Program PWSCF v.5.4.0 starts on 22Mar2017 at 7: 0:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 66 18 2287 2287 333 Max 67 67 19 2291 2291 337 Sum 4821 4821 1337 164871 164871 24077 bravais-lattice index = 14 lattice parameter (alat) = 13.8147 a.u. unit-cell volume = 1704.8017 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 13.814681 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.616183 celldm(5)= -0.521033 celldm(6)= 0.137216 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.137216 0.990541 0.000000 ) a(3) = ( -0.521033 -0.549890 0.652798 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.138527 0.681465 ) b(2) = ( 0.000000 1.009549 0.850403 ) b(3) = ( 0.000000 0.000000 1.531868 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ti 12.00 47.86700 Ti( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3063735), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6127470), wk = 0.0250000 k( 4) = ( 0.0000000 0.2523873 0.2126006), wk = 0.0250000 k( 5) = ( 0.0000000 0.2523873 0.5189742), wk = 0.0250000 k( 6) = ( 0.0000000 0.2523873 0.8253477), wk = 0.0250000 k( 7) = ( 0.0000000 0.2523873 -0.4001464), wk = 0.0250000 k( 8) = ( 0.0000000 0.2523873 -0.0937729), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5047746 -0.4252013), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5047746 -0.1188278), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5047746 0.1875457), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0346317 0.1703663), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0346317 0.4767398), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0346317 0.7831133), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0346317 -0.4423808), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0346317 -0.1360073), wk = 0.0250000 k( 17) = ( 0.2500000 0.2177556 0.3829669), wk = 0.0250000 k( 18) = ( 0.2500000 0.2177556 0.6893404), wk = 0.0250000 k( 19) = ( 0.2500000 0.2177556 0.9957139), wk = 0.0250000 k( 20) = ( 0.2500000 0.2177556 -0.2297801), wk = 0.0250000 k( 21) = ( 0.2500000 0.2177556 0.0765934), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5394063 -0.2548350), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5394063 0.0515385), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5394063 0.3579120), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5394063 -0.8675821), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5394063 -0.5612086), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2870190 -0.0422344), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2870190 0.2641391), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2870190 0.5705126), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2870190 -0.6549814), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2870190 -0.3486079), wk = 0.0250000 k( 32) = ( -0.5000000 0.0692634 -0.3407325), wk = 0.0125000 k( 33) = ( -0.5000000 0.0692634 -0.0343590), wk = 0.0250000 k( 34) = ( -0.5000000 0.0692634 0.2720145), wk = 0.0250000 k( 35) = ( -0.5000000 0.3216507 -0.1281319), wk = 0.0250000 k( 36) = ( -0.5000000 0.3216507 0.1782417), wk = 0.0250000 k( 37) = ( -0.5000000 0.3216507 0.4846152), wk = 0.0250000 k( 38) = ( -0.5000000 0.3216507 -0.7408789), wk = 0.0250000 k( 39) = ( -0.5000000 0.3216507 -0.4345054), wk = 0.0250000 k( 40) = ( -0.5000000 -0.4355112 -0.7659338), wk = 0.0125000 k( 41) = ( -0.5000000 -0.4355112 -0.4595603), wk = 0.0250000 k( 42) = ( -0.5000000 -0.4355112 -0.1531868), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 164871 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.55 Mb ( 592, 172) NL pseudopotentials 2.22 Mb ( 296, 492) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2289) G-vector shells 0.02 Mb ( 2218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.21 Mb ( 592, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.58 Mb ( 492, 2, 172) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 143.32096, renormalised to 144.00000 Starting wfc are 156 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 24.