Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:28:23 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 36 30 8 1595 1246 183 Max 37 31 9 1599 1268 193 Sum 2619 2223 623 114957 90575 13517 bravais-lattice index = 14 lattice parameter (alat) = 14.0001 a.u. unit-cell volume = 2221.1804 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.000075 celldm(2)= 1.000000 celldm(3)= 1.067689 celldm(4)= 0.263807 celldm(5)= 0.263807 celldm(6)= 0.608930 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.608930 0.793224 0.000000 ) a(3) = ( 0.281664 0.138864 1.020462 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.767664 -0.171553 ) b(2) = ( 0.000000 1.260678 -0.171553 ) b(3) = ( 0.000000 0.000000 0.979948 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3266495), wk = 0.0416667 k( 3) = ( 0.0000000 0.3151694 -0.0428882), wk = 0.0416667 k( 4) = ( 0.0000000 0.3151694 0.2837612), wk = 0.0416667 k( 5) = ( 0.0000000 0.3151694 -0.3695377), wk = 0.0416667 k( 6) = ( 0.0000000 -0.6303389 0.0857764), wk = 0.0208333 k( 7) = ( 0.0000000 -0.6303389 0.4124259), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1919161 -0.0428882), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1919161 0.2837612), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1919161 -0.3695377), wk = 0.0416667 k( 11) = ( 0.2500000 0.1232534 -0.0857764), wk = 0.0416667 k( 12) = ( 0.2500000 0.1232534 0.2408730), wk = 0.0416667 k( 13) = ( 0.2500000 0.1232534 -0.4124259), wk = 0.0416667 k( 14) = ( 0.2500000 -0.8222550 0.0428882), wk = 0.0416667 k( 15) = ( 0.2500000 -0.8222550 0.3695377), wk = 0.0416667 k( 16) = ( 0.2500000 -0.8222550 -0.2837612), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5070855 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5070855 0.3266495), wk = 0.0416667 k( 19) = ( 0.2500000 -0.5070855 -0.3266495), wk = 0.0416667 k( 20) = ( -0.5000000 0.3838321 0.0857764), wk = 0.0208333 k( 21) = ( -0.5000000 0.3838321 0.4124259), wk = 0.0416667 k( 22) = ( -0.5000000 0.6990016 0.0428882), wk = 0.0416667 k( 23) = ( -0.5000000 0.6990016 0.3695377), wk = 0.0416667 k( 24) = ( -0.5000000 0.6990016 -0.2837612), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2465067 0.1715529), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2465067 0.4982023), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 114957 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 90575 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 324, 106) NL pseudopotentials 0.84 Mb ( 162, 340) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1599) G-vector shells 0.01 Mb ( 1566) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 324, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.10 Mb ( 340, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.99076, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 6.1 total cpu time spent up to now is 40.5 secs total energy = -637.04323748 Ry Harris-Foulkes estimate = -637.12880142 Ry estimated scf accuracy < 0.12162814 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 59.0 secs total energy = -636.88231947 Ry Harris-Foulkes estimate = -637.22257175 Ry estimated scf accuracy < 5.94504105 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 4.0 total cpu time spent up to now is 78.3 secs total energy = -636.01691701 Ry Harris-Foulkes estimate = -637.50906500 Ry estimated scf accuracy < 199.84428047 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 4.0 total cpu time spent up to now is 98.4 secs total energy = -636.82611014 Ry Harris-Foulkes estimate = -637.25384631 Ry estimated scf accuracy < 35.33563748 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 114.1 secs total energy = -637.08995477 Ry Harris-Foulkes estimate = -637.10514279 Ry estimated scf accuracy < 0.19889063 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 129.3 secs total energy = -636.99321240 Ry Harris-Foulkes estimate = -637.17774082 Ry estimated scf accuracy < 12.09815150 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 144.7 secs total energy = -637.09831551 Ry Harris-Foulkes estimate = -637.10301466 Ry estimated scf accuracy < 0.10498590 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 157.8 secs total energy = -637.08087622 Ry Harris-Foulkes estimate = -637.12045309 Ry estimated scf accuracy < 2.06494122 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 170.8 secs total energy = -637.10089220 Ry Harris-Foulkes estimate = -637.10143774 Ry estimated scf accuracy < 0.04961878 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 183.7 secs total energy = -637.09897567 Ry Harris-Foulkes estimate = -637.10336278 Ry estimated scf accuracy < 0.22860393 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 2.0 total cpu time spent up to now is 196.9 secs total energy = -637.10102463 Ry Harris-Foulkes estimate = -637.10120604 Ry estimated scf accuracy < 0.02730300 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 1.2 total cpu time spent up to now is 208.8 secs total energy = -637.09886071 Ry Harris-Foulkes estimate = -637.10129047 Ry estimated scf accuracy < 0.03717412 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 222.8 secs total energy = -637.09634814 Ry Harris-Foulkes estimate = -637.10582374 Ry estimated scf accuracy < 0.31712421 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 236.0 secs total energy = -637.09897417 Ry Harris-Foulkes estimate = -637.10264601 Ry estimated scf accuracy < 0.15733223 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 248.9 secs total energy = -637.10065259 Ry Harris-Foulkes estimate = -637.10107787 Ry estimated scf accuracy < 0.00515854 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 2.1 total cpu time spent up to now is 262.2 secs total energy = -637.09892698 Ry Harris-Foulkes estimate = -637.10284526 Ry estimated scf accuracy < 0.17839531 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 275.3 secs total energy = -637.10086036 Ry Harris-Foulkes estimate = -637.10091419 Ry estimated scf accuracy < 0.00045158 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 288.4 secs total energy = -637.10073259 Ry Harris-Foulkes estimate = -637.10105551 Ry estimated scf accuracy < 0.01535980 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-07, avg # of iterations = 2.0 total cpu time spent up to now is 302.3 secs total energy = -637.10088309 Ry Harris-Foulkes estimate = -637.10089844 Ry estimated scf accuracy < 0.00033084 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 315.8 secs total energy = -637.10069437 Ry Harris-Foulkes estimate = -637.10102907 Ry estimated scf accuracy < 0.01225321 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 331.9 secs total energy = -637.09986926 Ry Harris-Foulkes estimate = -637.10192244 Ry estimated scf accuracy < 0.09285808 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 3.0 total cpu time spent up to now is 347.8 secs total energy = -637.10084999 Ry Harris-Foulkes estimate = -637.10093524 Ry estimated scf accuracy < 0.00334875 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 360.8 secs total energy = -637.10088896 Ry Harris-Foulkes estimate = -637.10089634 Ry estimated scf accuracy < 0.00009863 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 374.4 secs total energy = -637.10085189 Ry Harris-Foulkes estimate = -637.10093595 Ry estimated scf accuracy < 0.00390429 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 388.1 secs total energy = -637.10089112 Ry Harris-Foulkes estimate = -637.10089569 Ry estimated scf accuracy < 0.00013361 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 401.4 secs total energy = -637.10088410 Ry Harris-Foulkes estimate = -637.10090243 Ry estimated scf accuracy < 0.00074849 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 414.7 secs total energy = -637.10088940 Ry Harris-Foulkes estimate = -637.10089681 Ry estimated scf accuracy < 0.00016864 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 427.9 secs total energy = -637.10085325 Ry Harris-Foulkes estimate = -637.10092856 Ry estimated scf accuracy < 0.00326990 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 442.9 secs total energy = -637.10073655 Ry Harris-Foulkes estimate = -637.10105308 Ry estimated scf accuracy < 0.01455880 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 3.0 total cpu time spent up to now is 457.8 secs total energy = -637.10089174 Ry Harris-Foulkes estimate = -637.10089505 Ry estimated scf accuracy < 0.00010512 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 2.0 total cpu time spent up to now is 470.7 secs total energy = -637.10089253 Ry Harris-Foulkes estimate = -637.10089471 Ry estimated scf accuracy < 0.00005629 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 483.8 secs total energy = -637.10089085 Ry Harris-Foulkes estimate = -637.10089628 Ry estimated scf accuracy < 0.00021819 