Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:42:30 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 56 39 11 2638 1510 230 Max 57 40 12 2643 1535 235 Sum 4057 2817 799 190003 109813 16821 bravais-lattice index = 14 lattice parameter (alat) = 19.0626 a.u. unit-cell volume = 2607.3128 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 19.062583 celldm(2)= 1.000000 celldm(3)= 0.716135 celldm(4)= 0.101004 celldm(5)= 0.101004 celldm(6)= 0.848920 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.848920 0.528522 0.000000 ) a(3) = ( 0.072332 0.020676 0.712173 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.606216 -0.054932 ) b(2) = ( 0.000000 1.892070 -0.054932 ) b(3) = ( 0.000000 0.000000 1.404154 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 4 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cu 11.00 63.54600 Cu( 1.00) Ta 13.00 180.94790 Ta( 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 0.4680514), wk = 0.0416667 k( 3) = ( 0.0000000 0.4730176 -0.0137331), wk = 0.0416667 k( 4) = ( 0.0000000 0.4730176 0.4543183), wk = 0.0416667 k( 5) = ( 0.0000000 0.4730176 -0.4817845), wk = 0.0416667 k( 6) = ( 0.0000000 -0.9460352 0.0274662), wk = 0.0208333 k( 7) = ( 0.0000000 -0.9460352 0.4955176), wk = 0.0416667 k( 8) = ( 0.2500000 -0.4015541 -0.0137331), wk = 0.0416667 k( 9) = ( 0.2500000 -0.4015541 0.4543183), wk = 0.0416667 k( 10) = ( 0.2500000 -0.4015541 -0.4817845), wk = 0.0416667 k( 11) = ( 0.2500000 0.0714636 -0.0274662), wk = 0.0416667 k( 12) = ( 0.2500000 0.0714636 0.4405852), wk = 0.0416667 k( 13) = ( 0.2500000 0.0714636 -0.4955176), wk = 0.0416667 k( 14) = ( 0.2500000 -1.3475893 0.0137331), wk = 0.0416667 k( 15) = ( 0.2500000 -1.3475893 0.4817845), wk = 0.0416667 k( 16) = ( 0.2500000 -1.3475893 -0.4543183), wk = 0.0416667 k( 17) = ( 0.2500000 -0.8745717 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.8745717 0.4680514), wk = 0.0416667 k( 19) = ( 0.2500000 -0.8745717 -0.4680514), wk = 0.0416667 k( 20) = ( -0.5000000 0.8031081 0.0274662), wk = 0.0208333 k( 21) = ( -0.5000000 0.8031081 0.4955176), wk = 0.0416667 k( 22) = ( -0.5000000 1.2761258 0.0137331), wk = 0.0416667 k( 23) = ( -0.5000000 1.2761258 0.4817845), wk = 0.0416667 k( 24) = ( -0.5000000 1.2761258 -0.4543183), wk = 0.0416667 k( 25) = ( -0.5000000 -0.1429271 0.0549324), wk = 0.0208333 k( 26) = ( -0.5000000 -0.1429271 0.5229837), 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: 190003 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 109813 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 390, 176) NL pseudopotentials 1.62 Mb ( 195, 544) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2639) G-vector shells 0.02 Mb ( 2604) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.19 Mb ( 390, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.92 Mb ( 544, 2, 176) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 145.99145, renormalised to 146.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 20.4 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 = 6.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 91.4 secs total energy = -1166.72377012 Ry Harris-Foulkes estimate = -1167.36162036 Ry estimated scf accuracy < 0.90621628 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 135.2 secs total energy = -1166.67438470 Ry Harris-Foulkes estimate = -1167.23877777 Ry estimated scf accuracy < 1.38851807 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.613E-03 0.000E+00 total cpu time spent up to now is 194.1 secs total energy = -1134.03018516 Ry Harris-Foulkes estimate = -1203.67548830 Ry estimated scf accuracy < 53157.54743920 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 8.2 total cpu time spent up to now is 242.5 secs total energy = -1166.75096405 Ry Harris-Foulkes estimate = -1167.02439429 Ry estimated scf accuracy < 4.66532153 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.0 negative rho (up, down): 5.428E-05 0.000E+00 total cpu time spent up to now is 296.1 secs total energy = -1154.67934246 Ry Harris-Foulkes estimate = -1170.05279660 Ry estimated scf accuracy < 17346.03099888 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 5.5 total cpu time spent up to now is 338.3 secs total energy = -1166.99818339 Ry Harris-Foulkes estimate = -1166.97872515 Ry estimated scf accuracy < 0.41124605 