Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 29 8 2277 1003 156 Max 51 30 9 2283 1020 161 Sum 3671 2141 619 164289 72733 11383 bravais-lattice index = 14 lattice parameter (alat) = 11.9897 a.u. unit-cell volume = 1668.8341 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.989668 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.138091 celldm(5)= -0.138091 celldm(6)= -0.138091 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138091 0.990420 0.000000 ) a(3) = ( -0.138091 -0.158680 0.977625 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.139427 0.163882 ) b(2) = ( 0.000000 1.009673 0.163882 ) b(3) = ( 0.000000 0.000000 1.022887 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2557217), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5114433), wk = 0.0156250 k( 4) = ( 0.0000000 0.2524183 0.0409705), wk = 0.0312500 k( 5) = ( 0.0000000 0.2524183 0.2966921), wk = 0.0312500 k( 6) = ( 0.0000000 0.2524183 -0.4704729), wk = 0.0312500 k( 7) = ( 0.0000000 0.2524183 -0.2147512), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5048366 -0.0819409), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5048366 0.1737807), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5048366 -0.5933842), wk = 0.0156250 k( 11) = ( 0.2500000 0.0348566 0.0409705), wk = 0.0312500 k( 12) = ( 0.2500000 0.0348566 0.2966921), wk = 0.0312500 k( 13) = ( 0.2500000 0.0348566 -0.4704729), wk = 0.0312500 k( 14) = ( 0.2500000 0.0348566 -0.2147512), wk = 0.0312500 k( 15) = ( 0.2500000 0.2872749 0.0819409), wk = 0.0312500 k( 16) = ( 0.2500000 0.2872749 0.3376626), wk = 0.0312500 k( 17) = ( 0.2500000 0.2872749 -0.4295024), wk = 0.0312500 k( 18) = ( 0.2500000 0.2872749 -0.1737807), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4699799 -0.0409705), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4699799 0.2147512), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4699799 -0.5524138), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4699799 -0.2966921), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2175616 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2175616 0.2557217), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2175616 -0.5114433), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2175616 -0.2557217), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0697133 -0.0819409), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0697133 0.1737807), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0697133 -0.5933842), wk = 0.0156250 k( 30) = ( -0.5000000 0.1827050 -0.0409705), wk = 0.0312500 k( 31) = ( -0.5000000 0.1827050 0.2147512), wk = 0.0312500 k( 32) = ( -0.5000000 0.1827050 -0.5524138), wk = 0.0312500 k( 33) = ( -0.5000000 0.1827050 -0.2966921), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5745498 -0.1638818), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5745498 0.0918398), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5745498 -0.6753251), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 164289 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 72733 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 264, 144) NL pseudopotentials 0.65 Mb ( 132, 322) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2283) G-vector shells 0.01 Mb ( 1960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 264, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.42 Mb ( 322, 2, 144) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 119.98788, renormalised to 120.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 38.1 secs total energy = -919.18612733 Ry Harris-Foulkes estimate = -922.18051607 Ry estimated scf accuracy < 3.81075263 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 4.5 total cpu time spent up to now is 74.7 secs total energy = -907.64005996 Ry Harris-Foulkes estimate = -925.63604972 Ry estimated scf accuracy < 1920.41573908 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 115.0 secs total energy = -859.19814024 Ry Harris-Foulkes estimate = -932.03217098 Ry estimated scf accuracy < 62309.53109801 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 4.0 negative rho (up, down): 5.363E-05 0.000E+00 total cpu time spent up to now is 152.6 secs total energy = -865.68245663 