Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:33 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 123 123 33 5418 5418 765 Max 124 124 34 5424 5424 769 Sum 4429 4429 1201 195065 195065 27581 bravais-lattice index = 14 lattice parameter (alat) = 14.1908 a.u. unit-cell volume = 2020.7383 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 264.00 number of Kohn-Sham states= 316 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 14.190848 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 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 1195 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. # 3 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 Cr 14.00 51.99610 Cr( 1.00) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops. (no inversion) found (note: 10 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cryst. axis [0,1,0] -s -2 inv. 180 deg rotation - cryst. axis [0,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0625000 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0312500 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0625000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0625000 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0625000 k( 14) = ( -0.2500000 -0.1443376 -0.1020621), wk = 0.0312500 k( 15) = ( -0.2500000 -0.1443376 0.2041241), wk = 0.0312500 k( 16) = ( -0.2500000 -0.1443376 -0.7144345), wk = 0.0312500 k( 17) = ( -0.2500000 -0.1443376 -0.4082483), wk = 0.0312500 k( 18) = ( 0.5000000 0.2886751 0.2041241), wk = 0.0156250 k( 19) = ( 0.5000000 0.2886751 0.5103104), wk = 0.0312500 k( 20) = ( 0.5000000 0.2886751 -0.4082483), wk = 0.0156250 k( 21) = ( 0.5000000 0.5773503 0.1020621), wk = 0.0625000 k( 22) = ( -0.7500000 0.1443376 0.1020621), wk = 0.0625000 k( 23) = ( -0.7500000 0.1443376 0.4082483), wk = 0.0312500 k( 24) = ( -0.7500000 0.1443376 -0.2041241), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 14) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 15) = ( -0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0312500 k( 17) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 19) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 21) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0625000 k( 22) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 23) = ( -0.7500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0312500 Dense grid: 195065 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.74 Mb ( 1398, 316) NL pseudopotentials 8.70 Mb ( 699, 816) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5419) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.96 Mb ( 1398, 1264) Each subspace H/S matrix 1.52 Mb ( 316, 316) Each matrix 7.87 Mb ( 816, 2, 316) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 263.97879, renormalised to 264.00000 Starting wfc are 416 randomized atomic wfcs total cpu time spent up to now is 42.4 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 175.5 secs total energy = -2871.10505834 Ry Harris-Foulkes estimate = -2912.87222506 Ry estimated scf accuracy < 48.44495351 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 409.8 secs total energy = -2850.03110843 Ry Harris-Foulkes estimate = -3106.99994192 Ry estimated scf accuracy < 1255.54025090 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 623.1 secs total energy = -2904.35067059 Ry Harris-Foulkes estimate = -2906.80468140 Ry estimated scf accuracy < 7.04361489 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-03, avg # of iterations = 2.3 total cpu time spent up to now is 729.8 secs total energy = -2905.53600013 Ry Harris-Foulkes estimate = -2905.85830764 Ry estimated scf accuracy < 3.84590176 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 811.3 secs total energy = -2905.60224909 Ry Harris-Foulkes estimate = -2905.68296805 Ry estimated scf accuracy < 1.09447830 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 892.9 secs total energy = -2905.60768554 Ry Harris-Foulkes estimate = -2905.68079136 Ry estimated scf accuracy < 0.86446216 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 974.4 secs total energy = -2905.58933994 Ry Harris-Foulkes estimate = -2905.66280678 Ry estimated scf accuracy < 1.03544373 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1056.6 secs total energy = -2905.61381395 Ry Harris-Foulkes estimate = -2905.64440344 Ry estimated scf accuracy < 