Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:38 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 63 33 9 3200 1210 188 Max 64 34 10 3207 1242 195 Sum 4585 2417 699 230669 88163 13771 bravais-lattice index = 14 lattice parameter (alat) = 12.0394 a.u. unit-cell volume = 1440.0526 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 12.039444 celldm(2)= 1.014597 celldm(3)= 1.044420 celldm(4)= 0.454923 celldm(5)= 0.235312 celldm(6)= 0.484810 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.491887 0.887387 0.000000 ) a(3) = ( 0.245764 0.407014 0.929921 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.554309 -0.021672 ) b(2) = ( 0.000000 1.126904 -0.493230 ) b(3) = ( 0.000000 0.000000 1.075360 ) 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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) Tc 15.00 98.00000 Tc( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2688400), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5376801), wk = 0.0125000 k( 4) = ( 0.0000000 0.2253808 -0.0986461), wk = 0.0250000 k( 5) = ( 0.0000000 0.2253808 0.1701940), wk = 0.0250000 k( 6) = ( 0.0000000 0.2253808 -0.6363262), wk = 0.0250000 k( 7) = ( 0.0000000 0.2253808 -0.3674861), wk = 0.0250000 k( 8) = ( 0.0000000 0.4507617 -0.1972922), wk = 0.0250000 k( 9) = ( 0.0000000 0.4507617 0.0715479), wk = 0.0250000 k( 10) = ( 0.0000000 0.4507617 -0.7349723), wk = 0.0250000 k( 11) = ( 0.0000000 0.4507617 -0.4661322), wk = 0.0250000 k( 12) = ( 0.2500000 -0.1385773 -0.0054179), wk = 0.0250000 k( 13) = ( 0.2500000 -0.1385773 0.2634221), wk = 0.0250000 k( 14) = ( 0.2500000 -0.1385773 -0.5430980), wk = 0.0250000 k( 15) = ( 0.2500000 -0.1385773 -0.2742580), wk = 0.0250000 k( 16) = ( 0.2500000 0.0868036 -0.1040640), wk = 0.0250000 k( 17) = ( 0.2500000 0.0868036 0.1647760), wk = 0.0250000 k( 18) = ( 0.2500000 0.0868036 -0.6417441), wk = 0.0250000 k( 19) = ( 0.2500000 0.0868036 -0.3729041), wk = 0.0250000 k( 20) = ( 0.2500000 0.3121844 -0.2027101), wk = 0.0250000 k( 21) = ( 0.2500000 0.3121844 0.0661299), wk = 0.0250000 k( 22) = ( 0.2500000 0.3121844 -0.7403902), wk = 0.0250000 k( 23) = ( 0.2500000 0.3121844 -0.4715502), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5893389 0.1918743), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5893389 0.4607143), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5893389 -0.3458058), wk = 0.0250000 k( 27) = ( 0.2500000 -0.5893389 -0.0769658), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3639581 0.0932282), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3639581 0.3620682), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3639581 -0.4444519), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3639581 -0.1756119), wk = 0.0250000 k( 32) = ( -0.5000000 0.2771545 0.0108359), wk = 0.0125000 k( 33) = ( -0.5000000 0.2771545 0.2796759), wk = 0.0250000 k( 34) = ( -0.5000000 0.2771545 -0.5268442), wk = 0.0125000 k( 35) = ( -0.5000000 0.5025354 -0.0878102), wk = 0.0250000 k( 36) = ( -0.5000000 0.5025354 0.1810298), wk = 0.0250000 k( 37) = ( -0.5000000 0.5025354 -0.6254903), wk = 0.0250000 k( 38) = ( -0.5000000 0.5025354 -0.3566503), wk = 0.0250000 k( 39) = ( -0.5000000 0.7279162 -0.1864563), wk = 0.0250000 k( 40) = ( -0.5000000 0.7279162 0.0823837), wk = 0.0250000 k( 41) = ( -0.5000000 0.7279162 -0.7241364), wk = 0.0250000 k( 42) = ( -0.5000000 0.7279162 -0.4552964), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0250000 k( 16) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 20) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 22) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4000000 0.2500000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4000000 -0.5000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.4000000 -0.2500000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2000000 -0.0000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2000000 -0.5000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2000000 -0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0125000 k( 35) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 39) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0250000 k( 40) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 41) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 42) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 Dense grid: 230669 G-vectors FFT dimensions: ( 81, 90, 90) Smooth grid: 88163 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 328, 130) NL pseudopotentials 1.02 Mb ( 164, 408) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.02 Mb ( 3207) G-vector shells 0.02 Mb ( 3207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 328, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 107.99718, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 17.