Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:45 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 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 158 130 34 13356 10032 1380 Max 159 131 35 13359 10063 1387 Sum 5695 4707 1253 480877 361773 49783 bravais-lattice index = 14 lattice parameter (alat) = 15.6127 a.u. unit-cell volume = 4881.8742 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 248.00 number of Kohn-Sham states= 298 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 15.612651 celldm(2)= 1.000000 celldm(3)= 1.415262 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.422422 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.422422 0.906399 0.000000 ) a(3) = ( 0.000000 0.000000 1.415262 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.466043 -0.000000 ) b(2) = ( 0.000000 1.103266 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706583 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( -0.7076312 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 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 0.2355276), wk = 0.0740741 k( 3) = ( 0.0000000 0.3677554 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3677554 0.2355276), wk = 0.1481481 k( 5) = ( 0.3333333 0.1553478 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.1553478 0.2355276), wk = 0.1481481 k( 7) = ( 0.3333333 0.5231033 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.5231033 0.2355276), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2124076 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2124076 0.2355276), 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: 480877 G-vectors FFT dimensions: ( 90, 90, 128) Smooth grid: 361773 G-vectors FFT dimensions: ( 81, 81, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.46 Mb ( 2520, 298) NL pseudopotentials 9.54 Mb ( 1260, 496) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.10 Mb ( 13358) G-vector shells 0.05 Mb ( 6594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.83 Mb ( 2520, 1192) Each subspace H/S matrix 1.36 Mb ( 298, 298) Each matrix 4.51 Mb ( 496, 2, 298) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 247.88347, renormalised to 248.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 17.5 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.39E-05, avg # of iterations = 8.2 total cpu time spent up to now is 149.9 secs total energy = -2489.21932496 Ry Harris-Foulkes estimate = -2489.32425753 Ry estimated scf accuracy < 0.21330028 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 3.4 total cpu time spent up to now is 208.1 secs total energy = -2489.09075482 Ry Harris-Foulkes estimate = -2489.30453674 Ry estimated scf accuracy < 1.27933875 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 5.0 total cpu time spent up to now is 279.1 secs total energy = -2486.95318766 Ry Harris-Foulkes estimate = -2490.21988971 Ry estimated scf accuracy < 363.56971060 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 4.0 total cpu time spent up to now is 341.7 secs total energy = -2488.93160256 Ry Harris-Foulkes estimate = -2489.50261952 Ry estimated scf accuracy < 31.84972361 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 3.0 total cpu time spent up to now is 393.7 secs total energy = -2489.25858904 Ry Harris-Foulkes estimate = -2489.27987701 Ry estimated scf accuracy < 0.32072976 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 437.7 secs total energy = -2489.25742632 Ry Harris-Foulkes estimate = -2489.27734374 Ry estimated scf accuracy < 0.83704882 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 480.7 secs total energy = -2489.26762477 Ry Harris-Foulkes estimate = -2489.26931937 Ry estimated scf accuracy < 0.11485460 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 1.1 total cpu time spent up to now is 521.3 secs total energy = -2489.26765270 Ry Harris-Foulkes estimate = -2489.26846043 Ry estimated scf accuracy < 0.05195784 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 564.6 secs total energy = -2489.26763304 Ry Harris-Foulkes estimate = -2489.26859650 Ry estimated scf accuracy < 0.06183928 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 607.1 secs total energy = -2489.26790741 Ry Harris-Foulkes estimate = -2489.26806313 Ry estimated scf accuracy < 0.02081874 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 650.1 secs total energy = -2489.26751787 Ry Harris-Foulkes estimate = -2489.26837762 Ry estimated scf accuracy < 