Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:28:25 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 65 56 15 2425 1902 271 Max 66 57 16 2431 1934 275 Sum 4745 4049 1101 174879 137815 19595 bravais-lattice index = 14 lattice parameter (alat) = 16.8410 a.u. unit-cell volume = 3383.3827 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.840991 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.498233 celldm(5)= -0.498233 celldm(6)= -0.003533 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003533 0.999994 0.000000 ) a(3) = ( -0.498233 -0.499997 0.708355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003533 0.705861 ) b(2) = ( 0.000000 1.000006 0.705861 ) b(3) = ( 0.000000 0.000000 1.411722 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Te 6.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4705739), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333354 0.2352869), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333354 0.7058608), wk = 0.0740741 k( 5) = ( 0.3333333 0.0011778 0.2352869), wk = 0.0740741 k( 6) = ( 0.3333333 0.0011778 0.7058608), wk = 0.0740741 k( 7) = ( 0.3333333 0.3345132 0.4705739), wk = 0.0740741 k( 8) = ( 0.3333333 0.3345132 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3321576 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3321576 0.4705739), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3333354 0.2352869), wk = 0.0740741 k( 12) = ( -0.3333333 -0.0011778 0.2352869), wk = 0.0740741 k( 13) = ( -0.3333333 -0.3345132 0.4705739), wk = 0.0740741 k( 14) = ( -0.3333333 0.3321576 0.4705739), 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) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 -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) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0740741 k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 174879 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 137815 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 488, 200) NL pseudopotentials 2.03 Mb ( 244, 544) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2430) G-vector shells 0.01 Mb ( 1178) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.96 Mb ( 488, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 3.32 Mb ( 544, 2, 200) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 165.97886, renormalised to 166.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 11.1 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 = 2.02E-04, avg # of iterations = 4.9 total cpu time spent up to now is 49.2 secs total energy = -1335.91481365 Ry Harris-Foulkes estimate = -1336.17315404 Ry estimated scf accuracy < 0.33149299 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 4.9 total cpu time spent up to now is 77.1 secs total energy = -1335.78323646 Ry Harris-Foulkes estimate = -1336.41267772 Ry estimated scf accuracy < 2.29738821 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 107.4 secs total energy = -1333.94420293 Ry Harris-Foulkes estimate = -1337.08998924 Ry estimated scf accuracy < 366.83747317 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 4.0 total cpu time spent up to now is 132.1 secs total energy = -1336.00499075 Ry Harris-Foulkes estimate = -1336.16317669 Ry estimated scf accuracy < 6.03163546 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 149.7 secs total energy = -1336.08224557 Ry Harris-Foulkes estimate = -1336.11912252 Ry estimated scf accuracy < 0.86485074 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 166.3 secs total energy = -1336.09538034 Ry Harris-Foulkes estimate = -1336.10958159 Ry estimated scf accuracy < 0.10104881 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 3.0 total cpu time spent up to now is 184.9 secs total energy = -1336.06534036 Ry Harris-Foulkes estimate = -1336.13884038 Ry estimated scf accuracy < 3.52563395 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 202.3 secs total energy = -1336.10250722 Ry Harris-Foulkes estimate = -1336.10443985 Ry estimated scf accuracy < 0.02794314 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 220.1 secs total energy = -1336.09381644 Ry Harris-Foulkes estimate = -1336.11354724 Ry estimated scf accuracy < 0.91991178 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 2.0 total cpu time spent up to now is 237.8 secs total energy = -1336.10356837 Ry Harris-Foulkes estimate = -1336.10408427 Ry estimated scf accuracy < 0.01180741 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 254.5 secs total energy = -1336.10307341 Ry Harris-Foulkes estimate = -1336.10450406 Ry estimated scf accuracy < 0.06687145 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 270.9 secs total energy = -1336.10338608 Ry Harris-Foulkes estimate = -1336.10386103 Ry estimated scf accuracy < 0.00606921 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.4 total cpu time spent up to now is 290.0 secs total energy = -1336.10156629 Ry Harris-Foulkes estimate = -1336.10554024 Ry estimated scf accuracy < 0.14484507 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 3.0 total cpu time spent up to now is 309.7 secs total energy = -1336.10158854 Ry Harris-Foulkes estimate = -1336.10601793 Ry estimated scf accuracy < 0.20038159 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 327.4 secs total energy = -1336.10375617 Ry Harris-Foulkes estimate = -1336.10381213 Ry estimated scf accuracy < 0.00237875 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 343.7 secs total energy = -1336.10378054 Ry Harris-Foulkes estimate = -1336.10379588 Ry estimated scf accuracy < 0.00024277 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 360.7 secs total energy = -1336.10377712 Ry Harris-Foulkes estimate = -1336.10380374 Ry estimated scf accuracy < 0.00101041 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.0 total cpu time spent up to now is 377.5 secs total energy = -1336.10378764 Ry Harris-Foulkes estimate = -1336.10379187 Ry estimated scf accuracy < 0.00003342 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 397.2 secs total energy = -1336.10374572 Ry Harris-Foulkes estimate = -1336.10383557 Ry estimated scf accuracy < 0.00397941 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 416.8 secs total energy = -1336.10377496 Ry Harris-Foulkes estimate = -1336.10380713 Ry estimated scf accuracy < 0.00135922 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 434.0 secs total energy = -1336.10379009 Ry Harris-Foulkes estimate = -1336.10379212 Ry estimated scf accuracy < 0.00002533 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 450.8 secs total energy = -1336.10378840 Ry Harris-Foulkes estimate = -1336.10379369 Ry estimated scf accuracy < 0.00022046 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 468.2 secs total energy = -1336.10378820 Ry Harris-Foulkes estimate = -1336.10379389 Ry estimated scf accuracy < 0.00023137 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 485.6 secs total energy = -1336.10378452 Ry Harris-Foulkes estimate = -1336.10379774 Ry estimated scf accuracy < 0.00059264 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 502.9 secs total energy = -1336.10378805 Ry Harris-Foulkes estimate = -1336.10379412 Ry estimated scf accuracy < 0.00023040 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 519.9 secs total energy = -1336.10379019 Ry Harris-Foulkes estimate = -1336.10379190 Ry estimated scf accuracy < 0.00002565 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 537.2 secs total energy = -1336.10378475 Ry Harris-Foulkes estimate = -1336.10379774 Ry estimated scf accuracy < 0.00057179 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 554.7 secs total energy = -1336.10379021 Ry Harris-Foulkes estimate = -1336.10379226 Ry estimated scf accuracy < 0.00003454 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 571.8 secs total energy = -1336.10378961 Ry Harris-Foulkes estimate = -1336.10379281 Ry estimated scf accuracy < 0.00012908 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 589.5 secs total energy = -1336.10378959 Ry Harris-Foulkes estimate = -1336.10379259 Ry estimated scf accuracy < 0.00011396 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 607.0 secs total energy = -1336.10378937 Ry Harris-Foulkes estimate = -1336.10379250 Ry estimated scf accuracy < 0.00003933 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 626.1 secs total energy = -1336.10376848 Ry Harris-Foulkes estimate = -1336.10381369 Ry estimated scf accuracy < 0.00202409 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 645.7 secs total energy = -1336.10377199 Ry Harris-Foulkes estimate = -1336.10381050 Ry estimated scf accuracy < 0.00175676 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 664.7 secs total energy = -1336.10378011 Ry Harris-Foulkes estimate = -1336.10380221 Ry estimated scf accuracy < 0.00101612 