Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:25: 9 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 46 30 8 3258 1782 252 Max 48 31 9 3264 1801 259 Sum 3319 2223 601 234799 129085 18301 bravais-lattice index = 14 lattice parameter (alat) = 12.4849 a.u. unit-cell volume = 3066.4561 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 190.00 number of Kohn-Sham states= 228 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 12.484881 celldm(2)= 1.000000 celldm(3)= 1.607910 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.199044 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.199044 0.979991 0.000000 ) a(3) = ( 0.000000 0.000000 1.607910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.203108 -0.000000 ) b(2) = ( 0.000000 1.020418 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621926 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Tl 13.00 204.38330 Tl( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8039548 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8039548 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.2073085), wk = 0.0740741 k( 3) = ( 0.0000000 0.3401393 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3401393 0.2073085), wk = 0.1481481 k( 5) = ( 0.3333333 0.0677026 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0677026 0.2073085), wk = 0.1481481 k( 7) = ( 0.3333333 0.4078419 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4078419 0.2073085), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2724367 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2724367 0.2073085), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 234799 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 129085 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 450, 228) NL pseudopotentials 1.87 Mb ( 225, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3260) G-vector shells 0.01 Mb ( 1653) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.26 Mb ( 450, 912) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 3.79 Mb ( 544, 2, 228) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 189.95104, renormalised to 190.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 14.6 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 8.2 total cpu time spent up to now is 142.7 secs total energy = -1615.52401565 Ry Harris-Foulkes estimate = -1615.72361865 Ry estimated scf accuracy < 0.27228030 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.5 total cpu time spent up to now is 199.7 secs total energy = -1615.52398526 Ry Harris-Foulkes estimate = -1615.74816837 Ry estimated scf accuracy < 0.61038599 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.5 total cpu time spent up to now is 258.5 secs total energy = -1610.59632514 Ry Harris-Foulkes estimate = -1616.99162396 Ry estimated scf accuracy < 1556.11105151 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 6.0 total cpu time spent up to now is 302.9 secs total energy = -1615.51458804 Ry Harris-Foulkes estimate = -1615.71063576 Ry estimated scf accuracy < 10.44803685 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.8 total cpu time spent up to now is 335.1 secs total energy = -1615.63225076 Ry Harris-Foulkes estimate = -1615.66055683 Ry estimated scf accuracy < 0.49088911 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.7 total cpu time spent up to now is 367.7 secs total energy = -1615.53683378 Ry Harris-Foulkes estimate = -1615.74291179 Ry estimated scf accuracy < 10.23805923 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.0 total cpu time spent up to now is 399.3 secs total energy = -1615.65103778 Ry Harris-Foulkes estimate = -1615.65251003 Ry estimated scf accuracy < 0.04923543 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 2.8 total cpu time spent up to now is 426.7 secs total energy = -1615.64442050 Ry Harris-Foulkes estimate = -1615.65995211 Ry estimated scf accuracy < 0.64903308 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 2.0 total cpu time spent up to now is 452.7 secs total energy = -1615.65259022 Ry Harris-Foulkes estimate = -1615.65315692 Ry estimated scf accuracy < 0.03749776 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-05, avg # of iterations = 1.7 total cpu time spent up to now is 478.2 secs total energy = -1615.65252244 Ry