0.04788836 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 693.0 secs total energy = -2489.26763159 Ry Harris-Foulkes estimate = -2489.26794627 Ry estimated scf accuracy < 0.01094675 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 2.0 total cpu time spent up to now is 736.0 secs total energy = -2489.26759053 Ry Harris-Foulkes estimate = -2489.26789377 Ry estimated scf accuracy < 0.00650079 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 779.5 secs total energy = -2489.26711497 Ry Harris-Foulkes estimate = -2489.26847472 Ry estimated scf accuracy < 0.05190350 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 822.8 secs total energy = -2489.26773640 Ry Harris-Foulkes estimate = -2489.26789772 Ry estimated scf accuracy < 0.00578818 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.0 total cpu time spent up to now is 866.6 secs total energy = -2489.26779031 Ry Harris-Foulkes estimate = -2489.26783617 Ry estimated scf accuracy < 0.00111176 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 909.8 secs total energy = -2489.26775115 Ry Harris-Foulkes estimate = -2489.26787813 Ry estimated scf accuracy < 0.00512651 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 952.8 secs total energy = -2489.26780292 Ry Harris-Foulkes estimate = -2489.26782534 Ry estimated scf accuracy < 0.00056927 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 996.6 secs total energy = -2489.26773801 Ry Harris-Foulkes estimate = -2489.26789515 Ry estimated scf accuracy < 0.00669961 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1040.1 secs total energy = -2489.26781581 Ry Harris-Foulkes estimate = -2489.26781668 Ry estimated scf accuracy < 0.00001077 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1084.0 secs total energy = -2489.26781321 Ry Harris-Foulkes estimate = -2489.26781739 Ry estimated scf accuracy < 0.00009465 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1133.5 secs total energy = -2489.26779660 Ry Harris-Foulkes estimate = -2489.26783345 Ry estimated scf accuracy < 0.00139151 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1187.1 secs total energy = -2489.26776470 Ry Harris-Foulkes estimate = -2489.26786864 Ry estimated scf accuracy < 0.00443955 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1238.0 secs total energy = -2489.26781532 Ry Harris-Foulkes estimate = -2489.26781690 Ry estimated scf accuracy < 0.00004096 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1281.9 secs total energy = -2489.26781484 Ry Harris-Foulkes estimate = -2489.26781749 Ry estimated scf accuracy < 0.00009736 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1329.2 secs total energy = -2489.26781120 Ry Harris-Foulkes estimate = -2489.26782140 Ry estimated scf accuracy < 0.00043393 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1376.8 secs total energy = -2489.26781351 Ry Harris-Foulkes estimate = -2489.26781845 Ry estimated scf accuracy < 0.00018309 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1425.8 secs total energy = -2489.26779879 Ry Harris-Foulkes estimate = -2489.26783363 Ry estimated scf accuracy < 0.00147419 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1476.3 secs total energy = -2489.26780862 Ry Harris-Foulkes estimate = -2489.26782410 Ry estimated scf accuracy < 0.00066473 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1523.8 secs total energy = -2489.26781519 Ry Harris-Foulkes estimate = -2489.26781658 Ry estimated scf accuracy < 0.00000693 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1575.6 secs total energy = -2489.26779913 Ry Harris-Foulkes estimate = -2489.26783356 Ry estimated scf accuracy < 0.00142657 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1625.6 secs total energy = -2489.26781451 Ry Harris-Foulkes estimate = -2489.26781800 Ry estimated scf accuracy < 0.00013798 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1672.3 secs total energy = -2489.26781510 Ry Harris-Foulkes estimate = -2489.26781692 Ry estimated scf accuracy < 0.00005189 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1719.8 secs total energy = -2489.26781286 Ry Harris-Foulkes estimate = -2489.26781878 Ry estimated scf accuracy < 0.00017611 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1770.0 secs total energy = -2489.26780490 Ry Harris-Foulkes estimate = -2489.26782731 Ry estimated scf accuracy < 0.00090256 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1820.0 secs total energy = -2489.26780597 