0.35816526 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.8 total cpu time spent up to now is 1147.8 secs total energy = -2905.57915771 Ry Harris-Foulkes estimate = -2905.68355292 Ry estimated scf accuracy < 1.47444063 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 1230.9 secs total energy = -2905.61938837 Ry Harris-Foulkes estimate = -2905.64433143 Ry estimated scf accuracy < 0.30555941 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1313.1 secs total energy = -2905.63090516 Ry Harris-Foulkes estimate = -2905.63535364 Ry estimated scf accuracy < 0.04768384 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 5.9 total cpu time spent up to now is 1420.9 secs total energy = -2905.63420093 Ry Harris-Foulkes estimate = -2905.63558501 Ry estimated scf accuracy < 0.01375466 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 8.0 total cpu time spent up to now is 1562.2 secs total energy = -2905.63365002 Ry Harris-Foulkes estimate = -2905.63794464 Ry estimated scf accuracy < 0.06851334 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 1.8 total cpu time spent up to now is 1648.1 secs total energy = -2905.63525587 Ry Harris-Foulkes estimate = -2905.63624557 Ry estimated scf accuracy < 0.00813158 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-06, avg # of iterations = 1.5 total cpu time spent up to now is 1732.2 secs total energy = -2905.63556840 Ry Harris-Foulkes estimate = -2905.63606511 Ry estimated scf accuracy < 0.00489593 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 1.2 total cpu time spent up to now is 1814.8 secs total energy = -2905.63554164 Ry Harris-Foulkes estimate = -2905.63598951 Ry estimated scf accuracy < 0.00417031 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.1 total cpu time spent up to now is 1959.4 secs total energy = -2905.63354976 Ry Harris-Foulkes estimate = -2905.63821811 Ry estimated scf accuracy < 0.07879197 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.8 total cpu time spent up to now is 2103.3 secs total energy = -2905.63471565 Ry Harris-Foulkes estimate = -2905.63710283 Ry estimated scf accuracy < 0.04154356 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.2 total cpu time spent up to now is 2199.5 secs total energy = -2905.63539227 Ry Harris-Foulkes estimate = -2905.63616630 Ry estimated scf accuracy < 0.00777232 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.0 total cpu time spent up to now is 2344.0 secs total energy = -2905.63386919 Ry Harris-Foulkes estimate = -2905.63796528 Ry estimated scf accuracy < 0.06121591 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.8 total cpu time spent up to now is 2476.4 secs total energy = -2905.63540726 Ry Harris-Foulkes estimate = -2905.63635224 Ry estimated scf accuracy < 0.01326281 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.7 total cpu time spent up to now is 2562.3 secs total energy = -2905.63557225 Ry Harris-Foulkes estimate = -2905.63618910 Ry estimated scf accuracy < 0.00720417 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2643.9 secs total energy = -2905.63561946 Ry Harris-Foulkes estimate = -2905.63617169 Ry estimated scf accuracy < 0.00711675 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 1.2 total cpu time spent up to now is 2726.8 secs total energy = -2905.63554419 Ry Harris-Foulkes estimate = -2905.63628577 Ry estimated scf accuracy < 0.00956887 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2814.5 secs total energy = -2905.63500205 Ry Harris-Foulkes estimate = -2905.63639773 Ry estimated scf accuracy < 0.00959802 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.9 total cpu time spent up to now is 3012.8 secs total energy = -2905.62870498 Ry Harris-Foulkes estimate = -2905.64329823 Ry estimated scf accuracy < 0.25486567 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.0 total cpu time spent up to now is 3204.0 secs total energy = -2905.63546617 Ry Harris-Foulkes estimate = -2905.63634552 Ry estimated scf accuracy < 0.01330615 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3295.9 secs total energy = -2905.63497031 Ry Harris-Foulkes estimate = -2905.63664291 Ry estimated scf accuracy < 0.02502316 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.2 total cpu time spent up to now is 3434.5 secs total energy = -2905.63355125 Ry Harris-Foulkes estimate = -2905.63829469 Ry estimated scf accuracy < 0.07107494 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.2 total cpu time spent up to now is 3575.6 secs total energy = -2905.63511379 Ry Harris-Foulkes estimate = -2905.63661975 Ry estimated scf accuracy < 0.02210820 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.8 total cpu time spent up to now is 3727.5 secs total energy = -2905.63328780 Ry Harris-Foulkes estimate = -2905.63841175 Ry estimated scf accuracy < 0.08454835 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.3 total cpu time spent up to now is 3892.1 secs total energy = -2905.63337728 Ry Harris-Foulkes estimate = -2905.63818726 Ry estimated scf accuracy < 0.06454632 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.9 total cpu time spent up to now is 4084.4 secs total energy = -2905.63037593 Ry Harris-Foulkes estimate = -2905.64107877 Ry estimated scf accuracy < 0.16940360 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.2 total cpu time spent up to now is 4296.1 secs total energy = -2905.63013414 Ry Harris-Foulkes estimate = -2905.64175984 Ry estimated scf accuracy < 0.16781911 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.8 total cpu time spent up to now is 4505.0 secs total energy = -2905.63113339 Ry Harris-Foulkes estimate = -2905.64090600 Ry estimated scf accuracy < 0.12026724 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.1 total cpu time spent up to now is 4682.3 secs total energy = -2905.63361937 Ry Harris-Foulkes estimate = -2905.63678406 Ry estimated scf accuracy < 0.02908399 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.8 total cpu time spent up to now is 4924.3 secs total energy = -2905.61004788 Ry Harris-Foulkes estimate = -2905.66110000 Ry estimated scf accuracy < 0.94815540 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.9 total cpu time spent up to now is 5146.8 secs total energy = -2905.61290882 Ry Harris-Foulkes estimate = -2905.65912415 Ry estimated scf accuracy < 0.85351455 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.9 total cpu time spent up to now is 5381.3 secs total energy = -2905.62834938 Ry Harris-Foulkes estimate = -2905.64093244 Ry estimated scf accuracy < 0.15224876 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.0 total cpu time spent up to now is 5604.5 secs total energy = -2905.60155641 Ry Harris-Foulkes estimate = -2905.66981805 Ry estimated scf accuracy < 1.11951674 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.7 total cpu time spent up to now is 5808.1 secs total energy = -2905.61044644 Ry Harris-Foulkes estimate = -2905.66070444 Ry estimated scf accuracy < 0.82080791 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.0 total cpu time spent up to now is 6015.1 secs total energy = -2905.60823619 Ry Harris-Foulkes estimate = -2905.66477330 Ry estimated scf accuracy < 0.84757847 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.8 total cpu time spent up to now is 6233.2 secs total energy = -2905.61894549 Ry Harris-Foulkes estimate = -2905.65252224 Ry estimated scf accuracy < 0.53759910 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.1 total cpu time spent up to now is 6481.2 secs total energy = -2905.62435206 Ry Harris-Foulkes estimate = -2905.64800797 Ry estimated scf accuracy < 0.33402994 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 5.8 total cpu time spent up to now is 6723.1 secs total energy = -2905.60672609 Ry Harris-Foulkes estimate = -2905.64378133 Ry estimated scf accuracy < 0.18706169 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 14.8 total cpu time spent up to now is 7011.9 secs total energy = -2905.29657036 Ry Harris-Foulkes estimate = -2905.97749274 Ry estimated scf accuracy < 11.44683636 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.5 total cpu time spent up to now is 7247.3 secs total energy = -2905.60686646 Ry Harris-Foulkes estimate = -2905.66301098 Ry estimated scf accuracy < 0.94832790 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.2 total cpu time spent up to now is 7460.3 secs total energy = -2905.59641525 Ry Harris-Foulkes estimate = -2905.66230369 Ry estimated scf accuracy < 0.96699922 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.5 total cpu time spent up to now is 7684.5 secs total energy = -2905.45643629 Ry Harris-Foulkes estimate = -2905.80296383 Ry estimated scf accuracy < 5.42536703 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 