Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:44: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 23 6 2815 1141 170 Max 42 24 7 2824 1162 178 Sum 3023 1659 477 203085 82973 12541 bravais-lattice index = 14 lattice parameter (alat) = 10.0879 a.u. unit-cell volume = 2034.3833 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.087924 celldm(2)= 1.241125 celldm(3)= 1.806755 celldm(4)= -0.152382 celldm(5)= -0.151002 celldm(6)= -0.393589 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.488493 1.140950 0.000000 ) a(3) = ( -0.272824 -0.416298 1.736844 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.428146 0.259701 ) b(2) = ( 0.000000 0.876463 0.210076 ) b(3) = ( 0.000000 0.000000 0.575757 ) 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1919190), wk = 0.0222222 k( 3) = ( 0.0000000 0.1752925 0.0420153), wk = 0.0222222 k( 4) = ( 0.0000000 0.1752925 0.2339343), wk = 0.0222222 k( 5) = ( 0.0000000 0.1752925 -0.1499037), wk = 0.0222222 k( 6) = ( 0.0000000 0.3505851 0.0840306), wk = 0.0222222 k( 7) = ( 0.0000000 0.3505851 0.2759496), wk = 0.0222222 k( 8) = ( 0.0000000 0.3505851 -0.1078884), wk = 0.0222222 k( 9) = ( 0.1666667 0.0713577 0.0432835), wk = 0.0222222 k( 10) = ( 0.1666667 0.0713577 0.2352025), wk = 0.0222222 k( 11) = ( 0.1666667 0.0713577 -0.1486355), wk = 0.0222222 k( 12) = ( 0.1666667 0.2466502 0.0852988), wk = 0.0222222 k( 13) = ( 0.1666667 0.2466502 0.2772178), wk = 0.0222222 k( 14) = ( 0.1666667 0.2466502 -0.1066202), wk = 0.0222222 k( 15) = ( 0.1666667 0.4219428 0.1273141), wk = 0.0222222 k( 16) = ( 0.1666667 0.4219428 0.3192331), wk = 0.0222222 k( 17) = ( 0.1666667 0.4219428 -0.0646049), wk = 0.0222222 k( 18) = ( 0.1666667 -0.2792274 -0.0407471), wk = 0.0222222 k( 19) = ( 0.1666667 -0.2792274 0.1511719), wk = 0.0222222 k( 20) = ( 0.1666667 -0.2792274 -0.2326661), wk = 0.0222222 k( 21) = ( 0.1666667 -0.1039348 0.0012682), wk = 0.0222222 k( 22) = ( 0.1666667 -0.1039348 0.1931872), wk = 0.0222222 k( 23) = ( 0.1666667 -0.1039348 -0.1906508), wk = 0.0222222 k( 24) = ( 0.3333333 0.1427154 0.0865670), wk = 0.0222222 k( 25) = ( 0.3333333 0.1427154 0.2784860), wk = 0.0222222 k( 26) = ( 0.3333333 0.1427154 -0.1053520), wk = 0.0222222 k( 27) = ( 0.3333333 0.3180079 0.1285823), wk = 0.0222222 k( 28) = ( 0.3333333 0.3180079 0.3205013), wk = 0.0222222 k( 29) = ( 0.3333333 0.3180079 -0.0633367), wk = 0.0222222 k( 30) = ( 0.3333333 0.4933004 0.1705976), wk = 0.0222222 k( 31) = ( 0.3333333 0.4933004 0.3625166), wk = 0.0222222 k( 32) = ( 0.3333333 0.4933004 -0.0213214), wk = 0.0222222 k( 33) = ( 0.3333333 -0.2078697 0.0025364), wk = 0.0222222 k( 34) = ( 0.3333333 -0.2078697 0.1944554), wk = 0.0222222 k( 35) = ( 0.3333333 -0.2078697 -0.1893826), wk = 0.0222222 k( 36) = ( 0.3333333 -0.0325772 0.0445517), wk = 0.0222222 k( 37) = ( 0.3333333 -0.0325772 0.2364707), wk = 0.0222222 k( 38) = ( 0.3333333 -0.0325772 -0.1473673), wk = 0.0222222 k( 39) = ( -0.5000000 -0.2140731 -0.1298505), wk = 0.0111111 k( 40) = ( -0.5000000 -0.2140731 0.0620685), wk = 0.0222222 k( 41) = ( -0.5000000 -0.0387805 -0.0878352), wk = 0.0222222 k( 42) = ( -0.5000000 -0.0387805 0.1040838), wk = 0.0222222 k( 43) = ( -0.5000000 -0.0387805 -0.2797543), wk = 0.0222222 k( 44) = ( -0.5000000 0.1365120 -0.0458199), wk = 0.0222222 k( 45) = ( -0.5000000 0.1365120 0.1460991), wk = 0.0222222 k( 46) = ( -0.5000000 0.1365120 -0.2377390), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 18) = ( 0.1666667 -0.4000000 -0.0000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 20) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 21) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0222222 k( 27) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 34) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0222222 k( 37) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 38) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0111111 k( 40) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 42) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 43) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 44) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 45) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 46) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 203085 G-vectors FFT dimensions: ( 60, 75, 108) Smooth grid: 82973 G-vectors FFT dimensions: ( 45, 54, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 304, 144) NL pseudopotentials 0.77 Mb ( 152, 330) Each V/rho on FFT grid 0.14 Mb ( 9000) Each G-vector array 0.02 Mb ( 2824) G-vector shells 0.02 Mb ( 2758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 304, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.45 Mb ( 330, 2, 144) Arrays for rho mixing 1.10 Mb ( 9000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 119.98794, renormalised to 120.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 21.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -857.05031703 Ry Harris-Foulkes estimate = -859.80742995 Ry estimated scf accuracy < 3.53819859 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 4.0 negative rho (up, down): 2.098E-04 0.000E+00 total cpu time spent up to now is 129.3 secs total energy = -855.30011367 Ry Harris-Foulkes estimate = -860.45345777 Ry estimated scf accuracy < 19.21564857 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 5.0 negative rho (up, down): 4.368E-02 0.000E+00 total cpu time spent up to now is 209.8 secs total energy = -751.05263736 Ry Harris-Foulkes estimate = -1039.63839741 Ry estimated scf accuracy < 167340.88877038 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 6.3 negative rho (up, down): 2.615E-05 0.000E+00 total cpu time spent up to now is 280.8 secs total energy = -857.17191322 Ry Harris-Foulkes estimate = -858.84349713 Ry estimated scf accuracy < 170.83431127 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.3 total cpu time spent up to now is 327.0 secs total energy = -858.55451465 Ry Harris-Foulkes estimate = -858.62484659 Ry estimated scf accuracy < 4.09674811 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 3.0 total cpu time spent up to now is 373.7 secs total energy = -857.92765699 Ry Harris-Foulkes estimate = -859.07671401 Ry estimated scf accuracy < 101.95708909 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 416.8 secs total energy = -858.67090603 Ry Harris-Foulkes estimate = -858.71476948 Ry estimated scf accuracy < 1.17978660 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 455.0 secs total energy = -858.66354719 Ry Harris-Foulkes estimate = -858.70779085 Ry estimated scf accuracy < 2.64214471 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 496.7 secs total energy = -858.67928324 Ry Harris-Foulkes estimate = -858.69303906 Ry estimated scf accuracy < 0.93759516 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 533.7 secs total energy = -858.67701913 Ry Harris-Foulkes estimate = -858.68806800 Ry estimated scf accuracy < 1.03470077 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 1.0 total cpu time spent up to now is 570.4 secs total energy = -858.67999560 Ry Harris-Foulkes estimate = -858.68596778 Ry estimated scf accuracy < 0.79330298 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 608.1 secs total energy = -858.42904976 Ry Harris-Foulkes estimate = -858.68261265 Ry estimated scf accuracy < 0.53663282 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 5.0 negative rho (up, down): 6.266E-02 0.000E+00 total cpu time spent up to now is 690.1 secs total energy = -759.31455479 Ry Harris-Foulkes estimate = -987.14417742 Ry estimated scf accuracy < 161295.51457954 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 9.3 negative rho (up, down): 3.113E-05 0.000E+00 total cpu time