Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:34 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 164 90 24 9119 3744 525 Max 165 91 25 9123 3762 528 Sum 5915 3263 883 328329 135221 18943 bravais-lattice index = 14 lattice parameter (alat) = 15.3867 a.u. unit-cell volume = 3318.4475 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 325.0000 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)= 15.386715 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.262170 celldm(5)= 0.262170 celldm(6)= 0.262170 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.262170 0.965022 0.000000 ) a(3) = ( 0.262170 0.200448 0.943974 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.271673 -0.220042 ) b(2) = ( 0.000000 1.036246 -0.220042 ) b(3) = ( 0.000000 0.000000 1.059351 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3531170), wk = 0.0740741 k( 3) = ( 0.0000000 0.3454154 -0.0733473), wk = 0.0740741 k( 4) = ( 0.0000000 0.3454154 0.2797697), wk = 0.0740741 k( 5) = ( 0.0000000 0.3454154 -0.4264642), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0905576 -0.0733473), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0905576 0.2797697), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0905576 -0.4264642), wk = 0.0740741 k( 9) = ( 0.3333333 0.2548578 -0.1466945), wk = 0.0740741 k( 10) = ( 0.3333333 0.2548578 0.2064225), wk = 0.0740741 k( 11) = ( 0.3333333 0.2548578 -0.4998115), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4359730 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4359730 0.3531170), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4359730 -0.3531170), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 328329 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 135221 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.95 Mb ( 956, 202) NL pseudopotentials 5.08 Mb ( 478, 696) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9120) G-vector shells 0.05 Mb ( 7086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.79 Mb ( 956, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 4.29 Mb ( 696, 2, 202) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 167.98602, renormalised to 168.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.73E-04, avg # of iterations = 1.1 total cpu time spent up to now is 59.5 secs total energy = -988.04520784 Ry Harris-Foulkes estimate = -989.13096585 Ry estimated scf accuracy < 1.49809230 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 5.4 total cpu time spent up to now is 95.3 secs total energy = -987.52588048 Ry Harris-Foulkes estimate = -989.30282247 Ry estimated scf accuracy < 6.75948070 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 5.0 negative rho (up, down): 3.179E-02 0.000E+00 total cpu time spent up to now is 140.6 secs total energy = -890.24163799 Ry Harris-Foulkes estimate = -1088.05931488 Ry estimated scf accuracy < 157318.10459664 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-04, avg # of iterations = 8.6 negative rho (up, down): 1.298E-05 0.000E+00 total cpu time spent up to now is 182.1 secs total energy = -988.36707784 Ry Harris-Foulkes estimate = -988.11789049 Ry estimated scf accuracy < 0.49504425 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 5.9 total cpu time spent up to now is 232.1 secs total energy = -978.87813458 Ry Harris-Foulkes estimate = -990.44029840 Ry estimated scf accuracy < 8431.84334278 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 6.1 total cpu time spent up to now is 269.6 secs total energy = -988.65202717 Ry Harris-Foulkes estimate = -988.58038828 Ry estimated scf accuracy < 1.18981504 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 291.9 secs total energy = -988.64966018 Ry Harris-Foulkes estimate = -988.72626363 Ry estimated scf accuracy < 5.24921543 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 313.8 secs total energy = -988.69274600 Ry Harris-Foulkes estimate = -988.69626202 Ry estimated scf accuracy < 0.55082063 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 334.8 secs total energy = -988.68715501 Ry