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 496.7 secs total energy = -637.10088378 Ry Harris-Foulkes estimate = -637.10090359 Ry estimated scf accuracy < 0.00083653 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 509.8 secs total energy = -637.10088978 Ry Harris-Foulkes estimate = -637.10089695 Ry estimated scf accuracy < 0.00025849 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 523.5 secs total energy = -637.10089059 Ry Harris-Foulkes estimate = -637.10089637 Ry estimated scf accuracy < 0.00014867 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 536.5 secs total energy = -637.10088450 Ry Harris-Foulkes estimate = -637.10090262 Ry estimated scf accuracy < 0.00076935 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 550.0 secs total energy = -637.10088251 Ry Harris-Foulkes estimate = -637.10090517 Ry estimated scf accuracy < 0.00104209 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 563.3 secs total energy = -637.10089198 Ry Harris-Foulkes estimate = -637.10089556 Ry estimated scf accuracy < 0.00015767 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 576.3 secs total energy = -637.10089212 Ry Harris-Foulkes estimate = -637.10089439 Ry estimated scf accuracy < 0.00004647 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 589.9 secs total energy = -637.10088144 Ry Harris-Foulkes estimate = -637.10090468 Ry estimated scf accuracy < 0.00088992 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.6 total cpu time spent up to now is 605.4 secs total energy = -637.10087820 Ry Harris-Foulkes estimate = -637.10090813 Ry estimated scf accuracy < 0.00118565 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 620.3 secs total energy = -637.10086327 Ry Harris-Foulkes estimate = -637.10092413 Ry estimated scf accuracy < 0.00278960 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 635.3 secs total energy = -637.10087302 Ry Harris-Foulkes estimate = -637.10091420 Ry estimated scf accuracy < 0.00186523 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.7 total cpu time spent up to now is 649.6 secs total energy = -637.10088381 Ry Harris-Foulkes estimate = -637.10090330 Ry estimated scf accuracy < 0.00084967 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 662.6 secs total energy = -637.10088925 Ry Harris-Foulkes estimate = -637.10089790 Ry estimated scf accuracy < 0.00033205 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 675.7 secs total energy = -637.10088869 Ry Harris-Foulkes estimate = -637.10089847 Ry estimated scf accuracy < 0.00038551 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 688.6 secs total energy = -637.10088235 Ry Harris-Foulkes estimate = -637.10090210 Ry estimated scf accuracy < 0.00074062 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 703.9 secs total energy = -637.10076388 Ry Harris-Foulkes estimate = -637.10099762 Ry estimated scf accuracy < 0.00977680 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 721.6 secs total energy = -637.10001781 Ry Harris-Foulkes estimate = -637.10177781 Ry estimated scf accuracy < 0.08399654 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 739.4 secs total energy = -637.10085886 Ry Harris-Foulkes estimate = -637.10092517 Ry estimated scf accuracy < 0.00289420 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 754.4 secs total energy = -637.10087151 Ry Harris-Foulkes estimate = -637.10091422 Ry estimated scf accuracy < 0.00173343 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 769.3 secs total energy = -637.10086543 Ry Harris-Foulkes estimate = -637.10091763 Ry estimated scf accuracy < 0.00208938 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 785.0 secs total energy = -637.10076355 Ry Harris-Foulkes estimate = -637.10101498 Ry estimated scf accuracy < 0.01107159 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 802.6 secs total energy = -637.10050689 Ry Harris-Foulkes estimate = -637.10124978 Ry estimated scf accuracy < 0.03364148 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 821.2 secs total energy = -637.09967956 Ry Harris-Foulkes estimate = -637.10205525 Ry estimated scf accuracy < 0.10892240 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 842.0 secs total energy = -637.09869008 Ry Harris-Foulkes estimate = -637.10300109 Ry estimated scf accuracy < 0.19666170 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 863.2 secs total energy = -637.09779914 Ry Harris-Foulkes estimate = -637.10397335 