spent up to now is 779.5 secs total energy = -858.32589262 Ry Harris-Foulkes estimate = -858.37972093 Ry estimated scf accuracy < 9.92050205 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 824.6 secs total energy = -858.47602526 Ry Harris-Foulkes estimate = -858.60426608 Ry estimated scf accuracy < 18.06135965 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 870.5 secs total energy = -858.66673949 Ry Harris-Foulkes estimate = -858.64637044 Ry estimated scf accuracy < 1.16775275 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 910.4 secs total energy = -858.67933631 Ry Harris-Foulkes estimate = -858.67702963 Ry estimated scf accuracy < 0.39177861 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 947.4 secs total energy = -858.68031328 Ry Harris-Foulkes estimate = -858.68047556 Ry estimated scf accuracy < 0.36380106 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 983.8 secs total energy = -858.67974072 Ry Harris-Foulkes estimate = -858.68135607 Ry estimated scf accuracy < 0.40992442 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1021.0 secs total energy = -858.68018450 Ry Harris-Foulkes estimate = -858.68076471 Ry estimated scf accuracy < 0.35466172 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1057.7 secs total energy = -858.67892934 Ry Harris-Foulkes estimate = -858.68136280 Ry estimated scf accuracy < 0.40859921 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1097.5 secs total energy = -858.55811181 Ry Harris-Foulkes estimate = -858.68052162 Ry estimated scf accuracy < 0.31423452 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 3.259E-02 0.000E+00 total cpu time spent up to now is 1180.5 secs total energy = -780.60943268 Ry Harris-Foulkes estimate = -885.41889379 Ry estimated scf accuracy < 117956.79484485 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 6.7 negative rho (up, down): 4.008E-06 0.000E+00 total cpu time spent up to now is 1261.9 secs total energy = -858.46009765 Ry Harris-Foulkes estimate = -858.29162658 Ry estimated scf accuracy < 0.76947621 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1305.9 secs total energy = -858.63677880 Ry Harris-Foulkes estimate = -858.51424197 Ry estimated scf accuracy < 1.05927319 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1347.1 secs total energy = -858.67417621 Ry Harris-Foulkes estimate = -858.64970573 Ry estimated scf accuracy < 0.51339366 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1384.7 secs total energy = -858.67654638 Ry Harris-Foulkes estimate = -858.68032997 Ry estimated scf accuracy < 0.57278058 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1420.0 secs total energy = -858.67884803 Ry Harris-Foulkes estimate = -858.68061127 Ry estimated scf accuracy < 0.34618138 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1458.4 secs total energy = -858.66714689 Ry Harris-Foulkes estimate = -858.69059676 Ry estimated scf accuracy < 1.31419943 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1500.4 secs total energy = -858.61987161 Ry Harris-Foulkes estimate = -858.73260218 Ry estimated scf accuracy < 5.97437362 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1545.4 secs total energy = -858.51280777 Ry Harris-Foulkes estimate = -858.80466588 Ry estimated scf accuracy < 19.15580085 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1592.0 secs total energy = -858.37328927 Ry Harris-Foulkes estimate = -858.78365505 Ry estimated scf accuracy < 14.50214703 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 5.654E-02 0.000E+00 total cpu time spent up to now is 1670.0 secs total energy = -762.45301976 Ry Harris-Foulkes estimate = -958.00977665 Ry estimated scf accuracy < 156860.48964095 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 2.830E-05 0.000E+00 total cpu time spent up to now is 1765.6 secs total energy = -858.34898411 Ry