Ry Harris-Foulkes estimate = -953.87186301 Ry estimated scf accuracy < 93015.28528223 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 9.0 total cpu time spent up to now is 188.0 secs total energy = -921.24250534 Ry Harris-Foulkes estimate = -921.29807732 Ry estimated scf accuracy < 3.57593931 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 4.0 total cpu time spent up to now is 213.8 secs total energy = -919.97167906 Ry Harris-Foulkes estimate = -921.87028863 Ry estimated scf accuracy < 342.94071848 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 238.8 secs total energy = -921.43697248 Ry Harris-Foulkes estimate = -921.46334043 Ry estimated scf accuracy < 4.69840211 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 1.0 total cpu time spent up to now is 258.0 secs total energy = -921.41608496 Ry Harris-Foulkes estimate = -921.46507501 Ry estimated scf accuracy < 3.29930456 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 277.2 secs total energy = -921.40786202 Ry Harris-Foulkes estimate = -921.42723339 Ry estimated scf accuracy < 3.43576261 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 298.8 secs total energy = -921.31921534 Ry Harris-Foulkes estimate = -921.49385267 Ry estimated scf accuracy < 12.84298380 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 319.7 secs total energy = -921.40344371 Ry Harris-Foulkes estimate = -921.41354844 Ry estimated scf accuracy < 3.47873213 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 338.9 secs total energy = -920.29444894 Ry Harris-Foulkes estimate = -921.42280128 Ry estimated scf accuracy < 4.15401118 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 5.0 negative rho (up, down): 1.559E-03 0.000E+00 total cpu time spent up to now is 379.3 secs total energy = -805.85489362 Ry Harris-Foulkes estimate = -1128.18580524 Ry estimated scf accuracy < 169744.40993930 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 5.6 total cpu time spent up to now is 413.6 secs total energy = -921.20207129 Ry Harris-Foulkes estimate = -920.86913003 Ry estimated scf accuracy < 5.10888957 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 1.0 total cpu time spent up to now is 432.9 secs total energy = -921.37236579 Ry Harris-Foulkes estimate = -921.25009878 Ry estimated scf accuracy < 2.48991329 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 461.3 secs total energy = -914.12850234 Ry Harris-Foulkes estimate = -922.77920318 Ry estimated scf accuracy < 4904.88995921 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 3.4 total cpu time spent up to now is 488.2 secs total energy = -921.36995538 Ry Harris-Foulkes estimate = -921.37228425 Ry estimated scf accuracy < 5.61387108 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 507.4 secs total energy = -921.40109329 Ry Harris-Foulkes estimate = -921.39854512 Ry estimated scf accuracy < 2.56767764 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 526.6 secs total energy = -921.40358614 Ry Harris-Foulkes estimate = -921.40462916 Ry estimated scf accuracy < 2.50219865 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-03, avg # of iterations = 1.0 total cpu time spent up to now is 545.9 secs total energy = -921.40169201 Ry Harris-Foulkes estimate = -921.40556793 Ry estimated scf accuracy < 2.45329020 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 1.0 total cpu time spent up to now is 565.3 secs total energy = -921.38901378 Ry Harris-Foulkes estimate = -921.41652583 Ry estimated scf accuracy < 3.33221770 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 1.0 negative rho (up, down): 3.814E-02 0.000E+00 total cpu time spent up to now is 584.5 secs total energy = -920.65242716 Ry Harris-Foulkes estimate = -921.40102894 Ry estimated scf accuracy < 1.99428681 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 5.0 negative rho (up, down): 2.306E-03 0.000E+00 total cpu time spent up to now is 624.0 secs total energy = -809.62281322 Ry Harris-Foulkes estimate = -1202.61634495 Ry estimated scf accuracy < 168985.42337201 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 8.0 total cpu time spent up to now is 663.1 secs total energy = -921.19797182 Ry Harris-Foulkes estimate = -920.90218064 Ry estimated scf