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 375.3 secs total energy = -1166.90173239 Ry Harris-Foulkes estimate = -1167.12620366 Ry estimated scf accuracy < 19.09872192 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 3.0 total cpu time spent up to now is 413.8 secs total energy = -1167.05339742 Ry Harris-Foulkes estimate = -1167.05625947 Ry estimated scf accuracy < 0.35956187 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 445.4 secs total energy = -1167.03685248 Ry Harris-Foulkes estimate = -1167.07560818 Ry estimated scf accuracy < 2.45299487 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 477.1 secs total energy = -1167.05672670 Ry Harris-Foulkes estimate = -1167.05836351 Ry estimated scf accuracy < 0.39994153 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 508.3 secs total energy = -1167.05167061 Ry Harris-Foulkes estimate = -1167.06313962 Ry estimated scf accuracy < 0.92742900 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 539.5 secs total energy = -1166.99668558 Ry Harris-Foulkes estimate = -1167.05826877 Ry estimated scf accuracy < 0.37310241 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 5.0 negative rho (up, down): 1.290E-03 0.000E+00 total cpu time spent up to now is 598.9 secs total energy = -1137.45353904 Ry Harris-Foulkes estimate = -1185.25967528 Ry estimated scf accuracy < 47132.50237568 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 8.5 total cpu time spent up to now is 652.3 secs total energy = -1166.91934047 Ry Harris-Foulkes estimate = -1166.90032706 Ry estimated scf accuracy < 0.29391232 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 negative rho (up, down): 2.142E-05 0.000E+00 total cpu time spent up to now is 715.0 secs total energy = -1155.55556743 Ry Harris-Foulkes estimate = -1169.44301052 Ry estimated scf accuracy < 15046.74524327 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 total cpu time spent up to now is 765.9 secs total energy = -1155.36672251 Ry Harris-Foulkes estimate = -1170.01806942 Ry estimated scf accuracy < 17393.77699332 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 10.1 total cpu time spent up to now is 819.1 secs total energy = -1167.01380810 Ry Harris-Foulkes estimate = -1166.96549155 Ry estimated scf accuracy < 0.94120335 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 852.1 secs total energy = -1167.05253305 Ry Harris-Foulkes estimate = -1167.02498520 Ry estimated scf accuracy < 0.31792208 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 883.3 secs total energy = -1167.05130925 Ry Harris-Foulkes estimate = -1167.05850889 Ry estimated scf accuracy < 0.84034627 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 915.2 secs total energy = -1167.05528167 Ry Harris-Foulkes estimate = -1167.05833126 Ry estimated scf accuracy < 0.40264961 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 946.7 secs total energy = -1167.04998026 Ry Harris-Foulkes estimate = -1167.06376866 Ry estimated scf accuracy < 0.92636323 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 977.7 secs total energy = -1167.01844317 Ry Harris-Foulkes estimate = -1167.05979589 Ry estimated scf accuracy < 0.43494715 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.0 negative rho (up, down): 6.774E-05 0.000E+00 total cpu time spent up to now is 1039.9 secs total energy = -1147.00725305 Ry Harris-Foulkes estimate = -1171.61635793 Ry estimated scf accuracy < 26257.34314898 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 6.4 negative rho (up, down): 2.057E-03 0.000E+00 total cpu time spent up to now is 1091.2 secs total energy = -1166.88815903 Ry Harris-Foulkes estimate = -1166.91376618 Ry estimated scf accuracy < 0.25703891 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.616E-03 0.000E+00 total cpu time spent up to now is 1146.3 secs total energy = -1148.23147054 Ry Harris-Foulkes estimate = -1215.52493379 Ry estimated scf accuracy < 28993.64825727 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 7.4 total cpu time spent up to now is 1202.5 secs total energy = -1166.34564475 Ry Harris-Foulkes estimate = -1167.18508734 Ry estimated scf accuracy < 166.22052976 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.0 total cpu time spent up to now is 1246.8 secs total energy = -1167.04799208 Ry Harris-Foulkes estimate = -1167.01395778 Ry estimated scf accuracy < 0.28261427 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1280.2 secs total energy = -1167.05300727 Ry Harris-Foulkes estimate = -1167.05190585 Ry estimated scf accuracy < 0.31714324 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1311.8 secs total energy = -1167.04614535 Ry Harris-Foulkes estimate = -1167.06513785 Ry estimated scf accuracy < 1.18496534 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1343.7 secs total energy = -1167.05112088 Ry Harris-Foulkes estimate = -1167.06132744 Ry estimated scf accuracy < 0.66759619 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1375.7 secs total energy = -1167.05334852 Ry Harris-Foulkes estimate = -1167.05905826 Ry estimated scf accuracy < 0.45671303 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1406.4 secs total energy = -1167.02076599 Ry Harris-Foulkes estimate = -1167.05785343 Ry estimated scf accuracy < 0.32366205 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 2.940E-04 0.000E+00 total cpu time spent up to now is 1467.9 secs total energy = -1149.17096788 Ry Harris-Foulkes estimate = -1173.61111123 Ry estimated scf accuracy < 24582.74184554 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.0 negative rho (up, down): 3.064E-05 0.000E+00 total cpu time spent up to now is 1525.5 secs total energy = -1166.78878686 Ry Harris-Foulkes estimate = -1167.02117990 Ry estimated scf accuracy < 18.76313400 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.468E-03 0.000E+00 total cpu time spent up to now is 1578.5 secs total energy = -1148.95858650 Ry Harris-Foulkes estimate = -1203.75576718 Ry estimated scf accuracy < 28458.11289104 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 10.9 total cpu time spent up to now is 1635.1 secs total energy = -1166.89618249 Ry Harris-Foulkes estimate = -1167.02430038 Ry estimated scf accuracy < 13.00671646 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 2.669E-06 0.000E+00 total cpu time spent up to now is 1697.7 secs total energy = -1156.09350441 Ry Harris-Foulkes estimate = -1169.60365793 Ry estimated scf accuracy < 15198.31664617 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 10.6 total cpu time spent up to now is 1755.9 secs total energy = -1167.00334327 Ry Harris-Foulkes estimate = -1166.98500416 Ry estimated scf accuracy < 0.78635399 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 total cpu time spent up to now is 1803.0 secs total energy = -1165.69804280 Ry Harris-Foulkes estimate = -1167.48237148 Ry estimated scf accuracy < 353.55746066 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.3 total cpu time spent up to now is 1860.6 secs total energy = -1159.45392511 Ry Harris-Foulkes estimate = -1168.54434938 Ry estimated scf accuracy < 5910.13692719 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.0 negative rho (up, down): 2.027E-03 0.000E+00 total cpu time spent up to now is 1916.6 secs total energy = -1149.43489327 Ry Harris-Foulkes estimate = -1182.61259753 Ry estimated scf accuracy < 26620.90477311 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.533E-03 0.000E+00 total cpu time spent up to now is 1978.1 secs total energy = -1116.19219780 Ry Harris-Foulkes estimate = -1255.10913756 Ry estimated scf accuracy < 81409.25487682 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 8.8 negative rho (up, down): 2.445E-03 0.000E+00 total cpu time spent up to now is 2053.2 secs total energy = -1136.72455814 Ry Harris-Foulkes estimate = -1202.07521445 Ry estimated scf accuracy < 46396.51820010 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 8.3 negative rho (up, down): 6.530E-05 0.000E+00 total cpu time spent up to now is 2120.6 secs total energy = -1148.79053056 Ry Harris-Foulkes estimate = -1177.81512543 Ry estimated scf accuracy < 26985.68462119 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.097E-03 0.000E+00 total cpu time spent up to now is 2182.2 secs total energy = -1148.99645443 Ry Harris-Foulkes estimate = -1202.73487931 Ry estimated scf accuracy < 28401.21666593 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.122E-04 0.000E+00 total cpu time spent up to now is 2243.1 secs total energy = -1131.90786064 Ry Harris-Foulkes estimate = -1192.38997000 Ry estimated scf accuracy < 51077.49634903 