Program PWSCF v.5.4.0 starts on 20Mar2017 at 22:57:25 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 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 55 31 9 2794 1204 181 Max 56 32 10 2800 1229 187 Sum 3987 2283 651 201321 87701 13323 bravais-lattice index = 14 lattice parameter (alat) = 13.7333 a.u. unit-cell volume = 2015.1786 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 13.733294 celldm(2)= 1.000000 celldm(3)= 0.996719 celldm(4)= 0.248658 celldm(5)= 0.248658 celldm(6)= 0.582271 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.582271 0.812995 0.000000 ) a(3) = ( 0.247842 0.127345 0.956977 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.716205 -0.163679 ) b(2) = ( 0.000000 1.230020 -0.163679 ) b(3) = ( 0.000000 0.000000 1.044957 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) C 4.00 12.01070 C( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2612392), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5224784), wk = 0.0100000 k( 4) = ( 0.0000000 0.2460041 -0.0327357), wk = 0.0200000 k( 5) = ( 0.0000000 0.2460041 0.2285035), wk = 0.0200000 k( 6) = ( 0.0000000 0.2460041 -0.5552141), wk = 0.0200000 k( 7) = ( 0.0000000 0.2460041 -0.2939749), wk = 0.0200000 k( 8) = ( 0.0000000 0.4920082 -0.0654714), wk = 0.0200000 k( 9) = ( 0.0000000 0.4920082 0.1957677), wk = 0.0200000 k( 10) = ( 0.0000000 0.4920082 -0.5879498), wk = 0.0200000 k( 11) = ( 0.0000000 0.4920082 -0.3267106), wk = 0.0200000 k( 12) = ( 0.2000000 -0.1432411 -0.0327357), wk = 0.0200000 k( 13) = ( 0.2000000 -0.1432411 0.2285035), wk = 0.0200000 k( 14) = ( 0.2000000 -0.1432411 -0.5552141), wk = 0.0200000 k( 15) = ( 0.2000000 -0.1432411 -0.2939749), wk = 0.0200000 k( 16) = ( 0.2000000 0.1027630 -0.0654714), wk = 0.0200000 k( 17) = ( 0.2000000 0.1027630 0.1957677), wk = 0.0200000 k( 18) = ( 0.2000000 0.1027630 -0.5879498), wk = 0.0200000 k( 19) = ( 0.2000000 0.1027630 -0.3267106), wk = 0.0200000 k( 20) = ( 0.2000000 0.3487671 -0.0982072), wk = 0.0200000 k( 21) = ( 0.2000000 0.3487671 0.1630320), wk = 0.0200000 k( 22) = ( 0.2000000 0.3487671 -0.6206855), wk = 0.0200000 k( 23) = ( 0.2000000 0.3487671 -0.3594463), wk = 0.0200000 k( 24) = ( 0.2000000 -0.6352493 0.0327357), wk = 0.0200000 k( 25) = ( 0.2000000 -0.6352493 0.2939749), wk = 0.0200000 k( 26) = ( 0.2000000 -0.6352493 -0.4897426), wk = 0.0200000 k( 27) = ( 0.2000000 -0.6352493 -0.2285035), wk = 0.0200000 k( 28) = ( 0.2000000 -0.3892452 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.3892452 0.2612392), wk = 0.0200000 k( 30) = ( 0.2000000 -0.3892452 -0.5224784), wk = 0.0200000 k( 31) = ( 0.2000000 -0.3892452 -0.2612392), wk = 0.0200000 k( 32) = ( 0.4000000 -0.2864822 -0.0654714), wk = 0.0200000 k( 33) = ( 0.4000000 -0.2864822 0.1957677), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2864822 -0.5879498), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2864822 -0.3267106), wk = 0.0200000 k( 36) = ( 0.4000000 -0.0404781 -0.0982072), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0404781 0.1630320), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0404781 -0.6206855), wk = 0.0200000 k( 39) = ( 0.4000000 -0.0404781 -0.3594463), wk = 0.0200000 k( 40) = ( 0.4000000 0.2055260 -0.1309429), wk = 0.0200000 k( 41) = ( 0.4000000 0.2055260 0.1302963), wk = 0.0200000 k( 42) = ( 0.4000000 0.2055260 -0.6534212), wk = 0.0200000 k( 43) = ( 0.4000000 0.2055260 -0.3921821), wk = 0.0200000 k( 44) = ( 0.4000000 -0.7784904 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.7784904 0.2612392), wk = 0.0200000 k( 46) = ( 0.4000000 -0.7784904 -0.5224784), wk = 0.0200000 k( 47) = ( 0.4000000 -0.7784904 -0.2612392), wk = 0.0200000 k( 48) = ( 0.4000000 -0.5324863 -0.0327357), wk = 0.0200000 k( 49) = ( 0.4000000 -0.5324863 0.2285035), wk = 0.0200000 k( 50) = ( 0.4000000 -0.5324863 -0.5552141), wk = 0.0200000 k( 51) = ( 0.4000000 -0.5324863 -0.2939749), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 201321 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 87701 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 310, 148) NL pseudopotentials 0.79 Mb ( 155, 332) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2795) G-vector shells 0.02 Mb ( 2730) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 310, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.50 Mb ( 332, 2, 148) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 123.99181, renormalised to 124.