Harris-Foulkes estimate = -988.70633435 Ry estimated scf accuracy < 1.43029627 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 355.4 secs total energy = -988.69583888 Ry Harris-Foulkes estimate = -988.69702931 Ry estimated scf accuracy < 0.51778547 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 1.4 total cpu time spent up to now is 375.6 secs total energy = -988.69131810 Ry Harris-Foulkes estimate = -988.70116719 Ry estimated scf accuracy < 0.92513514 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 1.1 total cpu time spent up to now is 395.0 secs total energy = -988.59400768 Ry Harris-Foulkes estimate = -988.69600613 Ry estimated scf accuracy < 0.43933740 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.1 negative rho (up, down): 7.554E-06 0.000E+00 total cpu time spent up to now is 438.5 secs total energy = -974.42904627 Ry Harris-Foulkes estimate = -991.39582385 Ry estimated scf accuracy < 8939.37468554 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 4.9 total cpu time spent up to now is 478.0 secs total energy = -987.37221315 Ry Harris-Foulkes estimate = -989.03890854 Ry estimated scf accuracy < 295.31426962 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 1.047E-05 0.000E+00 total cpu time spent up to now is 522.4 secs total energy = -974.99306412 Ry Harris-Foulkes estimate = -991.12354262 Ry estimated scf accuracy < 14118.52630478 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.6 total cpu time spent up to now is 562.1 secs total energy = -988.65085140 Ry Harris-Foulkes estimate = -988.50447706 Ry estimated scf accuracy < 0.54941991 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.9 total cpu time spent up to now is 582.8 secs total energy = -988.68701187 Ry Harris-Foulkes estimate = -988.66027173 Ry estimated scf accuracy < 0.67916342 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 602.4 secs total energy = -988.69407646 Ry Harris-Foulkes estimate = -988.69093689 Ry estimated scf accuracy < 0.32510985 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 621.9 secs total energy = -988.69332943 Ry Harris-Foulkes estimate = -988.69551364 Ry estimated scf accuracy < 0.41705420 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 641.5 secs total energy = -988.69417415 Ry Harris-Foulkes estimate = -988.69464892 Ry estimated scf accuracy < 0.30117696 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 661.3 secs total energy = -988.69404906 Ry Harris-Foulkes estimate = -988.69437411 Ry estimated scf accuracy < 0.27172342 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 680.9 secs total energy = -988.61417136 Ry Harris-Foulkes estimate = -988.69424357 Ry estimated scf accuracy < 0.25772564 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.0 negative rho (up, down): 5.654E-03 0.000E+00 total cpu time spent up to now is 720.9 secs total energy = -928.74627977 Ry Harris-Foulkes estimate = -1030.27515534 Ry estimated scf accuracy < 98067.49848387 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 12.4 negative rho (up, down): 3.131E-07 0.000E+00 total cpu time spent up to now is 785.8 secs total energy = -987.32347339 Ry Harris-Foulkes estimate = -988.70261344 Ry estimated scf accuracy < 263.28574524 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.0 total cpu time spent up to now is 819.6 secs total energy = -988.28495808 Ry Harris-Foulkes estimate = -988.71666850 Ry estimated scf accuracy < 57.85174785 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.0 total cpu time spent up to now is 847.0 secs total energy = -988.66309290 Ry Harris-Foulkes estimate = -988.68856811 Ry estimated scf accuracy < 2.79906089 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 870.0 secs total energy = -988.63892061 Ry Harris-Foulkes estimate = -988.71792654 Ry estimated scf accuracy < 3.09451300 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.3 total cpu time spent up to now is 908.0 secs total energy = -980.41103228 Ry Harris-Foulkes estimate = -990.83191424 Ry estimated scf accuracy < 3127.20842109 