Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21: 8 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 200 200 52 12902 12902 1732 Max 201 201 53 12907 12907 1737 Sum 7219 7219 1891 464591 464591 62427 bravais-lattice index = 14 lattice parameter (alat) = 14.8568 a.u. unit-cell volume = 3290.7873 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.856752 celldm(2)= 1.000000 celldm(3)= 1.004534 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.044807 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.044807 0.998996 0.000000 ) a(3) = ( 0.000000 0.000000 1.004534 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.044852 -0.000000 ) b(2) = ( 0.000000 1.001005 -0.000000 ) b(3) = ( 0.000000 0.000000 0.995487 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4775967 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4994978 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5022670 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5224033 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4994978 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5022670 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3318288), wk = 0.0740741 k( 3) = ( 0.0000000 0.3336684 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3336684 0.3318288), wk = 0.1481481 k( 5) = ( 0.3333333 0.0149505 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0149505 0.3318288), wk = 0.1481481 k( 7) = ( 0.3333333 0.3486190 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3486190 0.3318288), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3187179 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3187179 0.3318288), 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: 464591 G-vectors FFT dimensions: ( 96, 96, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.36 Mb ( 3236, 230) NL pseudopotentials 14.22 Mb ( 1618, 576) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.10 Mb ( 12904) G-vector shells 0.05 Mb ( 6395) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.43 Mb ( 3236, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.04 Mb ( 576, 2, 230) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 191.92090, renormalised to 192.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 22.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 6.2 total cpu time spent up to now is 120.3 secs total energy = -1576.16409728 Ry Harris-Foulkes estimate = -1576.56848681 Ry estimated scf accuracy < 0.53541760 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 3.9 total cpu time spent up to now is 181.1 secs total energy = -1576.02613796 Ry Harris-Foulkes estimate = -1576.57011230 Ry estimated scf accuracy < 2.16682772 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 5.0 total cpu time spent up to now is 259.6 secs total energy = -1516.34756177 Ry Harris-Foulkes estimate = -1606.85892813 Ry estimated scf accuracy < 93242.91883625 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 9.5 total cpu time spent up to now is 328.8 secs total energy = -1573.92504599 Ry Harris-Foulkes estimate = -1577.43962528 Ry estimated scf accuracy < 396.10774524 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 4.0 total cpu time spent up to now is 382.5 secs total energy = -1576.40104709 Ry Harris-Foulkes estimate = -1576.40862599 Ry estimated scf accuracy < 0.56861433 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 420.2 secs total energy = -1576.39951675 Ry Harris-Foulkes estimate = -1576.40592575 Ry estimated scf accuracy < 0.59666430 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 2.0 total cpu time spent up to now is 459.4 secs total energy = -1576.40245278 Ry Harris-Foulkes estimate = -1576.40612852 Ry estimated scf accuracy < 0.58208992 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 1.0 total cpu time spent up to now is 497.0 secs total energy = -1576.40303528 Ry Harris-Foulkes estimate = -1576.40479438 Ry estimated scf accuracy < 0.46458966 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 535.3 secs total energy = -1576.40368243 Ry Harris-Foulkes estimate = -1576.40410284 Ry estimated scf accuracy < 0.40410719 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 572.9 secs total energy = -1576.40355553 Ry Harris-Foulkes estimate = -1576.40384615 Ry estimated scf accuracy < 0.38687217 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 610.6 secs total energy = -1576.40338484 Ry Harris-Foulkes estimate = -1576.40372645 Ry estimated scf accuracy < 0.37850529 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 648.1 secs total energy = -1576.35131930 Ry Harris-Foulkes estimate = -1576.40343284 Ry