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 1.0 negative rho (up, down): 1.426E-01 0.000E+00 total cpu time spent up to now is 68.6 secs total energy = -824.42315182 Ry Harris-Foulkes estimate = -824.47917889 Ry estimated scf accuracy < 0.94166867 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 1.036E+02 0.000E+00 total cpu time spent up to now is 115.9 secs total energy = -895.18516820 Ry Harris-Foulkes estimate = -2040.17743430 Ry estimated scf accuracy < 2570284.94188542 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 8.456E+01 0.000E+00 total cpu time spent up to now is 168.8 secs total energy = -915.09281291 Ry Harris-Foulkes estimate = -1046.83138193 Ry estimated scf accuracy < 1202804.61148657 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.9 negative rho (up, down): 7.731E+01 0.000E+00 total cpu time spent up to now is 218.3 secs total energy = -978.77956050 Ry Harris-Foulkes estimate = -937.36390227 Ry estimated scf accuracy < 1062968.94748466 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.6 negative rho (up, down): 1.243E+02 0.000E+00 total cpu time spent up to now is 266.2 secs total energy = -1010.63551352 Ry Harris-Foulkes estimate = -1080.23405032 Ry estimated scf accuracy < 2192652.97748322 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.1 negative rho (up, down): 1.352E+02 0.000E+00 total cpu time spent up to now is 312.2 secs total energy = -1048.47278803 Ry Harris-Foulkes estimate = -1028.40318400 Ry estimated scf accuracy < 1990600.50142791 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 3.0 negative rho (up, down): 1.432E+02 0.000E+00 total cpu time spent up to now is 347.3 secs total energy = -1157.83862541 Ry Harris-Foulkes estimate = -1068.46527054 Ry estimated scf accuracy < 2145187.65518017 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 3.2 negative rho (up, down): 1.503E+02 0.000E+00 total cpu time spent up to now is 384.1 secs total energy = -1124.70456304 Ry Harris-Foulkes estimate = -1196.87833277 Ry estimated scf accuracy < 2275217.35909507 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.3 negative rho (up, down): 1.489E+02 0.000E+00 total cpu time spent up to now is 428.7 secs total energy = -1081.51680661 Ry Harris-Foulkes estimate = -1168.47360416 Ry estimated scf accuracy < 2223407.51329262 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.0 negative rho (up, down): 3.026E+02 0.000E+00 total cpu time spent up to now is 470.2 secs total energy = 6997.26870371 Ry Harris-Foulkes estimate = -1219.85967839 Ry estimated scf accuracy < 2288076.32317524 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.0 negative rho (up, down): 1.071E+02 0.000E+00 total cpu time spent up to now is 593.8 secs total energy = -10268.76967998 Ry Harris-Foulkes estimate = -25705.96542292 Ry estimated scf accuracy < 2788156.75013454 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 15.5 negative rho (up, down): 1.456E+02 0.000E+00 total cpu time spent up to now is 706.6 secs total energy = -6380.84415989 Ry Harris-Foulkes estimate = -11659.70309325 Ry estimated scf accuracy < 2857633.44404488 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 11.3 negative rho (up, down): 1.630E+02 0.000E+00 total cpu time spent up to now is 804.0 secs total energy = -4634.18969466 Ry Harris-Foulkes estimate = -6625.66362354 Ry estimated scf accuracy < 2824396.18055070 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.7 negative rho (up, down): 1.738E+02 0.000E+00 total cpu time spent up to now is 876.6 secs total energy = 6388.10160882 Ry Harris-Foulkes estimate = -4690.79046750 Ry estimated scf accuracy < 2755903.04896886 