Harris-Foulkes estimate = -858.37794017 Ry estimated scf accuracy < 8.94473209 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1808.9 secs total energy = -858.61607218 Ry Harris-Foulkes estimate = -858.49501906 Ry estimated scf accuracy < 1.31014110 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1855.6 secs total energy = -858.38975361 Ry Harris-Foulkes estimate = -858.83525179 Ry estimated scf accuracy < 32.60816528 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 3.0 total cpu time spent up to now is 1902.6 secs total energy = -858.29553521 Ry Harris-Foulkes estimate = -858.82767981 Ry estimated scf accuracy < 23.65343584 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 3.819E-02 0.000E+00 total cpu time spent up to now is 1978.7 secs total energy = -777.73551642 Ry Harris-Foulkes estimate = -947.58521417 Ry estimated scf accuracy < 121526.51426312 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 6.2 negative rho (up, down): 3.329E-02 0.000E+00 total cpu time spent up to now is 2066.5 secs total energy = -793.08814061 Ry Harris-Foulkes estimate = -941.70015022 Ry estimated scf accuracy < 105204.51346452 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 11.8 negative rho (up, down): 4.253E-04 0.000E+00 total cpu time spent up to now is 2153.2 secs total energy = -844.08950363 Ry Harris-Foulkes estimate = -861.22214944 Ry estimated scf accuracy < 13177.11820858 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 7.6 total cpu time spent up to now is 2234.4 secs total energy = -858.56316403 Ry Harris-Foulkes estimate = -858.48188196 Ry estimated scf accuracy < 2.07236059 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 4.743E-03 0.000E+00 total cpu time spent up to now is 2303.1 secs total energy = -820.71763587 Ry Harris-Foulkes estimate = -876.26949985 Ry estimated scf accuracy < 52069.61618341 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 4.253E-02 0.000E+00 total cpu time spent up to now is 2381.0 secs total energy = -774.20414978 Ry Harris-Foulkes estimate = -907.41019044 Ry estimated scf accuracy < 134402.83910706 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.7 negative rho (up, down): 5.952E-02 0.000E+00 total cpu time spent up to now is 2463.4 secs total energy = -817.59832402 Ry Harris-Foulkes estimate = -870.62784637 Ry estimated scf accuracy < 51894.76106475 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 3.243E-02 0.000E+00 total cpu time spent up to now is 2541.0 secs total energy = -782.36250874 Ry Harris-Foulkes estimate = -1051.04144427 Ry estimated scf accuracy < 114220.52396867 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 5.960E-06 0.000E+00 total cpu time spent up to now is 2647.2 secs total energy = -857.93818661 Ry Harris-Foulkes estimate = -858.64077598 Ry estimated scf accuracy < 54.84990589 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 5.190E-02 0.000E+00 total cpu time spent up to now is 2727.4 secs total energy = -768.36673224 Ry Harris-Foulkes estimate = -938.11424085 Ry estimated scf accuracy < 142585.06107092 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.1 negative rho (up, down): 7.854E-02 0.000E+00 total cpu time spent up to now is 2804.3 secs total energy = -761.35693813 Ry Harris-Foulkes estimate = -1017.86507269 Ry estimated scf accuracy < 149856.16047133 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 7.2 negative rho (up, down): 3.638E-02 0.000E+00 total cpu time spent up to now is 2892.4 secs total energy = -794.23379542 Ry Harris-Foulkes estimate = -929.94092197 Ry estimated scf accuracy < 105861.25844544 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.3 negative rho (up, down): 4.709E+00 0.000E+00 total cpu time spent up to now is 2990.8 secs total energy = -813.95082469 Ry Harris-Foulkes estimate = -865.63478893 Ry estimated scf accuracy < 