estimated scf accuracy < 0.35214358 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 699.2 secs total energy = -1575.76956540 Ry Harris-Foulkes estimate = -1576.80862634 Ry estimated scf accuracy < 65.74116397 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 748.1 secs total energy = -1576.31744956 Ry Harris-Foulkes estimate = -1576.46982180 Ry estimated scf accuracy < 6.28222151 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 792.6 secs total energy = -1576.30761853 Ry Harris-Foulkes estimate = -1576.47764196 Ry estimated scf accuracy < 8.53778336 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.3 total cpu time spent up to now is 835.4 secs total energy = -1576.39895418 Ry Harris-Foulkes estimate = -1576.39933605 Ry estimated scf accuracy < 0.02062218 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.07E-05, avg # of iterations = 3.8 total cpu time spent up to now is 878.9 secs total energy = -1576.39871923 Ry Harris-Foulkes estimate = -1576.39990107 Ry estimated scf accuracy < 0.05218307 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 919.6 secs total energy = -1576.39808964 Ry Harris-Foulkes estimate = -1576.40062748 Ry estimated scf accuracy < 0.11091583 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 960.2 secs total energy = -1576.39879211 Ry Harris-Foulkes estimate = -1576.39985724 Ry estimated scf accuracy < 0.04508313 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1000.2 secs total energy = -1576.39913698 Ry Harris-Foulkes estimate = -1576.39948423 Ry estimated scf accuracy < 0.01116305 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1040.7 secs total energy = -1576.39833502 Ry Harris-Foulkes estimate = -1576.40027659 Ry estimated scf accuracy < 0.08108290 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1082.0 secs total energy = -1576.39587648 Ry Harris-Foulkes estimate = -1576.39981782 Ry estimated scf accuracy < 0.03967010 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 4.5 total cpu time spent up to now is 1144.5 secs total energy = -1576.29711495 Ry Harris-Foulkes estimate = -1576.49198154 Ry estimated scf accuracy < 9.32128149 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1201.3 secs total energy = -1576.39905919 Ry Harris-Foulkes estimate = -1576.39940581 Ry estimated scf accuracy < 0.00978761 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1243.2 secs total energy = -1576.39630277 Ry Harris-Foulkes estimate = -1576.40230439 Ry estimated scf accuracy < 0.26281040 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1285.2 secs total energy = -1576.39883178 Ry Harris-Foulkes estimate = -1576.39957616 Ry estimated scf accuracy < 0.02250907 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 2.8 total cpu time spent up to now is 1329.0 secs total energy = -1576.39527034 Ry Harris-Foulkes estimate = -1576.40321627 Ry estimated scf accuracy < 0.33276256 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1374.7 secs total energy = -1576.39598021 Ry Harris-Foulkes estimate = -1576.40225854 Ry estimated scf accuracy < 0.25507985 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1422.7 secs total energy = -1576.38678008 Ry Harris-Foulkes estimate = -1576.41119318 Ry estimated scf accuracy < 1.03456526 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1473.4 secs total energy = -1576.37879504 Ry Harris-Foulkes estimate = -1576.41952759 Ry estimated scf accuracy < 1.79454885 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1522.4 secs total energy = -1576.39713813 Ry Harris-Foulkes estimate = -1576.40073100 Ry estimated scf accuracy < 0.12362019 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1571.5 secs total energy = -1576.37660490 Ry Harris-Foulkes estimate = -1576.42162514 Ry estimated scf accuracy < 2.02377483 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1620.5 secs total energy = -1576.39437717 Ry Harris-Foulkes estimate = -1576.40006300 Ry estimated scf accuracy < 0.06507641 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1684.0 secs total energy = -1576.24253685 Ry Harris-Foulkes estimate = -1576.53477866 Ry estimated scf accuracy < 14.87337027 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1748.3 secs total energy = -1576.37846667 Ry Harris-Foulkes estimate = -1576.41042285 Ry estimated scf accuracy < 1.00587177 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.1 total cpu time spent up to now is 1818.0 secs total energy = -1575.92296138 Ry Harris-Foulkes estimate = -1576.73895797 Ry estimated scf accuracy < 49.95523327 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1886.3 secs total energy = -1576.33582765 