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 19.2 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 65.1 secs total energy = -798.31478001 Ry Harris-Foulkes estimate = -800.48178921 Ry estimated scf accuracy < 2.93617733 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 5.0 total cpu time spent up to now is 129.5 secs total energy = -797.98141031 Ry Harris-Foulkes estimate = -800.62865345 Ry estimated scf accuracy < 7.58346853 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 5.0 negative rho (up, down): 6.236E-03 0.000E+00 total cpu time spent up to now is 200.4 secs total energy = -728.34061308 Ry Harris-Foulkes estimate = -915.61413878 Ry estimated scf accuracy < 111558.12853310 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 7.8 total cpu time spent up to now is 259.2 secs total energy = -799.34743012 Ry Harris-Foulkes estimate = -799.30834912 Ry estimated scf accuracy < 0.89645577 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 5.0 negative rho (up, down): 4.111E-04 0.000E+00 total cpu time spent up to now is 334.7 secs total energy = -770.94201160 Ry Harris-Foulkes estimate = -810.38113991 Ry estimated scf accuracy < 42259.97801728 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 7.4 total cpu time spent up to now is 403.1 secs total energy = -791.78374498 Ry Harris-Foulkes estimate = -800.95221305 Ry estimated scf accuracy < 6267.63940803 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 6.4 total cpu time spent up to now is 465.0 secs total energy = -799.50799108 Ry Harris-Foulkes estimate = -799.52264240 Ry estimated scf accuracy < 4.47796037 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 502.1 secs total energy = -799.57309126 Ry Harris-Foulkes estimate = -799.59995050 Ry estimated scf accuracy < 2.18928748 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 536.5 secs total energy = -799.58991823 Ry Harris-Foulkes estimate = -799.59262522 Ry estimated scf accuracy < 0.49268292 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 574.1 secs total energy = -799.55965177 Ry Harris-Foulkes estimate = -799.62523919 Ry estimated scf accuracy < 4.12186130 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 610.5 secs total energy = -799.59225165 Ry Harris-Foulkes estimate = -799.59453714 Ry estimated scf accuracy < 0.43830470 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 645.1 secs total energy = -799.47475792 Ry Harris-Foulkes estimate = -799.60670518 Ry estimated scf accuracy < 1.62501185 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 5.0 negative rho (up, down): 2.516E-03 0.000E+00 total cpu time spent up to now is 715.9 secs total energy = -756.78477046 Ry Harris-Foulkes estimate = -818.40116871 Ry estimated scf accuracy < 64207.59985368 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 7.9 total cpu time spent up to now is 786.3 secs total energy = -799.44414338 Ry Harris-Foulkes estimate = -799.35803367 Ry estimated scf accuracy < 0.25581640 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 1.267E-03 0.000E+00 total cpu time spent up to now is 854.7 secs total energy = -767.75179175 Ry Harris-Foulkes estimate = -829.22789911 Ry estimated scf accuracy < 51572.59857766 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 9.5 total cpu time spent up to now is 931.2 secs total energy = -799.19876170 Ry Harris-Foulkes estimate = -799.57533391 Ry estimated scf accuracy < 55.61189275 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.5 total cpu time spent up to now is 977.1 secs total energy = -799.57278165 Ry Harris-Foulkes estimate = -799.54691514 Ry estimated scf accuracy < 1.63986567 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1012.9 secs total energy = -799.58662430 Ry Harris-Foulkes estimate = -799.59242158 Ry estimated scf accuracy < 1.05981092 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1047.8 secs total energy = -799.59376610 Ry Harris-Foulkes estimate = -799.59363670 Ry estimated scf accuracy < 0.36078075 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1080.2 secs total energy = -799.59223829 Ry Harris-Foulkes estimate = -799.59500974 Ry estimated scf accuracy < 0.42840717 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1116.5 secs total energy = -799.56201859 Ry Harris-Foulkes estimate = -799.62115799 Ry estimated scf accuracy < 3.83234877 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1152.2 secs total energy = -799.53194996 Ry Harris-Foulkes estimate = -799.59417191 Ry estimated scf