38515.09081336 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 6.0 negative rho (up, down): 5.336E-02 0.000E+00 total cpu time spent up to now is 3071.0 secs total energy = -742.59066086 Ry Harris-Foulkes estimate = -3212.79325418 Ry estimated scf accuracy < 184523.36024800 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.2 negative rho (up, down): 6.781E-01 0.000E+00 total cpu time spent up to now is 3167.5 secs total energy = -819.75383761 Ry Harris-Foulkes estimate = -938.50665071 Ry estimated scf accuracy < 57474.37122411 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.0 negative rho (up, down): 6.351E-02 0.000E+00 total cpu time spent up to now is 3250.9 secs total energy = -752.93804572 Ry Harris-Foulkes estimate = -1632.76844891 Ry estimated scf accuracy < 180419.08779190 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 10.5 negative rho (up, down): 1.050E+00 0.000E+00 total cpu time spent up to now is 3343.2 secs total energy = -819.19509148 Ry Harris-Foulkes estimate = -959.08101439 Ry estimated scf accuracy < 85273.13259583 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 5.4 negative rho (up, down): 1.326E+02 0.000E+00 total cpu time spent up to now is 3424.2 secs total energy = 5309.65741299 Ry Harris-Foulkes estimate = -1620.78651645 Ry estimated scf accuracy < 174858.55093124 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.9 negative rho (up, down): 5.134E+01 0.000E+00 total cpu time spent up to now is 3577.8 secs total energy = -6666.95315183 Ry Harris-Foulkes estimate = -50616.67343923 Ry estimated scf accuracy < 241178.98546423 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 13.7 negative rho (up, down): 1.971E+01 0.000E+00 total cpu time spent up to now is 3747.0 secs total energy = -2968.66934335 Ry Harris-Foulkes estimate = -21748.08507822 Ry estimated scf accuracy < 208241.35893036 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 6.277E+01 0.000E+00 total cpu time spent up to now is 3884.0 secs total energy = -1919.37274598 Ry Harris-Foulkes estimate = -10049.84886402 Ry estimated scf accuracy < 193650.80764544 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.0 negative rho (up, down): 8.369E+01 0.000E+00 total cpu time spent up to now is 4018.3 secs total energy = -984.15884809 Ry Harris-Foulkes estimate = -25568.81731354 Ry estimated scf accuracy < 212871.65090331 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.8 negative rho (up, down): 5.924E+01 0.000E+00 total cpu time spent up to now is 4157.6 secs total energy = -3726.49818688 Ry Harris-Foulkes estimate = -33264.36428176 Ry estimated scf accuracy < 221443.51989026 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 1.164E+02 0.000E+00 total cpu time spent up to now is 4299.4 secs total energy = 2546.53645531 Ry Harris-Foulkes estimate = -24495.54469626 Ry estimated scf accuracy < 211510.46731418 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.5 negative rho (up, down): 8.929E+01 0.000E+00 total cpu time spent up to now is 4435.6 secs total energy = -2898.71428839 Ry Harris-Foulkes estimate = -45279.74268574 Ry estimated scf accuracy < 234833.89480150 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 17.3 negative rho (up, down): 1.789E+02 0.000E+00 total cpu time spent up to now is 4606.7 secs total energy = 5857.86952443 Ry Harris-Foulkes estimate = -35334.09960159 Ry estimated scf accuracy < 224033.06292159 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 8.3 negative rho (up, down): 1.211E+02 0.000E+00 total cpu time spent up to now is 4748.9 secs total energy = -5809.74527960 Ry Harris-Foulkes estimate = -68866.53126888 Ry estimated scf accuracy < 259897.76782792 Ry iteration # 65 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: 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 17.9 negative rho (up, down): 1.262E+01 