accuracy < 2.20486605 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 1.0 total cpu time spent up to now is 682.5 secs total energy = -921.36601494 Ry Harris-Foulkes estimate = -921.24041960 Ry estimated scf accuracy < 1.20752929 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 703.9 secs total energy = -921.33094439 Ry Harris-Foulkes estimate = -921.42234461 Ry estimated scf accuracy < 7.28655475 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 725.9 secs total energy = -921.33974695 Ry Harris-Foulkes estimate = -921.43926810 Ry estimated scf accuracy < 6.28352758 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 747.6 secs total energy = -921.36548453 Ry Harris-Foulkes estimate = -921.41008710 Ry estimated scf accuracy < 2.94571119 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 770.7 secs total energy = -921.27444745 Ry Harris-Foulkes estimate = -921.48642184 Ry estimated scf accuracy < 11.54298169 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 793.3 secs total energy = -921.28472781 Ry Harris-Foulkes estimate = -921.47806446 Ry estimated scf accuracy < 11.32430230 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.0 total cpu time spent up to now is 815.6 secs total energy = -921.30882885 Ry Harris-Foulkes estimate = -921.44533963 Ry estimated scf accuracy < 6.58787814 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 3.1 negative rho (up, down): 6.375E-03 0.000E+00 total cpu time spent up to now is 841.4 secs total energy = -919.60684694 Ry Harris-Foulkes estimate = -921.98919273 Ry estimated scf accuracy < 180.64898050 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 2.363E-03 0.000E+00 total cpu time spent up to now is 882.7 secs total energy = -809.19682929 Ry Harris-Foulkes estimate = -1180.39794358 Ry estimated scf accuracy < 172429.92040769 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 6.2 negative rho (up, down): 5.078E-04 0.000E+00 total cpu time spent up to now is 924.0 secs total energy = -859.25017518 Ry Harris-Foulkes estimate = -979.20954055 Ry estimated scf accuracy < 101222.59406866 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 8.011E-04 0.000E+00 total cpu time spent up to now is 964.4 secs total energy = -831.65149617 Ry Harris-Foulkes estimate = -1014.10612727 Ry estimated scf accuracy < 144822.18305993 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.1 negative rho (up, down): 4.260E-06 0.000E+00 total cpu time spent up to now is 1008.8 secs total energy = -893.53964692 Ry Harris-Foulkes estimate = -934.89509689 Ry estimated scf accuracy < 45457.55541880 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 2.724E-02 0.000E+00 total cpu time spent up to now is 1050.9 secs total energy = -847.22399162 Ry Harris-Foulkes estimate = -955.42351647 Ry estimated scf accuracy < 114701.40479109 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 6.650E-03 0.000E+00 total cpu time spent up to now is 1090.0 secs total energy = -817.37437681 Ry Harris-Foulkes estimate = -1159.00314997 Ry estimated scf accuracy < 160345.75258384 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 1.080E-01 0.000E+00 total cpu time spent up to now is 1125.8 secs total energy = -817.14673143 Ry Harris-Foulkes estimate = -1092.36538597 Ry estimated scf accuracy < 163127.69385752 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.0 negative rho (up, down): 1.215E+01 0.000E+00 total cpu time spent up to now is 1162.0 secs total energy = -999.09637413 Ry Harris-Foulkes estimate = -1222.10551275 Ry estimated scf accuracy < 164322.30129676 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 1.639E+02 0.000E+00 total cpu time spent up to now is 1207.9 secs total energy = 6745.29056964 Ry Harris-Foulkes estimate = -6411.38598416 Ry estimated scf accuracy < 189494.10167244 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 12.1 negative rho (up, down): 3.573E+01 0.000E+00 total cpu time spent up to now is 1279.9 secs total energy = -8975.26141602 Ry Harris-Foulkes estimate = -62223.94809265 Ry estimated scf accuracy < 254046.15163342 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 11.0 negative rho (up, down): 5.736E+01 0.000E+00 total cpu time spent up to now is 1354.5 secs