E-05 0.000E+00 total cpu time spent up to now is 243.1 secs total energy = -522.19173829 Ry Harris-Foulkes estimate = -522.39743957 Ry estimated scf accuracy < 3.62105606 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 1.0 negative rho (up, down): 6.924E-05 0.000E+00 total cpu time spent up to now is 259.1 secs total energy = -522.20599985 Ry Harris-Foulkes estimate = -522.27266653 Ry estimated scf accuracy < 1.94416810 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.0 negative rho (up, down): 6.437E-05 0.000E+00 total cpu time spent up to now is 276.7 secs total energy = -522.22147694 Ry Harris-Foulkes estimate = -522.25306050 Ry estimated scf accuracy < 0.70702388 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.0 negative rho (up, down): 6.125E-05 0.000E+00 total cpu time spent up to now is 292.9 secs total energy = -522.19777518 Ry Harris-Foulkes estimate = -522.26747489 Ry estimated scf accuracy < 1.86252100 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.0 negative rho (up, down): 5.852E-05 0.000E+00 total cpu time spent up to now is 309.0 secs total energy = -522.21950911 Ry Harris-Foulkes estimate = -522.25996381 Ry estimated scf accuracy < 1.39040818 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.0 negative rho (up, down): 1.051E-04 0.000E+00 total cpu time spent up to now is 325.3 secs total energy = -522.02978771 Ry Harris-Foulkes estimate = -522.23884664 Ry estimated scf accuracy < 1.35303756 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 4.1 negative rho (up, down): 1.185E-04 0.000E+00 total cpu time spent up to now is 345.1 secs total energy = -521.96628343 Ry Harris-Foulkes estimate = -524.08081057 Ry estimated scf accuracy < 18.41791470 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 3.0 negative rho (up, down): 1.171E-04 0.000E+00 total cpu time spent up to now is 363.9 secs total energy = -522.16993951 Ry Harris-Foulkes estimate = -522.27667205 Ry estimated scf accuracy < 3.49470169 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-04, avg # of iterations = 1.0 negative rho (up, down): 6.817E-05 0.000E+00 total cpu time spent up to now is 380.5 secs total energy = -522.21926918 Ry Harris-Foulkes estimate = -522.22640372 Ry estimated scf accuracy < 0.20572685 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 8.056E-05 0.000E+00 total cpu time spent up to now is 397.0 secs total energy = -522.20511982 Ry Harris-Foulkes estimate = -522.23774371 Ry estimated scf accuracy < 0.90726969 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 6.704E-05 0.000E+00 total cpu time spent up to now is 411.5 secs total energy = -522.21111660 Ry Harris-Foulkes estimate = -522.22607922 Ry estimated scf accuracy < 0.29648064 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 9.700E-05 0.000E+00 total cpu time spent up to now is 427.2 secs total energy = -522.16911014 Ry Harris-Foulkes estimate = -522.27239738 Ry estimated scf accuracy < 3.33149460 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 7.919E-05 0.000E+00 total cpu time spent up to now is 442.3 secs total energy = -522.20420827 Ry Harris-Foulkes estimate = -522.23794089 Ry estimated scf accuracy < 0.63806299 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 1.156E-04 0.000E+00 total cpu time spent up to now is 459.3 secs total energy = -522.16683905 Ry Harris-Foulkes estimate = -522.31982885 Ry estimated scf accuracy < 4.07777272 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 7.507E-05 0.000E+00 total cpu time spent up to now is 474.2 secs total energy = -522.16614336 Ry Harris-Foulkes estimate = -522.22996517 Ry estimated scf accuracy < 0.87011948 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 4.2 negative rho (up, down): 1.186E-04 0.000E+00 total cpu time spent up to now is 497.1 secs total energy = -521.97987797 Ry Harris-Foulkes estimate = -522.87663548 Ry estimated scf accuracy < 14.41990222 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 negative rho (up, down): 