0.000E+00 total cpu time spent up to now is 4925.0 secs total energy = -1588.91318768 Ry Harris-Foulkes estimate = -47869.23976990 Ry estimated scf accuracy < 237224.63322087 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 10.5 negative rho (up, down): 3.690E+01 0.000E+00 total cpu time spent up to now is 5067.8 secs total energy = -14810.74999133 Ry Harris-Foulkes estimate = -8129.29425750 Ry estimated scf accuracy < 190501.89946384 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 11.0 negative rho (up, down): 1.005E+02 0.000E+00 total cpu time spent up to now is 5212.2 secs total energy = -21315.35194350 Ry Harris-Foulkes estimate = -17438.53402402 Ry estimated scf accuracy < 201553.46023821 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 14.7 negative rho (up, down): 1.322E+02 0.000E+00 total cpu time spent up to now is 5381.1 secs total energy = -6644.53610472 Ry Harris-Foulkes estimate = -41149.31862353 Ry estimated scf accuracy < 227032.24084589 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.9 negative rho (up, down): 9.652E+01 0.000E+00 total cpu time spent up to now is 5573.1 secs total energy = -21397.67539153 Ry Harris-Foulkes estimate = -52179.62770306 Ry estimated scf accuracy < 239710.89149104 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.0 negative rho (up, down): 1.544E+02 0.000E+00 total cpu time spent up to now is 5720.9 secs total energy = -26932.03412756 Ry Harris-Foulkes estimate = -38094.33242451 Ry estimated scf accuracy < 222554.92259877 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.3 negative rho (up, down): 1.189E+02 0.000E+00 total cpu time spent up to now is 5881.4 secs total energy = -14562.89116744 Ry Harris-Foulkes estimate = -59785.87552018 Ry estimated scf accuracy < 247614.67799032 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 1.937E+02 0.000E+00 total cpu time spent up to now is 6015.9 secs total energy = 5784.58689301 Ry Harris-Foulkes estimate = -45045.09889102 Ry estimated scf accuracy < 231553.53786074 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 18.1 negative rho (up, down): 6.222E+01 0.000E+00 total cpu time spent up to now is 6238.7 secs total energy = -2615.94508814 Ry Harris-Foulkes estimate = -75008.95996766 Ry estimated scf accuracy < 264383.28666731 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.0 negative rho (up, down): 2.124E+02 0.000E+00 total cpu time spent up to now is 6452.2 secs total energy = 9557.89120989 Ry Harris-Foulkes estimate = -25299.52365286 Ry estimated scf accuracy < 210593.24850687 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.6 negative rho (up, down): 3.254E+01 0.000E+00 total cpu time spent up to now is 6658.1 secs total energy = -3360.45182266 Ry Harris-Foulkes estimate = -81709.34255747 Ry estimated scf accuracy < 272290.13292281 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 13.4 negative rho (up, down): 6.169E+01 0.000E+00 total cpu time spent up to now is 6817.8 secs total energy = -1402.37050261 Ry Harris-Foulkes estimate = -15392.04148240 Ry estimated scf accuracy < 199733.45596646 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 1.438E+02 0.000E+00 total cpu time spent up to now is 6957.4 secs total energy = 11268.43216315 Ry Harris-Foulkes estimate = -26555.35446587 Ry estimated scf accuracy < 212519.33388671 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.9 negative rho (up, down): 2.651E+01 0.000E+00 total cpu time spent up to now is 7168.2 secs total energy = 2041.13996796 Ry Harris-Foulkes estimate = -57343.00857739 Ry estimated scf accuracy < 246626.61630401 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.1 negative rho (up, down): 1.820E+01 0.000E+00 total cpu time spent up to now is 7329.3 secs total energy = -5241.39476014 Ry Harris-Foulkes estimate = -13600.89494935 Ry estimated scf accuracy < 