9.9 total cpu time spent up to now is 7925.4 secs total energy = -2905.56057793 Ry Harris-Foulkes estimate = -2905.70900336 Ry estimated scf accuracy < 2.50743498 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 8.5 total cpu time spent up to now is 8156.1 secs total energy = -2905.53638521 Ry Harris-Foulkes estimate = -2905.73841274 Ry estimated scf accuracy < 3.41614588 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.8 total cpu time spent up to now is 8379.2 secs total energy = -2905.55865600 Ry Harris-Foulkes estimate = -2905.70852045 Ry estimated scf accuracy < 2.06865513 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 8.3 total cpu time spent up to now is 8608.7 secs total energy = -2905.46670332 Ry Harris-Foulkes estimate = -2905.78709988 Ry estimated scf accuracy < 4.83008465 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 9.7 total cpu time spent up to now is 8853.2 secs total energy = -2905.40637765 Ry Harris-Foulkes estimate = -2905.86459823 Ry estimated scf accuracy < 5.43794310 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.7 total cpu time spent up to now is 9102.6 secs total energy = -2904.81110699 Ry Harris-Foulkes estimate = -2906.39852481 Ry estimated scf accuracy < 26.33735198 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 12.6 total cpu time spent up to now is 9405.6 secs total energy = -2905.48562644 Ry Harris-Foulkes estimate = -2905.73109171 Ry estimated scf accuracy < 2.33021255 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.0 total cpu time spent up to now is 9660.0 secs total energy = -2904.54856223 Ry Harris-Foulkes estimate = -2906.80943254 Ry estimated scf accuracy < 36.28794756 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 10.1 total cpu time spent up to now is 9987.6 secs total energy = -2904.14482231 Ry Harris-Foulkes estimate = -2907.09793055 Ry estimated scf accuracy < 54.40120464 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 15.7 total cpu time spent up to now is 10344.9 secs total energy = -2905.58033053 Ry Harris-Foulkes estimate = -2905.64618808 Ry estimated scf accuracy < 0.25153208 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 8.8 total cpu time spent up to now is 10606.0 secs total energy = -2904.92587364 Ry Harris-Foulkes estimate = -2906.36731299 Ry estimated scf accuracy < 23.01749380 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 8.4 total cpu time spent up to now is 10890.7 secs total energy = -2904.99733856 Ry Harris-Foulkes estimate = -2906.43502927 Ry estimated scf accuracy < 21.33134010 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.2 total cpu time spent up to now is 11156.4 secs total energy = -2905.16584125 Ry Harris-Foulkes estimate = -2906.17769611 Ry estimated scf accuracy < 15.45510938 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.0 total cpu time spent up to now is 11415.5 secs total energy = -2905.37860356 Ry Harris-Foulkes estimate = -2905.92664200 Ry estimated scf accuracy < 8.83242739 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 8.0 total cpu time spent up to now is 11649.8 secs total energy = -2905.58323317 Ry Harris-Foulkes estimate = -2905.68965037 Ry estimated scf accuracy < 1.29042916 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.2 total cpu time spent up to now is 11871.4 secs total energy = -2905.40145931 Ry Harris-Foulkes estimate = -2905.80840992 Ry estimated scf accuracy < 7.14375028 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.0 total cpu time spent up to now is 12086.7 secs total energy = -2905.56619194 Ry Harris-Foulkes estimate = -2905.71243703 Ry estimated scf accuracy < 1.73714503 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.4 total cpu time spent up to now is 12297.0 secs total energy = -2905.58356480 Ry Harris-Foulkes estimate = -2905.67726890 Ry estimated scf accuracy < 1.53951645 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.2 total cpu time spent up to now is 12523.6 secs total energy = -2905.23469720 Ry Harris-Foulkes estimate = -2905.84282893 Ry estimated scf accuracy < 7.89862282 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 13.5 total cpu time spent up to now is 12858.8 secs total energy = -2903.00399924 Ry Harris-Foulkes estimate = -2908.30298181 Ry estimated scf accuracy < 86.55253408 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.5 