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.1 total cpu time spent up to now is 945.1 secs total energy = -988.61370405 Ry Harris-Foulkes estimate = -988.65592467 Ry estimated scf accuracy < 6.66131569 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 4.0 total cpu time spent up to now is 975.2 secs total energy = -987.80022231 Ry Harris-Foulkes estimate = -989.16005171 Ry estimated scf accuracy < 141.40139745 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1004.5 secs total energy = -988.68538163 Ry Harris-Foulkes estimate = -988.68838347 Ry estimated scf accuracy < 0.16901879 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1032.2 secs total energy = -988.05408023 Ry Harris-Foulkes estimate = -989.01745356 Ry estimated scf accuracy < 84.15092238 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 4.248E-03 0.000E+00 total cpu time spent up to now is 1079.7 secs total energy = -930.37425430 Ry Harris-Foulkes estimate = -1023.44974527 Ry estimated scf accuracy < 95120.50710447 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 13.1 total cpu time spent up to now is 1151.3 secs total energy = -987.81934105 Ry Harris-Foulkes estimate = -988.56253067 Ry estimated scf accuracy < 125.81302469 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1184.5 secs total energy = -988.54075385 Ry Harris-Foulkes estimate = -988.61000742 Ry estimated scf accuracy < 15.23420699 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1210.0 secs total energy = -988.68810912 Ry Harris-Foulkes estimate = -988.66906728 Ry estimated scf accuracy < 0.34054715 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1231.5 secs total energy = -988.66522004 Ry Harris-Foulkes estimate = -988.69671959 Ry estimated scf accuracy < 0.73025283 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.2 negative rho (up, down): 1.587E-06 0.000E+00 total cpu time spent up to now is 1276.0 secs total energy = -976.64707829 Ry Harris-Foulkes estimate = -991.12342832 Ry estimated scf accuracy < 9200.68242167 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 9.1 total cpu time spent up to now is 1330.3 secs total energy = -988.66293551 Ry Harris-Foulkes estimate = -988.53837657 Ry estimated scf accuracy < 0.45047312 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1352.4 secs total energy = -988.63683707 Ry Harris-Foulkes estimate = -988.67447436 Ry estimated scf accuracy < 0.81616227 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 3.694E-03 0.000E+00 total cpu time spent up to now is 1395.6 secs total energy = -939.14263555 Ry Harris-Foulkes estimate = -1005.74920317 Ry estimated scf accuracy < 72425.50538048 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 11.9 total cpu time spent up to now is 1471.2 secs total energy = -988.33236426 Ry Harris-Foulkes estimate = -988.39995104 Ry estimated scf accuracy < 18.48616922 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.1 negative rho (up, down): 4.719E-04 0.000E+00 total cpu time spent up to now is 1518.8 secs total energy = -944.31426694 Ry Harris-Foulkes estimate = -1003.68735545 Ry estimated scf accuracy < 64494.68734520 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 12.0 total cpu time spent up to now is 1583.4 secs total energy = -988.33997387 Ry Harris-Foulkes estimate = -988.40777939 Ry estimated scf accuracy < 26.80946606 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1611.3 secs total energy = -988.63192201 Ry Harris-Foulkes estimate = -988.56473016 Ry estimated scf accuracy < 0.78762071 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 1.467E-04 0.000E+00 total cpu time spent up to now is 1655.5 secs total energy = -955.89275324 Ry Harris-Foulkes estimate = -1000.88487034 Ry estimated scf accuracy < 45473.29098126 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 6.6 negative rho (up, down): 1.601E-05 0.000E+00 total cpu time spent up to now is 1701.3 secs total energy = -971.54515011 Ry Harris-Foulkes estimate = -991.68779906 Ry estimated scf accuracy < 20741.77151524 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 9.635E-04 