accuracy < 0.34560041 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 8.967E-05 0.000E+00 total cpu time spent up to now is 1225.0 secs total energy = -776.84794455 Ry Harris-Foulkes estimate = -804.10453654 Ry estimated scf accuracy < 25505.03793322 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 6.4 total cpu time spent up to now is 1296.2 secs total energy = -799.44644609 Ry Harris-Foulkes estimate = -799.45416131 Ry estimated scf accuracy < 2.12755908 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 1.915E-03 0.000E+00 total cpu time spent up to now is 1365.6 secs total energy = -766.03869116 Ry Harris-Foulkes estimate = -846.61883503 Ry estimated scf accuracy < 54467.81242842 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 11.5 total cpu time spent up to now is 1456.0 secs total energy = -799.16729912 Ry Harris-Foulkes estimate = -799.57260543 Ry estimated scf accuracy < 68.75449699 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1504.8 secs total energy = -799.57944254 Ry Harris-Foulkes estimate = -799.53625366 Ry estimated scf accuracy < 0.43594276 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 1548.3 secs total energy = -799.41722528 Ry Harris-Foulkes estimate = -799.71103150 Ry estimated scf accuracy < 23.41531294 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1591.0 secs total energy = -799.55551492 Ry Harris-Foulkes estimate = -799.62406489 Ry estimated scf accuracy < 4.06191143 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.7 total cpu time spent up to now is 1635.7 secs total energy = -799.38636358 Ry Harris-Foulkes estimate = -799.70650615 Ry estimated scf accuracy < 32.42686757 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1680.3 secs total energy = -799.51890130 Ry Harris-Foulkes estimate = -799.60613028 Ry estimated scf accuracy < 1.84027029 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 1.652E-03 0.000E+00 total cpu time spent up to now is 1752.8 secs total energy = -753.67399028 Ry Harris-Foulkes estimate = -830.24379778 Ry estimated scf accuracy < 71798.36661258 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 5.105E-03 0.000E+00 total cpu time spent up to now is 1821.1 secs total energy = -748.68323001 Ry Harris-Foulkes estimate = -869.99601272 Ry estimated scf accuracy < 81843.06846585 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 10.4 total cpu time spent up to now is 1915.4 secs total energy = -798.70889116 Ry Harris-Foulkes estimate = -799.60446888 Ry estimated scf accuracy < 205.27871720 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 9.336E-04 0.000E+00 total cpu time spent up to now is 1987.8 secs total energy = -771.41519161 Ry Harris-Foulkes estimate = -813.26220192 Ry estimated scf accuracy < 45059.84577470 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 13.9 negative rho (up, down): 2.566E-02 0.000E+00 total cpu time spent up to now is 2077.3 secs total energy = -799.08860054 Ry Harris-Foulkes estimate = -799.44825251 Ry estimated scf accuracy < 4.87294573 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 4.058E-03 0.000E+00 total cpu time spent up to now is 2151.6 secs total energy = -731.36072756 Ry Harris-Foulkes estimate = -961.28957885 Ry estimated scf accuracy < 106166.17149814 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 7.1 negative rho (up, down): 7.938E-04 0.000E+00 total cpu time spent up to now is 2233.8 secs total energy = -770.29253706 Ry Harris-Foulkes estimate = -818.70490703 Ry estimated scf accuracy < 47816.37281454 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 1.440E-03 0.000E+00 total cpu time spent up to now is 2306.1 secs total energy = -755.87451371 Ry Harris-Foulkes estimate = -832.75936396 Ry estimated scf accuracy < 70759.41872418 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 7.8 negative rho (up, down): 3.247E-01 0.000E+00 total cpu time spent up to now is 2395.7 secs total energy = -782.61651454 Ry Harris-Foulkes estimate = -811.81771236 Ry estimated scf accuracy < 25138.16909839 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 6.0 negative rho (up, down): 4.760E-03 0.000E+00 total cpu time spent up to now is 2474.1 secs total energy = -725.10856613 Ry Harris-Foulkes estimate = -1153.74076790 Ry estimated scf accuracy < 114561.77545962 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 7.1 negative rho (up, down): 1.742E-04 0.000E+00 total cpu time spent up to now is 2564.3 secs