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 7.9 negative rho (up, down): 2.704E+00 0.000E+00 total cpu time spent up to now is 2310.6 secs total energy = -1144.16265220 Ry Harris-Foulkes estimate = -1167.06480765 Ry estimated scf accuracy < 39.47332278 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 7.0 negative rho (up, down): 2.455E+00 0.000E+00 total cpu time spent up to now is 2373.8 secs total energy = -1191.60843768 Ry Harris-Foulkes estimate = -2517.06020805 Ry estimated scf accuracy < 92257.24920868 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.0 negative rho (up, down): 1.608E-01 0.000E+00 total cpu time spent up to now is 2442.4 secs total energy = -1122.01783658 Ry Harris-Foulkes estimate = -2368.17241479 Ry estimated scf accuracy < 92521.54283559 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 3.216E-02 0.000E+00 total cpu time spent up to now is 2507.5 secs total energy = -1123.30530602 Ry Harris-Foulkes estimate = -1395.15409094 Ry estimated scf accuracy < 87177.74816185 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 8.6 negative rho (up, down): 7.169E-02 0.000E+00 total cpu time spent up to now is 2583.1 secs total energy = -1132.92784411 Ry Harris-Foulkes estimate = -1236.53081175 Ry estimated scf accuracy < 54117.07222236 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 1.113E-03 0.000E+00 total cpu time spent up to now is 2646.7 secs total energy = -1111.48712539 Ry Harris-Foulkes estimate = -1393.12790447 Ry estimated scf accuracy < 88730.32759490 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.2 negative rho (up, down): 3.713E-02 0.000E+00 total cpu time spent up to now is 2716.6 secs total energy = -1145.25483266 Ry Harris-Foulkes estimate = -1171.10922927 Ry estimated scf accuracy < 26530.71305228 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.2 negative rho (up, down): 1.091E-01 0.000E+00 total cpu time spent up to now is 2779.3 secs total energy = -1124.16520837 Ry Harris-Foulkes estimate = -1278.60178616 Ry estimated scf accuracy < 78552.45855886 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 8.5 negative rho (up, down): 2.379E-03 0.000E+00 total cpu time spent up to now is 2849.7 secs total energy = -1146.70172455 Ry Harris-Foulkes estimate = -1296.04766532 Ry estimated scf accuracy < 30113.01488396 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 5.0 negative rho (up, down): 9.578E+01 0.000E+00 total cpu time spent up to now is 2913.3 secs total energy = 5280.11740316 Ry Harris-Foulkes estimate = -1231.62384471 Ry estimated scf accuracy < 78299.82742111 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 29.5 negative rho (up, down): 3.771E+01 0.000E+00 total cpu time spent up to now is 3141.2 secs total energy = -5909.59160531 Ry Harris-Foulkes estimate = -37283.12076312 Ry estimated scf accuracy < 132487.37806931 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 2 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 20.2 negative rho (up, down): 1.377E+01 0.000E+00 total cpu time spent up to now is 3331.9 secs total energy = -4145.40527683 Ry Harris-Foulkes estimate = -15961.73832722 Ry estimated scf accuracy < 108958.58876945 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 11.4 negative rho (up, down): 1.357E+01 0.000E+00 total cpu time spent up to now is 3425.9 secs total energy = -4751.06290262 Ry Harris-Foulkes estimate = -7272.76565139 Ry estimated scf accuracy < 98598.97618629 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 9.7 negative rho (up, down): 3.351E+01 0.000E+00 total cpu time spent up to now is 3507.6 secs total energy = -3489.38360543 Ry Harris-Foulkes estimate = -7145.10957569 Ry estimated scf accuracy < 98496.55443203 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 21.2 negative rho (up, down): 9.548E+00 0.000E+00 total cpu time spent up to now is 3666.4 secs total energy = -2997.43208365 Ry Harris-Foulkes estimate = -14377.87726238 Ry estimated scf accuracy < 107376.59136533 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 8.6 negative rho (up, down): 4.785E+01 0.000E+00 total cpu time spent up to now is 3750.8 secs total energy = -647.36267327 Ry Harris-Foulkes estimate = -5526.70686995 Ry estimated scf accuracy < 96588.95510413 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 10.8 negative rho (up, down): 