Ry Harris-Foulkes estimate = -1576.45361713 Ry estimated scf accuracy < 5.54883619 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.9 total cpu time spent up to now is 1948.7 secs total energy = -1576.31704944 Ry Harris-Foulkes estimate = -1576.47607787 Ry estimated scf accuracy < 7.35224232 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2006.6 secs total energy = -1576.37217418 Ry Harris-Foulkes estimate = -1576.42580191 Ry estimated scf accuracy < 2.35630940 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2058.7 secs total energy = -1576.37888866 Ry Harris-Foulkes estimate = -1576.41247569 Ry estimated scf accuracy < 1.15549924 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2127.3 secs total energy = -1575.99347258 Ry Harris-Foulkes estimate = -1576.67007764 Ry estimated scf accuracy < 45.82777500 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2196.0 secs total energy = -1576.25444202 Ry Harris-Foulkes estimate = -1576.41744791 Ry estimated scf accuracy < 1.62783764 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 6.1 total cpu time spent up to now is 2297.4 secs total energy = -1417.79139559 Ry Harris-Foulkes estimate = -1632.66817008 Ry estimated scf accuracy < 248146.58642508 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 15.4 total cpu time spent up to now is 2413.0 secs total energy = -1576.05310063 Ry Harris-Foulkes estimate = -1576.61262530 Ry estimated scf accuracy < 28.27102367 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 6.2 total cpu time spent up to now is 2505.2 secs total energy = -1517.28899408 Ry Harris-Foulkes estimate = -1612.24594743 Ry estimated scf accuracy < 95908.42455581 Ry iteration # 46 ecut= 103.00 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: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.8 total cpu time spent up to now is 2614.7 secs total energy = -1574.97433647 Ry Harris-Foulkes estimate = -1577.10692537 Ry estimated scf accuracy < 217.31519566 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 15.7 total cpu time spent up to now is 2739.8 secs total energy = -1558.39736514 Ry Harris-Foulkes estimate = -1579.44740900 Ry estimated scf accuracy < 13899.22160471 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 16.0 total cpu time spent up to now is 2842.2 secs total energy = -1575.29706659 Ry Harris-Foulkes estimate = -1577.01096885 Ry estimated scf accuracy < 123.14529600 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 8.6 total cpu time spent up to now is 2953.2 secs total energy = -1480.82610837 Ry Harris-Foulkes estimate = -1618.25403561 Ry estimated scf accuracy < 140646.52285124 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 12.9 total cpu time spent up to now is 3077.6 secs total energy = -1412.01838628 Ry Harris-Foulkes estimate = -1775.27569818 Ry estimated scf accuracy < 247345.88295641 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 16.2 negative rho (up, down): 1.774E+00 0.000E+00 total cpu time spent up to now is 3196.6 secs total energy = -1519.19509850 Ry Harris-Foulkes estimate = -1586.04794088 Ry estimated scf accuracy < 65695.51290686 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 7.0 total cpu time spent up to now is 3300.8 secs total energy = -1341.58333308 Ry Harris-Foulkes estimate = -2783.95838979 Ry estimated scf accuracy < 347896.41954014 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 14.6 negative rho (up, down): 1.197E+00 0.000E+00 total cpu time spent up to now is 3411.2 secs total energy = -1393.56656885 Ry Harris-Foulkes estimate = -1740.70995404 Ry estimated scf accuracy < 285664.47245041 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 12.7 total cpu time spent up to now is 3524.4 secs total energy = -1315.41833887 Ry Harris-Foulkes estimate = -2978.33327521 Ry estimated scf accuracy < 360468.89515960 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 16.9 negative rho (up, down): 5.995E+00 0.000E+00 total cpu time spent up to now is 3655.3 secs total energy = -1491.94053297 Ry Harris-Foulkes estimate = -1616.91215522 Ry estimated scf accuracy < 97878.34692402 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 7.0 negative rho (up, down): 1.263E-01 0.000E+00 total cpu time spent up to now is 3759.8 secs total energy = -1320.27746326 Ry Harris-Foulkes estimate = -4826.10710382 Ry estimated scf accuracy < 368619.07913586 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 16.2 negative rho (up, down): 2.747E+02 0.000E+00 total cpu time spent up to now is 3895.6 secs total energy = 10199.29498605 Ry Harris-Foulkes estimate = -1917.80970783 Ry estimated scf accuracy < 119473.27292182 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 21.3 negative rho (up, down): 8.256E+01 0.000E+00 total cpu time spent up to now is 4164.0 secs total energy = -12773.60676803 Ry Harris-Foulkes estimate = -104447.60261430 Ry estimated scf accuracy < 491848.54471800 Ry iteration # 59 ecut= 103.00 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.4 negative rho (up, down): 3.508E+01 0.000E+00 total cpu time spent up to now is 4409.3 secs total energy = -5487.35396111 Ry Harris-Foulkes estimate = -36099.93999062 Ry estimated scf accuracy < 410754.40910079 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 15.1 negative rho (up, down): 1.500E+02 0.000E+00 total cpu time spent up to now is 4619.3 secs total energy = -1844.13783636 Ry Harris-Foulkes estimate = -18372.62071663 Ry estimated scf accuracy < 387538.52369938 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.8 negative rho (up, down): 5.209E+01 0.000E+00 total cpu time spent up to now is 4842.8 secs total energy = -8484.04274821 Ry Harris-Foulkes estimate = -60268.42929355 Ry estimated scf accuracy < 439900.01759743 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 18.1 negative rho (up, down): 1.383E+02 0.000E+00 total cpu time spent up to now is 5087.2 secs total energy = -1920.22115119 Ry Harris-Foulkes estimate = -24708.04383929 Ry estimated scf accuracy < 395571.16524557 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 19.3 negative rho (up, down): 4.612E+01 0.000E+00 total cpu time spent up to now is 5337.2 secs total energy = -5612.92167366 Ry Harris-Foulkes estimate = -55905.03008915 Ry estimated scf accuracy < 435918.22363992 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 15.4 negative rho (up, down): 1.872E+02 0.000E+00 total cpu time spent up to now is 5544.6 secs total energy = 5984.65686641 Ry Harris-Foulkes estimate = -22599.77213483 Ry estimated scf accuracy < 393159.80406675 Ry iteration # 65 ecut= 103.00 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 = 5.10E-06, avg # of iterations = 19.9 negative rho (up, down): 1.945E+02 0.000E+00 total cpu time spent up to now is 5794.3 secs total energy = -123.54964663 Ry Harris-Foulkes estimate = -74281.68057266 Ry estimated scf accuracy < 456330.20464224 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 20.0 negative rho (up, down): 4.609E+02 0.000E+00 total cpu time spent up to now is 6062.7 secs total energy = 33296.04212073 Ry Harris-Foulkes estimate = -76848.47958844 Ry estimated scf accuracy < 460532.42992984 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 26.4 negative rho (up, down): 9.246E+01 0.000E+00 total cpu time spent up to now is 6370.3 secs total energy = -30529.75722361 Ry Harris-Foulkes estimate = -185902.74746228 Ry estimated scf accuracy < 585035.78993908 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 34.8 negative rho (up, down): 1.822E+02 0.000E+00 total cpu time spent up to now is 6720.6 secs total energy = -13713.90732085 Ry Harris-Foulkes estimate = -41419.14498067 Ry estimated scf accuracy < 412915.08467198 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 18.6 negative rho (up, down): 2.389E+02 0.000E+00 total cpu time spent up to now is 6984.6 secs total energy = -312.46890920 Ry Harris-Foulkes estimate = -73250.73992947 Ry estimated scf accuracy < 453394.55013628 Ry iteration # 70 ecut= 103.00 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 = 5.10E-06, avg # of iterations = 19.3 negative rho (up, down): 9.591E+01 0.000E+00 total cpu time spent up to now is 7239.0 secs total energy = -8064.00790562 Ry Harris-Foulkes estimate = -94812.10385710 Ry estimated scf accuracy < 479156.83284456 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.8 negative rho (up, down): 1.164E+02 0.000E+00 total cpu time spent up to now is 7504.8 secs total energy = -267.90803853 Ry Harris-Foulkes estimate = -42954.50163500 Ry estimated scf accuracy < 416558.22926091 Ry iteration # 72 ecut= 103.00 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 = 5.10E-06, avg # of iterations = 20.0 negative rho (up, down): 1.402E+02 0.000E+00 total cpu time spent up to now is 7755.3 secs total energy = 4418.60799654 Ry Harris-Foulkes estimate = -50486.21422934 Ry estimated scf accuracy < 426027.16287278 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 22.0 negative rho (up, down): 2.379E+02 0.000E+00 total cpu time spent up to now is 8043.6 secs total energy = 10079.49675179 Ry Harris-Foulkes estimate = -58848.77783643 Ry estimated scf accuracy < 437352.32049545 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.5 negative rho (up, down): 