total energy = -775.80175824 Ry Harris-Foulkes estimate = -813.04321495 Ry estimated scf accuracy < 33492.90567200 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 3.889E-03 0.000E+00 total cpu time spent up to now is 2637.0 secs total energy = -747.98261526 Ry Harris-Foulkes estimate = -879.61654716 Ry estimated scf accuracy < 82951.00272162 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 9.3 negative rho (up, down): 6.967E-05 0.000E+00 total cpu time spent up to now is 2730.3 secs total energy = -781.43148404 Ry Harris-Foulkes estimate = -842.03332532 Ry estimated scf accuracy < 28760.62601952 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 5.0 negative rho (up, down): 8.794E+01 0.000E+00 total cpu time spent up to now is 2801.4 secs total energy = 3284.36278910 Ry Harris-Foulkes estimate = -819.89668284 Ry estimated scf accuracy < 48658.19861279 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 9.0 negative rho (up, down): 1.746E+01 0.000E+00 total cpu time spent up to now is 2922.0 secs total energy = -4815.46610233 Ry Harris-Foulkes estimate = -33814.84622950 Ry estimated scf accuracy < 160985.35900670 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 17.5 negative rho (up, down): 2.862E+01 0.000E+00 total cpu time spent up to now is 3107.2 secs total energy = -1985.87519540 Ry Harris-Foulkes estimate = -8513.84731372 Ry estimated scf accuracy < 131238.15665214 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 17.0 negative rho (up, down): 2.227E+01 0.000E+00 total cpu time spent up to now is 3256.6 secs total energy = -2204.42731252 Ry Harris-Foulkes estimate = -12654.42231106 Ry estimated scf accuracy < 136554.60192667 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 14.4 negative rho (up, down): 3.064E+01 0.000E+00 total cpu time spent up to now is 3388.0 secs total energy = -1257.85476948 Ry Harris-Foulkes estimate = -10287.45385900 Ry estimated scf accuracy < 133687.02824558 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 16.5 negative rho (up, down): 3.222E+01 0.000E+00 total cpu time spent up to now is 3575.3 secs total energy = -2328.57082422 Ry Harris-Foulkes estimate = -13237.44251740 Ry estimated scf accuracy < 136999.53520860 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 15.3 negative rho (up, down): 5.290E+01 0.000E+00 total cpu time spent up to now is 3720.9 secs total energy = -33.94489127 Ry Harris-Foulkes estimate = -13923.85906739 Ry estimated scf accuracy < 138071.24178336 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 33.1 negative rho (up, down): 3.769E+01 0.000E+00 total cpu time spent up to now is 4018.2 secs total energy = -2007.56933700 Ry Harris-Foulkes estimate = -21278.09243521 Ry estimated scf accuracy < 146588.36566061 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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: 2 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: 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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: 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 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 8.600E+01 0.000E+00 total cpu time spent up to now is 4208.1 secs total energy = 3661.50051532 Ry Harris-Foulkes estimate = -15866.32593304 Ry estimated scf accuracy < 140414.67982442 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 11.5 negative rho (up, down): 1.621E+02 0.000E+00 total cpu time spent up to now is 4333.9 secs total energy = 10682.72160282 Ry Harris-Foulkes estimate = -33776.95535445 Ry estimated scf accuracy < 160016.15170968 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 35.1 negative rho (up, down): 4.833E+01 0.000E+00 total cpu time spent up to now is 4709.1 secs total energy = -8935.70251026 Ry Harris-Foulkes estimate = -63083.05311730 Ry estimated scf accuracy < 191179.38409030 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 28.0 negative rho (up, down): 6.887E+01 0.000E+00 total cpu time spent up to now is 5007.0 secs total energy = -4496.80333062 Ry Harris-Foulkes estimate = -20272.64964358 Ry estimated scf accuracy < 144572.75009034 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 25.2 negative rho (up, down): 4.065E+01 0.000E+00 total cpu time spent up to now is 5281.2 secs total energy = -2175.32484058 Ry Harris-Foulkes estimate = -27807.28412475 Ry estimated scf accuracy < 153484.74707790 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 