Harris-Foulkes estimate = -1615.65294560 Ry estimated scf accuracy < 0.03369438 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 2.0 total cpu time spent up to now is 504.5 secs total energy = -1615.65266728 Ry Harris-Foulkes estimate = -1615.65292519 Ry estimated scf accuracy < 0.03198652 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.68E-05, avg # of iterations = 2.9 total cpu time spent up to now is 529.6 secs total energy = -1615.64801365 Ry Harris-Foulkes estimate = -1615.65285320 Ry estimated scf accuracy < 0.02238152 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.18E-05, avg # of iterations = 5.5 total cpu time spent up to now is 565.2 secs total energy = -1615.62867043 Ry Harris-Foulkes estimate = -1615.67548654 Ry estimated scf accuracy < 2.06372783 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 593.8 secs total energy = -1615.65256263 Ry Harris-Foulkes estimate = -1615.65255098 Ry estimated scf accuracy < 0.00047873 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.52E-07, avg # of iterations = 11.5 total cpu time spent up to now is 642.3 secs total energy = -1615.65254276 Ry Harris-Foulkes estimate = -1615.65266486 Ry estimated scf accuracy < 0.00525590 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 669.3 secs total energy = -1615.65260649 Ry Harris-Foulkes estimate = -1615.65261359 Ry estimated scf accuracy < 0.00021961 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 695.6 secs total energy = -1615.65260876 Ry Harris-Foulkes estimate = -1615.65261391 Ry estimated scf accuracy < 0.00014325 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-08, avg # of iterations = 3.3 total cpu time spent up to now is 722.6 secs total energy = -1615.65260700 Ry Harris-Foulkes estimate = -1615.65261618 Ry estimated scf accuracy < 0.00031523 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 748.3 secs total energy = -1615.65261098 Ry Harris-Foulkes estimate = -1615.65261364 Ry estimated scf accuracy < 0.00006092 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 774.2 secs total energy = -1615.65260449 Ry Harris-Foulkes estimate = -1615.65262111 Ry estimated scf accuracy < 0.00063228 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 798.0 secs total energy = -1615.65260976 Ry Harris-Foulkes estimate = -1615.65261619 Ry estimated scf accuracy < 0.00025113 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 822.0 secs total energy = -1615.65259979 Ry Harris-Foulkes estimate = -1615.65262180 Ry estimated scf accuracy < 0.00071410 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 848.1 secs total energy = -1615.65250354 Ry Harris-Foulkes estimate = -1615.65272569 Ry estimated scf accuracy < 0.00941387 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 3.0 total cpu time spent up to now is 873.9 secs total energy = -1615.65261311 Ry Harris-Foulkes estimate = -1615.65261320 Ry estimated scf accuracy < 0.00000242 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.6 total cpu time spent up to now is 904.1 secs total energy = -1615.65261041 Ry Harris-Foulkes estimate = -1615.65261629 Ry estimated scf accuracy < 0.00024628 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 932.1 secs total energy = -1615.65261288 Ry Harris-Foulkes estimate = -1615.65261377 Ry estimated scf accuracy < 0.00003319 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 963.7 secs total energy = -1615.65261123 Ry Harris-Foulkes estimate = -1615.65261547 Ry estimated scf accuracy < 0.00017341 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 992.8 secs total energy = -1615.65261320 Ry Harris-Foulkes estimate = -1615.65261348 Ry estimated scf accuracy < 0.00000400 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1020.3 secs total energy = -1615.65261271 Ry Harris-Foulkes estimate = -1615.65261403 Ry estimated scf accuracy < 0.00005099 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1051.3 secs total energy = -1615.65261150 Ry Harris-Foulkes estimate = -1615.65261530 Ry estimated scf accuracy < 0.00016022 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1078.5 secs total energy = -1615.65261282 Ry Harris-Foulkes estimate = -1615.65261396 Ry estimated scf accuracy < 0.00004881 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.4 total cpu time spent up to now is 