total energy = -1489.59649470 Ry Harris-Foulkes estimate = -16279.00490569 Ry estimated scf accuracy < 201046.57730968 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.1 negative rho (up, down): 8.144E+01 0.000E+00 total cpu time spent up to now is 1419.6 secs total energy = -2396.70049644 Ry Harris-Foulkes estimate = -24218.09712187 Ry estimated scf accuracy < 211013.03931122 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.2 negative rho (up, down): 1.085E+02 0.000E+00 total cpu time spent up to now is 1485.6 secs total energy = 10.27558790 Ry Harris-Foulkes estimate = -32671.62535445 Ry estimated scf accuracy < 221150.95061568 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.3 negative rho (up, down): 1.016E+02 0.000E+00 total cpu time spent up to now is 1554.5 secs total energy = -3727.08944564 Ry Harris-Foulkes estimate = -43013.71012682 Ry estimated scf accuracy < 231655.55122626 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.0 negative rho (up, down): 7.943E+01 0.000E+00 total cpu time spent up to now is 1625.7 secs total energy = -3296.72597962 Ry Harris-Foulkes estimate = -40181.54846115 Ry estimated scf accuracy < 229414.89193356 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 13.6 negative rho (up, down): 7.824E+01 0.000E+00 total cpu time spent up to now is 1702.2 secs total energy = -1091.42574449 Ry Harris-Foulkes estimate = -32493.67167632 Ry estimated scf accuracy < 220421.28932264 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.1 negative rho (up, down): 1.507E+02 0.000E+00 total cpu time spent up to now is 1769.3 secs total energy = 5278.86524657 Ry Harris-Foulkes estimate = -32184.96901829 Ry estimated scf accuracy < 220150.51555293 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 14.5 negative rho (up, down): 1.363E+02 0.000E+00 total cpu time spent up to now is 1859.3 secs total energy = 3227.69818848 Ry Harris-Foulkes estimate = -58206.25782258 Ry estimated scf accuracy < 249532.59829169 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 12.9 negative rho (up, down): 9.036E+00 0.000E+00 total cpu time spent up to now is 1938.9 secs total energy = -1782.33321694 Ry Harris-Foulkes estimate = -53751.00526092 Ry estimated scf accuracy < 243856.90505682 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 10.4 negative rho (up, down): 6.582E+01 0.000E+00 total cpu time spent up to now is 2011.7 secs total energy = -5648.53143119 Ry Harris-Foulkes estimate = -6919.25588546 Ry estimated scf accuracy < 189356.20933773 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 10.0 negative rho (up, down): 7.311E+01 0.000E+00 total cpu time spent up to now is 2082.0 secs total energy = 1403.93307069 Ry Harris-Foulkes estimate = -28941.43091573 Ry estimated scf accuracy < 214951.46080410 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.0 negative rho (up, down): 9.106E+01 0.000E+00 total cpu time spent up to now is 2150.2 secs total energy = 3284.73833707 Ry Harris-Foulkes estimate = -31448.81098577 Ry estimated scf accuracy < 217960.36455809 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.5 negative rho (up, down): 2.710E+01 0.000E+00 total cpu time spent up to now is 2220.3 secs total energy = -1007.63282020 Ry Harris-Foulkes estimate = -37819.14717513 Ry estimated scf accuracy < 225875.24464350 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.1 negative rho (up, down): 8.552E+01 0.000E+00 total cpu time spent up to now is 2288.4 secs total energy = 3536.01994565 Ry Harris-Foulkes estimate = -14475.01506922 Ry estimated scf accuracy < 198309.25803174 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.3 negative rho (up, down): 7.745E+01 0.000E+00 total cpu time spent up to now is 2358.3 secs total energy = 1614.15374539 Ry Harris-Foulkes estimate = -34807.67214022 Ry estimated scf accuracy < 223021.52882920 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 12.1 negative rho (up, down): 1.541E+02 0.000E+00 total cpu time spent up to now is 2432.6 secs total energy = 9930.76881087 Ry Harris-Foulkes estimate = -32693.70087384 Ry estimated scf accuracy < 220303.81302424 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 16.9 negative rho (up, down): 5.364E+01 0.000E+00 