Ry Harris-Foulkes estimate = -2489.26782575 Ry estimated scf accuracy < 0.00079459 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1872.8 secs total energy = -2489.26778647 Ry Harris-Foulkes estimate = -2489.26784644 Ry estimated scf accuracy < 0.00257793 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1924.0 secs total energy = -2489.26781269 Ry Harris-Foulkes estimate = -2489.26781973 Ry estimated scf accuracy < 0.00029410 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1972.3 secs total energy = -2489.26781034 Ry Harris-Foulkes estimate = -2489.26782146 Ry estimated scf accuracy < 0.00044353 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2022.8 secs total energy = -2489.26780002 Ry Harris-Foulkes estimate = -2489.26783168 Ry estimated scf accuracy < 0.00127065 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2075.3 secs total energy = -2489.26779357 Ry Harris-Foulkes estimate = -2489.26783573 Ry estimated scf accuracy < 0.00162919 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2130.3 secs total energy = -2489.26770119 Ry Harris-Foulkes estimate = -2489.26791288 Ry estimated scf accuracy < 0.00822791 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2192.4 secs total energy = -2489.26721049 Ry Harris-Foulkes estimate = -2489.26841358 Ry estimated scf accuracy < 0.05108972 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2256.5 secs total energy = -2489.26727713 Ry Harris-Foulkes estimate = -2489.26835884 Ry estimated scf accuracy < 0.04642403 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2319.4 secs total energy = -2489.26765545 Ry Harris-Foulkes estimate = -2489.26797176 Ry estimated scf accuracy < 0.01330198 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2380.8 secs total energy = -2489.26759380 Ry Harris-Foulkes estimate = -2489.26803941 Ry estimated scf accuracy < 0.01903408 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2440.5 secs total energy = -2489.26767458 Ry Harris-Foulkes estimate = -2489.26791026 Ry estimated scf accuracy < 0.00803988 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2505.5 secs total energy = -2489.26623494 Ry Harris-Foulkes estimate = -2489.26928645 Ry estimated scf accuracy < 0.12588079 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2582.2 secs total energy = -2489.26364654 Ry Harris-Foulkes estimate = -2489.27182714 Ry estimated scf accuracy < 0.34577333 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2663.8 secs total energy = -2489.26124842 Ry Harris-Foulkes estimate = -2489.27375825 Ry estimated scf accuracy < 0.51384732 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2755.6 secs total energy = -2489.24632802 Ry Harris-Foulkes estimate = -2489.28835709 Ry estimated scf accuracy < 1.85954961 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2850.2 secs total energy = -2489.25311067 Ry Harris-Foulkes estimate = -2489.28223942 Ry estimated scf accuracy < 1.28505828 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2940.3 secs total energy = -2489.26452226 Ry Harris-Foulkes estimate = -2489.27101499 Ry estimated scf accuracy < 0.27619436 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 3018.5 secs total energy = -2489.26355190 Ry Harris-Foulkes estimate = -2489.27147772 Ry estimated scf accuracy < 0.31549077 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 5.0 total cpu time spent up to now is 3109.8 secs total energy = -2489.24749676 Ry Harris-Foulkes estimate = -2489.28716650 Ry estimated scf accuracy < 1.71603892 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 5.0 total cpu time spent up to now is 3204.5 secs total energy = -2489.22502981 Ry Harris-Foulkes estimate = -2489.29192953 Ry estimated scf accuracy < 2.19555743 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 9.0 total cpu time spent up to now is 3327.0 secs total energy = -2487.03665703 Ry Harris-Foulkes estimate = -2490.17716604 Ry estimated scf accuracy < 401.40860819 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 8.6 total cpu time spent up to now is 3447.2 secs total energy = -2488.11682531 Ry Harris-Foulkes estimate = -2489.84863063 Ry estimated scf accuracy < 164.00735527 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 8.1 total cpu time spent up to now is 3565.9 secs total energy = -2488.71680574 Ry Harris-Foulkes estimate = -2489.60175309 Ry estimated scf accuracy < 64.18429870 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 8.0 total cpu