0.000E+00 total cpu time spent up to now is 1748.6 secs total energy = -958.47713777 Ry Harris-Foulkes estimate = -1008.47402351 Ry estimated scf accuracy < 48800.27202050 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 8.093E-03 0.000E+00 total cpu time spent up to now is 1791.6 secs total energy = -909.00524003 Ry Harris-Foulkes estimate = -1049.70277572 Ry estimated scf accuracy < 123485.46930887 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.6 negative rho (up, down): 1.640E-02 0.000E+00 total cpu time spent up to now is 1836.9 secs total energy = -910.61294352 Ry Harris-Foulkes estimate = -1081.60796416 Ry estimated scf accuracy < 119370.25559746 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 7.9 negative rho (up, down): 5.582E-03 0.000E+00 total cpu time spent up to now is 1894.8 secs total energy = -932.48251912 Ry Harris-Foulkes estimate = -1016.46652150 Ry estimated scf accuracy < 91373.32558308 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 12.3 total cpu time spent up to now is 1971.0 secs total energy = -987.89890262 Ry Harris-Foulkes estimate = -988.50792993 Ry estimated scf accuracy < 99.42654348 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 6.0 negative rho (up, down): 9.656E-06 0.000E+00 total cpu time spent up to now is 2019.4 secs total energy = -967.36924975 Ry Harris-Foulkes estimate = -993.24525938 Ry estimated scf accuracy < 27872.52063417 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 6.891E+00 0.000E+00 total cpu time spent up to now is 2062.5 secs total energy = -929.70963222 Ry Harris-Foulkes estimate = -995.21943457 Ry estimated scf accuracy < 36784.72843155 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 6.0 negative rho (up, down): 2.173E-02 0.000E+00 total cpu time spent up to now is 2110.0 secs total energy = -909.39320045 Ry Harris-Foulkes estimate = -4273.39499725 Ry estimated scf accuracy < 185732.63613875 Ry iteration # 56 ecut= 45.00 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 = 1.01E-04, avg # of iterations = 16.6 negative rho (up, down): 2.582E-01 0.000E+00 total cpu time spent up to now is 2165.9 secs total energy = -982.93357389 Ry Harris-Foulkes estimate = -997.66930221 Ry estimated scf accuracy < 41203.91718718 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 1.639E-01 0.000E+00 total cpu time spent up to now is 2211.3 secs total energy = -927.27095647 Ry Harris-Foulkes estimate = -1334.44545040 Ry estimated scf accuracy < 116917.00340153 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 3.883E-02 0.000E+00 total cpu time spent up to now is 2254.8 secs total energy = -896.73722835 Ry Harris-Foulkes estimate = -1243.13197529 Ry estimated scf accuracy < 148008.14924334 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 8.208E-01 0.000E+00 total cpu time spent up to now is 2298.7 secs total energy = -916.71959070 Ry Harris-Foulkes estimate = -1258.32440270 Ry estimated scf accuracy < 172590.57014371 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 5.0 negative rho (up, down): 3.999E-02 0.000E+00 total cpu time spent up to now is 2340.6 secs total energy = -876.98562439 Ry Harris-Foulkes estimate = -1681.77087984 Ry estimated scf accuracy < 178384.72781466 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 9.8 negative rho (up, down): 1.523E+02 0.000E+00 total cpu time spent up to now is 2408.2 secs total energy = 6060.10669076 Ry Harris-Foulkes estimate = -1115.05222367 Ry estimated scf accuracy < 112338.76670950 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 8.2 negative rho (up, down): 8.729E+01 0.000E+00 total cpu time spent up to now is 2480.9 secs total energy = -5826.91238333 Ry Harris-Foulkes estimate = -57476.37328610 Ry estimated scf accuracy < 249182.61750713 Ry iteration # 63 ecut= 45.00 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 c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.01E-04, avg # of iterations = 19.4 negative rho (up, down): 8.145E+01 0.000E+00 total cpu time spent up to now is 2575.2 secs total energy = -3508.38566249 Ry