total cpu time spent up to now is 2529.2 secs total energy = -3285.54849761 Ry Harris-Foulkes estimate = -59967.13898384 Ry estimated scf accuracy < 250947.42607031 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.1 negative rho (up, down): 4.483E+01 0.000E+00 total cpu time spent up to now is 2603.5 secs total energy = -575.05662448 Ry Harris-Foulkes estimate = -23521.11229831 Ry estimated scf accuracy < 209729.00432521 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.1 negative rho (up, down): 2.994E+01 0.000E+00 total cpu time spent up to now is 2666.1 secs total energy = -792.30189520 Ry Harris-Foulkes estimate = -19979.31166192 Ry estimated scf accuracy < 205961.50270427 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 6.3 negative rho (up, down): 8.314E+01 0.000E+00 total cpu time spent up to now is 2718.7 secs total energy = 1469.72334982 Ry Harris-Foulkes estimate = -14601.52599509 Ry estimated scf accuracy < 199429.93039598 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 7.029E+01 0.000E+00 total cpu time spent up to now is 2786.6 secs total energy = 667.10792258 Ry Harris-Foulkes estimate = -33512.37057111 Ry estimated scf accuracy < 221892.37986384 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 5.200E+01 0.000E+00 total cpu time spent up to now is 2855.0 secs total energy = 113.26081960 Ry Harris-Foulkes estimate = -29081.02242445 Ry estimated scf accuracy < 216607.27189538 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 10.3 negative rho (up, down): 1.159E+02 0.000E+00 total cpu time spent up to now is 2929.8 secs total energy = 5065.76078690 Ry Harris-Foulkes estimate = -22532.37612450 Ry estimated scf accuracy < 208832.72629933 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.5 negative rho (up, down): 6.852E+01 0.000E+00 total cpu time spent up to now is 3000.4 secs total energy = -216.03295776 Ry Harris-Foulkes estimate = -45745.73433867 Ry estimated scf accuracy < 235278.09467453 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 8.251E+01 0.000E+00 total cpu time spent up to now is 3071.8 secs total energy = 2434.71958067 Ry Harris-Foulkes estimate = -28613.72365121 Ry estimated scf accuracy < 215955.79283356 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 9.170E+00 0.000E+00 total cpu time spent up to now is 3140.3 secs total energy = -777.91127406 Ry Harris-Foulkes estimate = -33621.86383278 Ry estimated scf accuracy < 221825.97459428 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.0 negative rho (up, down): 5.571E+01 0.000E+00 total cpu time spent up to now is 3209.2 secs total energy = 34.57157638 Ry Harris-Foulkes estimate = -6603.85482703 Ry estimated scf accuracy < 189035.82250915 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 8.430E+01 0.000E+00 total cpu time spent up to now is 3270.5 secs total energy = 2639.34472602 Ry Harris-Foulkes estimate = -23936.84882210 Ry estimated scf accuracy < 210625.58029913 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 7.679E+01 0.000E+00 total cpu time spent up to now is 3336.2 secs total energy = 868.80383168 Ry Harris-Foulkes estimate = -34045.98382273 Ry estimated scf accuracy < 222430.38045404 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.1 negative rho (up, down): 6.632E+01 0.000E+00 total cpu time spent up to now is 3403.7 secs total energy = 1596.14546610 Ry Harris-Foulkes estimate = -31738.90886823 Ry estimated scf accuracy < 219615.75405377 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 7.701E+01 0.000E+00 total cpu time spent up to now is 3468.9 secs total energy = 1432.75991316 Ry Harris-Foulkes estimate = -27720.38545424 Ry estimated scf accuracy < 215008.41520237 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 1.088E+02 0.000E+00 total cpu time spent up to now is 3534.9 secs total energy = 3281.75121639 Ry Harris-Foulkes estimate = -31572.72619722 Ry estimated scf accuracy < 219533.29472994 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 10.5 negative rho (up, down): 3.356E+01 0.000E+00 total cpu time spent up to now is 3611.8 secs total energy = -2203.89994624 Ry Harris-Foulkes estimate = -42912.40196189 Ry estimated scf accuracy < 232481.60391977 