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 683.1 secs total energy = -1336.10378388 Ry Harris-Foulkes estimate = -1336.10379829 Ry estimated scf accuracy < 0.00062158 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.4 total cpu time spent up to now is 701.1 secs total energy = -1336.10378682 Ry Harris-Foulkes estimate = -1336.10379540 Ry estimated scf accuracy < 0.00034284 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 718.5 secs total energy = -1336.10378803 Ry Harris-Foulkes estimate = -1336.10379302 Ry estimated scf accuracy < 0.00012760 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 737.3 secs total energy = -1336.10376793 Ry Harris-Foulkes estimate = -1336.10381297 Ry estimated scf accuracy < 0.00179744 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 757.3 secs total energy = -1336.10373819 Ry Harris-Foulkes estimate = -1336.10383989 Ry estimated scf accuracy < 0.00430378 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 780.0 secs total energy = -1336.10361574 Ry Harris-Foulkes estimate = -1336.10396358 Ry estimated scf accuracy < 0.01578923 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 803.7 secs total energy = -1336.10364320 Ry Harris-Foulkes estimate = -1336.10393974 Ry estimated scf accuracy < 0.01348089 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 825.9 secs total energy = -1336.10377469 Ry Harris-Foulkes estimate = -1336.10380639 Ry estimated scf accuracy < 0.00124737 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 845.3 secs total energy = -1336.10377624 Ry Harris-Foulkes estimate = -1336.10380377 Ry estimated scf accuracy < 0.00101637 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 865.7 secs total energy = -1336.10372486 Ry Harris-Foulkes estimate = -1336.10385227 Ry estimated scf accuracy < 0.00554743 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 889.0 secs total energy = -1336.10358925 Ry Harris-Foulkes estimate = -1336.10398172 Ry estimated scf accuracy < 0.01756614 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.6 total cpu time spent up to now is 914.4 secs total energy = -1336.10322502 Ry Harris-Foulkes estimate = -1336.10425754 Ry estimated scf accuracy < 0.04317684 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 944.3 secs total energy = -1336.10038118 Ry Harris-Foulkes estimate = -1336.10720999 Ry estimated scf accuracy < 0.31778505 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 973.7 secs total energy = -1336.10312189 Ry Harris-Foulkes estimate = -1336.10444812 Ry estimated scf accuracy < 0.06056468 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1000.0 secs total energy = -1336.10344313 Ry Harris-Foulkes estimate = -1336.10413489 Ry estimated scf accuracy < 0.03120231 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.1 total cpu time spent up to now is 1024.3 secs total energy = -1336.10362685 Ry Harris-Foulkes estimate = -1336.10394380 Ry estimated scf accuracy < 0.01336063 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1048.4 secs total energy = -1336.10330653 Ry Harris-Foulkes estimate = -1336.10413582 Ry estimated scf accuracy < 0.03115102 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1080.7 secs total energy = -1336.09836561 Ry Harris-Foulkes estimate = -1336.10848292 Ry estimated scf accuracy < 0.43778097 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1112.8 secs total energy = -1336.07668626 Ry Harris-Foulkes estimate = -1336.12936994 Ry estimated scf accuracy < 2.51204779 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1145.7 secs total energy = -1336.07428339 Ry Harris-Foulkes estimate = -1336.13168534 Ry estimated scf accuracy < 2.78374834 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1177.7 secs total energy = -1336.08220047 Ry Harris-Foulkes estimate = -1336.12424924 Ry estimated scf accuracy < 2.01921244 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1210.9 secs total energy = -1336.09124303 Ry Harris-Foulkes estimate = -1336.11613478 Ry estimated scf accuracy < 1.17796287 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1242.8 secs total energy = -1336.10108518 Ry Harris-Foulkes estimate = -1336.10610955 Ry estimated scf accuracy < 0.21343682 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1274.7 secs total energy = -1336.09028741 Ry Harris-Foulkes estimate = -1336.11634025 Ry estimated scf accuracy < 1.18837006 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 