8.945E-05 0.000E+00 total cpu time spent up to now is 517.1 secs total energy = -522.21359995 Ry Harris-Foulkes estimate = -522.22846688 Ry estimated scf accuracy < 0.85122625 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 8.032E-05 0.000E+00 total cpu time spent up to now is 533.7 secs total energy = -522.21410538 Ry Harris-Foulkes estimate = -522.22667108 Ry estimated scf accuracy < 0.62896358 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 negative rho (up, down): 7.022E-05 0.000E+00 total cpu time spent up to now is 552.9 secs total energy = -522.21847298 Ry Harris-Foulkes estimate = -522.22381930 Ry estimated scf accuracy < 0.11417678 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 1.146E-04 0.000E+00 total cpu time spent up to now is 570.1 secs total energy = -522.13274454 Ry Harris-Foulkes estimate = -522.29082951 Ry estimated scf accuracy < 5.50396105 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.0 negative rho (up, down): 9.192E-05 0.000E+00 total cpu time spent up to now is 588.8 secs total energy = -522.15117553 Ry Harris-Foulkes estimate = -522.31330604 Ry estimated scf accuracy < 3.41208412 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 8.052E-05 0.000E+00 total cpu time spent up to now is 605.3 secs total energy = -522.20249776 Ry Harris-Foulkes estimate = -522.23497774 Ry estimated scf accuracy < 1.32482623 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 8.275E-05 0.000E+00 total cpu time spent up to now is 621.5 secs total energy = -522.20388027 Ry Harris-Foulkes estimate = -522.24108457 Ry estimated scf accuracy < 0.52807701 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 9.123E-05 0.000E+00 total cpu time spent up to now is 637.6 secs total energy = -522.19832806 Ry Harris-Foulkes estimate = -522.23156167 Ry estimated scf accuracy < 1.29845619 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 1.212E-04 0.000E+00 total cpu time spent up to now is 653.8 secs total energy = -522.18768185 Ry Harris-Foulkes estimate = -522.29511961 Ry estimated scf accuracy < 3.85087271 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 negative rho (up, down): 7.416E-05 0.000E+00 total cpu time spent up to now is 669.7 secs total energy = -522.22032364 Ry Harris-Foulkes estimate = -522.22373325 Ry estimated scf accuracy < 0.08950049 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 1.033E-04 0.000E+00 total cpu time spent up to now is 685.6 secs total energy = -522.19188153 Ry Harris-Foulkes estimate = -522.27324554 Ry estimated scf accuracy < 3.68384543 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 1.225E-04 0.000E+00 total cpu time spent up to now is 702.0 secs total energy = -522.18302718 Ry Harris-Foulkes estimate = -522.27171551 Ry estimated scf accuracy < 4.43790079 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 8.124E-05 0.000E+00 total cpu time spent up to now is 717.6 secs total energy = -522.21249035 Ry Harris-Foulkes estimate = -522.23387876 Ry estimated scf accuracy < 0.31952854 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 9.870E-05 0.000E+00 total cpu time spent up to now is 733.8 secs total energy = -522.18097944 Ry Harris-Foulkes estimate = -522.24803148 Ry estimated scf accuracy < 2.27447675 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 7.331E-05 0.000E+00 total cpu time spent up to now is 750.6 secs total energy = -522.21311428 Ry Harris-Foulkes estimate = -522.22528869 Ry estimated scf accuracy < 0.29072347 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 1.003E-04 0.000E+00 total cpu time spent up to now is 769.0 secs total energy = -522.17254147 Ry Harris-Foulkes estimate = -522.27851341 Ry estimated scf accuracy < 3.48885822 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 7.458E-05 0.000E+00 total cpu time spent up to now is 786.6 secs total energy = -522.20258130 Ry Harris-Foulkes estimate = -522.23048258 Ry estimated scf accuracy < 0.30485243 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 