1106.0 secs total energy = -1615.65261303 Ry Harris-Foulkes estimate = -1615.65261376 Ry estimated scf accuracy < 0.00003020 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1131.3 secs total energy = -1615.65261308 Ry Harris-Foulkes estimate = -1615.65261343 Ry estimated scf accuracy < 0.00000230 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1163.2 secs total energy = -1615.65260647 Ry Harris-Foulkes estimate = -1615.65262042 Ry estimated scf accuracy < 0.00059896 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1192.9 secs total energy = -1615.65261131 Ry Harris-Foulkes estimate = -1615.65261535 Ry estimated scf accuracy < 0.00016420 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1221.0 secs total energy = -1615.65260945 Ry Harris-Foulkes estimate = -1615.65261733 Ry estimated scf accuracy < 0.00033963 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1251.8 secs total energy = -1615.65261139 Ry Harris-Foulkes estimate = -1615.65261521 Ry estimated scf accuracy < 0.00015341 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1281.6 secs total energy = -1615.65260686 Ry Harris-Foulkes estimate = -1615.65262004 Ry estimated scf accuracy < 0.00056212 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1314.2 secs total energy = -1615.65261279 Ry Harris-Foulkes estimate = -1615.65261399 Ry estimated scf accuracy < 0.00004983 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1342.4 secs total energy = -1615.65261298 Ry Harris-Foulkes estimate = -1615.65261376 Ry estimated scf accuracy < 0.00003003 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1371.8 secs total energy = -1615.65261177 Ry Harris-Foulkes estimate = -1615.65261496 Ry estimated scf accuracy < 0.00013369 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1402.6 secs total energy = -1615.65260554 Ry Harris-Foulkes estimate = -1615.65261571 Ry estimated scf accuracy < 0.00019546 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1442.7 secs total energy = -1615.65245126 Ry Harris-Foulkes estimate = -1615.65277839 Ry estimated scf accuracy < 0.01390017 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1483.3 secs total energy = -1615.65260914 Ry Harris-Foulkes estimate = -1615.65261693 Ry estimated scf accuracy < 0.00032431 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.6 total cpu time spent up to now is 1518.3 secs total energy = -1615.65259919 Ry Harris-Foulkes estimate = -1615.65262756 Ry estimated scf accuracy < 0.00119543 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1551.1 secs total energy = -1615.65260586 Ry Harris-Foulkes estimate = -1615.65262042 Ry estimated scf accuracy < 0.00060925 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1585.9 secs total energy = -1615.65259659 Ry Harris-Foulkes estimate = -1615.65263030 Ry estimated scf accuracy < 0.00143113 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1620.9 secs total energy = -1615.65260604 Ry Harris-Foulkes estimate = -1615.65261820 Ry estimated scf accuracy < 0.00040803 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1662.3 secs total energy = -1615.65252402 Ry Harris-Foulkes estimate = -1615.65268976 Ry estimated scf accuracy < 0.00644232 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.3 total cpu time spent up to now is 1704.7 secs total energy = -1615.65218348 Ry Harris-Foulkes estimate = -1615.65303722 Ry estimated scf accuracy < 0.03575632 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 6.5 total cpu time spent up to now is 1757.8 secs total energy = -1615.65219720 Ry Harris-Foulkes estimate = -1615.65301499 Ry estimated scf accuracy < 0.03485815 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 6.5 total cpu time spent up to now is 1815.0 secs total energy = -1615.65202570 Ry Harris-Foulkes estimate = -1615.65320964 Ry estimated scf accuracy < 0.05040034 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 6.4 total cpu time spent up to now is 1871.8 secs total energy = -1615.65257553 Ry Harris-Foulkes estimate = -1615.65262370 Ry estimated scf accuracy < 0.00095308 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1922.2 secs total energy = -1615.65181885 Ry Harris-Foulkes estimate = -1615.65340965 Ry estimated scf accuracy < 0.06815597 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 