2.386E+01 0.000E+00 total cpu time spent up to now is 3859.7 secs total energy = -1764.85215324 Ry Harris-Foulkes estimate = -19427.63667684 Ry estimated scf accuracy < 113595.05392669 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 10.3 negative rho (up, down): 1.127E+02 0.000E+00 total cpu time spent up to now is 3965.1 secs total energy = 7129.67580513 Ry Harris-Foulkes estimate = -11063.98162229 Ry estimated scf accuracy < 103374.40463937 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 22.0 negative rho (up, down): 1.062E+02 0.000E+00 total cpu time spent up to now is 4180.5 secs total energy = -478.32763889 Ry Harris-Foulkes estimate = -44362.97103640 Ry estimated scf accuracy < 139944.39625063 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 22.1 negative rho (up, down): 2.377E+01 0.000E+00 total cpu time spent up to now is 4409.2 secs total energy = -5807.57766913 Ry Harris-Foulkes estimate = -42431.05266397 Ry estimated scf accuracy < 137969.85878165 Ry iteration # 67 ecut= 46.00 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: 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 ethr = 1.76E-04, avg # of iterations = 17.3 negative rho (up, down): 1.591E+01 0.000E+00 total cpu time spent up to now is 4556.3 secs total energy = -5958.97339604 Ry Harris-Foulkes estimate = -11543.18522456 Ry estimated scf accuracy < 102939.61431449 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 14.3 negative rho (up, down): 1.624E+01 0.000E+00 total cpu time spent up to now is 4658.9 secs total energy = -4830.20466200 Ry Harris-Foulkes estimate = -8301.37734263 Ry estimated scf accuracy < 99213.79163856 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 14.7 negative rho (up, down): 4.485E+01 0.000E+00 total cpu time spent up to now is 4782.0 secs total energy = -1686.69556785 Ry Harris-Foulkes estimate = -8267.50479273 Ry estimated scf accuracy < 99551.52770809 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 18.3 negative rho (up, down): 2.553E+01 0.000E+00 total cpu time spent up to now is 4945.8 secs total energy = -2378.53380044 Ry Harris-Foulkes estimate = -18818.96620452 Ry estimated scf accuracy < 112495.20724722 Ry iteration # 71 ecut= 46.00 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 16.9 negative rho (up, down): 7.455E+01 0.000E+00 total cpu time spent up to now is 5063.6 secs total energy = 2525.78683830 Ry Harris-Foulkes estimate = -12086.97612496 Ry estimated scf accuracy < 104055.83689232 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 36.5 negative rho (up, down): 4.672E+01 0.000E+00 total cpu time spent up to now is 5336.7 secs total energy = -1080.17485079 Ry Harris-Foulkes estimate = -30387.54956909 Ry estimated scf accuracy < 124408.80104600 Ry iteration # 73 ecut= 46.00 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 = 1.76E-04, avg # of iterations = 19.2 negative rho (up, down): 8.088E+01 0.000E+00 total cpu time spent up to now is 5505.6 secs total energy = 3644.60930745 Ry Harris-Foulkes estimate = -19457.01035204 Ry estimated scf accuracy < 113328.36049471 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 15.3 negative rho (up, down): 5.166E+00 0.000E+00 total cpu time spent up to now is 5663.8 secs total energy = -933.01639005 Ry Harris-Foulkes estimate = -32180.48109140 Ry estimated scf accuracy < 127151.84341938 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 11.3 negative rho (up, down): 3.998E+00 0.000E+00 total cpu time spent up to now is 5775.9 secs total energy = -1965.19403815 Ry Harris-Foulkes estimate = -4505.23939799 Ry estimated scf accuracy < 94929.30555013 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.4 negative rho (up, down): 5.847E+00 0.000E+00 total cpu time spent up to now is 5850.2 secs total energy = -2008.39392984 Ry Harris-Foulkes estimate = -3666.50969359 Ry estimated scf accuracy < 93933.11651729 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 12.5 negative rho (up, down): 1.255E+01 0.000E+00 total cpu time spent up to now is 5949.5 secs total energy = -834.31544882 Ry Harris-Foulkes estimate = -4615.59105420 Ry estimated scf accuracy < 95156.20792090 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 12.5 negative rho (up, down): 6.463E+01 0.000E+00 total cpu time spent up to now is 6050.9 secs total energy = 2435.06458308 Ry Harris-Foulkes estimate = -7288.44540797 Ry estimated scf accuracy < 98451.30452651 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 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: 1 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 ethr = 1.76E-04, avg # of iterations = 20.3 negative rho (up, down): 3.019E+01 0.000E+00 total cpu time spent up to now is 6214.8 secs total energy = -1655.45919784 Ry Harris-Foulkes estimate = -26233.24227017 Ry estimated scf accuracy < 120389.17901988 Ry iteration # 80 ecut= 46.00 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: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 17.7 negative rho (up, down): 5.727E+01 0.000E+00 total cpu time spent up to now is 6366.9 secs total energy = 2527.45554018 Ry Harris-Foulkes estimate = -13835.56657715 Ry estimated scf accuracy < 106467.51165532 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 33.9 negative rho (up, down): 3.219E+01 0.000E+00 total cpu time spent up to now is 6635.9 secs total energy = -540.18723529 Ry Harris-Foulkes estimate = -23773.52368284 Ry estimated scf accuracy < 117543.70129979 Ry iteration # 82 ecut= 46.00 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: 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: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 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 ethr = 1.76E-04, avg # of iterations = 20.3 negative rho (up, down): 4.203E+01 0.000E+00 total cpu time spent up to now is 6835.6 secs total energy = -973.11621565 Ry Harris-Foulkes estimate = -14159.33882934 Ry estimated scf accuracy < 106917.01165402 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 15.3 negative rho (up, down): 6.361E+00 0.000E+00 total cpu time spent up to now is 6992.5 secs total energy = -1202.03745653 Ry Harris-Foulkes estimate = -17355.43403302 Ry estimated scf accuracy < 111667.16940165 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 10.1 negative rho (up, down): 2.656E+01 0.000E+00 total cpu time spent up to now is 7099.5 secs total energy = -381.29731276 Ry Harris-Foulkes estimate = -4465.09793225 Ry estimated scf accuracy < 95307.35583280 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 9.8 negative rho (up, down): 4.055E+00 0.000E+00 total cpu time spent up to now is 7207.3 secs total energy = -1427.77395202 Ry Harris-Foulkes estimate = -11933.10997821 Ry estimated scf accuracy < 104734.42793044 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 13.8 negative rho (up, down): 7.576E+01 0.000E+00 total cpu time spent up to now is 7299.5 secs total energy = 1427.24309521 Ry Harris-Foulkes estimate = -3605.30339867 Ry estimated scf accuracy < 94109.01271805 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 19.5 negative rho (up, down): 6.917E+01 0.000E+00 total cpu time spent up to now is 7455.8 secs total energy = -312.15796094 Ry Harris-Foulkes estimate = -29915.95373693 Ry estimated scf accuracy < 124768.11688127 Ry iteration # 88 ecut= 46.00 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: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.76E-04, avg # of iterations = 28.5 negative rho (up, down): 2.050E+01 0.000E+00 total cpu time spent up to now is 7680.2 secs total energy = -1450.12511010 Ry Harris-Foulkes estimate = -28305.36699977 Ry estimated scf accuracy < 122322.39535961 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 12.6 negative rho (up, down): 2.868E+01 0.000E+00 total cpu time spent up to now is 7785.3 secs total energy = -1009.94760551 Ry Harris-Foulkes estimate = -10243.27819689 Ry estimated scf accuracy < 101664.99885271 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 18.5 negative rho (up, down): 8.824E+00 0.000E+00 total cpu time spent up to now is 7977.0 secs total energy = -686.78956732 Ry Harris-Foulkes estimate = -13181.00995828 Ry estimated scf accuracy < 105801.84973827 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 9.6 negative rho (up, down): 2.975E+01 0.000E+00 total cpu time spent up to now is 8082.0 secs total energy = -1604.77799544 Ry Harris-Foulkes estimate = -5773.55757049 Ry estimated scf accuracy < 96666.57355622 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 15.3 negative rho (up, down): 3.492E+01 0.000E+00 total cpu time spent up to now is 8228.4 