3.3 negative rho (up, down): 1.436E-04 0.000E+00 total cpu time spent up to now is 804.8 secs total energy = -522.15257306 Ry Harris-Foulkes estimate = -522.38126306 Ry estimated scf accuracy < 6.07870412 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 2.6 negative rho (up, down): 8.169E-05 0.000E+00 total cpu time spent up to now is 825.0 secs total energy = -522.21460795 Ry Harris-Foulkes estimate = -522.22414600 Ry estimated scf accuracy < 0.35144068 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 8.738E-05 0.000E+00 total cpu time spent up to now is 843.0 secs total energy = -522.20113398 Ry Harris-Foulkes estimate = -522.24885834 Ry estimated scf accuracy < 1.06313229 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 1.045E-04 0.000E+00 total cpu time spent up to now is 859.4 secs total energy = -522.18262264 Ry Harris-Foulkes estimate = -522.27429003 Ry estimated scf accuracy < 4.15491606 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.1 negative rho (up, down): 1.273E-04 0.000E+00 total cpu time spent up to now is 875.2 secs total energy = -522.17831422 Ry Harris-Foulkes estimate = -522.35139658 Ry estimated scf accuracy < 6.01686247 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 1.0 negative rho (up, down): 7.685E-05 0.000E+00 total cpu time spent up to now is 893.1 secs total energy = -522.21850782 Ry Harris-Foulkes estimate = -522.22438717 Ry estimated scf accuracy < 0.07948141 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 1.078E-04 0.000E+00 total cpu time spent up to now is 909.7 secs total energy = -522.13912358 Ry Harris-Foulkes estimate = -522.26603701 Ry estimated scf accuracy < 3.97785591 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 3.2 negative rho (up, down): 1.439E-04 0.000E+00 total cpu time spent up to now is 927.7 secs total energy = -522.12406074 Ry Harris-Foulkes estimate = -522.40925519 Ry estimated scf accuracy < 5.70475910 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 3.0 negative rho (up, down): 7.545E-05 0.000E+00 total cpu time spent up to now is 946.2 secs total energy = -522.20938209 Ry Harris-Foulkes estimate = -522.22606509 Ry estimated scf accuracy < 0.35470784 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.1 negative rho (up, down): 9.473E-05 0.000E+00 total cpu time spent up to now is 961.3 secs total energy = -522.20269089 Ry Harris-Foulkes estimate = -522.25428747 Ry estimated scf accuracy < 0.88986674 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 7.547E-05 0.000E+00 total cpu time spent up to now is 976.5 secs total energy = -522.21648770 Ry Harris-Foulkes estimate = -522.22296332 Ry estimated scf accuracy < 0.10109359 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 3.0 negative rho (up, down): 1.090E-04 0.000E+00 total cpu time spent up to now is 993.9 secs total energy = -522.17301755 Ry Harris-Foulkes estimate = -522.30446976 Ry estimated scf accuracy < 3.82945474 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 7.260E-05 0.000E+00 total cpu time spent up to now is 1008.9 secs total energy = -522.21695112 Ry Harris-Foulkes estimate = -522.22337398 Ry estimated scf accuracy < 0.08636222 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 1.105E-04 0.000E+00 total cpu time spent up to now is 1025.8 secs total energy = -522.19387874 Ry Harris-Foulkes estimate = -522.27122808 Ry estimated scf accuracy < 3.49464380 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 1.214E-04 0.000E+00 total cpu time spent up to now is 1044.0 secs total energy = -522.19004810 Ry Harris-Foulkes estimate = -522.28144900 Ry estimated scf accuracy < 5.09955086 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 8.546E-05 0.000E+00 total cpu time spent up to now is 1061.6 secs total energy = -522.21735299 Ry Harris-Foulkes estimate = -522.22885996 Ry estimated scf accuracy < 0.18083003 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 8.643E-05 0.000E+00 total cpu time spent up to now is 1077.9 