22.0 negative rho (up, down): 4.256E+01 0.000E+00 total cpu time spent up to now is 5527.1 secs total energy = -496.14267206 Ry Harris-Foulkes estimate = -17741.92596704 Ry estimated scf accuracy < 141848.61029925 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 25.7 negative rho (up, down): 6.351E+01 0.000E+00 total cpu time spent up to now is 5800.5 secs total energy = 1923.25388631 Ry Harris-Foulkes estimate = -18411.93759600 Ry estimated scf accuracy < 142772.11924901 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 4 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: 5 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 38.7 negative rho (up, down): 6.217E+01 0.000E+00 total cpu time spent up to now is 6116.7 secs total energy = 870.90685430 Ry Harris-Foulkes estimate = -25838.98940804 Ry estimated scf accuracy < 151335.19571374 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 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: 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: 3 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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 c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 4.704E+01 0.000E+00 total cpu time spent up to now is 6333.9 secs total energy = 922.18307818 Ry Harris-Foulkes estimate = -25430.00118180 Ry estimated scf accuracy < 150992.32617680 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 16.9 negative rho (up, down): 9.548E+01 0.000E+00 total cpu time spent up to now is 6529.4 secs total energy = 6476.07878715 Ry Harris-Foulkes estimate = -20058.69594115 Ry estimated scf accuracy < 144828.37979786 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 37.2 negative rho (up, down): 3.863E+01 0.000E+00 total cpu time spent up to now is 6892.6 secs total energy = -2054.25319013 Ry Harris-Foulkes estimate = -37325.43289227 Ry estimated scf accuracy < 164493.73634310 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 22.2 negative rho (up, down): 1.648E+00 0.000E+00 total cpu time spent up to now is 7134.5 secs total energy = -203.55871361 Ry Harris-Foulkes estimate = -17025.08785785 Ry estimated scf accuracy < 141095.04476380 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 11.8 negative rho (up, down): 1.972E+01 0.000E+00 total cpu time spent up to now is 7257.4 secs total energy = 156.02228865 Ry Harris-Foulkes estimate = -2675.74511113 Ry estimated scf accuracy < 123485.54220154 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 10.7 negative rho (up, down): 4.212E+00 0.000E+00 total cpu time spent up to now is 7387.7 secs total energy = -439.11312632 Ry Harris-Foulkes estimate = -9692.20750842 Ry estimated scf accuracy < 132826.58538044 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 8.0 negative rho (up, down): 4.763E+01 0.000E+00 total cpu time spent up to now is 7475.3 secs total energy = -231.36504608 Ry Harris-Foulkes estimate = -3446.60553590 Ry estimated scf accuracy < 124729.67911686 Ry iteration # 68 ecut= 47.00 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 21.4 negative rho (up, down): 7.849E+01 0.000E+00 total cpu time spent up to now is 7726.6 secs total energy = 2774.18603360 Ry Harris-Foulkes estimate = -19283.91146427 Ry estimated scf accuracy < 144762.87327088 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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 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: 1 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: 3 eigenvalues not converged c_bands: 1 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: 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 39.9 negative rho (up, down): 2.852E+01 0.000E+00 total cpu time spent up to now is 8098.8 secs total energy = -3026.79736364 Ry Harris-Foulkes estimate = -31009.97728977 Ry estimated scf accuracy < 157131.31842826 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 16.4 negative rho (up, down): 2.631E+01 0.000E+00 total cpu time spent up to now is 8281.7 secs total energy = -773.83136918 Ry Harris-Foulkes estimate = -12932.89562730 Ry estimated scf accuracy < 136410.86417449 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 16.2 negative rho (up, down): 5.279E+01 0.000E+00 total cpu time spent up to now is 8453.8 secs total energy = 667.04887005 Ry Harris-Foulkes estimate = -12008.73170434 Ry estimated scf accuracy < 135591.33425046 Ry iteration # 72 ecut= 47.00 