2.122E+02 0.000E+00 total cpu time spent up to now is 8314.7 secs total energy = 8656.02621654 Ry Harris-Foulkes estimate = -95153.33155003 Ry estimated scf accuracy < 480713.90802244 Ry iteration # 75 ecut= 103.00 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 = 5.10E-06, avg # of iterations = 35.8 negative rho (up, down): 1.901E+02 0.000E+00 total cpu time spent up to now is 8654.4 secs total energy = 4567.01913541 Ry Harris-Foulkes estimate = -85804.36423641 Ry estimated scf accuracy < 468511.98441097 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.0 negative rho (up, down): 2.061E+01 0.000E+00 total cpu time spent up to now is 8921.6 secs total energy = -255.88925288 Ry Harris-Foulkes estimate = -76858.28417115 Ry estimated scf accuracy < 458727.86915077 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 16.1 negative rho (up, down): 1.170E+02 0.000E+00 total cpu time spent up to now is 9170.7 secs total energy = 2949.33002966 Ry Harris-Foulkes estimate = -14801.68125539 Ry estimated scf accuracy < 382151.55354002 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.4 negative rho (up, down): 1.092E+02 0.000E+00 total cpu time spent up to now is 9443.8 secs total energy = 1259.38314273 Ry Harris-Foulkes estimate = -51058.16301949 Ry estimated scf accuracy < 427066.86318697 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 21.1 negative rho (up, down): 3.827E+01 0.000E+00 total cpu time spent up to now is 9713.9 secs total energy = -873.00326272 Ry Harris-Foulkes estimate = -47627.95877312 Ry estimated scf accuracy < 423003.38703421 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 27.4 negative rho (up, down): 1.682E+02 0.000E+00 total cpu time spent up to now is 9968.3 secs total energy = 6402.48915896 Ry Harris-Foulkes estimate = -21289.58743833 Ry estimated scf accuracy < 390708.84233421 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.8 negative rho (up, down): 1.660E+02 0.000E+00 total cpu time spent up to now is 10224.6 secs total energy = 3349.77172497 Ry Harris-Foulkes estimate = -68552.66351792 Ry estimated scf accuracy < 449637.69179750 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.3 negative rho (up, down): 1.680E+02 0.000E+00 total cpu time spent up to now is 10496.6 secs total energy = 3591.04882916 Ry Harris-Foulkes estimate = -67307.17444524 Ry estimated scf accuracy < 448335.81482619 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 20.0 negative rho (up, down): 1.121E+02 0.000E+00 total cpu time spent up to now is 10766.5 secs total energy = -1016.13968408 Ry Harris-Foulkes estimate = -67695.81368843 Ry estimated scf accuracy < 448923.27951186 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 18.8 negative rho (up, down): 7.098E+01 0.000E+00 total cpu time spent up to now is 11026.9 secs total energy = 563.51443387 Ry Harris-Foulkes estimate = -48106.60714915 Ry estimated scf accuracy < 424653.67451422 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 18.8 negative rho (up, down): 6.050E+01 0.000E+00 total cpu time spent up to now is 11263.8 secs total energy = -239.74661134 Ry Harris-Foulkes estimate = -32720.30985055 Ry estimated scf accuracy < 405675.93941476 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 15.0 negative rho (up, down): 2.350E+02 0.000E+00 total cpu time spent up to now is 11464.2 secs total energy = 8765.32012840 Ry Harris-Foulkes estimate = -28741.05767482 Ry estimated scf accuracy < 401075.36520818 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.4 negative rho (up, down): 1.495E+02 0.000E+00 total cpu time spent up to now is 11727.8 secs total energy = -1833.08138675 Ry Harris-Foulkes estimate = -91743.25988707 Ry estimated scf accuracy < 477294.29329731 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.1 negative rho (up, down): 1.671E+02 0.000E+00 total cpu time spent up to now is 11993.4 secs total energy = 2027.85959011 Ry Harris-Foulkes estimate = -61580.36408766 Ry estimated scf accuracy < 440745.01557945 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.5 negative rho (up, down): 2.436E+02 0.000E+00 total cpu time spent up to now is 12265.6 secs total energy = 8274.03169886 Ry Harris-Foulkes estimate = -68052.68014830 Ry estimated scf accuracy < 449044.67176183 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 20.9 negative rho (up, down): 8.704E+01 0.000E+00 total cpu time spent up to now is 12541.8 secs total energy = -2112.18834164 Ry Harris-Foulkes estimate = -96688.79035791 Ry estimated scf accuracy < 482004.72379518 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 17.5 negative rho (up, down): 1.013E+02 