5.0 total cpu time spent up to now is 1307.3 secs total energy = -1336.06587209 Ry Harris-Foulkes estimate = -1336.13350633 Ry estimated scf accuracy < 2.94153212 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 6.9 total cpu time spent up to now is 1348.6 secs total energy = -1335.55537322 Ry Harris-Foulkes estimate = -1336.40580597 Ry estimated scf accuracy < 71.88870734 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 12.6 negative rho (up, down): 1.125E-05 0.000E+00 total cpu time spent up to now is 1406.7 secs total energy = -1302.59828606 Ry Harris-Foulkes estimate = -1345.53407144 Ry estimated scf accuracy < 44931.31487415 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 18.1 total cpu time spent up to now is 1478.7 secs total energy = -1330.63435151 Ry Harris-Foulkes estimate = -1337.20481540 Ry estimated scf accuracy < 2470.82442179 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 16.1 total cpu time spent up to now is 1542.6 secs total energy = -1332.97411976 Ry Harris-Foulkes estimate = -1336.79858691 Ry estimated scf accuracy < 1409.36261753 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 11.9 total cpu time spent up to now is 1604.6 secs total energy = -1335.59059532 Ry Harris-Foulkes estimate = -1336.35527899 Ry estimated scf accuracy < 71.38606349 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 7.5 total cpu time spent up to now is 1648.6 secs total energy = -1335.91965861 Ry Harris-Foulkes estimate = -1336.22451257 Ry estimated scf accuracy < 17.29584139 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 13.7 total cpu time spent up to now is 1708.6 secs total energy = -1309.68585943 Ry Harris-Foulkes estimate = -1342.02113636 Ry estimated scf accuracy < 33239.28570432 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 10.1 negative rho (up, down): 1.178E-01 0.000E+00 total cpu time spent up to now is 1767.7 secs total energy = -1181.07151875 Ry Harris-Foulkes estimate = -1480.64494626 Ry estimated scf accuracy < 248020.23624334 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 17.4 negative rho (up, down): 8.882E-01 0.000E+00 total cpu time spent up to now is 1833.7 secs total energy = -1170.48263868 Ry Harris-Foulkes estimate = -1655.22707452 Ry estimated scf accuracy < 220391.48849514 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 15.4 negative rho (up, down): 2.029E-01 0.000E+00 total cpu time spent up to now is 1899.9 secs total energy = -1132.37037728 Ry Harris-Foulkes estimate = -2366.67952194 Ry estimated scf accuracy < 294304.90009106 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 18.4 negative rho (up, down): 7.993E-02 0.000E+00 total cpu time spent up to now is 1966.0 secs total energy = -1159.88962267 Ry Harris-Foulkes estimate = -1840.82387567 Ry estimated scf accuracy < 273001.55182959 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 18.2 negative rho (up, down): 3.843E-02 0.000E+00 total cpu time spent up to now is 2034.6 secs total energy = -1199.52543014 Ry Harris-Foulkes estimate = -1582.97732829 Ry estimated scf accuracy < 215081.83744914 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 18.3 negative rho (up, down): 6.080E-02 0.000E+00 total cpu time spent up to now is 2107.9 secs total energy = -1245.53013326 Ry Harris-Foulkes estimate = -1456.52480084 Ry estimated scf accuracy < 140602.51446314 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 17.8 negative rho (up, down): 3.261E-01 0.000E+00 total cpu time spent up to now is 2179.4 secs total energy = -1263.47894297 Ry Harris-Foulkes estimate = -1466.29189838 Ry estimated scf accuracy < 105072.00522110 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 13.6 negative rho (up, down): 2.290E+02 0.000E+00 total cpu time spent up to now is 2244.0 secs total energy = 11587.93704565 Ry Harris-Foulkes estimate = -1790.17472125 Ry estimated scf accuracy < 196145.57499197 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 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 c_bands: 4 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 81.7 negative rho (up, down): 1.116E+02 0.000E+00 total cpu time spent up to now is 2633.3 secs total energy = -8618.54679865 Ry Harris-Foulkes estimate = -88017.59175605 Ry estimated scf accuracy < 404481.00721786 Ry iteration # 76 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 88.1 negative rho (up, down): 