secs total energy = -522.20185350 Ry Harris-Foulkes estimate = -522.23595012 Ry estimated scf accuracy < 1.09257392 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-05, avg # of iterations = 1.0 negative rho (up, down): 6.897E-05 0.000E+00 total cpu time spent up to now is 1096.6 secs total energy = -522.22159569 Ry Harris-Foulkes estimate = -522.22216298 Ry estimated scf accuracy < 0.00451150 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-06, avg # of iterations = 6.3 negative rho (up, down): 7.708E-05 0.000E+00 total cpu time spent up to now is 1118.6 secs total energy = -522.21412725 Ry Harris-Foulkes estimate = -522.22988207 Ry estimated scf accuracy < 1.00940891 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-06, avg # of iterations = 1.0 negative rho (up, down): 6.784E-05 0.000E+00 total cpu time spent up to now is 1135.0 secs total energy = -522.22142531 Ry Harris-Foulkes estimate = -522.22213464 Ry estimated scf accuracy < 0.00359187 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.0 negative rho (up, down): 7.345E-05 0.000E+00 total cpu time spent up to now is 1152.9 secs total energy = -522.21498884 Ry Harris-Foulkes estimate = -522.22795643 Ry estimated scf accuracy < 0.50175961 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.33E-06, avg # of iterations = 4.5 negative rho (up, down): 9.215E-05 0.000E+00 total cpu time spent up to now is 1175.8 secs total energy = -522.20987230 Ry Harris-Foulkes estimate = -522.23172469 Ry estimated scf accuracy < 1.37808989 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.1 negative rho (up, down): 7.054E-05 0.000E+00 total cpu time spent up to now is 1195.0 secs total energy = -522.22038986 Ry Harris-Foulkes estimate = -522.22322549 Ry estimated scf accuracy < 0.10655938 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.902E-05 0.000E+00 total cpu time spent up to now is 1210.7 secs total energy = -522.22107425 Ry Harris-Foulkes estimate = -522.22294761 Ry estimated scf accuracy < 0.09574661 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.930E-05 0.000E+00 total cpu time spent up to now is 1227.5 secs total energy = -522.22114976 Ry Harris-Foulkes estimate = -522.22288662 Ry estimated scf accuracy < 0.14873951 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.726E-05 0.000E+00 total cpu time spent up to now is 1243.0 secs total energy = -522.22194717 Ry Harris-Foulkes estimate = -522.22218719 Ry estimated scf accuracy < 0.00440079 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.1 negative rho (up, down): 6.807E-05 0.000E+00 total cpu time spent up to now is 1257.9 secs total energy = -522.22032248 Ry Harris-Foulkes estimate = -522.22341309 Ry estimated scf accuracy < 0.05948594 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.747E-05 0.000E+00 total cpu time spent up to now is 1273.4 secs total energy = -522.22174495 Ry Harris-Foulkes estimate = -522.22260366 Ry estimated scf accuracy < 0.02133471 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.776E-05 0.000E+00 total cpu time spent up to now is 1289.9 secs total energy = -522.22149904 Ry Harris-Foulkes estimate = -522.22264018 Ry estimated scf accuracy < 0.07690198 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.745E-05 0.000E+00 total cpu time spent up to now is 1306.7 secs total energy = -522.22160691 Ry Harris-Foulkes estimate = -522.22250234 Ry estimated scf accuracy < 0.01812166 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.768E-05 0.000E+00 total cpu time spent up to now is 1324.8 secs total energy = -522.22149496 Ry Harris-Foulkes estimate = -522.22258989 Ry estimated scf accuracy < 0.04618798 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.765E-05 0.000E+00 total cpu time spent up to now is 1341.6 secs total energy = -522.22146808 Ry Harris-Foulkes estimate = -522.22246128 Ry estimated scf accuracy < 0.04323893 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.800E-05 0.000E+00 total cpu time spent up to now is 