0.000E+00 total cpu time spent up to now is 12794.0 secs total energy = 1983.15734688 Ry Harris-Foulkes estimate = -40349.90305142 Ry estimated scf accuracy < 413672.48191555 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 21.8 negative rho (up, down): 9.519E+01 0.000E+00 total cpu time spent up to now is 13299.0 secs total energy = 1333.30240991 Ry Harris-Foulkes estimate = -45229.24286525 Ry estimated scf accuracy < 420008.44018557 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 19.3 negative rho (up, down): 1.216E+02 0.000E+00 total cpu time spent up to now is 13561.1 secs total energy = 876.37521136 Ry Harris-Foulkes estimate = -42496.81931375 Ry estimated scf accuracy < 417034.51939612 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 21.8 negative rho (up, down): 1.890E+02 0.000E+00 total cpu time spent up to now is 13843.0 secs total energy = 6307.15769567 Ry Harris-Foulkes estimate = -51893.54341316 Ry estimated scf accuracy < 428825.72547554 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 18.0 negative rho (up, down): 2.323E+02 0.000E+00 total cpu time spent up to now is 14108.2 secs total energy = 8273.52918990 Ry Harris-Foulkes estimate = -75932.32334264 Ry estimated scf accuracy < 458731.70497591 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 21.9 negative rho (up, down): 7.650E+01 0.000E+00 total cpu time spent up to now is 14402.4 secs total energy = -1578.01420878 Ry Harris-Foulkes estimate = -92119.29012549 Ry estimated scf accuracy < 477125.36883449 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.2 negative rho (up, down): 1.270E+02 0.000E+00 total cpu time spent up to now is 14664.9 secs total energy = 3203.74022202 Ry Harris-Foulkes estimate = -35783.78483472 Ry estimated scf accuracy < 408459.91351799 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 19.3 negative rho (up, down): 1.070E+02 0.000E+00 total cpu time spent up to now is 14920.1 secs total energy = 2217.12743118 Ry Harris-Foulkes estimate = -53784.34956949 Ry estimated scf accuracy < 430887.71986320 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.10E-06, avg # of iterations = 19.1 negative rho (up, down): 4.726E+01 0.000E+00 total cpu time spent up to now is 15178.4 secs total energy = -496.75545807 Ry Harris-Foulkes estimate = -46377.97650603 Ry estimated scf accuracy < 422107.75120049 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-06, avg # of iterations = 17.4 negative rho (up, down): 1.757E+02 0.000E+00 total cpu time spent up to now is 15424.7 secs total energy = 5673.80056534 Ry Harris-Foulkes estimate = -24523.36762542 Ry estimated scf accuracy < 394897.05692811 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file LiTl.save init_run : 26.31s CPU 20.39s WALL ( 1 calls) electrons : 17705.81s CPU 15403.21s WALL ( 1 calls) Called by init_run: wfcinit : 23.74s CPU 18.68s WALL ( 1 calls) potinit : 0.42s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 16118.30s CPU 14564.23s WALL ( 101 calls) sum_band : 1474.44s CPU 771.03s WALL ( 101 calls) v_of_rho : 6.18s CPU 3.30s WALL ( 101 calls) v_h : 0.46s CPU 0.26s WALL ( 101 calls) v_xc : 5.72s CPU 3.03s WALL ( 101 calls) newd : 96.72s CPU 58.34s WALL ( 101 calls) mix_rho : 8.09s CPU 4.18s WALL ( 101 calls) Called by c_bands: init_us_2 : 41.52s CPU 22.04s WALL ( 2030 calls) cegterg : 15652.15s CPU 14097.35s WALL ( 1152 calls) Called by sum_band: sum_band:bec : 60.80s CPU 30.96s WALL ( 1010 calls) addusdens : 63.25s CPU 43.63s WALL ( 101 calls) Called by *egterg: h_psi : 7766.03s CPU 6150.95s WALL ( 13213 calls) s_psi : 1173.54s CPU 1172.16s WALL ( 13213 calls) g_psi : 49.30s CPU 49.63s WALL ( 12051 calls) cdiaghg : 2115.63s CPU 2144.44s WALL ( 13193 calls) cegterg:over : 1664.76s CPU 1663.04s WALL ( 12051 calls) cegterg:upda : 1404.38s CPU 1472.93s WALL ( 12051 calls) cegterg:last : 1073.47s CPU 1073.19s WALL ( 2775 calls) cdiaghg:chol : 143.38s CPU 146.28s WALL ( 13193 calls) cdiaghg:inve : 111.97s CPU 114.04s WALL ( 13193 calls) cdiaghg:para : 233.38s CPU 234.19s WALL ( 26386 calls) Called by h_psi: h_psi:vloc : 5708.39s CPU 4093.99s WALL ( 13213 calls) h_psi:vnl : 1971.36s CPU 1974.01s WALL ( 13213 calls) add_vuspsi : 961.46s CPU 964.14s WALL ( 13213 calls) General routines calbec : 1417.28s CPU 1217.19s WALL ( 14223 calls) fft : 17.02s CPU 8.83s WALL ( 1925 calls) fftw : 6225.82s CPU 4220.89s WALL ( 7308852 calls) davcio : 0.25s CPU 5.43s WALL ( 28 calls) Parallel routines fft_scatter : 1295.93s CPU 1192.74s WALL ( 7310777 calls) PWSCF : 4h55m CPU 4h17m WALL This run was terminated on: 5:38:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=