Harris-Foulkes estimate = -34847.02385605 Ry estimated scf accuracy < 222904.64361428 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.2 negative rho (up, down): 1.998E+01 0.000E+00 total cpu time spent up to now is 2670.2 secs total energy = -4985.91735399 Ry Harris-Foulkes estimate = -32212.07936191 Ry estimated scf accuracy < 219219.50397248 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.7 negative rho (up, down): 7.077E+01 0.000E+00 total cpu time spent up to now is 2766.6 secs total energy = -2231.07364793 Ry Harris-Foulkes estimate = -10494.85822923 Ry estimated scf accuracy < 193627.73159392 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 9.8 negative rho (up, down): 3.020E+01 0.000E+00 total cpu time spent up to now is 2839.9 secs total energy = -6239.95432230 Ry Harris-Foulkes estimate = -28923.90501877 Ry estimated scf accuracy < 214958.88108769 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.3 negative rho (up, down): 7.427E+01 0.000E+00 total cpu time spent up to now is 2932.8 secs total energy = 1450.86708957 Ry Harris-Foulkes estimate = -14221.71437813 Ry estimated scf accuracy < 198339.59896361 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 12.3 negative rho (up, down): 3.964E+01 0.000E+00 total cpu time spent up to now is 3034.8 secs total energy = -926.58360430 Ry Harris-Foulkes estimate = -29791.35241990 Ry estimated scf accuracy < 217629.71625365 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 10.4 negative rho (up, down): 5.160E+01 0.000E+00 total cpu time spent up to now is 3116.0 secs total energy = -1821.36087064 Ry Harris-Foulkes estimate = -17536.63680158 Ry estimated scf accuracy < 202623.20057946 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 13.0 negative rho (up, down): 2.293E+02 0.000E+00 total cpu time spent up to now is 3208.1 secs total energy = 18630.50017162 Ry Harris-Foulkes estimate = -21807.69217297 Ry estimated scf accuracy < 208593.10080164 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 14.2 negative rho (up, down): 1.902E+01 0.000E+00 total cpu time spent up to now is 3302.7 secs total energy = -9823.54596371 Ry Harris-Foulkes estimate = -88665.85983776 Ry estimated scf accuracy < 281330.97024829 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.6 negative rho (up, down): 2.346E+01 0.000E+00 total cpu time spent up to now is 3417.7 secs total energy = 212.07567646 Ry Harris-Foulkes estimate = -10945.78802643 Ry estimated scf accuracy < 193631.95309892 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 14.2 negative rho (up, down): 2.384E+01 0.000E+00 total cpu time spent up to now is 3531.7 secs total energy = -186.56079206 Ry Harris-Foulkes estimate = -11568.80282133 Ry estimated scf accuracy < 195937.23301924 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.01E-04, avg # of iterations = 12.2 negative rho (up, down): 8.309E+01 0.000E+00 total cpu time spent up to now is 3602.6 secs total energy = -1962.81853862 Ry Harris-Foulkes estimate = -11529.39445798 Ry estimated scf accuracy < 196161.96043439 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.01E-04, avg # of iterations = 15.8 negative rho (up, down): 3.503E+01 0.000E+00 total cpu time spent up to now is 3683.2 secs total energy = -5039.92140690 Ry Harris-Foulkes estimate = -31322.38899714 Ry estimated scf accuracy < 221122.80208476 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 9.9 negative rho (up, down): 7.161E+01 0.000E+00 total cpu time spent up to now is 3760.4 secs total energy = 9252.83385620 Ry Harris-Foulkes estimate = -15196.78671204 Ry estimated scf accuracy < 200857.51958802 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 19.0 negative rho (up, down): 5.477E+01 0.000E+00 total cpu time spent up to now is 3907.5 secs total energy = -3082.59863165 Ry Harris-Foulkes estimate = -31405.10604456 Ry estimated scf accuracy < 216759.06312893 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 16.6 negative rho (up, down): 4.348E+01 0.000E+00 total cpu time spent up to now is 4026.7 secs total energy = -247.87488369 