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.6 negative rho (up, down): 1.844E+02 0.000E+00 total cpu time spent up to now is 962.0 secs total energy = 43566.23513463 Ry Harris-Foulkes estimate = -10138.60782989 Ry estimated scf accuracy < 2872417.22990415 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 12.2 negative rho (up, down): 1.031E+02 0.000E+00 total cpu time spent up to now is 1070.2 secs total energy = -17836.14565412 Ry Harris-Foulkes estimate = -203665.77348496 Ry estimated scf accuracy < 3085588.46076055 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.1 negative rho (up, down): 1.861E+02 0.000E+00 total cpu time spent up to now is 1156.5 secs total energy = -84593.43507035 Ry Harris-Foulkes estimate = -18534.51689744 Ry estimated scf accuracy < 2891112.58986044 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 15.1 negative rho (up, down): 3.656E+02 0.000E+00 total cpu time spent up to now is 1263.9 secs total energy = -142107.99498274 Ry Harris-Foulkes estimate = -86528.03920700 Ry estimated scf accuracy < 2966398.78183588 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 26.0 negative rho (up, down): 3.196E+02 0.000E+00 total cpu time spent up to now is 1450.8 secs total energy = -129694.80767119 Ry Harris-Foulkes estimate = -300337.38251468 Ry estimated scf accuracy < 3184260.52867008 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 22.0 negative rho (up, down): 2.541E+02 0.000E+00 total cpu time spent up to now is 1612.9 secs total energy = -188424.05915929 Ry Harris-Foulkes estimate = -278867.38519241 Ry estimated scf accuracy < 3163803.29959923 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 18.1 negative rho (up, down): 3.168E+02 0.000E+00 total cpu time spent up to now is 1738.9 secs total energy = -52951.79295108 Ry Harris-Foulkes estimate = -192306.92770278 Ry estimated scf accuracy < 3076544.72645271 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 23.0 negative rho (up, down): 1.692E+02 0.000E+00 total cpu time spent up to now is 1917.8 secs total energy = 6849.34530110 Ry Harris-Foulkes estimate = -221644.40703507 Ry estimated scf accuracy < 3100036.27692955 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 14.1 negative rho (up, down): 2.519E+02 0.000E+00 total cpu time spent up to now is 2027.4 secs total energy = -92015.32029646 Ry Harris-Foulkes estimate = -129394.34195397 Ry estimated scf accuracy < 3011866.83644923 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 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 ethr = 8.72E-04, avg # of iterations = 19.8 negative rho (up, down): 4.161E+02 0.000E+00 total cpu time spent up to now is 2166.3 secs total energy = -154379.11248628 Ry Harris-Foulkes estimate = -154803.67711435 Ry estimated scf accuracy < 3036334.80856193 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 22.0 negative rho (up, down): 4.353E+02 0.000E+00 total cpu time spent up to now is 2335.3 secs total energy = -401456.53485300 Ry Harris-Foulkes estimate = -414701.23390789 Ry estimated scf accuracy < 3299080.11767025 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 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 ethr = 8.72E-04, avg # of iterations = 38.0 negative rho (up, down): 5.340E+02 0.000E+00 total cpu time spent up to now is 2530.9 secs total energy = -505404.36205056 Ry Harris-Foulkes estimate = -409223.90591633 Ry estimated scf accuracy < 3291253.40029962 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 19.0 negative rho (up, down): 2.985E+02 0.000E+00 total cpu time spent up to now is 2670.9 secs total energy = -67907.09178346 Ry Harris-Foulkes estimate = -637234.13457763 Ry estimated scf accuracy < 3521548.12627576 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 5 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.3 negative rho (up, down): 4.063E+02 0.000E+00 total cpu time spent up to now is 2813.0 secs total energy = -383824.61155307 Ry Harris-Foulkes estimate = -219257.26405392 Ry estimated scf accuracy < 3102052.44446249 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 22.0 negative rho (up, down): 4.229E+02 0.000E+00 total cpu time spent up to now is 2974.0 secs total energy = -367953.91346834 Ry Harris-Foulkes