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.2 negative rho (up, down): 6.657E+01 0.000E+00 total cpu time spent up to now is 3678.3 secs total energy = 1569.41682682 Ry Harris-Foulkes estimate = -16053.19730305 Ry estimated scf accuracy < 200871.61300348 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.1 negative rho (up, down): 6.819E+01 0.000E+00 total cpu time spent up to now is 3741.0 secs total energy = 1020.87787166 Ry Harris-Foulkes estimate = -27807.15926285 Ry estimated scf accuracy < 215092.94141595 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.2 negative rho (up, down): 8.981E+01 0.000E+00 total cpu time spent up to now is 3812.4 secs total energy = 2348.96910107 Ry Harris-Foulkes estimate = -28288.28152885 Ry estimated scf accuracy < 215693.79637814 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 8.158E+01 0.000E+00 total cpu time spent up to now is 3878.0 secs total energy = 1518.61464887 Ry Harris-Foulkes estimate = -36292.31217568 Ry estimated scf accuracy < 224784.09016370 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.2 negative rho (up, down): 5.856E+01 0.000E+00 total cpu time spent up to now is 3944.9 secs total energy = 1269.15293832 Ry Harris-Foulkes estimate = -33446.07237996 Ry estimated scf accuracy < 221479.60009787 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 7.572E+01 0.000E+00 total cpu time spent up to now is 4010.7 secs total energy = 2025.34845975 Ry Harris-Foulkes estimate = -25125.11598345 Ry estimated scf accuracy < 211895.57978961 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.6 negative rho (up, down): 6.452E+01 0.000E+00 total cpu time spent up to now is 4079.9 secs total energy = 1207.38074963 Ry Harris-Foulkes estimate = -31226.89499623 Ry estimated scf accuracy < 219056.01035831 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.3 negative rho (up, down): 6.346E+01 0.000E+00 total cpu time spent up to now is 4145.6 secs total energy = 1543.97284898 Ry Harris-Foulkes estimate = -27120.32961268 Ry estimated scf accuracy < 214289.84646893 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.2 negative rho (up, down): 3.409E+01 0.000E+00 total cpu time spent up to now is 4210.5 secs total energy = -148.05226777 Ry Harris-Foulkes estimate = -26694.48407817 Ry estimated scf accuracy < 213873.43509240 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.4 negative rho (up, down): 7.905E+01 0.000E+00 total cpu time spent up to now is 4278.3 secs total energy = 2181.77287655 Ry Harris-Foulkes estimate = -16078.95400706 Ry estimated scf accuracy < 201312.77498311 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 8.064E+01 0.000E+00 total cpu time spent up to now is 4345.4 secs total energy = 2016.42551680 Ry Harris-Foulkes estimate = -32284.55578839 Ry estimated scf accuracy < 220350.88499123 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 6.426E+01 0.000E+00 total cpu time spent up to now is 4412.7 secs total energy = 602.49583595 Ry Harris-Foulkes estimate = -32820.95463915 Ry estimated scf accuracy < 220888.73739534 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.7 negative rho (up, down): 5.146E+01 0.000E+00 total cpu time spent up to now is 4481.6 secs total energy = 1062.01481685 Ry Harris-Foulkes estimate = -27073.88456982 Ry estimated scf accuracy < 214232.81757689 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.4 negative rho (up, down): 6.428E+01 0.000E+00 total cpu time spent up to now is 4547.4 secs total energy = 1472.61877962 Ry Harris-Foulkes estimate = -22427.86868609 Ry estimated scf accuracy < 208851.45456480 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 7.582E+01 0.000E+00 total cpu time spent up to now is 4611.0 secs total energy = 1530.92350526 Ry Harris-Foulkes estimate = -26876.54341595 Ry estimated scf accuracy < 214096.30610430 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.4 negative rho (up, down): 5.731E+01 0.000E+00 total cpu time spent up to now is 4680.8 secs total energy = 179.28400198 Ry Harris-Foulkes estimate = -30988.39447705 Ry estimated scf accuracy < 218876.66891466 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.3 negative rho (up, down): 6.935E+01 0.000E+00 total cpu time spent up to now is 4743.2 secs