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 ethr = 2.06E-04, avg # of iterations = 21.9 negative rho (up, down): 8.871E+00 0.000E+00 total cpu time spent up to now is 8698.3 secs total energy = -1671.92902661 Ry Harris-Foulkes estimate = -21508.43753965 Ry estimated scf accuracy < 146713.23996220 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 11.1 negative rho (up, down): 3.916E+01 0.000E+00 total cpu time spent up to now is 8832.4 secs total energy = -2079.29726719 Ry Harris-Foulkes estimate = -5323.69668684 Ry estimated scf accuracy < 127154.18393221 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 17.7 negative rho (up, down): 9.316E+01 0.000E+00 total cpu time spent up to now is 9018.9 secs total energy = 3581.09259571 Ry Harris-Foulkes estimate = -16479.10003425 Ry estimated scf accuracy < 141051.09186070 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 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 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: 5 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 41.1 negative rho (up, down): 5.148E+01 0.000E+00 total cpu time spent up to now is 9390.9 secs total energy = -1859.78088363 Ry Harris-Foulkes estimate = -36164.05838376 Ry estimated scf accuracy < 163066.18687263 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 26.3 negative rho (up, down): 8.161E+01 0.000E+00 total cpu time spent up to now is 9671.9 secs total energy = 2164.88819979 Ry Harris-Foulkes estimate = -21334.44106963 Ry estimated scf accuracy < 146137.26537994 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 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: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 40.6 negative rho (up, down): 5.093E+01 0.000E+00 total cpu time spent up to now is 10059.9 secs total energy = -193.11782426 Ry Harris-Foulkes estimate = -32428.31044195 Ry estimated scf accuracy < 158805.93780679 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged 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: 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: 3 eigenvalues not converged c_bands: 3 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 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 ethr = 2.06E-04, avg # of iterations = 20.7 negative rho (up, down): 5.253E+00 0.000E+00 total cpu time spent up to now is 10335.2 secs total energy = -477.29008626 Ry Harris-Foulkes estimate = -21224.22515393 Ry estimated scf accuracy < 146181.16543570 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 11.9 negative rho (up, down): 6.173E+01 0.000E+00 total cpu time spent up to now is 10486.3 secs total energy = 138.84131814 Ry Harris-Foulkes estimate = -4210.71589494 Ry estimated scf accuracy < 125529.52592002 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 3 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 18.5 negative rho (up, down): 5.654E+01 0.000E+00 total cpu time spent up to now is 10725.2 secs total energy = 879.50917013 Ry Harris-Foulkes estimate = -25009.88416939 Ry estimated scf accuracy < 150609.24966977 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 3.588E+01 0.000E+00 total cpu time spent up to now is 10934.2 secs total energy = 321.57874340 Ry Harris-Foulkes estimate = -23297.10174573 Ry estimated scf accuracy < 148549.78557084 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged 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: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.2 negative rho (up, down): 7.067E+01 0.000E+00 total cpu time spent up to now is 11156.8 secs total energy = 2614.74301291 Ry Harris-Foulkes estimate = -15934.20076055 Ry estimated scf accuracy < 140008.09726004 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 27.3 negative rho (up, down): 5.959E+01 0.000E+00 total cpu time spent up to now is 11460.2 secs total energy = 909.14331496 Ry Harris-Foulkes estimate = -28449.98599190 Ry estimated scf accuracy < 154312.15272276 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 23.3 negative rho (up, down): 2.897E+01 0.000E+00 total cpu time spent up to now is 11721.9 secs total energy = 677.87191022 Ry Harris-Foulkes estimate = -24634.44269299 Ry estimated scf accuracy < 149968.86770618 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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 ethr = 2.06E-04, avg # of iterations = 19.7 negative rho (up, down): 5.025E+01 0.000E+00 total cpu time spent up to now is 