time spent up to now is 3683.0 secs total energy = -2488.23583843 Ry Harris-Foulkes estimate = -2489.80061702 Ry estimated scf accuracy < 148.12124057 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 8.0 total cpu time spent up to now is 3797.0 secs total energy = -2489.17338005 Ry Harris-Foulkes estimate = -2489.34700624 Ry estimated scf accuracy < 8.35084120 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 7.0 total cpu time spent up to now is 3899.5 secs total energy = -2488.97694233 Ry Harris-Foulkes estimate = -2489.44162650 Ry estimated scf accuracy < 23.73715449 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 9.3 negative rho (up, down): 1.218E-04 0.000E+00 total cpu time spent up to now is 4060.1 secs total energy = -2433.83687052 Ry Harris-Foulkes estimate = -2517.08347844 Ry estimated scf accuracy < 86700.40866086 Ry iteration # 64 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 10.0 negative rho (up, down): 5.327E-03 0.000E+00 total cpu time spent up to now is 4237.7 secs total energy = -2393.22251530 Ry Harris-Foulkes estimate = -2626.68219652 Ry estimated scf accuracy < 151335.98349799 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 11.4 negative rho (up, down): 2.053E-01 0.000E+00 total cpu time spent up to now is 4407.1 secs total energy = -2354.74423029 Ry Harris-Foulkes estimate = -2703.60031527 Ry estimated scf accuracy < 209019.20670262 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 12.8 total cpu time spent up to now is 4583.3 secs total energy = -2330.87491041 Ry Harris-Foulkes estimate = -3089.94168627 Ry estimated scf accuracy < 236756.62181062 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 13.9 total cpu time spent up to now is 4784.6 secs total energy = -2423.01946416 Ry Harris-Foulkes estimate = -2548.33117230 Ry estimated scf accuracy < 104897.49728496 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 11.4 negative rho (up, down): 4.307E-04 0.000E+00 total cpu time spent up to now is 4959.0 secs total energy = -2388.61855320 Ry Harris-Foulkes estimate = -2614.32019640 Ry estimated scf accuracy < 159063.70062819 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 12.7 negative rho (up, down): 5.366E-04 0.000E+00 total cpu time spent up to now is 5144.4 secs total energy = -2388.92648687 Ry Harris-Foulkes estimate = -2633.55443759 Ry estimated scf accuracy < 161748.92081976 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 13.7 negative rho (up, down): 1.849E+00 0.000E+00 total cpu time spent up to now is 5354.6 secs total energy = -2392.42590451 Ry Harris-Foulkes estimate = -2602.37537412 Ry estimated scf accuracy < 152986.51103902 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 13.8 negative rho (up, down): 1.831E+02 0.000E+00 total cpu time spent up to now is 5564.2 secs total energy = 7930.67908419 Ry Harris-Foulkes estimate = -3888.60468527 Ry estimated scf accuracy < 243100.76837623 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 31.0 negative rho (up, down): 9.288E+01 0.000E+00 total cpu time spent up to now is 5927.8 secs total energy = -10820.63992787 Ry Harris-Foulkes estimate = -72447.28958909 Ry estimated scf accuracy < 326559.26848445 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 29.3 negative rho (up, down): 8.821E+01 0.000E+00 total cpu time spent up to now is 6304.7 secs total energy = -6821.59657703 Ry Harris-Foulkes estimate = -39322.95192608 Ry estimated scf accuracy < 289752.35976446 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.5 negative rho (up, down): 7.481E+01 0.000E+00 total cpu time spent up to now is 6689.0 secs total energy = -5248.57899031 Ry Harris-Foulkes estimate = -37790.75001291 Ry estimated scf accuracy < 287491.20130208 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 29.4 negative rho (up, down): 2.025E+01 0.000E+00 total cpu time spent up to now is 7052.4 secs total energy = -6571.58738828 Ry Harris-Foulkes estimate = -32932.29044033 Ry estimated scf accuracy < 281924.94130107 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 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 = 2.79E-09, avg # of iterations = 20.8 negative rho (up, down): 8.316E+01 0.000E+00 total cpu time spent up to now is 7340.6 secs total energy = -6019.17848813 Ry Harris-Foulkes estimate = -12511.02715727 Ry estimated scf accuracy < 256156.33921117 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 25.2 negative rho (up, down): 1.366E+02 