total energy = 1436.96827681 Ry Harris-Foulkes estimate = -24476.64977279 Ry estimated scf accuracy < 211311.38303476 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.7 negative rho (up, down): 7.030E+01 0.000E+00 total cpu time spent up to now is 4812.3 secs total energy = 1124.75523582 Ry Harris-Foulkes estimate = -28708.38657167 Ry estimated scf accuracy < 216260.81939571 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 7.3 negative rho (up, down): 8.925E+01 0.000E+00 total cpu time spent up to now is 4877.9 secs total energy = 2082.06503430 Ry Harris-Foulkes estimate = -29014.27542625 Ry estimated scf accuracy < 216607.84053453 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 6.728E+01 0.000E+00 total cpu time spent up to now is 4945.0 secs total energy = 611.00627500 Ry Harris-Foulkes estimate = -35890.72382575 Ry estimated scf accuracy < 224537.56453195 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 5.467E+01 0.000E+00 total cpu time spent up to now is 5013.8 secs total energy = 529.88367619 Ry Harris-Foulkes estimate = -28141.34286866 Ry estimated scf accuracy < 215457.97357289 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.9 negative rho (up, down): 7.509E+01 0.000E+00 total cpu time spent up to now is 5087.6 secs total energy = 1627.66797546 Ry Harris-Foulkes estimate = -23652.05334052 Ry estimated scf accuracy < 210265.81709714 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.0 negative rho (up, down): 8.240E+01 0.000E+00 total cpu time spent up to now is 5157.5 secs total energy = 1698.27028281 Ry Harris-Foulkes estimate = -30848.57713010 Ry estimated scf accuracy < 218656.55738080 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 8.1 negative rho (up, down): 6.464E+01 0.000E+00 total cpu time spent up to now is 5226.6 secs total energy = 949.12030568 Ry Harris-Foulkes estimate = -33524.31968113 Ry estimated scf accuracy < 221710.46734578 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 9.7 negative rho (up, down): 5.781E+01 0.000E+00 total cpu time spent up to now is 5300.9 secs total energy = 1224.37682682 Ry Harris-Foulkes estimate = -27262.44827417 Ry estimated scf accuracy < 214438.43437150 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl6TeO6.save init_run : 19.05s CPU 10.34s WALL ( 1 calls) electrons : 6761.16s CPU 5285.60s WALL ( 1 calls) Called by init_run: wfcinit : 17.31s CPU 9.19s WALL ( 1 calls) potinit : 0.18s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 6012.56s CPU 4886.40s WALL ( 100 calls) sum_band : 696.49s CPU 371.87s WALL ( 100 calls) v_of_rho : 3.34s CPU 1.77s WALL ( 101 calls) v_h : 0.81s CPU 0.42s WALL ( 101 calls) v_xc : 2.54s CPU 1.35s WALL ( 101 calls) newd : 45.16s CPU 23.44s WALL ( 101 calls) mix_rho : 2.32s CPU 1.22s WALL ( 100 calls) Called by c_bands: init_us_2 : 5.28s CPU 2.81s WALL ( 7236 calls) cegterg : 5933.16s CPU 4845.04s WALL ( 3600 calls) Called by sum_band: sum_band:bec : 108.85s CPU 55.27s WALL ( 3600 calls) addusdens : 13.59s CPU 8.76s WALL ( 100 calls) Called by *egterg: h_psi : 3622.83s CPU 2701.95s WALL ( 27896 calls) s_psi : 285.86s CPU 229.14s WALL ( 27896 calls) g_psi : 4.42s CPU 3.72s WALL ( 24260 calls) cdiaghg : 1385.70s CPU 1331.67s WALL ( 27860 calls) cegterg:over : 250.02s CPU 249.23s WALL ( 24260 calls) cegterg:upda : 172.83s CPU 150.64s WALL ( 24260 calls) cegterg:last : 105.84s CPU 105.21s WALL ( 7288 calls) cdiaghg:chol : 66.94s CPU 66.77s WALL ( 27860 calls) cdiaghg:inve : 51.05s CPU 49.72s WALL ( 27860 calls) cdiaghg:para : 104.11s CPU 104.48s WALL ( 55720 calls) Called by h_psi: h_psi:vloc : 3090.34s CPU 2278.71s WALL ( 27896 calls) h_psi:vnl : 526.66s CPU 418.84s WALL ( 27896 calls) add_vuspsi : 288.72s CPU 225.02s WALL ( 27896 calls) General routines calbec : 319.95s CPU 235.66s WALL ( 31496 calls) fft : 7.10s CPU 3.87s WALL ( 3123 calls) ffts : 0.91s CPU 0.48s WALL ( 804 calls) fftw : 3465.32s CPU 2459.13s WALL (12218440 calls) interpolate : 1.73s CPU 0.93s WALL ( 804 calls) davcio : 0.01s CPU 0.20s WALL ( 54 calls) Parallel routines fft_scatter : 1979.98s CPU 1551.67s WALL (12222367 calls) PWSCF : 1h53m CPU 1h28m WALL This run was terminated on: 17:33:57 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=