1360.1 secs total energy = -522.22111098 Ry Harris-Foulkes estimate = -522.22284092 Ry estimated scf accuracy < 0.08815411 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.972E-05 0.000E+00 total cpu time spent up to now is 1378.9 secs total energy = -522.22077487 Ry Harris-Foulkes estimate = -522.22319174 Ry estimated scf accuracy < 0.13500739 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 8.867E-05 0.000E+00 total cpu time spent up to now is 1395.5 secs total energy = -522.21584292 Ry Harris-Foulkes estimate = -522.22853821 Ry estimated scf accuracy < 1.42078888 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 7.126E-05 0.000E+00 total cpu time spent up to now is 1412.3 secs total energy = -522.22008309 Ry Harris-Foulkes estimate = -522.22409638 Ry estimated scf accuracy < 0.05578197 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.9 negative rho (up, down): 6.991E-05 0.000E+00 total cpu time spent up to now is 1430.3 secs total energy = -522.21863547 Ry Harris-Foulkes estimate = -522.22450206 Ry estimated scf accuracy < 0.12127725 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 6.798E-05 0.000E+00 total cpu time spent up to now is 1447.0 secs total energy = -522.22162518 Ry Harris-Foulkes estimate = -522.22253675 Ry estimated scf accuracy < 0.01626871 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.1 negative rho (up, down): 7.474E-05 0.000E+00 total cpu time spent up to now is 1465.3 secs total energy = -522.21537722 Ry Harris-Foulkes estimate = -522.22796978 Ry estimated scf accuracy < 0.68118733 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.0 negative rho (up, down): 6.814E-05 0.000E+00 total cpu time spent up to now is 1483.4 secs total energy = -522.22128638 Ry Harris-Foulkes estimate = -522.22252672 Ry estimated scf accuracy < 0.02268650 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.0 negative rho (up, down): 7.288E-05 0.000E+00 total cpu time spent up to now is 1500.0 secs total energy = -522.21421865 Ry Harris-Foulkes estimate = -522.22734994 Ry estimated scf accuracy < 0.50335473 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.0 negative rho (up, down): 9.949E-05 0.000E+00 total cpu time spent up to now is 1520.0 secs total energy = -522.20192930 Ry Harris-Foulkes estimate = -522.24182662 Ry estimated scf accuracy < 2.07829108 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.0 negative rho (up, down): 8.951E-05 0.000E+00 total cpu time spent up to now is 1541.6 secs total energy = -522.20858372 Ry Harris-Foulkes estimate = -522.23364792 Ry estimated scf accuracy < 1.21828101 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.1 negative rho (up, down): 8.270E-05 0.000E+00 total cpu time spent up to now is 1560.3 secs total energy = -522.21641889 Ry Harris-Foulkes estimate = -522.22737732 Ry estimated scf accuracy < 0.68166700 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 1.0 negative rho (up, down): 7.483E-05 0.000E+00 total cpu time spent up to now is 1578.6 secs total energy = -522.21982702 Ry Harris-Foulkes estimate = -522.22387887 Ry estimated scf accuracy < 0.44559493 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 2.1 negative rho (up, down): 7.124E-05 0.000E+00 total cpu time spent up to now is 1597.9 secs total energy = -522.21777571 Ry Harris-Foulkes estimate = -522.22636315 Ry estimated scf accuracy < 0.11817388 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.5 negative rho (up, down): 8.330E-05 0.000E+00 total cpu time spent up to now is 1622.1 secs total energy = -522.20246035 Ry Harris-Foulkes estimate = -522.23466011 Ry estimated scf accuracy < 0.96002298 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.2 negative rho (up, down): 7.064E-05 0.000E+00 total cpu time spent up to now is 1645.1 secs total energy = -522.22013122 Ry Harris-Foulkes estimate = -522.22446733 Ry estimated scf accuracy < 0.07224598 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.0 negative rho (up, down): 7.653E-05 