8.989E+01 0.000E+00 total cpu time spent up to now is 3029.3 secs total energy = -1838.05187298 Ry Harris-Foulkes estimate = -46128.03925219 Ry estimated scf accuracy < 356280.26713904 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 36.9 negative rho (up, down): 3.529E+01 0.000E+00 total cpu time spent up to now is 3189.7 secs total energy = -5483.36424842 Ry Harris-Foulkes estimate = -37622.85323895 Ry estimated scf accuracy < 347353.12718890 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 41.8 negative rho (up, down): 1.117E+02 0.000E+00 total cpu time spent up to now is 3402.6 secs total energy = -5565.62492052 Ry Harris-Foulkes estimate = -16851.22770731 Ry estimated scf accuracy < 322020.51508017 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 54.6 negative rho (up, down): 6.476E+01 0.000E+00 total cpu time spent up to now is 3608.9 secs total energy = -7147.65763260 Ry Harris-Foulkes estimate = -45471.93755791 Ry estimated scf accuracy < 357833.03784641 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 34.1 negative rho (up, down): 1.030E+02 0.000E+00 total cpu time spent up to now is 3771.5 secs total energy = -3646.98419197 Ry Harris-Foulkes estimate = -28563.73330219 Ry estimated scf accuracy < 337543.10561178 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 71.9 negative rho (up, down): 1.232E+02 0.000E+00 total cpu time spent up to now is 4101.6 secs total energy = -1231.29708189 Ry Harris-Foulkes estimate = -42475.88968169 Ry estimated scf accuracy < 354434.31112781 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 58.3 negative rho (up, down): 1.891E+02 0.000E+00 total cpu time spent up to now is 4341.3 secs total energy = 5212.03397666 Ry Harris-Foulkes estimate = -49764.64570505 Ry estimated scf accuracy < 362228.17811432 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 32.3 negative rho (up, down): 3.173E+02 0.000E+00 total cpu time spent up to now is 4519.3 secs total energy = 21928.41642451 Ry Harris-Foulkes estimate = -74409.56101165 Ry estimated scf accuracy < 388874.92273600 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 90.0 negative rho (up, down): 9.293E+01 0.000E+00 total cpu time spent up to now is 4863.0 secs total energy = -7110.54929144 Ry Harris-Foulkes estimate = -123710.95189113 Ry estimated scf accuracy < 441624.49958527 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 63.1 negative rho (up, down): 1.204E+02 0.000E+00 total cpu time spent up to now is 5190.9 secs total energy = -5525.28159164 Ry Harris-Foulkes estimate = -40091.93816843 Ry estimated scf accuracy < 349574.42280150 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 60.9 negative rho (up, down): 1.013E+02 0.000E+00 total cpu time spent up to now is 5510.8 secs total energy = -2371.41110892 Ry Harris-Foulkes estimate = -50049.19158118 Ry estimated scf accuracy < 361912.67732902 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 66.9 negative rho (up, down): 8.806E+01 0.000E+00 total cpu time spent up to now is 5833.4 secs total energy = 607.93916452 Ry Harris-Foulkes estimate = -42779.63271813 Ry estimated scf accuracy < 353610.92400526 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 43.0 negative rho (up, down): 2.450E+01 0.000E+00 total cpu time spent up to now is 6033.6 secs total energy = 188.24229171 Ry Harris-Foulkes estimate = -38422.35797571 Ry estimated scf accuracy < 348420.79365118 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 35.2 negative rho (up, down): 1.646E+02 0.000E+00 total cpu time spent up to now is 6196.6 secs total energy = 2872.89455236 Ry Harris-Foulkes estimate = -14140.48608801 Ry estimated scf accuracy < 318930.57760049 Ry iteration # 90 ecut= 45.00 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 ethr = 1.53E-08, avg # of iterations = 80.9 negative rho (up, down): 1.491E+02 0.000E+00 total cpu time spent up to now is 6580.6 secs total energy = 7255.97918754 Ry Harris-Foulkes estimate = -66169.00793196 Ry estimated scf accuracy < 380706.05045690 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 8 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 92.9 negative rho (up, down): 1.917E+02 0.000E+00 total cpu time spent up to now is 7027.9 secs total energy = 11135.66268008 Ry Harris-Foulkes estimate = -60976.45817235 Ry estimated scf accuracy < 374525.15877129 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 82.6 