Ry Harris-Foulkes estimate = -24221.23254141 Ry estimated scf accuracy < 209490.33684337 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 13.8 negative rho (up, down): 9.846E+01 0.000E+00 total cpu time spent up to now is 4143.8 secs total energy = 3463.87218941 Ry Harris-Foulkes estimate = -19084.85628106 Ry estimated scf accuracy < 205060.51870437 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 16.9 negative rho (up, down): 2.727E+00 0.000E+00 total cpu time spent up to now is 4227.2 secs total energy = -2171.19825555 Ry Harris-Foulkes estimate = -38759.95852843 Ry estimated scf accuracy < 227999.68236548 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 13.3 negative rho (up, down): 7.450E+01 0.000E+00 total cpu time spent up to now is 4313.0 secs total energy = -18388.52789145 Ry Harris-Foulkes estimate = -3478.81647096 Ry estimated scf accuracy < 184781.00965668 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 16.0 negative rho (up, down): 3.857E+01 0.000E+00 total cpu time spent up to now is 4432.8 secs total energy = -13250.10915243 Ry Harris-Foulkes estimate = -31960.40849385 Ry estimated scf accuracy < 217595.64103367 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 12.3 negative rho (up, down): 1.437E+02 0.000E+00 total cpu time spent up to now is 4511.9 secs total energy = -24150.54207822 Ry Harris-Foulkes estimate = -18741.80516046 Ry estimated scf accuracy < 202478.16476298 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.01E-04, avg # of iterations = 19.2 negative rho (up, down): 8.709E+01 0.000E+00 total cpu time spent up to now is 4627.0 secs total energy = -20290.62261822 Ry Harris-Foulkes estimate = -54916.30207014 Ry estimated scf accuracy < 244220.42029422 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 13.6 negative rho (up, down): 1.648E+02 0.000E+00 total cpu time spent up to now is 4710.2 secs total energy = -18057.09416205 Ry Harris-Foulkes estimate = -34219.12159692 Ry estimated scf accuracy < 220241.05855816 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 14.6 negative rho (up, down): 6.090E+01 0.000E+00 total cpu time spent up to now is 4817.5 secs total energy = -9785.56938674 Ry Harris-Foulkes estimate = -62720.41477627 Ry estimated scf accuracy < 253105.75653249 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.5 negative rho (up, down): 1.083E+02 0.000E+00 total cpu time spent up to now is 4923.2 secs total energy = -22054.10390122 Ry Harris-Foulkes estimate = -25639.35165083 Ry estimated scf accuracy < 210585.46815525 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 12.9 negative rho (up, down): 3.313E+02 0.000E+00 total cpu time spent up to now is 5030.4 secs total energy = 40917.24118264 Ry Harris-Foulkes estimate = -43106.95593108 Ry estimated scf accuracy < 230283.93179953 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 19.9 negative rho (up, down): 1.040E+02 0.000E+00 total cpu time spent up to now is 5166.8 secs total energy = -34350.18163639 Ry Harris-Foulkes estimate = -132204.73820605 Ry estimated scf accuracy < 325572.47880017 Ry iteration # 90 ecut= 45.00 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 ethr = 1.01E-04, avg # of iterations = 16.7 negative rho (up, down): 1.331E+02 0.000E+00 total cpu time spent up to now is 5276.4 secs total energy = 10862.77143943 Ry Harris-Foulkes estimate = -40487.01463131 Ry estimated scf accuracy < 228252.11635045 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 17.6 negative rho (up, down): 7.664E+00 0.000E+00 total cpu time spent up to now is 5412.8 secs total energy = -2714.81608216 Ry Harris-Foulkes estimate = -49801.53435001 Ry estimated scf accuracy < 241152.13108857 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 14.9 negative rho (up, down): 1.012E+01 0.000E+00 total cpu time spent up to now is 5529.6 secs total energy = -2591.78987120 Ry Harris-Foulkes estimate = -5583.38918556 Ry estimated scf accuracy < 187681.21405192 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 10.7 negative rho (up, down): 1.098E+01 0.000E+00 