1974.6 secs total energy = -1615.65225052 Ry Harris-Foulkes estimate = -1615.65294544 Ry estimated scf accuracy < 0.02817713 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2029.6 secs total energy = -1615.65155477 Ry Harris-Foulkes estimate = -1615.65366611 Ry estimated scf accuracy < 0.09124232 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2083.6 secs total energy = -1615.65171526 Ry Harris-Foulkes estimate = -1615.65326199 Ry estimated scf accuracy < 0.05526363 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 6.2 total cpu time spent up to now is 2138.2 secs total energy = -1615.64492502 Ry Harris-Foulkes estimate = -1615.66028332 Ry estimated scf accuracy < 0.66019639 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 7.2 total cpu time spent up to now is 2195.9 secs total energy = -1615.65109974 Ry Harris-Foulkes estimate = -1615.65412419 Ry estimated scf accuracy < 0.12906885 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2246.1 secs total energy = -1615.65230983 Ry Harris-Foulkes estimate = -1615.65290800 Ry estimated scf accuracy < 0.02512693 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2296.7 secs total energy = -1615.65229624 Ry Harris-Foulkes estimate = -1615.65292854 Ry estimated scf accuracy < 0.02737680 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.3 total cpu time spent up to now is 2344.3 secs total energy = -1615.65036036 Ry Harris-Foulkes estimate = -1615.65279807 Ry estimated scf accuracy < 0.01562019 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 10.0 total cpu time spent up to now is 2420.6 secs total energy = -1615.58046083 Ry Harris-Foulkes estimate = -1615.71748446 Ry estimated scf accuracy < 6.52755358 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 10.0 total cpu time spent up to now is 2497.4 secs total energy = -1615.64459887 Ry Harris-Foulkes estimate = -1615.66006795 Ry estimated scf accuracy < 0.65876692 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 8.5 total cpu time spent up to now is 2555.0 secs total energy = -1615.63670098 Ry Harris-Foulkes estimate = -1615.66815683 Ry estimated scf accuracy < 1.36073855 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 8.9 total cpu time spent up to now is 2609.8 secs total energy = -1615.64548948 Ry Harris-Foulkes estimate = -1615.65933527 Ry estimated scf accuracy < 0.59563031 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 8.1 total cpu time spent up to now is 2664.5 secs total energy = -1615.64077180 Ry Harris-Foulkes estimate = -1615.66444503 Ry estimated scf accuracy < 1.02778265 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 8.2 total cpu time spent up to now is 2724.8 secs total energy = -1615.65162019 Ry Harris-Foulkes estimate = -1615.65340582 Ry estimated scf accuracy < 0.06882290 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 5.5 total cpu time spent up to now is 2777.4 secs total energy = -1615.64598809 Ry Harris-Foulkes estimate = -1615.65820602 Ry estimated scf accuracy < 0.48389874 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 9.4 total cpu time spent up to now is 2843.1 secs total energy = -1615.61783566 Ry Harris-Foulkes estimate = -1615.68434812 Ry estimated scf accuracy < 2.88616102 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 9.8 total cpu time spent up to now is 2917.2 secs total energy = -1615.56790950 Ry Harris-Foulkes estimate = -1615.71255700 Ry estimated scf accuracy < 6.07176642 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 17.3 total cpu time spent up to now is 3053.8 secs total energy = -1611.52790297 Ry Harris-Foulkes estimate = -1616.85804662 Ry estimated scf accuracy < 1145.62604086 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 18.0 total cpu time spent up to now is 3185.6 secs total energy = -1615.64803656 Ry Harris-Foulkes estimate = -1615.63138602 Ry estimated scf accuracy < 0.08311759 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 11.0 total cpu time spent up to now is 3261.8 secs total energy = -1615.58779571 Ry Harris-Foulkes estimate = -1615.71105723 Ry estimated scf accuracy < 5.87879359 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 11.0 total cpu time spent up to now is 3337.7 secs total energy = -1615.64151087 Ry Harris-Foulkes estimate = -1615.66200645 Ry