estimate = -399078.98846579 Ry estimated scf accuracy < 3283417.37602255 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 18.7 negative rho (up, down): 5.341E+02 0.000E+00 total cpu time spent up to now is 3113.2 secs total energy = -431078.58585190 Ry Harris-Foulkes estimate = -372555.92545213 Ry estimated scf accuracy < 3260781.77616408 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 22.0 negative rho (up, down): 1.616E+03 0.000E+00 total cpu time spent up to now is 3274.4 secs total energy = 708854.49185255 Ry Harris-Foulkes estimate = -636367.69128940 Ry estimated scf accuracy < 3520685.51005599 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 22.0 negative rho (up, down): 4.368E+02 0.000E+00 total cpu time spent up to now is 3439.3 secs total energy = -695651.40846151 Ry Harris-Foulkes estimate =-3123497.55315699 Ry estimated scf accuracy < 6014983.13646096 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 17.7 negative rho (up, down): 2.215E+02 0.000E+00 total cpu time spent up to now is 3552.9 secs total energy = -117728.93222532 Ry Harris-Foulkes estimate = -698304.46270700 Ry estimated scf accuracy < 3588122.75838426 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 16.9 negative rho (up, down): 2.412E+02 0.000E+00 total cpu time spent up to now is 3675.5 secs total energy = -157498.59329715 Ry Harris-Foulkes estimate = -137425.50390159 Ry estimated scf accuracy < 3018492.34566205 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.2 negative rho (up, down): 2.197E+02 0.000E+00 total cpu time spent up to now is 3778.2 secs total energy = -103691.99913462 Ry Harris-Foulkes estimate = -172357.69810424 Ry estimated scf accuracy < 3056585.22602602 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.0 negative rho (up, down): 2.096E+02 0.000E+00 total cpu time spent up to now is 3869.1 secs total energy = -84379.60000340 Ry Harris-Foulkes estimate = -105384.66700568 Ry estimated scf accuracy < 2985027.04943456 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 4.087E+02 0.000E+00 total cpu time spent up to now is 3918.2 secs total energy = -466326.18695748 Ry Harris-Foulkes estimate = -84712.91059622 Ry estimated scf accuracy < 2959956.47569830 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.0 negative rho (up, down): 4.938E+02 0.000E+00 total cpu time spent up to now is 3997.9 secs total energy = -682615.25358369 Ry Harris-Foulkes estimate = -499509.17584732 Ry estimated scf accuracy < 3388238.09065174 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 15.9 negative rho (up, down): 1.625E+03 0.000E+00 total cpu time spent up to now is 4098.0 secs total energy = 1829649.98562855 Ry Harris-Foulkes estimate = -689918.61421547 Ry estimated scf accuracy < 3579647.92977972 Ry iteration # 40 ecut= 59.00 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 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 ethr = 8.72E-04, avg # of iterations = 19.8 negative rho (up, down): 5.773E+02 0.000E+00 total cpu time spent up to now is 4240.3 secs total energy =-1058140.02327143 Ry Harris-Foulkes estimate =-3544519.79174629 Ry estimated scf accuracy < 6435839.67480384 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 9.4 negative rho (up, down): 3.029E+02 0.000E+00 total cpu time spent up to now is 4317.8 secs total energy = -353571.79404878 Ry Harris-Foulkes estimate =-1059273.29093888 Ry estimated scf accuracy < 3949495.22410551 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.0 negative rho (up, down): 2.833E+02 0.000E+00 total cpu time spent up to now is 4399.9 secs total energy = -267335.11478207 Ry Harris-Foulkes estimate = -354333.21800517 Ry estimated scf accuracy < 3242523.47342585 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 6.1 negative rho (up, down): 6.645E+02 0.000E+00 total cpu time spent up to now is 4455.1 secs total energy =-1012297.25919313 Ry Harris-Foulkes estimate = -267922.64549113 Ry estimated scf accuracy < 3154310.69912509 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.0 negative rho (up, down): 3.757E+02 0.000E+00 total cpu time spent up to now is 4557.5 secs total energy = -390755.41592152 Ry Harris-Foulkes estimate =-1032908.41114736 Ry estimated scf accuracy < 3922996.00173178 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.0 negative rho (up, down): 2.964E+02 0.000E+00 total cpu time spent up to now is 4637.7 secs total energy = -224468.73324543 Ry Harris-Foulkes estimate = -391943.24631617 Ry estimated scf accuracy < 3280065.88344341 Ry iteration # 46 ecut= 59.00 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.0 negative rho (up, down): 3.752E+02 0.000E+00 total cpu time spent up to now is 4716.1 secs total energy = -424855.57037355 Ry Harris-Foulkes estimate = -227524.03055215 Ry estimated scf accuracy < 3112785.24938642 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.3 negative rho (up, down): 3.432E+02 0.000E+00 total cpu time spent up to now is 4813.7 secs total energy = -358318.87673543 Ry Harris-Foulkes estimate = -436581.73768580 Ry estimated scf accuracy < 3325737.84882718 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.4 negative rho (up, down): 2.128E+03 0.000E+00 total cpu time spent up to now is 4891.5 secs total energy = 1999212.48897690 Ry Harris-Foulkes estimate = -362543.93492499 Ry estimated scf accuracy < 3251882.74960555 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 18.9 negative rho (up, down): 2.444E+02 0.000E+00 total cpu time spent up to now is 5017.6 secs total energy = -48342.23540394 Ry Harris-Foulkes estimate =-5034716.12957105 Ry estimated scf accuracy < 7927495.21831653 Ry iteration # 50 ecut= 59.00 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.9 negative rho (up, down): 3.815E+02 0.000E+00 total cpu time spent up to now is 5170.3 secs total energy = -364034.09259163 Ry Harris-Foulkes estimate = -314580.98904409 Ry estimated scf accuracy < 3199496.40025061 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 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: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.0 negative rho (up, down): 8.944E+02 0.000E+00 total cpu time spent up to now is 5290.1 secs total energy =-1364304.87573750 Ry Harris-Foulkes estimate = -442743.92812505 Ry estimated scf accuracy < 3332021.81087333 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.0 negative rho (up, down): 5.152E+02 0.000E+00 total cpu time spent up to now is 5397.1 secs total energy = -765487.99853446 Ry Harris-Foulkes estimate =-1653919.28005894 Ry estimated scf accuracy < 4545321.47159311 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 13.3 negative rho (up, down): 2.488E+02 0.000E+00 total cpu time spent up to now is 5494.9 secs total energy = -200893.98687199 Ry Harris-Foulkes estimate = -785584.12826614 Ry estimated scf accuracy < 3675219.29761939 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.5 negative rho (up, down): 1.956E+02 0.000E+00 total cpu time spent up to now is 5569.2 secs total energy = -43035.91067691 Ry Harris-Foulkes estimate = -201110.02555362 Ry estimated scf accuracy < 3084355.50050167 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 7.0 negative rho (up, down): 1.678E+02 0.000E+00 total cpu time spent up to now is 5629.0 secs total energy = 26304.26734516 Ry Harris-Foulkes estimate = -61670.91590511 Ry estimated scf accuracy < 2940002.80371777 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.0 negative rho (up, down): 1.062E+02 0.000E+00 total cpu time spent up to now is 5707.8 secs total energy = -39305.09769227 Ry Harris-Foulkes estimate = -79523.32195859 Ry estimated scf accuracy < 2960223.81793716 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 12.9 negative rho (up, down): 2.086E+02 0.000E+00 total cpu time spent up to now is 5796.0 secs total energy = 63374.27686172 Ry Harris-Foulkes estimate = -60280.04179572 Ry estimated scf accuracy < 2940065.00144644 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.0 negative rho (up, down): 9.515E+01 0.000E+00 total cpu time spent up to now is 5873.0 secs total energy = -11282.87756938 Ry Harris-Foulkes estimate = -180990.63505802 Ry estimated scf accuracy < 3064576.69548297 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.7 negative rho (up, down): 1.807E+02 0.000E+00 total cpu time spent up to now is 5948.7 secs total energy = -116769.98651819 Ry Harris-Foulkes estimate = -42661.39369931 Ry estimated scf accuracy < 