total cpu time spent up to now is 5596.7 secs total energy = 1394.29014487 Ry Harris-Foulkes estimate = -6724.79026254 Ry estimated scf accuracy < 189393.67085609 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 11.7 negative rho (up, down): 7.077E+01 0.000E+00 total cpu time spent up to now is 5683.5 secs total energy = -195.38830037 Ry Harris-Foulkes estimate = -7205.63088172 Ry estimated scf accuracy < 189635.78652064 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 14.6 negative rho (up, down): 3.247E+01 0.000E+00 total cpu time spent up to now is 5780.3 secs total energy = -2821.73633244 Ry Harris-Foulkes estimate = -29103.28555106 Ry estimated scf accuracy < 216270.13363354 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 10.6 negative rho (up, down): 8.218E+01 0.000E+00 total cpu time spent up to now is 5866.3 secs total energy = 1341.63553921 Ry Harris-Foulkes estimate = -15110.15695817 Ry estimated scf accuracy < 200408.61965039 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.6 negative rho (up, down): 1.093E+02 0.000E+00 total cpu time spent up to now is 5965.4 secs total energy = 1128.46868795 Ry Harris-Foulkes estimate = -33448.01757246 Ry estimated scf accuracy < 221500.70134881 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.6 negative rho (up, down): 1.498E+01 0.000E+00 total cpu time spent up to now is 6068.5 secs total energy = -1536.53535896 Ry Harris-Foulkes estimate = -42106.54229196 Ry estimated scf accuracy < 231949.65808299 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.4 negative rho (up, down): 8.421E+01 0.000E+00 total cpu time spent up to now is 6168.1 secs total energy = 1211.72498472 Ry Harris-Foulkes estimate = -8948.96900150 Ry estimated scf accuracy < 191752.58939911 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 15.0 negative rho (up, down): 5.800E+00 0.000E+00 total cpu time spent up to now is 6272.5 secs total energy = -1553.68048564 Ry Harris-Foulkes estimate = -33712.73262142 Ry estimated scf accuracy < 221824.84698280 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TlBS2.save init_run : 15.59s CPU 10.80s WALL ( 1 calls) electrons : 7511.57s CPU 6259.59s WALL ( 1 calls) Called by init_run: wfcinit : 12.19s CPU 8.50s WALL ( 1 calls) potinit : 0.43s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 6635.41s CPU 5784.55s WALL ( 101 calls) sum_band : 749.34s CPU 396.79s WALL ( 101 calls) v_of_rho : 3.77s CPU 2.00s WALL ( 101 calls) v_h : 0.24s CPU 0.15s WALL ( 101 calls) v_xc : 3.52s CPU 1.85s WALL ( 101 calls) newd : 114.62s CPU 69.83s WALL ( 101 calls) mix_rho : 3.68s CPU 1.94s WALL ( 101 calls) Called by c_bands: init_us_2 : 18.25s CPU 9.50s WALL ( 2842 calls) cegterg : 6381.14s CPU 5653.19s WALL ( 1420 calls) Called by sum_band: sum_band:bec : 111.84s CPU 56.73s WALL ( 1414 calls) addusdens : 69.16s CPU 46.12s WALL ( 101 calls) Called by *egterg: h_psi : 2993.68s CPU 2259.67s WALL ( 13688 calls) s_psi : 510.46s CPU 510.77s WALL ( 13688 calls) g_psi : 8.30s CPU 8.92s WALL ( 12254 calls) cdiaghg : 1763.11s CPU 1786.14s WALL ( 13660 calls) cegterg:over : 429.56s CPU 429.10s WALL ( 12254 calls) cegterg:upda : 333.73s CPU 335.18s WALL ( 12254 calls) cegterg:last : 220.90s CPU 221.00s WALL ( 2730 calls) cdiaghg:chol : 119.74s CPU 122.31s WALL ( 13660 calls) cdiaghg:inve : 92.67s CPU 94.68s WALL ( 13660 calls) cdiaghg:para : 180.05s CPU 180.54s WALL ( 27320 calls) Called by h_psi: h_psi:vloc : 2083.43s CPU 1369.01s WALL ( 13688 calls) h_psi:vnl : 888.69s CPU 871.52s WALL ( 13688 calls) add_vuspsi : 444.82s CPU 448.71s WALL ( 13688 calls) General routines calbec : 651.90s CPU 528.75s WALL ( 15102 calls) fft : 15.13s CPU 7.99s WALL ( 3133 calls) ffts : 1.24s CPU 0.60s WALL ( 808 calls) fftw : 2205.79s CPU 1377.83s WALL ( 6727024 calls) interpolate : 3.08s CPU 1.65s WALL ( 808 calls) davcio : 0.03s CPU 1.72s WALL ( 32 calls) Parallel routines fft_scatter : 731.70s CPU 577.91s WALL ( 6730965 calls) PWSCF : 2h 5m CPU 1h44m WALL This run was terminated on: 2:10:21 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=