estimated scf accuracy < 0.83515347 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 10.4 total cpu time spent up to now is 3412.5 secs total energy = -1615.58179014 Ry Harris-Foulkes estimate = -1615.71427950 Ry estimated scf accuracy < 6.68777981 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 10.1 total cpu time spent up to now is 3484.3 secs total energy = -1615.60522355 Ry Harris-Foulkes estimate = -1615.68038832 Ry estimated scf accuracy < 2.50897141 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 17.7 total cpu time spent up to now is 3581.6 secs total energy = -1613.92136188 Ry Harris-Foulkes estimate = -1616.50129627 Ry estimated scf accuracy < 255.24885248 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 16.3 total cpu time spent up to now is 3685.2 secs total energy = -1615.43163197 Ry Harris-Foulkes estimate = -1615.81112256 Ry estimated scf accuracy < 22.43708506 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 12.2 total cpu time spent up to now is 3780.4 secs total energy = -1615.54037303 Ry Harris-Foulkes estimate = -1615.75216129 Ry estimated scf accuracy < 10.41705404 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 10.0 total cpu time spent up to now is 3861.6 secs total energy = -1615.62872520 Ry Harris-Foulkes estimate = -1615.66716893 Ry estimated scf accuracy < 1.32903104 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 12.2 total cpu time spent up to now is 3957.5 secs total energy = -1614.67978117 Ry Harris-Foulkes estimate = -1616.05170917 Ry estimated scf accuracy < 115.78850353 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 15.5 negative rho (up, down): 2.391E-05 0.000E+00 total cpu time spent up to now is 4089.8 secs total energy = -1497.35461226 Ry Harris-Foulkes estimate = -1697.58207340 Ry estimated scf accuracy < 190948.65432978 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 42.5 total cpu time spent up to now is 4290.6 secs total energy = -1609.64565458 Ry Harris-Foulkes estimate = -1616.24655145 Ry estimated scf accuracy < 2101.81511274 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 18.3 total cpu time spent up to now is 4418.2 secs total energy = -1509.71821166 Ry Harris-Foulkes estimate = -1681.91855337 Ry estimated scf accuracy < 166226.18847560 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 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 c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 39.2 total cpu time spent up to now is 4617.0 secs total energy = -1552.00338748 Ry Harris-Foulkes estimate = -1647.30795443 Ry estimated scf accuracy < 92747.52103817 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 18.6 total cpu time spent up to now is 4765.3 secs total energy = -1552.19943470 Ry Harris-Foulkes estimate = -1661.11540910 Ry estimated scf accuracy < 97249.92367982 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 19.7 total cpu time spent up to now is 4915.1 secs total energy = -1614.76270811 Ry Harris-Foulkes estimate = -1615.36294320 Ry estimated scf accuracy < 100.65587550 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 27.8 total cpu time spent up to now is 5071.9 secs total energy = -1604.20282172 Ry Harris-Foulkes estimate = -1617.47395509 Ry estimated scf accuracy < 10339.65343288 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 16.2 negative rho (up, down): 5.140E+00 0.000E+00 total cpu time spent up to now is 5209.7 secs total energy = -1548.21512057 Ry Harris-Foulkes estimate = -1637.53796124 Ry estimated scf accuracy < 87910.44537134 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 17.9 negative rho (up, down): 4.313E+00 0.000E+00 total cpu time spent up to now is 5329.7 secs total energy = -1474.92722319 Ry Harris-Foulkes estimate = -4425.10136010 Ry estimated scf accuracy < 305726.61944281 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 16.7 negative rho (up, down): 1.038E+00 0.000E+00 total cpu time spent up to now is 5460.1 secs total energy = -1397.99232146 Ry Harris-Foulkes estimate = -4008.25550099 Ry estimated scf accuracy < 304341.47020639 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 14.1 negative rho (up, down): 2.075E-01 0.000E+00 total cpu time spent up to now is 5579.0 secs total energy = -1436.38537168 Ry Harris-Foulkes estimate = -2757.19318678 Ry estimated scf accuracy < 297631.16571607 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 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: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 24.7 negative rho (up, down): 2.046E+00 0.000E+00 total cpu time spent up to now is 5734.2 secs total energy = -1429.78878627 Ry Harris-Foulkes estimate = -1901.94380300 Ry estimated scf accuracy < 189818.29241468 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 17.2 negative rho (up, down): 9.356E-01 0.000E+00 total cpu time spent up to now is 5863.7 secs total energy = -1463.32703539 Ry Harris-Foulkes estimate = -3066.53605616 Ry estimated scf accuracy < 277587.28049200 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 14.6 negative rho (up, down): 4.586E-04 0.000E+00 total cpu time spent up to now is 6002.3 secs total energy = -1453.52388203 Ry Harris-Foulkes estimate = -2391.13053235 Ry estimated scf accuracy < 268921.62299087 Ry iteration # 97 ecut= 46.00 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: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 45.6 negative rho (up, down): 1.097E+02 0.000E+00 total cpu time spent up to now is 6209.4 secs total energy = 1890.02282239 Ry Harris-Foulkes estimate = -1728.16123249 Ry estimated scf accuracy < 111884.34365143 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 23.4 negative rho (up, down): 1.218E+02 0.000E+00 total cpu time spent up to now is 6403.9 secs total energy = -2056.43073642 Ry Harris-Foulkes estimate = -43665.33947044 Ry estimated scf accuracy < 355659.08986484 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 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 ethr = 1.21E-09, avg # of iterations = 38.7 negative rho (up, down): 2.328E+02 0.000E+00 total cpu time spent up to now is 6679.9 secs total energy = 3943.00540126 Ry Harris-Foulkes estimate = -49010.74355603 Ry estimated scf accuracy < 360665.74076192 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.21E-09, avg # of iterations = 20.2 negative rho (up, down): 8.693E+01 0.000E+00 total cpu time spent up to now is 6871.4 secs total energy = -13494.25951713 Ry Harris-Foulkes estimate = -89340.51054310 Ry estimated scf accuracy < 405986.45335798 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ca3Tl5.save init_run : 16.52s CPU 12.20s WALL ( 1 calls) electrons : 7906.93s CPU 6856.86s WALL ( 1 calls) Called by init_run: wfcinit : 14.44s CPU 10.98s WALL ( 1 calls) potinit : 0.43s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 6985.33s CPU 6377.65s WALL ( 101 calls) sum_band : 826.28s CPU 426.54s WALL ( 101 calls) v_of_rho : 5.70s CPU 2.93s WALL ( 101 calls) v_h : 0.41s CPU 0.21s WALL ( 101 calls) v_xc : 5.29s CPU 2.73s WALL ( 101 calls) newd : 77.15s CPU 42.11s WALL ( 101 calls) mix_rho : 6.70s CPU 3.46s WALL ( 101 calls) Called by c_bands: init_us_2 : 4.61s CPU 2.43s WALL ( 2030 calls) cegterg : 6905.62s CPU 6336.02s WALL ( 1075 calls) Called by sum_band: sum_band:bec : 71.56s CPU 36.35s WALL ( 1010 calls) addusdens : 19.86s CPU 12.80s WALL ( 101 calls) Called by *egterg: h_psi : 3802.62s CPU 3232.33s WALL ( 10126 calls) s_psi : 262.93s CPU 262.62s WALL ( 10126 calls) g_psi : 2.68s CPU 2.70s WALL ( 9041 calls) cdiaghg : 2228.52s CPU 2236.07s WALL ( 10106 calls) cegterg:over : 262.75s CPU 262.98s WALL ( 9041 calls) cegterg:upda : 158.45s CPU 159.57s WALL ( 9041 calls) cegterg:last : 106.23s CPU 106.63s WALL ( 1888 calls) cdiaghg:chol : 72.67s CPU 73.32s WALL ( 10106 calls) cdiaghg:inve : 68.49s CPU 68.91s WALL ( 10106 calls) cdiaghg:para : 159.68s CPU 161.37s WALL ( 20212 calls) Called by h_psi: h_psi:vloc : 3411.34s CPU 2839.62s WALL ( 10126 calls) h_psi:vnl : 386.10s CPU 388.06s WALL ( 10126 calls) add_vuspsi : 185.48s CPU 187.35s WALL ( 10126 calls) General routines calbec : 299.47s CPU 251.13s WALL ( 11136 calls) fft : 21.16s CPU 11.00s WALL ( 3133 calls) ffts : 3.07s CPU 1.57s WALL ( 808 calls) fftw : 3956.22s CPU 3096.81s WALL ( 5094544 calls) interpolate : 7.68s CPU 3.93s WALL ( 808 calls) davcio : 0.15s CPU 0.21s WALL ( 28 calls) Parallel routines fft_scatter : 2954.33s CPU 2550.50s WALL ( 5098485 calls) PWSCF : 2h12m CPU 1h54m WALL This run was terminated on: 1:19:41 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=