197789.64438074 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.8 negative rho (up, down): 9.054E+01 0.000E+00 total cpu time spent up to now is 7441.3 secs total energy = 6616.72053753 Ry Harris-Foulkes estimate = -10082.41705486 Ry estimated scf accuracy < 193565.43693438 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.2 negative rho (up, down): 1.266E+02 0.000E+00 total cpu time spent up to now is 7618.6 secs total energy = 9418.66388028 Ry Harris-Foulkes estimate = -35888.47902206 Ry estimated scf accuracy < 224442.15771250 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 19.3 negative rho (up, down): 1.936E+01 0.000E+00 total cpu time spent up to now is 7861.6 secs total energy = -61.90239756 Ry Harris-Foulkes estimate = -50574.36741417 Ry estimated scf accuracy < 239897.59708916 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 15.7 negative rho (up, down): 1.202E+01 0.000E+00 total cpu time spent up to now is 8060.3 secs total energy = -3651.11387891 Ry Harris-Foulkes estimate = -10684.46509571 Ry estimated scf accuracy < 194519.40199506 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.7 negative rho (up, down): 7.427E+00 0.000E+00 total cpu time spent up to now is 8206.4 secs total energy = -3199.35300288 Ry Harris-Foulkes estimate = -7687.51169815 Ry estimated scf accuracy < 190984.60967816 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 10.1 negative rho (up, down): 7.733E+01 0.000E+00 total cpu time spent up to now is 8337.6 secs total energy = -83.78148244 Ry Harris-Foulkes estimate = -5637.12871625 Ry estimated scf accuracy < 188190.51548561 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.1 negative rho (up, down): 1.092E+02 0.000E+00 total cpu time spent up to now is 8480.7 secs total energy = 2548.81272243 Ry Harris-Foulkes estimate = -31037.94663080 Ry estimated scf accuracy < 218256.83850665 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.62E-04, avg # of iterations = 18.1 negative rho (up, down): 9.801E+00 0.000E+00 total cpu time spent up to now is 8653.6 secs total energy = -2431.00403218 Ry Harris-Foulkes estimate = -42593.65710486 Ry estimated scf accuracy < 231997.79778728 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 9.0 negative rho (up, down): 4.234E+01 0.000E+00 total cpu time spent up to now is 8787.0 secs total energy = -3120.04998513 Ry Harris-Foulkes estimate = -6541.49443130 Ry estimated scf accuracy < 188967.01065502 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 10.5 negative rho (up, down): 1.356E+02 0.000E+00 total cpu time spent up to now is 8927.8 secs total energy = 8368.59533327 Ry Harris-Foulkes estimate = -18614.44388091 Ry estimated scf accuracy < 204073.35283017 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 15.7 negative rho (up, down): 1.044E+02 0.000E+00 total cpu time spent up to now is 9113.7 secs total energy = 1795.51877590 Ry Harris-Foulkes estimate = -53338.08889476 Ry estimated scf accuracy < 243191.65074623 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.1 negative rho (up, down): 6.057E+01 0.000E+00 total cpu time spent up to now is 9272.8 secs total energy = -429.32517073 Ry Harris-Foulkes estimate = -41220.75496616 Ry estimated scf accuracy < 230282.27417313 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 11.0 negative rho (up, down): 5.956E+01 0.000E+00 total cpu time spent up to now is 9420.3 secs total energy = -414.14284995 Ry Harris-Foulkes estimate = -25501.52650925 Ry estimated scf accuracy < 212193.03520231 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 14.1 negative rho (up, down): 6.487E+01 0.000E+00 total cpu time spent up to now is 9589.3 secs total energy = 813.62121806 Ry Harris-Foulkes estimate = -25243.01393564 Ry estimated scf accuracy < 212072.92252742 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.7 negative