negative rho (up, down): 1.109E+02 0.000E+00 total cpu time spent up to now is 7420.0 secs total energy = 1672.80230612 Ry Harris-Foulkes estimate = -75855.73515188 Ry estimated scf accuracy < 391595.23688754 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 32.9 negative rho (up, down): 3.262E+01 0.000E+00 total cpu time spent up to now is 7600.9 secs total energy = -639.03032743 Ry Harris-Foulkes estimate = -45953.87764643 Ry estimated scf accuracy < 357381.87793208 Ry iteration # 94 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 40.0 negative rho (up, down): 3.152E+01 0.000E+00 total cpu time spent up to now is 7786.5 secs total energy = -2894.21241449 Ry Harris-Foulkes estimate = -17353.16378572 Ry estimated scf accuracy < 323177.59517106 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 39.9 negative rho (up, down): 1.014E+02 0.000E+00 total cpu time spent up to now is 7962.6 secs total energy = 962.83032068 Ry Harris-Foulkes estimate = -16952.59618201 Ry estimated scf accuracy < 322938.33027863 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 58.7 negative rho (up, down): 1.675E+02 0.000E+00 total cpu time spent up to now is 8269.3 secs total energy = 4356.07263482 Ry Harris-Foulkes estimate = -42157.03911009 Ry estimated scf accuracy < 353908.16822092 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 80.0 negative rho (up, down): 1.677E+02 0.000E+00 total cpu time spent up to now is 8657.0 secs total energy = 1878.60548784 Ry Harris-Foulkes estimate = -65733.33997960 Ry estimated scf accuracy < 381111.49010471 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 59.8 negative rho (up, down): 1.465E+02 0.000E+00 total cpu time spent up to now is 8943.5 secs total energy = 4437.20120251 Ry Harris-Foulkes estimate = -66495.91608499 Ry estimated scf accuracy < 381464.45988088 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 55.7 negative rho (up, down): 9.777E+01 0.000E+00 total cpu time spent up to now is 9196.8 secs total energy = 3976.32496773 Ry Harris-Foulkes estimate = -59834.28350732 Ry estimated scf accuracy < 373283.50144214 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.53E-08, avg # of iterations = 40.6 negative rho (up, down): 1.277E+02 0.000E+00 total cpu time spent up to now is 9407.9 secs total energy = 5697.31113845 Ry Harris-Foulkes estimate = -42178.81642218 Ry estimated scf accuracy < 352711.51817464 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl5Te3.save init_run : 11.79s CPU 7.52s WALL ( 1 calls) electrons : 10456.77s CPU 9397.39s WALL ( 1 calls) Called by init_run: wfcinit : 10.13s CPU 6.57s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 9820.41s CPU 9058.60s WALL ( 101 calls) sum_band : 550.90s CPU 291.61s WALL ( 101 calls) v_of_rho : 3.99s CPU 2.03s WALL ( 101 calls) v_h : 0.29s CPU 0.14s WALL ( 101 calls) v_xc : 3.70s CPU 1.89s WALL ( 101 calls) newd : 73.14s CPU 39.66s WALL ( 101 calls) mix_rho : 4.53s CPU 2.38s WALL ( 101 calls) Called by c_bands: init_us_2 : 6.92s CPU 3.73s WALL ( 2842 calls) cegterg : 9706.43s CPU 8999.51s WALL ( 2230 calls) Called by sum_band: sum_band:bec : 96.38s CPU 48.94s WALL ( 1414 calls) addusdens : 14.42s CPU 9.26s WALL ( 101 calls) Called by *egterg: h_psi : 4944.51s CPU 4232.57s WALL ( 29120 calls) s_psi : 731.35s CPU 725.73s WALL ( 29120 calls) g_psi : 8.79s CPU 9.02s WALL ( 26876 calls) cdiaghg : 2512.47s CPU 2526.92s WALL ( 29092 calls) cegterg:over : 615.54s CPU 614.41s WALL ( 26876 calls) cegterg:upda : 413.68s CPU 416.92s WALL ( 26876 calls) cegterg:last : 319.64s CPU 321.68s WALL ( 6152 calls) cdiaghg:chol : 135.57s CPU 137.26s WALL ( 29092 calls) cdiaghg:inve : 108.43s CPU 110.66s WALL ( 29092 calls) cdiaghg:para : 234.99s CPU 240.74s WALL ( 58184 calls) Called by h_psi: h_psi:vloc : 3819.41s CPU 3152.44s WALL ( 29120 calls) h_psi:vnl : 1109.82s CPU 1065.24s WALL ( 29120 calls) add_vuspsi : 564.08s CPU 548.21s WALL ( 29120 calls) General routines calbec : 658.53s CPU 574.52s WALL ( 30534 calls) fft : 11.33s CPU 6.01s WALL ( 3133 calls) ffts : 1.58s CPU 0.81s WALL ( 808 calls) fftw : 3950.14s CPU 3154.80s WALL (13774344 calls) interpolate : 3.30s CPU 1.71s WALL ( 808 calls) davcio : 0.13s CPU 0.26s WALL ( 32 calls) Parallel routines fft_scatter : 2248.32s CPU 2122.68s WALL (13778285 calls) PWSCF : 2h54m CPU 2h36m WALL This run was terminated on: 10: 5:15 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=