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 169.9 secs total energy = -1127.01922849 Ry Harris-Foulkes estimate = -1130.22651637 Ry estimated scf accuracy < 3.87786028 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 5.0 total cpu time spent up to now is 292.9 secs total energy = -1123.53436167 Ry Harris-Foulkes estimate = -1145.03803393 Ry estimated scf accuracy < 138.40189286 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 408.5 secs total energy = -1127.62968204 Ry Harris-Foulkes estimate = -1135.60326237 Ry estimated scf accuracy < 57.57464573 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.0 total cpu time spent up to now is 498.9 secs total energy = -1128.37392216 Ry Harris-Foulkes estimate = -1131.78344136 Ry estimated scf accuracy < 35.10853572 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 4.2 total cpu time spent up to now is 578.5 secs total energy = -1129.82184615 Ry Harris-Foulkes estimate = -1130.79771887 Ry estimated scf accuracy < 19.78455869 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 1.9 total cpu time spent up to now is 641.8 secs total energy = -1130.17680470 Ry Harris-Foulkes estimate = -1130.38152624 Ry estimated scf accuracy < 5.41789893 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 700.5 secs total energy = -1130.03779751 Ry Harris-Foulkes estimate = -1130.39509995 Ry estimated scf accuracy < 7.54345941 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-03, avg # of iterations = 1.0 total cpu time spent up to now is 760.2 secs total energy = -1130.15562996 Ry Harris-Foulkes estimate = -1130.19762870 Ry estimated scf accuracy < 0.36031856 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 4.7 total cpu time spent up to now is 839.2 secs total energy = -1130.10823405 Ry Harris-Foulkes estimate = -1130.30329515 Ry estimated scf accuracy < 4.33366707 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.3 total cpu time spent up to now is 905.4 secs total energy = -1130.19452301 Ry Harris-Foulkes estimate = -1130.23757537 Ry estimated scf accuracy < 1.34199386 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 1.4 total cpu time spent up to now is 966.6 secs total energy = -1130.13444797 Ry Harris-Foulkes estimate = -1130.26145844 Ry estimated scf accuracy < 3.15767464 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1030.3 secs total energy = -1130.19129180 Ry Harris-Foulkes estimate = -1130.21990273 Ry estimated scf accuracy < 0.39332789 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1089.6 secs total energy = -1130.20247912 Ry Harris-Foulkes estimate = -1130.21132585 Ry estimated scf accuracy < 0.18213289 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1148.8 secs total energy = -1130.20567439 Ry Harris-Foulkes estimate = -1130.20949264 Ry estimated scf accuracy < 0.03436638 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 7.7 total cpu time spent up to now is 1255.6 secs total energy = -1130.19451930 Ry Harris-Foulkes estimate = -1130.22102095 Ry estimated scf accuracy < 0.40939190 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 4.1 total cpu time spent up to now is 1333.8 secs total energy = -1130.20659337 Ry Harris-Foulkes estimate = -1130.21033337 Ry estimated scf accuracy < 0.03658226 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 3.1 total cpu time spent up to now is 1407.4 secs total energy = -1130.19394845 Ry Harris-Foulkes estimate = -1130.22305966 Ry estimated scf accuracy < 0.75103977 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 1475.7 secs total energy = -1130.20375772 Ry Harris-Foulkes estimate = -1130.21200979 Ry estimated scf accuracy < 0.09070838 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 5.6 total cpu time spent up to now is 1567.5 secs total energy = -1130.17451126 Ry Harris-Foulkes estimate = -1130.24142165 Ry estimated scf accuracy < 1.72251073 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 4.5 total cpu time spent up to now is 1655.8 secs total energy = -1130.19904490 Ry Harris-Foulkes estimate = -1130.21924414 Ry estimated scf accuracy < 0.41491532 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.7 total cpu time spent up to now is 1722.0 secs total energy = -1130.20551251 Ry Harris-Foulkes estimate = -1130.21101308 Ry estimated scf accuracy < 0.15872733 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1782.4 secs total energy = -1130.20802973 Ry Harris-Foulkes estimate = -1130.20894062 Ry estimated scf accuracy < 0.01414766 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 1.9 total cpu time spent up to now is 1844.4 secs total energy = -1130.20741512 Ry Harris-Foulkes estimate = -1130.20973543 Ry estimated scf accuracy < 0.04198309 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1905.6 