Ry estimated scf accuracy < 0.29124183 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 883.6 secs total energy = -637.10044316 Ry Harris-Foulkes estimate = -637.10133523 Ry estimated scf accuracy < 0.04143478 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 901.3 secs total energy = -637.10069239 Ry Harris-Foulkes estimate = -637.10099884 Ry estimated scf accuracy < 0.00946600 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 921.7 secs total energy = -637.09755419 Ry Harris-Foulkes estimate = -637.10392929 Ry estimated scf accuracy < 0.28638938 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 943.9 secs total energy = -637.08904864 Ry Harris-Foulkes estimate = -637.11124548 Ry estimated scf accuracy < 1.03240298 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 5.0 total cpu time spent up to now is 966.8 secs total energy = -637.05137959 Ry Harris-Foulkes estimate = -637.14331397 Ry estimated scf accuracy < 5.02989336 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 5.0 total cpu time spent up to now is 990.3 secs total energy = -637.06613340 Ry Harris-Foulkes estimate = -637.13148706 Ry estimated scf accuracy < 3.38182126 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.6 total cpu time spent up to now is 1013.4 secs total energy = -637.07950954 Ry Harris-Foulkes estimate = -637.12080228 Ry estimated scf accuracy < 2.08461266 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1036.0 secs total energy = -637.09465910 Ry Harris-Foulkes estimate = -637.10691437 Ry estimated scf accuracy < 0.57608497 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1058.1 secs total energy = -637.09726923 Ry Harris-Foulkes estimate = -637.10437102 Ry estimated scf accuracy < 0.32773416 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1079.3 secs total energy = -637.09758902 Ry Harris-Foulkes estimate = -637.10337593 Ry estimated scf accuracy < 0.23346164 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1101.1 secs total energy = -637.03885988 Ry Harris-Foulkes estimate = -637.12907211 Ry estimated scf accuracy < 3.08631370 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 8.3 negative rho (up, down): 4.130E-04 0.000E+00 total cpu time spent up to now is 1138.2 secs total energy = -597.73477267 Ry Harris-Foulkes estimate = -647.34618673 Ry estimated scf accuracy < 57106.62652226 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged 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: 2 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: 3 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 19.8 negative rho (up, down): 7.745E-05 0.000E+00 total cpu time spent up to now is 1181.4 secs total energy = -621.54617872 Ry Harris-Foulkes estimate = -641.75424433 Ry estimated scf accuracy < 21780.09472273 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 17.6 total cpu time spent up to now is 1227.8 secs total energy = -633.31938059 Ry Harris-Foulkes estimate = -637.91149064 Ry estimated scf accuracy < 1522.51228047 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 11.3 total cpu time spent up to now is 1269.2 secs total energy = -636.85331578 Ry Harris-Foulkes estimate = -637.19181355 Ry estimated scf accuracy < 31.33340035 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 7.0 total cpu time spent up to now is 1297.9 secs total energy = -637.09439860 Ry Harris-Foulkes estimate = -637.09686197 Ry estimated scf accuracy < 0.27458337 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 6.2 total cpu time spent up to now is 1325.0 secs total energy = -636.77307642 Ry Harris-Foulkes estimate = -637.28759389 Ry estimated scf accuracy < 44.02377408 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 10.9 total cpu time spent up to now is 1363.5 secs total energy = -631.81437921 Ry Harris-Foulkes estimate = -638.30389389 Ry estimated scf accuracy < 2628.44877845 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 16.4 total cpu time spent up to now is 1406.7 secs total energy = -629.28528381 Ry Harris-Foulkes estimate = -638.43603013 Ry estimated scf accuracy < 8712.58989359 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 10.1 negative rho (up, down): 7.286E-03 0.000E+00 total cpu time spent up to now is 1446.5 secs total energy = -592.13910740 Ry Harris-Foulkes estimate = -670.80232114 Ry estimated scf accuracy < 70347.94289098 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 