11953.9 secs total energy = 1244.78320331 Ry Harris-Foulkes estimate = -13376.73520082 Ry estimated scf accuracy < 136945.49657264 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged 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: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 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 c_bands: 3 eigenvalues not converged c_bands: 3 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 c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 19.9 negative rho (up, down): 1.846E+01 0.000E+00 total cpu time spent up to now is 12200.4 secs total energy = -299.48457918 Ry Harris-Foulkes estimate = -20870.70324956 Ry estimated scf accuracy < 145871.98385140 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 16.1 negative rho (up, down): 4.976E+01 0.000E+00 total cpu time spent up to now is 12392.7 secs total energy = 1415.53915320 Ry Harris-Foulkes estimate = -9435.57072402 Ry estimated scf accuracy < 132240.51079531 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 19.1 negative rho (up, down): 4.762E+01 0.000E+00 total cpu time spent up to now is 12609.3 secs total energy = 834.34320371 Ry Harris-Foulkes estimate = -20501.08137620 Ry estimated scf accuracy < 145690.11982040 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 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: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 21.2 negative rho (up, down): 3.698E+01 0.000E+00 total cpu time spent up to now is 12846.7 secs total energy = 134.19947127 Ry Harris-Foulkes estimate = -19952.59450550 Ry estimated scf accuracy < 144753.28937660 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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: 1 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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 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: 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: 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: 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: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 19.2 negative rho (up, down): 4.837E+01 0.000E+00 total cpu time spent up to now is 13034.2 secs total energy = 708.88040096 Ry Harris-Foulkes estimate = -16062.45952446 Ry estimated scf accuracy < 140262.82167270 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 18.6 negative rho (up, down): 5.200E+01 0.000E+00 total cpu time spent up to now is 13222.1 secs total energy = 1079.41111278 Ry Harris-Foulkes estimate = -20111.24317212 Ry estimated scf accuracy < 145060.77552878 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 2.833E+01 0.000E+00 total cpu time spent up to now is 13450.6 secs total energy = -10.48585231 Ry Harris-Foulkes estimate = -21447.43301936 Ry estimated scf accuracy < 146583.54401883 Ry iteration # 93 ecut= 47.00 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: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 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: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 21.3 negative rho (up, down): 4.571E+01 0.000E+00 total cpu time spent up to now is 13664.1 secs total energy = 515.80303838 Ry Harris-Foulkes estimate = -12951.01723293 Ry estimated scf accuracy < 136654.33285487 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 13.0 negative rho (up, down): 4.474E+01 0.000E+00 total cpu time spent up to now is 13847.2 secs total energy = 304.46476443 Ry Harris-Foulkes estimate = -19089.65127147 Ry estimated scf accuracy < 143926.44115588 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 4 eigenvalues not converged c_bands: 4 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: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 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: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 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 c_bands: 3 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: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged 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: 3 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 4.187E+01 0.000E+00 total cpu time spent up to now is 14073.3 secs total energy = 572.42184085 Ry Harris-Foulkes estimate = -18844.85162892 Ry estimated scf accuracy < 143610.82406831 Ry iteration # 96 ecut= 47.00 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: 3 eigenvalues