secs total energy = -1130.20843392 Ry Harris-Foulkes estimate = -1130.20920939 Ry estimated scf accuracy < 0.01263510 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.77E-06, avg # of iterations = 5.2 total cpu time spent up to now is 1980.9 secs total energy = -1130.20718458 Ry Harris-Foulkes estimate = -1130.21031458 Ry estimated scf accuracy < 0.02947404 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 6.7 total cpu time spent up to now is 2080.8 secs total energy = -1130.20559683 Ry Harris-Foulkes estimate = -1130.21336825 Ry estimated scf accuracy < 0.12359343 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 6.0 total cpu time spent up to now is 2165.8 secs total energy = -1130.20768707 Ry Harris-Foulkes estimate = -1130.21038951 Ry estimated scf accuracy < 0.07312235 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2225.0 secs total energy = -1130.20885875 Ry Harris-Foulkes estimate = -1130.20939828 Ry estimated scf accuracy < 0.00811443 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2285.8 secs total energy = -1130.20903997 Ry Harris-Foulkes estimate = -1130.20921170 Ry estimated scf accuracy < 0.00597794 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2344.8 secs total energy = -1130.20895411 Ry Harris-Foulkes estimate = -1130.20916047 Ry estimated scf accuracy < 0.00107299 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 5.4 total cpu time spent up to now is 2463.2 secs total energy = -1130.20336734 Ry Harris-Foulkes estimate = -1130.21500810 Ry estimated scf accuracy < 0.39094253 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 5.5 total cpu time spent up to now is 2592.0 secs total energy = -1130.20791887 Ry Harris-Foulkes estimate = -1130.21061980 Ry estimated scf accuracy < 0.03374580 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 5.2 total cpu time spent up to now is 2702.4 secs total energy = -1130.20867908 Ry Harris-Foulkes estimate = -1130.20979802 Ry estimated scf accuracy < 0.02492182 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 3.6 total cpu time spent up to now is 2778.3 secs total energy = -1130.20908965 Ry Harris-Foulkes estimate = -1130.20927023 Ry estimated scf accuracy < 0.00216425 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 3.3 total cpu time spent up to now is 2854.0 secs total energy = -1130.20880078 Ry Harris-Foulkes estimate = -1130.20963955 Ry estimated scf accuracy < 0.01941529 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 3.9 total cpu time spent up to now is 2938.6 secs total energy = -1130.20900247 Ry Harris-Foulkes estimate = -1130.20943163 Ry estimated scf accuracy < 0.00670102 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.9 total cpu time spent up to now is 3003.5 secs total energy = -1130.20913912 Ry Harris-Foulkes estimate = -1130.20923555 Ry estimated scf accuracy < 0.00188342 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3064.8 secs total energy = -1130.20915201 Ry Harris-Foulkes estimate = -1130.20925001 Ry estimated scf accuracy < 0.00183510 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3126.1 secs total energy = -1130.20917913 Ry Harris-Foulkes estimate = -1130.20921420 Ry estimated scf accuracy < 0.00016602 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.7 total cpu time spent up to now is 3226.6 secs total energy = -1130.20909965 Ry Harris-Foulkes estimate = -1130.20929875 Ry estimated scf accuracy < 0.00291576 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.5 total cpu time spent up to now is 3320.5 secs total energy = -1130.20901107 Ry Harris-Foulkes estimate = -1130.20941107 Ry estimated scf accuracy < 0.01108322 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.4 total cpu time spent up to now is 3414.5 secs total energy = -1130.20908442 Ry Harris-Foulkes estimate = -1130.20935698 Ry estimated scf accuracy < 0.00650884 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3500.8 secs total energy = -1130.20919872 Ry Harris-Foulkes estimate = -1130.20923633 Ry estimated scf accuracy < 0.00053143 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3578.5 secs total energy = -1130.20918173 Ry Harris-Foulkes estimate = -1130.20925809 Ry estimated scf accuracy < 0.00101703 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 2.3 total cpu time spent up to now is 3643.1 secs total energy = -1130.20921001 Ry Harris-Foulkes estimate = -1130.20921988 Ry estimated scf accuracy < 0.00017617 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3702.9 secs total energy = -1130.20920929 Ry Harris-Foulkes estimate = -1130.20921587 Ry estimated scf accuracy < 0.00002798 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.0 total cpu time spent up to now is 3814.0 secs total energy = -1130.20913928 Ry Harris-Foulkes estimate = -1130.20929256 Ry estimated scf accuracy < 0.00364347 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.0 total cpu time spent up to now is 3915.6 secs total energy = -1130.20917254 Ry Harris-Foulkes estimate = -1130.20926311 Ry estimated scf accuracy < 0.00230482 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.0 total cpu time spent up to now is 4024.0 secs total energy = -1130.20917273 Ry Harris-Foulkes estimate = -1130.20926243 Ry estimated scf accuracy < 0.00174973 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 5.0 total cpu time spent up to now is 4125.4 secs total energy = -1130.20919214 Ry Harris-Foulkes estimate = -1130.20924802 Ry estimated scf accuracy < 0.00115030 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 4.1 total cpu time spent up to now is 4218.3 secs total energy = -1130.20921747 Ry Harris-Foulkes estimate = -1130.20922098 Ry estimated scf accuracy < 0.00004255 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 1.4 total cpu time spent up to now is 4280.6 secs total energy = -1130.20921693 Ry Harris-Foulkes estimate = -1130.20922145 Ry estimated scf accuracy < 0.00006410 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4343.6 secs total energy = -1130.20921844 Ry Harris-Foulkes estimate = -1130.20921947 Ry estimated scf accuracy < 0.00002062 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4404.6 secs total energy = -1130.20921847 Ry Harris-Foulkes estimate = -1130.20921938 Ry estimated scf accuracy < 0.00002243 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4466.9 secs total energy = -1130.20921057 Ry Harris-Foulkes estimate = -1130.20921966 Ry estimated scf accuracy < 0.00003111 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 5.0 total cpu time spent up to now is 4585.0 secs total energy = -1130.20910448 Ry Harris-Foulkes estimate = -1130.20933615 Ry estimated scf accuracy < 0.00613871 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 5.0 total cpu time spent up to now is 4702.6 secs total energy = -1130.20921365 Ry Harris-Foulkes estimate = -1130.20922422 Ry estimated scf accuracy < 0.00015004 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 2.5 total cpu time spent up to now is 4771.6 secs total energy = -1130.20921672 Ry Harris-Foulkes estimate = -1130.20922006 Ry estimated scf accuracy < 0.00009376 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4833.8 secs total energy = -1130.20921813 Ry Harris-Foulkes estimate = -1130.20921880 Ry estimated scf accuracy < 0.00000861 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4901.2 secs total energy = -1130.20921772 Ry Harris-Foulkes estimate = -1130.20921967 Ry estimated scf accuracy < 0.00004347 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 2.6 total cpu time spent up to now is 4966.4 secs total energy = -1130.20921833 Ry Harris-Foulkes estimate = -1130.20921933 Ry estimated scf accuracy < 0.00001666 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5026.8 secs total energy = -1130.20921858 Ry Harris-Foulkes estimate = -1130.20921903 Ry estimated scf accuracy < 0.00000416 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5114.7 secs total energy = -1130.20921663 Ry Harris-Foulkes estimate = -1130.20922065 Ry estimated scf accuracy < 0.00006113 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.9 total cpu time spent up to now is 5219.0 secs total energy = -1130.20921033 Ry Harris-Foulkes estimate = -1130.20922739 Ry estimated scf accuracy < 0.00041680 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.9 total cpu time spent up to now is 5323.7 secs total energy = -1130.20921631 Ry Harris-Foulkes estimate = -1130.20922155 Ry estimated scf accuracy < 0.00009887 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5418.1 secs total energy = -1130.20921579 Ry Harris-Foulkes estimate = -1130.20922244 Ry estimated scf accuracy < 0.00018439 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 3.9 total cpu time spent up to now is 5499.5 secs total energy = -1130.20921870 Ry