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: 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: 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 = 5.28E-08, avg # of iterations = 18.1 total cpu time spent up to now is 1489.5 secs total energy = -635.97254673 Ry Harris-Foulkes estimate = -637.26407800 Ry estimated scf accuracy < 204.50329652 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 11.9 negative rho (up, down): 7.765E-04 0.000E+00 total cpu time spent up to now is 1537.2 secs total energy = -598.09929131 Ry Harris-Foulkes estimate = -656.67977449 Ry estimated scf accuracy < 53642.62428294 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 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: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 20.0 negative rho (up, down): 1.175E-04 0.000E+00 total cpu time spent up to now is 1580.4 secs total energy = -623.84868192 Ry Harris-Foulkes estimate = -641.77604820 Ry estimated scf accuracy < 21347.55784232 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 15.2 total cpu time spent up to now is 1623.0 secs total energy = -637.00448698 Ry Harris-Foulkes estimate = -636.93838256 Ry estimated scf accuracy < 3.18743698 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 15.5 negative rho (up, down): 2.521E-01 0.000E+00 total cpu time spent up to now is 1669.0 secs total energy = -629.89276611 Ry Harris-Foulkes estimate = -638.18475539 Ry estimated scf accuracy < 5111.29983300 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 9.5 negative rho (up, down): 7.334E-02 0.000E+00 total cpu time spent up to now is 1707.2 secs total energy = -557.24451253 Ry Harris-Foulkes estimate = -1002.10827201 Ry estimated scf accuracy < 118071.84578225 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 10.5 negative rho (up, down): 9.547E-03 0.000E+00 total cpu time spent up to now is 1748.4 secs total energy = -567.19339384 Ry Harris-Foulkes estimate = -843.61002827 Ry estimated scf accuracy < 111939.16311580 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 9.9 negative rho (up, down): 7.801E-03 0.000E+00 total cpu time spent up to now is 1787.1 secs total energy = -574.33477656 Ry Harris-Foulkes estimate = -707.72091268 Ry estimated scf accuracy < 101086.79355446 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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 ethr = 5.28E-08, avg # of iterations = 16.0 negative rho (up, down): 2.987E-04 0.000E+00 total cpu time spent up to now is 1830.0 secs total energy = -622.49307566 Ry Harris-Foulkes estimate = -645.66449192 Ry estimated scf accuracy < 23869.55333143 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 9.0 negative rho (up, down): 1.230E-02 0.000E+00 total cpu time spent up to now is 1867.9 secs total energy = -585.36820150 Ry Harris-Foulkes estimate = -726.37795157 Ry estimated scf accuracy < 82984.67778432 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 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 ethr = 5.28E-08, avg # of iterations = 19.8 negative rho (up, down): 1.034E-02 0.000E+00 total cpu time spent up to now is 1912.0 secs total energy = -602.64264471 Ry Harris-Foulkes estimate = -671.33775847 Ry estimated scf accuracy < 52266.57005510 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 12.0 negative rho (up, down): 1.514E-02 0.000E+00 total cpu time spent up to now is 1953.1 secs total energy = -575.57068375 Ry Harris-Foulkes estimate = -734.40541043 Ry estimated scf accuracy < 95345.86769590 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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: 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: 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 ethr = 5.28E-08, avg # of iterations = 20.0 negative rho (up, down): 1.123E+01 0.000E+00 total cpu time spent up to now is 1998.0 secs total energy = -507.92147523 Ry Harris-Foulkes estimate = -637.35388566 Ry estimated scf accuracy < 202.51435909 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 12.8 negative rho (up, down): 2.420E+00 0.000E+00 total cpu time spent up to now is 2045.9 secs total energy = -646.49057663 Ry Harris-Foulkes estimate = -5517.88524154 Ry estimated scf accuracy < 127851.00046219 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 15.5 negative rho (up, down): 2.028E+00 0.000E+00 total cpu time spent up to now is 2097.7 secs total