not converged c_bands: 3 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: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 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: 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 6.190E+01 0.000E+00 total cpu time spent up to now is 14307.2 secs total energy = 1338.25460315 Ry Harris-Foulkes estimate = -17754.05669830 Ry estimated scf accuracy < 142337.01872050 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 2.06E-04, avg # of iterations = 20.2 negative rho (up, down): 4.318E+01 0.000E+00 total cpu time spent up to now is 14563.0 secs total energy = 326.37253261 Ry Harris-Foulkes estimate = -25049.11217723 Ry estimated scf accuracy < 150779.83237368 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 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: 4 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: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged 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: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 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: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 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 = 2.06E-04, avg # of iterations = 20.5 negative rho (up, down): 4.543E+01 0.000E+00 total cpu time spent up to now is 14810.0 secs total energy = 467.87639182 Ry Harris-Foulkes estimate = -18380.00578138 Ry estimated scf accuracy < 142975.56133284 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 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: 1 eigenvalues not converged c_bands: 1 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 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: 2 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: 2 eigenvalues not converged c_bands: 1 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 ethr = 2.06E-04, avg # of iterations = 20.0 negative rho (up, down): 4.883E+01 0.000E+00 total cpu time spent up to now is 15044.4 secs total energy = 806.87807466 Ry Harris-Foulkes estimate = -19129.90142501 Ry estimated scf accuracy < 143876.12462643 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 18.2 negative rho (up, down): 4.180E+01 0.000E+00 total cpu time spent up to now is 15267.6 secs total energy = 583.95968163 Ry Harris-Foulkes estimate = -20366.91695346 Ry estimated scf accuracy < 145310.02931938 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl2C3O4.save init_run : 31.26s CPU 17.25s WALL ( 1 calls) electrons : 17836.57s CPU 15248.56s WALL ( 1 calls) Called by init_run: wfcinit : 29.46s CPU 16.16s WALL ( 1 calls) potinit : 0.41s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 16546.80s CPU 14570.84s WALL ( 100 calls) sum_band : 1250.91s CPU 655.95s WALL ( 100 calls) v_of_rho : 3.28s CPU 1.72s WALL ( 101 calls) v_h : 0.22s CPU 0.12s WALL ( 101 calls) v_xc : 3.06s CPU 1.60s WALL ( 101 calls) newd : 31.24s CPU 17.71s WALL ( 101 calls) mix_rho : 2.49s CPU 1.28s WALL ( 100 calls) Called by c_bands: init_us_2 : 10.17s CPU 5.59s WALL ( 10251 calls) cegterg : 16434.29s CPU 14511.85s WALL ( 6104 calls) Called by sum_band: sum_band:bec : 114.20s CPU 57.88s WALL ( 5100 calls) addusdens : 11.44s CPU 7.74s WALL ( 100 calls) Called by *egterg: h_psi : 8781.55s CPU 7088.70s WALL ( 76952 calls) s_psi : 533.47s CPU 466.31s WALL ( 76952 calls) g_psi : 10.70s CPU 10.49s WALL ( 70797 calls) cdiaghg : 5243.78s CPU 5175.62s WALL ( 76901 calls) cegterg:over : 776.30s CPU 775.04s WALL ( 70797 calls) cegterg:upda : 529.44s CPU 497.63s WALL ( 70797 calls) cegterg:last : 313.55s CPU 312.07s WALL ( 15101 calls) cdiaghg:chol : 217.76s CPU 219.23s WALL ( 76901 calls) cdiaghg:inve : 180.28s CPU 178.74s WALL ( 76901 calls) cdiaghg:para : 381.15s CPU 384.68s WALL ( 153802 calls) Called by h_psi: h_psi:vloc : 7653.30s CPU 6103.69s WALL ( 76952 calls) h_psi:vnl : 1113.21s CPU 972.51s WALL ( 76952 calls) add_vuspsi : 546.19s CPU 470.61s WALL ( 76952 calls) General routines calbec : 711.45s CPU 575.66s WALL ( 82052 calls) fft : 9.33s CPU 4.94s WALL ( 3123 calls) ffts : 0.85s CPU 0.48s WALL ( 804 calls) fftw : 8252.50s CPU 6309.85s WALL (26509304 calls) interpolate : 2.92s CPU 1.59s WALL ( 804 calls) davcio : 0.04s CPU 0.37s WALL ( 69 calls) Parallel routines fft_scatter : 5267.46s CPU 4528.27s WALL (26513231 calls) PWSCF : 4h57m CPU 4h14m WALL This run was terminated on: 3:11:54 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=