total cpu time spent up to now is 13123.9 secs total energy = -2905.24030191 Ry Harris-Foulkes estimate = -2906.05600739 Ry estimated scf accuracy < 13.57690331 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.6 total cpu time spent up to now is 13379.0 secs total energy = -2905.29418092 Ry Harris-Foulkes estimate = -2905.99907181 Ry estimated scf accuracy < 12.20544129 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.0 total cpu time spent up to now is 13624.6 secs total energy = -2905.24456187 Ry Harris-Foulkes estimate = -2906.08480246 Ry estimated scf accuracy < 14.13026236 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 12.7 total cpu time spent up to now is 13912.4 secs total energy = -2905.38639849 Ry Harris-Foulkes estimate = -2905.79407878 Ry estimated scf accuracy < 4.91023863 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.7 total cpu time spent up to now is 14178.5 secs total energy = -2904.73133605 Ry Harris-Foulkes estimate = -2906.86794380 Ry estimated scf accuracy < 27.73758144 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 14.3 total cpu time spent up to now is 14592.4 secs total energy = -2904.78875057 Ry Harris-Foulkes estimate = -2906.23005992 Ry estimated scf accuracy < 25.99842581 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 7.8 total cpu time spent up to now is 14862.3 secs total energy = -2903.50873464 Ry Harris-Foulkes estimate = -2907.50502341 Ry estimated scf accuracy < 49.00201982 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 9.4 total cpu time spent up to now is 15212.3 secs total energy = -2900.81589105 Ry Harris-Foulkes estimate = -2913.75543635 Ry estimated scf accuracy < 164.50822239 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 15.5 total cpu time spent up to now is 15658.6 secs total energy = -2904.40753034 Ry Harris-Foulkes estimate = -2906.65496801 Ry estimated scf accuracy < 41.17183840 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 11.0 total cpu time spent up to now is 16170.3 secs total energy = -2905.48312193 Ry Harris-Foulkes estimate = -2905.82556799 Ry estimated scf accuracy < 4.29915481 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.0 total cpu time spent up to now is 16434.1 secs total energy = -2903.85676906 Ry Harris-Foulkes estimate = -2907.24594035 Ry estimated scf accuracy < 57.93363599 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.1 total cpu time spent up to now is 16736.7 secs total energy = -2903.20131626 Ry Harris-Foulkes estimate = -2908.97629454 Ry estimated scf accuracy < 76.04964623 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.6 total cpu time spent up to now is 17072.2 secs total energy = -2902.89206332 Ry Harris-Foulkes estimate = -2908.31785663 Ry estimated scf accuracy < 58.85395018 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 10.7 total cpu time spent up to now is 17482.5 secs total energy = -2899.20191200 Ry Harris-Foulkes estimate = -2916.87208554 Ry estimated scf accuracy < 205.66685001 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 10.6 total cpu time spent up to now is 17880.8 secs total energy = -2904.12289424 Ry Harris-Foulkes estimate = -2907.96542248 Ry estimated scf accuracy < 51.45527327 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 12.7 total cpu time spent up to now is 18291.6 secs total energy = -2904.07492263 Ry Harris-Foulkes estimate = -2907.49226231 Ry estimated scf accuracy < 53.51642500 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 6.0 total cpu time spent up to now is 18545.5 secs total energy = -2904.40521396 Ry Harris-Foulkes estimate = -2906.78192192 Ry estimated scf accuracy < 39.30704574 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 9.0 total cpu time spent up to now is 18837.2 secs total energy = -2904.36166035 Ry Harris-Foulkes estimate = -2907.46811359 Ry estimated scf accuracy < 45.54832920 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 13.2 total cpu time spent up to now is 19246.9 secs total energy = -2898.56953981 Ry Harris-Foulkes estimate = -2908.51778375 Ry estimated scf accuracy < 107.22279963 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 11.6 total cpu time spent up to now is 19640.5 secs total energy = -2898.68385244 Ry Harris-Foulkes estimate = -2929.82724363 Ry estimated scf accuracy < 181.53860714 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 