Harris-Foulkes estimate = -1130.20921926 Ry estimated scf accuracy < 0.00000748 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5585.2 secs total energy = -1130.20921545 Ry Harris-Foulkes estimate = -1130.20922191 Ry estimated scf accuracy < 0.00018317 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.3 total cpu time spent up to now is 5685.1 secs total energy = -1130.20921393 Ry Harris-Foulkes estimate = -1130.20922356 Ry estimated scf accuracy < 0.00015372 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.4 total cpu time spent up to now is 5781.4 secs total energy = -1130.20921601 Ry Harris-Foulkes estimate = -1130.20922178 Ry estimated scf accuracy < 0.00014274 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.4 total cpu time spent up to now is 5882.0 secs total energy = -1130.20921325 Ry Harris-Foulkes estimate = -1130.20922261 Ry estimated scf accuracy < 0.00017322 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6003.9 secs total energy = -1130.20919744 Ry Harris-Foulkes estimate = -1130.20924105 Ry estimated scf accuracy < 0.00071374 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6123.7 secs total energy = -1130.20921423 Ry Harris-Foulkes estimate = -1130.20922364 Ry estimated scf accuracy < 0.00014514 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.3 total cpu time spent up to now is 6221.2 secs total energy = -1130.20921671 Ry Harris-Foulkes estimate = -1130.20922081 Ry estimated scf accuracy < 0.00008874 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.4 total cpu time spent up to now is 6315.0 secs total energy = -1130.20921513 Ry Harris-Foulkes estimate = -1130.20922289 Ry estimated scf accuracy < 0.00015066 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 4.1 total cpu time spent up to now is 6408.6 secs total energy = -1130.20921385 Ry Harris-Foulkes estimate = -1130.20922088 Ry estimated scf accuracy < 0.00011539 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6535.5 secs total energy = -1130.20919105 Ry Harris-Foulkes estimate = -1130.20924651 Ry estimated scf accuracy < 0.00100046 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6667.9 secs total energy = -1130.20914537 Ry Harris-Foulkes estimate = -1130.20929250 Ry estimated scf accuracy < 0.00462541 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 6791.4 secs total energy = -1130.20920630 Ry Harris-Foulkes estimate = -1130.20922808 Ry estimated scf accuracy < 0.00030474 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.1 total cpu time spent up to now is 6907.0 secs total energy = -1130.20917092 Ry Harris-Foulkes estimate = -1130.20926608 Ry estimated scf accuracy < 0.00245203 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.1 total cpu time spent up to now is 7023.8 secs total energy = -1130.20920227 Ry Harris-Foulkes estimate = -1130.20923581 Ry estimated scf accuracy < 0.00063017 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 7130.9 secs total energy = -1130.20921533 Ry Harris-Foulkes estimate = -1130.20922179 Ry estimated scf accuracy < 0.00009187 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 7240.3 secs total energy = -1130.20919852 Ry Harris-Foulkes estimate = -1130.20923192 Ry estimated scf accuracy < 0.00050099 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.3 total cpu time spent up to now is 7359.6 secs total energy = -1130.20906622 Ry Harris-Foulkes estimate = -1130.20936820 Ry estimated scf accuracy < 0.00836088 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.3 total cpu time spent up to now is 7476.3 secs total energy = -1130.20915377 Ry Harris-Foulkes estimate = -1130.20926865 Ry estimated scf accuracy < 0.00211117 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.6 total cpu time spent up to now is 7601.2 secs total energy = -1130.20902695 Ry Harris-Foulkes estimate = -1130.20941207 Ry estimated scf accuracy < 0.00922049 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.3 total cpu time spent up to now is 7724.6 secs total energy = -1130.20920829 Ry Harris-Foulkes estimate = -1130.20922947 Ry estimated scf accuracy < 0.00033393 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 7841.1 secs total energy = -1130.20917372 Ry Harris-Foulkes estimate = -1130.20925933 Ry estimated scf accuracy < 0.00259870 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.1 total cpu time spent up to now is 7958.9 secs total energy = -1130.20916220 Ry Harris-Foulkes estimate = -1130.20927360 Ry estimated scf accuracy < 0.00181334 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 8069.4 secs total energy = -1130.20918711 Ry Harris-Foulkes estimate = -1130.20924818 Ry estimated scf accuracy < 0.00149418 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.1 total cpu time spent up to now is 8183.2 secs total energy = -1130.20913556 Ry Harris-Foulkes estimate = -1130.20926011 Ry estimated scf accuracy < 0.00183447 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 6.0 total cpu time spent up to now is 8309.7 secs total energy = -1130.20853502 Ry Harris-Foulkes estimate = -1130.20990404 Ry estimated scf accuracy < 0.02916820 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 7.0 total cpu time spent up to now is 8439.9 secs total energy = -1130.20905271 Ry Harris-Foulkes estimate = -1130.20938250 Ry estimated scf accuracy < 0.00438878 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.8 total cpu time spent up to now is 8560.5 secs total energy = -1130.20912136 Ry Harris-Foulkes estimate = -1130.20930532 Ry estimated scf accuracy < 0.00466720 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.7 total cpu time spent up to now is 8676.6 secs total energy = -1130.20911629 Ry Harris-Foulkes estimate = -1130.20932283 Ry estimated scf accuracy < 0.00397784 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 5.0 total cpu time spent up to now is 8791.4 secs total energy = -1130.20913439 Ry Harris-Foulkes estimate = -1130.20924711 Ry estimated scf accuracy < 0.00139560 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 6.2 total cpu time spent up to now is 8917.4 secs total energy = -1130.20860162 Ry Harris-Foulkes estimate = -1130.20983279 Ry estimated scf accuracy < 0.02700628 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 10.3 total cpu time spent up to now is 9072.4 secs total energy = -1130.20795129 Ry Harris-Foulkes estimate = -1130.21049703 Ry estimated scf accuracy < 0.07757892 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 6.0 total cpu time spent up to now is 9199.7 secs total energy = -1130.20881659 Ry Harris-Foulkes estimate = -1130.20949230 Ry estimated scf accuracy < 0.01035912 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 7.5 total cpu time spent up to now is 9336.6 secs total energy = -1130.20750906 Ry Harris-Foulkes estimate = -1130.21085325 Ry estimated scf accuracy < 0.08616940 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TiFeGe.save init_run : 36.06s CPU 22.56s WALL ( 1 calls) electrons : 12750.70s CPU 9312.13s WALL ( 1 calls) Called by init_run: wfcinit : 34.39s CPU 21.56s WALL ( 1 calls) potinit : 0.26s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 10226.44s CPU 8015.09s WALL ( 100 calls) sum_band : 2459.49s CPU 1261.61s WALL ( 100 calls) v_of_rho : 3.11s CPU 1.65s WALL ( 101 calls) v_h : 0.24s CPU 0.14s WALL ( 101 calls) v_xc : 2.86s CPU 1.50s WALL ( 101 calls) newd : 57.76s CPU 31.23s WALL ( 101 calls) mix_rho : 2.37s CPU 1.22s WALL ( 100 calls) Called by c_bands: init_us_2 : 23.75s CPU 12.60s WALL ( 8442 calls) cegterg : 9899.95s CPU 7846.38s WALL ( 4200 calls) Called by sum_band: sum_band:bec : 118.60s CPU 60.07s WALL ( 4200 calls) addusdens : 8.56s CPU 5.62s WALL ( 100 calls) Called by *egterg: h_psi : 7264.43s CPU 5239.09s WALL ( 20864 calls) s_psi : 278.86s CPU 278.51s WALL ( 20864 calls) g_psi : 4.88s CPU 5.39s WALL ( 16622 calls) cdiaghg : 1542.34s CPU 1547.18s WALL ( 20822 calls) cegterg:over : 308.58s CPU 307.42s WALL ( 16622 calls) cegterg:upda : 224.73s CPU 224.00s WALL ( 16622 calls) cegterg:last : 108.23s CPU 107.91s WALL ( 4837 calls) cdiaghg:chol : 62.41s CPU 64.19s WALL ( 20822 calls) cdiaghg:inve : 53.40s CPU 53.65s WALL ( 20822 calls) cdiaghg:para : 111.39s CPU 113.09s WALL ( 41644 calls) Called by h_psi: h_psi:vloc : 6586.13s CPU 4565.43s WALL ( 20864 calls) h_psi:vnl : 662.27s CPU 661.84s WALL ( 20864 calls) add_vuspsi : 326.76s CPU 327.56s WALL ( 20864 calls) General routines calbec : 624.78s CPU 481.54s WALL ( 25064 calls) fft : 6.10s CPU 3.28s WALL ( 1919 calls) fftw : 8302.28s CPU 5388.89s WALL (10098288 calls) davcio : 0.07s CPU 1.16s WALL ( 60 calls) Parallel routines fft_scatter : 4569.54s CPU 3420.21s WALL (10100207 calls) PWSCF : 3h33m CPU 2h35m WALL This run was terminated on: 9:35:56 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=