0.000E+00 total cpu time spent up to now is 7728.1 secs total energy = -544.05693037 Ry Harris-Foulkes estimate = -36030.34399415 Ry estimated scf accuracy < 284868.87682438 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.79E-09, avg # of iterations = 30.6 negative rho (up, down): 1.861E+02 0.000E+00 total cpu time spent up to now is 8096.5 secs total energy = 1697.70716898 Ry Harris-Foulkes estimate = -54945.85252445 Ry estimated scf accuracy < 307928.01974602 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.79E-09, avg # of iterations = 31.7 negative rho (up, down): 1.479E+02 0.000E+00 total cpu time spent up to now is 8502.6 secs total energy = -1548.09815542 Ry Harris-Foulkes estimate = -73759.32184934 Ry estimated scf accuracy < 329042.92431039 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 29.0 negative rho (up, down): 2.077E+02 0.000E+00 total cpu time spent up to now is 8914.4 secs total energy = 9486.72348216 Ry Harris-Foulkes estimate = -61536.05376030 Ry estimated scf accuracy < 314033.75669905 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.0 negative rho (up, down): 7.957E+00 0.000E+00 total cpu time spent up to now is 9332.3 secs total energy = -3759.68855524 Ry Harris-Foulkes estimate = -83619.40708297 Ry estimated scf accuracy < 339037.31274168 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 22.1 negative rho (up, down): 7.005E+01 0.000E+00 total cpu time spent up to now is 9708.8 secs total energy = -8130.43806477 Ry Harris-Foulkes estimate = -9356.82652689 Ry estimated scf accuracy < 251898.72956593 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 29.2 negative rho (up, down): 8.988E+01 0.000E+00 total cpu time spent up to now is 10106.4 secs total energy = 1599.12901391 Ry Harris-Foulkes estimate = -33429.91007820 Ry estimated scf accuracy < 280443.81342952 Ry iteration # 84 ecut= 67.00 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 ethr = 2.79E-09, avg # of iterations = 36.0 negative rho (up, down): 7.828E+01 0.000E+00 total cpu time spent up to now is 10520.7 secs total energy = -1632.79136478 Ry Harris-Foulkes estimate = -39213.70765817 Ry estimated scf accuracy < 288550.01414654 Ry iteration # 85 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.5 negative rho (up, down): 4.547E+01 0.000E+00 total cpu time spent up to now is 10897.8 secs total energy = -1216.05396734 Ry Harris-Foulkes estimate = -34908.56317654 Ry estimated scf accuracy < 283139.72784746 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.79E-09, avg # of iterations = 21.8 negative rho (up, down): 1.148E+02 0.000E+00 total cpu time spent up to now is 11233.1 secs total energy = 4489.61399690 Ry Harris-Foulkes estimate = -24112.00356325 Ry estimated scf accuracy < 269756.13208807 Ry iteration # 87 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.7 negative rho (up, down): 1.755E+02 0.000E+00 total cpu time spent up to now is 11630.3 secs total energy = 7313.13737440 Ry Harris-Foulkes estimate = -49814.69419410 Ry estimated scf accuracy < 299760.67886248 Ry iteration # 88 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.79E-09, avg # of iterations = 38.4 negative rho (up, down): 6.576E+01 0.000E+00 total cpu time spent up to now is 12086.4 secs total energy = -4504.48225217 Ry Harris-Foulkes estimate = -70230.91974626 Ry estimated scf accuracy < 324706.33049529 Ry iteration # 89 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.0 negative rho (up, down): 1.368E+02 0.000E+00 total cpu time spent up to now is 12462.1 secs total energy = 2134.06116939 Ry Harris-Foulkes estimate = -30431.43706647 Ry estimated scf accuracy < 277858.47016449 Ry iteration # 90 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 31.1 negative rho (up, down): 5.738E+01 0.000E+00 total cpu time spent up to now is 12861.6 secs total energy = -4298.69370862 Ry Harris-Foulkes estimate = -55665.38336897 Ry estimated scf accuracy < 308878.56210712 Ry iteration # 91 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 24.0 negative rho (up, down): 3.059E+01 0.000E+00 total cpu time spent up to now is 13414.1 secs total energy = -3672.33266464 Ry Harris-Foulkes estimate = -27082.21701412 Ry estimated scf accuracy < 274575.09282761 Ry iteration # 92 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 17.7 negative rho (up, down): 1.413E+02 0.000E+00 total cpu time spent up to now is 13715.5 secs total energy = 1865.78753635 Ry Harris-Foulkes estimate = -17199.27465204 Ry estimated scf accuracy < 262290.57136044 Ry iteration # 93 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 28.3 negative rho (up, down): 5.539E+01 0.000E+00 total cpu time spent up to now is 14057.9 secs total energy = -3384.14797254 Ry Harris-Foulkes estimate = -56956.48492313 Ry estimated scf accuracy < 310308.37543194 Ry iteration # 94 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 23.6 negative rho (up, down): 1.287E+02 0.000E+00 total cpu time spent up to now is 14412.6 secs total energy = 3791.10669502 Ry Harris-Foulkes estimate = -26346.97165314 Ry estimated scf accuracy < 273353.32231749 Ry iteration # 95 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 24.1 negative rho (up, down): 1.781E+02 0.000E+00 total cpu time spent up to now is 14807.0 secs total energy = 4896.88285485 Ry Harris-Foulkes estimate = -52435.88319152 Ry estimated scf accuracy < 305355.29073744 Ry iteration # 96 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.0 negative rho (up, down): 9.084E+01 0.000E+00 total cpu time spent up to now is 15198.6 secs total energy = -2069.73618619 Ry Harris-Foulkes estimate = -71559.22978411 Ry estimated scf accuracy < 326308.43697057 Ry iteration # 97 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 31.8 negative rho (up, down): 2.921E+01 0.000E+00 total cpu time spent up to now is 15596.4 secs total energy = -955.25292670 Ry Harris-Foulkes estimate = -40317.07744565 Ry estimated scf accuracy < 289444.48106892 Ry iteration # 98 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 2.79E-09, avg # of iterations = 30.1 negative rho (up, down): 1.100E+02 0.000E+00 total cpu time spent up to now is 15981.7 secs total energy = 477.63847328 Ry Harris-Foulkes estimate = -16920.00194149 Ry estimated scf accuracy < 261167.83155036 Ry iteration # 99 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 30.2 negative rho (up, down): 5.944E+01 0.000E+00 total cpu time spent up to now is 16382.1 secs total energy = -626.61330204 Ry Harris-Foulkes estimate = -46769.98669719 Ry estimated scf accuracy < 297852.01268342 Ry iteration #100 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 28.2 negative rho (up, down): 9.349E+01 0.000E+00 total cpu time spent up to now is 16782.4 secs total energy = -388.51463990 Ry Harris-Foulkes estimate = -28176.77862672 Ry estimated scf accuracy < 275281.83682879 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Na2Tl.save init_run : 22.73s CPU 15.89s WALL ( 1 calls) electrons : 20036.96s CPU 16765.44s WALL ( 1 calls) Called by init_run: wfcinit : 19.96s CPU 14.02s WALL ( 1 calls) potinit : 0.34s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 18387.32s CPU 15679.38s WALL ( 101 calls) sum_band : 1544.82s CPU 802.12s WALL ( 101 calls) v_of_rho : 7.83s CPU 4.03s WALL ( 101 calls) v_h : 0.55s CPU 0.29s WALL ( 101 calls) v_xc : 7.27s CPU 3.74s WALL ( 101 calls) newd : 85.20s CPU 52.46s WALL ( 101 calls) mix_rho : 7.89s CPU 4.03s WALL ( 101 calls) Called by c_bands: init_us_2 : 27.47s CPU 14.71s WALL ( 2030 calls) cegterg : 18088.86s CPU 15521.22s WALL ( 1282 calls) Called by sum_band: sum_band:bec : 48.73s CPU 24.73s WALL ( 1010 calls) addusdens : 61.36s CPU 42.76s WALL ( 101 calls) Called by *egterg: h_psi : 8503.52s CPU 5871.04s WALL ( 12961 calls) s_psi : 823.87s CPU 824.43s WALL ( 12961 calls) g_psi : 39.59s CPU 39.59s WALL ( 11669 calls) cdiaghg : 3747.76s CPU 3807.57s WALL ( 12941 calls) cegterg:over : 1800.26s CPU 1799.26s WALL ( 11669 calls) cegterg:upda : 1582.92s CPU 1649.83s WALL ( 11669 calls) cegterg:last : 1091.25s CPU 1091.68s WALL ( 2431 calls) cdiaghg:chol : 255.39s CPU 260.61s WALL ( 12941 calls) cdiaghg:inve : 201.98s CPU 205.67s WALL ( 12941 calls) cdiaghg:para : 467.52s CPU 471.31s WALL ( 25882 calls) Called by h_psi: h_psi:vloc : 6866.64s CPU 4236.66s WALL ( 12961 calls) h_psi:vnl : 1556.85s CPU 1562.11s WALL ( 12961 calls) add_vuspsi : 765.24s CPU 770.60s WALL ( 12961 calls) General routines calbec : 1156.49s CPU 977.16s WALL ( 13971 calls) fft : 19.32s CPU 9.84s WALL ( 3133 calls) ffts : 6.25s CPU 3.24s WALL ( 808 calls) fftw : 7419.86s CPU 4366.91s WALL ( 8340256 calls) interpolate : 10.14s CPU 5.22s WALL ( 808 calls) davcio : 0.16s CPU 4.26s WALL ( 28 calls) Parallel routines fft_scatter : 1446.11s CPU 1256.40s WALL ( 8344197 calls) PWSCF : 5h34m CPU 4h39m WALL This run was terminated on: 6: 2:37 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=