16.4 total cpu time spent up to now is 20167.9 secs total energy = -2900.27604035 Ry Harris-Foulkes estimate = -2918.29337734 Ry estimated scf accuracy < 164.64997167 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 8.8 total cpu time spent up to now is 20534.0 secs total energy = -2900.60862658 Ry Harris-Foulkes estimate = -2914.11723316 Ry estimated scf accuracy < 129.83573560 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 15.3 total cpu time spent up to now is 20923.7 secs total energy = -2900.21759354 Ry Harris-Foulkes estimate = -2913.81109067 Ry estimated scf accuracy < 151.53841709 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.58E-06, avg # of iterations = 31.0 total cpu time spent up to now is 21478.0 secs total energy = -2903.86366550 Ry Harris-Foulkes estimate = -2907.57224741 Ry estimated scf accuracy < 48.95335185 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.5 total cpu time spent up to now is 21789.1 secs total energy = -2901.51210706 Ry Harris-Foulkes estimate = -2915.06811313 Ry estimated scf accuracy < 115.78725019 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 16.0 total cpu time spent up to now is 22252.5 secs total energy = -2901.80726179 Ry Harris-Foulkes estimate = -2912.83117033 Ry estimated scf accuracy < 87.81647825 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.2 total cpu time spent up to now is 22557.8 secs total energy = -2892.21751526 Ry Harris-Foulkes estimate = -2924.73696676 Ry estimated scf accuracy < 275.84228461 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 9.3 total cpu time spent up to now is 22930.3 secs total energy = -2895.50792910 Ry Harris-Foulkes estimate = -2937.72884634 Ry estimated scf accuracy < 245.36158463 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 13.5 total cpu time spent up to now is 23435.4 secs total energy = -2898.79443569 Ry Harris-Foulkes estimate = -2924.93127032 Ry estimated scf accuracy < 208.60283309 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 7.5 total cpu time spent up to now is 23740.2 secs total energy = -2905.55450038 Ry Harris-Foulkes estimate = -2906.77549540 Ry estimated scf accuracy < 14.76551971 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 14.5 total cpu time spent up to now is 24164.5 secs total energy = -2902.04259608 Ry Harris-Foulkes estimate = -2909.68085826 Ry estimated scf accuracy < 90.48188120 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Cr3SiNi2.save init_run : 51.63s CPU 40.08s WALL ( 1 calls) electrons : 28101.31s CPU 24122.32s WALL ( 1 calls) Called by init_run: wfcinit : 49.83s CPU 38.95s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 25009.73s CPU 22510.19s WALL ( 100 calls) sum_band : 2982.05s CPU 1543.30s WALL ( 100 calls) v_of_rho : 3.38s CPU 1.74s WALL ( 101 calls) v_h : 0.23s CPU 0.11s WALL ( 101 calls) v_xc : 3.16s CPU 1.62s WALL ( 101 calls) newd : 97.58s CPU 60.36s WALL ( 101 calls) mix_rho : 4.48s CPU 2.31s WALL ( 100 calls) Called by c_bands: init_us_2 : 57.95s CPU 30.33s WALL ( 4824 calls) cegterg : 24188.75s CPU 21862.34s WALL ( 2429 calls) Called by sum_band: sum_band:bec : 142.71s CPU 72.47s WALL ( 2400 calls) addusdens : 40.23s CPU 28.72s WALL ( 100 calls) Called by *egterg: h_psi : 11262.44s CPU 8881.78s WALL ( 20677 calls) s_psi : 1373.93s CPU 1385.91s WALL ( 20677 calls) g_psi : 36.61s CPU 37.13s WALL ( 18224 calls) cdiaghg : 6885.22s CPU 6994.04s WALL ( 20653 calls) cegterg:over : 1746.53s CPU 1746.25s WALL ( 18224 calls) cegterg:upda : 1336.45s CPU 1374.69s WALL ( 18224 calls) cegterg:last : 1005.24s CPU 1007.55s WALL ( 4113 calls) cdiaghg:chol : 463.97s CPU 473.02s WALL ( 20653 calls) cdiaghg:inve : 372.87s CPU 380.43s WALL ( 20653 calls) cdiaghg:para : 881.43s CPU 884.33s WALL ( 41306 calls) Called by h_psi: h_psi:vloc : 8374.46s CPU 5966.54s WALL ( 20677 calls) h_psi:vnl : 2815.41s CPU 2849.54s WALL ( 20677 calls) add_vuspsi : 1452.88s CPU 1485.58s WALL ( 20677 calls) General routines calbec : 2247.00s CPU 1814.24s WALL ( 23077 calls) fft : 6.68s CPU 3.46s WALL ( 1919 calls) fftw : 9703.85s CPU 6484.30s WALL (15131308 calls) davcio : 0.14s CPU 8.10s WALL ( 42 calls) Parallel routines fft_scatter : 2117.50s CPU 1877.36s WALL (15133227 calls) PWSCF : 7h49m CPU 6h42m WALL This run was terminated on: 7:14:27 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=