rho (up, down): 1.130E+02 0.000E+00 total cpu time spent up to now is 9732.5 secs total energy = 3581.66499132 Ry Harris-Foulkes estimate = -26947.70944301 Ry estimated scf accuracy < 213840.13548047 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 16.0 negative rho (up, down): 7.047E+01 0.000E+00 total cpu time spent up to now is 9904.6 secs total energy = -183.95260523 Ry Harris-Foulkes estimate = -44632.62930459 Ry estimated scf accuracy < 233943.34792575 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.0 negative rho (up, down): 4.591E+01 0.000E+00 total cpu time spent up to now is 10065.7 secs total energy = 1047.69897691 Ry Harris-Foulkes estimate = -29437.00801112 Ry estimated scf accuracy < 216554.55473639 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 15.0 negative rho (up, down): 5.293E+01 0.000E+00 total cpu time spent up to now is 10220.9 secs total energy = 623.31336958 Ry Harris-Foulkes estimate = -20378.07756467 Ry estimated scf accuracy < 205982.79290348 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 8.0 negative rho (up, down): 1.221E+02 0.000E+00 total cpu time spent up to now is 10345.9 secs total energy = 5851.38842693 Ry Harris-Foulkes estimate = -23139.96115131 Ry estimated scf accuracy < 209489.22943730 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 15.6 negative rho (up, down): 4.459E+01 0.000E+00 total cpu time spent up to now is 10513.1 secs total energy = -857.66307925 Ry Harris-Foulkes estimate = -47839.89786510 Ry estimated scf accuracy < 237545.91518247 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 12.4 negative rho (up, down): 5.867E+01 0.000E+00 total cpu time spent up to now is 10656.2 secs total energy = 349.60533872 Ry Harris-Foulkes estimate = -20081.07613157 Ry estimated scf accuracy < 205565.25374467 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl2CN2.save init_run : 33.06s CPU 19.07s WALL ( 1 calls) electrons : 13231.96s CPU 10635.15s WALL ( 1 calls) Called by init_run: wfcinit : 31.47s CPU 18.02s WALL ( 1 calls) potinit : 0.19s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 11821.55s CPU 9903.89s WALL ( 100 calls) sum_band : 1361.22s CPU 704.12s WALL ( 100 calls) v_of_rho : 4.15s CPU 2.16s WALL ( 101 calls) v_h : 0.73s CPU 0.40s WALL ( 101 calls) v_xc : 3.42s CPU 1.76s WALL ( 101 calls) newd : 39.90s CPU 22.28s WALL ( 101 calls) mix_rho : 3.05s CPU 1.54s WALL ( 100 calls) Called by c_bands: init_us_2 : 8.20s CPU 4.36s WALL ( 9246 calls) cegterg : 11713.33s CPU 9847.68s WALL ( 4602 calls) Called by sum_band: sum_band:bec : 127.83s CPU 64.94s WALL ( 4600 calls) addusdens : 11.39s CPU 7.53s WALL ( 100 calls) Called by *egterg: h_psi : 7066.54s CPU 5351.91s WALL ( 41724 calls) s_psi : 327.73s CPU 281.48s WALL ( 41724 calls) g_psi : 5.75s CPU 5.33s WALL ( 37076 calls) cdiaghg : 3275.63s CPU 3226.13s WALL ( 41678 calls) cegterg:over : 435.04s CPU 434.44s WALL ( 37076 calls) cegterg:upda : 270.08s CPU 253.64s WALL ( 37076 calls) cegterg:last : 165.00s CPU 164.56s WALL ( 9194 calls) cdiaghg:chol : 115.15s CPU 114.90s WALL ( 41678 calls) cdiaghg:inve : 92.65s CPU 91.25s WALL ( 41678 calls) cdiaghg:para : 216.19s CPU 216.71s WALL ( 83356 calls) Called by h_psi: h_psi:vloc : 6385.81s CPU 4776.08s WALL ( 41724 calls) h_psi:vnl : 672.92s CPU 569.57s WALL ( 41724 calls) add_vuspsi : 342.35s CPU 286.85s WALL ( 41724 calls) General routines calbec : 453.63s CPU 345.43s WALL ( 46324 calls) fft : 11.38s CPU 5.93s WALL ( 3123 calls) ffts : 1.36s CPU 0.76s WALL ( 804 calls) fftw : 7255.78s CPU 5177.19s WALL (15452008 calls) interpolate : 3.40s CPU 1.78s WALL ( 804 calls) davcio : 0.02s CPU 0.30s WALL ( 64 calls) Parallel routines fft_scatter : 4879.37s CPU 3874.06s WALL (15455935 calls) PWSCF : 3h41m CPU 2h57m WALL This run was terminated on: 3:41:44 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=