0.000E+00 total cpu time spent up to now is 1664.5 secs total energy = -522.21517371 Ry Harris-Foulkes estimate = -522.22874800 Ry estimated scf accuracy < 0.81492010 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.2 negative rho (up, down): 7.982E-05 0.000E+00 total cpu time spent up to now is 1691.4 secs total energy = -522.21237162 Ry Harris-Foulkes estimate = -522.23272181 Ry estimated scf accuracy < 0.50197914 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.7 negative rho (up, down): 8.842E-05 0.000E+00 total cpu time spent up to now is 1719.5 secs total energy = -522.19334812 Ry Harris-Foulkes estimate = -522.25388565 Ry estimated scf accuracy < 1.81365110 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.2 negative rho (up, down): 1.061E-04 0.000E+00 total cpu time spent up to now is 1745.1 secs total energy = -522.19771053 Ry Harris-Foulkes estimate = -522.24749357 Ry estimated scf accuracy < 2.36735769 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.9 negative rho (up, down): 9.457E-05 0.000E+00 total cpu time spent up to now is 1766.7 secs total energy = -522.20201061 Ry Harris-Foulkes estimate = -522.24036096 Ry estimated scf accuracy < 1.70419983 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 4.0 negative rho (up, down): 1.026E-04 0.000E+00 total cpu time spent up to now is 1786.6 secs total energy = -522.20333271 Ry Harris-Foulkes estimate = -522.24360925 Ry estimated scf accuracy < 2.20068315 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 3.6 negative rho (up, down): 1.097E-04 0.000E+00 total cpu time spent up to now is 1810.4 secs total energy = -522.19960547 Ry Harris-Foulkes estimate = -522.25276756 Ry estimated scf accuracy < 3.33125152 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 6.1 negative rho (up, down): 7.817E-05 0.000E+00 total cpu time spent up to now is 1847.1 secs total energy = -522.19701046 Ry Harris-Foulkes estimate = -522.26397268 Ry estimated scf accuracy < 0.69669401 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Si3O7.save init_run : 13.04s CPU 8.40s WALL ( 1 calls) electrons : 2690.54s CPU 1836.16s WALL ( 1 calls) Called by init_run: wfcinit : 10.89s CPU 6.86s WALL ( 1 calls) potinit : 0.31s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 2003.32s CPU 1476.00s WALL ( 100 calls) sum_band : 624.46s CPU 324.05s WALL ( 100 calls) v_of_rho : 4.75s CPU 2.46s WALL ( 101 calls) v_h : 0.46s CPU 0.23s WALL ( 101 calls) v_xc : 4.29s CPU 2.22s WALL ( 101 calls) newd : 50.16s CPU 29.53s WALL ( 101 calls) mix_rho : 4.58s CPU 2.35s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.72s CPU 4.01s WALL ( 2814 calls) cegterg : 1917.66s CPU 1431.64s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 41.13s CPU 20.84s WALL ( 1400 calls) addusdens : 23.94s CPU 15.73s WALL ( 100 calls) Called by *egterg: h_psi : 1548.78s CPU 1077.00s WALL ( 4134 calls) s_psi : 61.93s CPU 59.77s WALL ( 4134 calls) g_psi : 0.97s CPU 0.94s WALL ( 2720 calls) cdiaghg : 170.23s CPU 170.53s WALL ( 4120 calls) cegterg:over : 42.79s CPU 42.75s WALL ( 2720 calls) cegterg:upda : 28.50s CPU 28.49s WALL ( 2720 calls) cegterg:last : 15.37s CPU 15.35s WALL ( 1400 calls) cdiaghg:chol : 6.06s CPU 6.24s WALL ( 4120 calls) cdiaghg:inve : 4.33s CPU 4.39s WALL ( 4120 calls) cdiaghg:para : 12.06s CPU 12.32s WALL ( 8240 calls) Called by h_psi: h_psi:vloc : 1417.52s CPU 958.65s WALL ( 4134 calls) h_psi:vnl : 128.62s CPU 116.34s WALL ( 4134 calls) add_vuspsi : 60.31s CPU 55.34s WALL ( 4134 calls) General routines calbec : 136.94s CPU 95.91s WALL ( 5534 calls) fft : 13.33s CPU 6.92s WALL ( 3123 calls) ffts : 2.23s CPU 1.15s WALL ( 804 calls) fftw : 1814.59s CPU 1153.21s WALL ( 1936328 calls) interpolate : 5.43s CPU 2.80s WALL ( 804 calls) davcio : 0.03s CPU 0.21s WALL ( 32 calls) Parallel routines fft_scatter : 1226.86s CPU 843.10s WALL ( 1940255 calls) PWSCF : 45m 5.57s CPU 30m50.51s WALL This run was terminated on: 16:36:13 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=