energy = -619.71747732 Ry Harris-Foulkes estimate = -1888.26630947 Ry estimated scf accuracy < 122446.78048097 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 16.5 negative rho (up, down): 2.950E-02 0.000E+00 total cpu time spent up to now is 2144.4 secs total energy = -572.65255915 Ry Harris-Foulkes estimate = -1746.96801533 Ry estimated scf accuracy < 122176.03413645 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 19.3 negative rho (up, down): 3.588E-01 0.000E+00 total cpu time spent up to now is 2189.4 secs total energy = -631.70612976 Ry Harris-Foulkes estimate = -726.20785808 Ry estimated scf accuracy < 80785.30330361 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 9.0 negative rho (up, down): 1.283E+00 0.000E+00 total cpu time spent up to now is 2227.7 secs total energy = -543.55624267 Ry Harris-Foulkes estimate = -1087.74402558 Ry estimated scf accuracy < 119534.87063018 Ry iteration # 96 ecut= 45.00 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 = 5.28E-08, avg # of iterations = 16.4 negative rho (up, down): 6.787E-02 0.000E+00 total cpu time spent up to now is 2269.7 secs total energy = -608.74298350 Ry Harris-Foulkes estimate = -1468.70769787 Ry estimated scf accuracy < 120539.42357162 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap 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 = 5.28E-08, avg # of iterations = 14.1 negative rho (up, down): 1.717E-02 0.000E+00 total cpu time spent up to now is 2309.6 secs total energy = -562.26756089 Ry Harris-Foulkes estimate = -844.18237415 Ry estimated scf accuracy < 115661.48557601 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 11.3 negative rho (up, down): 1.086E-01 0.000E+00 total cpu time spent up to now is 2351.6 secs total energy = -587.59166589 Ry Harris-Foulkes estimate = -757.78116013 Ry estimated scf accuracy < 104989.76272443 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 10.7 negative rho (up, down): 1.826E+02 0.000E+00 total cpu time spent up to now is 2392.1 secs total energy = 15721.26019931 Ry Harris-Foulkes estimate = -939.30084556 Ry estimated scf accuracy < 118304.91325574 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 5.28E-08, avg # of iterations = 60.4 negative rho (up, down): 3.660E+01 0.000E+00 total cpu time spent up to now is 2572.7 secs total energy = -13746.24937874 Ry Harris-Foulkes estimate = -70743.38984608 Ry estimated scf accuracy < 199348.20412881 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl2Te3.save init_run : 11.49s CPU 6.06s WALL ( 1 calls) electrons : 3595.78s CPU 2563.94s WALL ( 1 calls) Called by init_run: wfcinit : 10.07s CPU 5.25s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 3080.83s CPU 2293.87s WALL ( 101 calls) sum_band : 457.38s CPU 240.48s WALL ( 101 calls) v_of_rho : 1.76s CPU 0.91s WALL ( 101 calls) v_h : 0.10s CPU 0.05s WALL ( 101 calls) v_xc : 1.66s CPU 0.87s WALL ( 101 calls) newd : 51.77s CPU 26.38s WALL ( 101 calls) mix_rho : 2.33s CPU 1.23s WALL ( 101 calls) Called by c_bands: init_us_2 : 5.64s CPU 2.99s WALL ( 5278 calls) cegterg : 2995.36s CPU 2249.67s WALL ( 2682 calls) Called by sum_band: sum_band:bec : 101.96s CPU 51.78s WALL ( 2626 calls) addusdens : 9.36s CPU 6.03s WALL ( 101 calls) Called by *egterg: h_psi : 1895.21s CPU 1298.08s WALL ( 20253 calls) s_psi : 156.98s CPU 111.89s WALL ( 20253 calls) g_psi : 2.58s CPU 1.99s WALL ( 17545 calls) cdiaghg : 621.30s CPU 569.35s WALL ( 20201 calls) cegterg:over : 117.58s CPU 107.13s WALL ( 17545 calls) cegterg:upda : 91.04s CPU 73.74s WALL ( 17545 calls) cegterg:last : 40.08s CPU 40.19s WALL ( 4457 calls) cdiaghg:chol : 27.10s CPU 25.45s WALL ( 20201 calls) cdiaghg:inve : 18.39s CPU 18.22s WALL ( 20201 calls) cdiaghg:para : 41.02s CPU 39.23s WALL ( 40402 calls) Called by h_psi: h_psi:vloc : 1552.40s CPU 1053.71s WALL ( 20253 calls) h_psi:vnl : 339.24s CPU 241.91s WALL ( 20253 calls) add_vuspsi : 193.03s CPU 135.23s WALL ( 20253 calls) General routines calbec : 199.56s CPU 133.92s WALL ( 22879 calls) fft : 5.71s CPU 3.06s WALL ( 3133 calls) ffts : 0.66s CPU 0.37s WALL ( 808 calls) fftw : 1774.96s CPU 1162.22s WALL ( 5570600 calls) interpolate : 1.57s CPU 0.88s WALL ( 808 calls) davcio : 0.01s CPU 0.13s WALL ( 44 calls) Parallel routines fft_scatter : 1117.36s CPU 782.55s WALL ( 5574541 calls) PWSCF : 1h 0m CPU 0h42m WALL This run was terminated on: 8:11:18 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=