secs total energy = -837.89567370 Ry Harris-Foulkes estimate = -13234.83024911 Ry estimated scf accuracy < 105864.17672969 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 15.0 negative rho (up, down): 7.416E+01 0.000E+00 total cpu time spent up to now is 8371.4 secs total energy = 2203.41732942 Ry Harris-Foulkes estimate = -15041.63303406 Ry estimated scf accuracy < 108239.22551423 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 21.8 negative rho (up, down): 4.648E+01 0.000E+00 total cpu time spent up to now is 8586.9 secs total energy = -1181.75860464 Ry Harris-Foulkes estimate = -29283.90654538 Ry estimated scf accuracy < 124345.81183401 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 22.0 negative rho (up, down): 5.900E+01 0.000E+00 total cpu time spent up to now is 8802.8 secs total energy = 1423.44455411 Ry Harris-Foulkes estimate = -19533.87881146 Ry estimated scf accuracy < 113195.64889151 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 13.8 negative rho (up, down): 8.874E+00 0.000E+00 total cpu time spent up to now is 8926.4 secs total energy = -1067.30041866 Ry Harris-Foulkes estimate = -24138.33683384 Ry estimated scf accuracy < 118251.05407478 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 12.2 negative rho (up, down): 2.286E+00 0.000E+00 total cpu time spent up to now is 9032.3 secs total energy = -1847.26564917 Ry Harris-Foulkes estimate = -5720.52909311 Ry estimated scf accuracy < 96511.40952989 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 6.0 negative rho (up, down): 2.707E+01 0.000E+00 total cpu time spent up to now is 9098.6 secs total energy = -4412.73509766 Ry Harris-Foulkes estimate = -2925.44238265 Ry estimated scf accuracy < 92943.11923157 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 11.2 negative rho (up, down): 2.568E+01 0.000E+00 total cpu time spent up to now is 9208.1 secs total energy = 476.81085739 Ry Harris-Foulkes estimate = -13044.03094225 Ry estimated scf accuracy < 104813.70077273 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 13.0 negative rho (up, down): 1.264E+01 0.000E+00 total cpu time spent up to now is 9320.0 secs total energy = -1289.60414229 Ry Harris-Foulkes estimate = -12421.86729355 Ry estimated scf accuracy < 104364.73961966 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ta2Tl3Cu3S8.save init_run : 23.56s CPU 14.95s WALL ( 1 calls) electrons : 11568.00s CPU 9299.80s WALL ( 1 calls) Called by init_run: wfcinit : 20.64s CPU 13.20s WALL ( 1 calls) potinit : 0.41s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 10222.30s CPU 8596.91s WALL ( 101 calls) sum_band : 1248.93s CPU 649.59s WALL ( 101 calls) v_of_rho : 3.41s CPU 1.81s WALL ( 101 calls) v_h : 0.16s CPU 0.09s WALL ( 101 calls) v_xc : 3.25s CPU 1.73s WALL ( 101 calls) newd : 84.74s CPU 45.54s WALL ( 101 calls) mix_rho : 4.38s CPU 2.31s WALL ( 101 calls) Called by c_bands: init_us_2 : 10.44s CPU 5.77s WALL ( 5278 calls) cegterg : 10047.53s CPU 8506.73s WALL ( 2863 calls) Called by sum_band: sum_band:bec : 172.78s CPU 87.63s WALL ( 2626 calls) addusdens : 28.57s CPU 16.81s WALL ( 101 calls) Called by *egterg: h_psi : 6029.83s CPU 4492.19s WALL ( 28956 calls) s_psi : 542.48s CPU 538.04s WALL ( 28956 calls) g_psi : 5.39s CPU 5.68s WALL ( 26067 calls) cdiaghg : 2465.09s CPU 2476.19s WALL ( 28904 calls) cegterg:over : 410.04s CPU 408.51s WALL ( 26067 calls) cegterg:upda : 281.08s CPU 281.04s WALL ( 26067 calls) cegterg:last : 170.04s CPU 170.73s WALL ( 5592 calls) cdiaghg:chol : 106.57s CPU 108.62s WALL ( 28904 calls) cdiaghg:inve : 91.41s CPU 92.50s WALL ( 28904 calls) cdiaghg:para : 191.71s CPU 196.29s WALL ( 57808 calls) Called by h_psi: h_psi:vloc : 5167.58s CPU 3674.69s WALL ( 28956 calls) h_psi:vnl : 854.62s CPU 810.88s WALL ( 28956 calls) add_vuspsi : 439.93s CPU 422.82s WALL ( 28956 calls) General routines calbec : 574.96s CPU 469.82s WALL ( 31582 calls) fft : 10.47s CPU 5.59s WALL ( 3133 calls) ffts : 1.88s CPU 1.01s WALL ( 808 calls) fftw : 5846.20s CPU 3974.47s WALL (11753792 calls) interpolate : 3.43s CPU 1.84s WALL ( 808 calls) davcio : 0.04s CPU 0.31s WALL ( 44 calls) Parallel routines fft_scatter : 2745.87s CPU 2252.24s WALL (11757733 calls) PWSCF : 3h13m CPU 2h35m WALL This run was terminated on: 7:17:52 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=