2921800.16785972 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.6 negative rho (up, down): 3.299E+02 0.000E+00 total cpu time spent up to now is 6024.5 secs total energy = -367140.71594025 Ry Harris-Foulkes estimate = -148716.28716139 Ry estimated scf accuracy < 3032647.78117634 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 7.0 negative rho (up, down): 2.802E+02 0.000E+00 total cpu time spent up to now is 6093.9 secs total energy = -301377.48995083 Ry Harris-Foulkes estimate = -428392.24188387 Ry estimated scf accuracy < 3316794.08167096 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.6 negative rho (up, down): 2.325E+02 0.000E+00 total cpu time spent up to now is 6170.1 secs total energy = -159483.09026153 Ry Harris-Foulkes estimate = -301494.08950275 Ry estimated scf accuracy < 3187149.73727402 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 2.120E+02 0.000E+00 total cpu time spent up to now is 6222.6 secs total energy = -92568.23001594 Ry Harris-Foulkes estimate = -159611.51285101 Ry estimated scf accuracy < 3041825.92159903 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 2.128E+02 0.000E+00 total cpu time spent up to now is 6274.7 secs total energy = -128647.43296660 Ry Harris-Foulkes estimate = -93814.08501806 Ry estimated scf accuracy < 2947667.37911907 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 1.869E+03 0.000E+00 total cpu time spent up to now is 6328.1 secs total energy = 1931143.48942254 Ry Harris-Foulkes estimate = -130377.23672866 Ry estimated scf accuracy < 3011726.04942330 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 14.0 negative rho (up, down): 8.903E+02 0.000E+00 total cpu time spent up to now is 6439.3 secs total energy =-1832201.97904241 Ry Harris-Foulkes estimate =-4795317.39592128 Ry estimated scf accuracy < 7689163.70815125 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 12.1 negative rho (up, down): 3.374E+02 0.000E+00 total cpu time spent up to now is 6521.1 secs total energy = -423873.14834311 Ry Harris-Foulkes estimate =-1832489.57733047 Ry estimated scf accuracy < 4724762.13465985 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.0 negative rho (up, down): 1.769E+02 0.000E+00 total cpu time spent up to now is 6598.4 secs total energy = -34696.08731584 Ry Harris-Foulkes estimate = -424419.09365697 Ry estimated scf accuracy < 3313284.64550845 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.4 negative rho (up, down): 2.011E+02 0.000E+00 total cpu time spent up to now is 6661.0 secs total energy = -81098.12174218 Ry Harris-Foulkes estimate = -35644.44899767 Ry estimated scf accuracy < 2908470.73811579 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 2.098E+02 0.000E+00 total cpu time spent up to now is 6713.7 secs total energy = -100715.43437042 Ry Harris-Foulkes estimate = -86048.54260104 Ry estimated scf accuracy < 2966236.45139951 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.3 negative rho (up, down): 1.945E+02 0.000E+00 total cpu time spent up to now is 6763.2 secs total energy = 38481.58285608 Ry Harris-Foulkes estimate = -100788.08852293 Ry estimated scf accuracy < 2982172.40316974 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.8 negative rho (up, down): 2.553E+02 0.000E+00 total cpu time spent up to now is 6841.6 secs total energy = -179834.06197885 Ry Harris-Foulkes estimate = -64851.42340210 Ry estimated scf accuracy < 2943180.65871577 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 17.1 negative rho (up, down): 1.826E+03 0.000E+00 total cpu time spent up to now is 6974.2 secs total energy =-3609269.81872526 Ry Harris-Foulkes estimate = -287243.08780644 Ry estimated scf accuracy < 3170859.27908216 Ry iteration # 74 ecut= 59.00 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 20.1 negative rho (up, down): 9.259E+02 0.000E+00 total cpu time spent up to now is 7120.0 secs total energy =-1705019.40671677 Ry Harris-Foulkes estimate =-4147070.58712116 Ry estimated scf accuracy < 7038477.86401327 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 21.8 negative rho (up, down): 9.394E+02 0.000E+00 total cpu time spent up to now is 7252.7 secs total energy =-1731819.71507091 Ry Harris-Foulkes estimate =-1713421.25157526 Ry estimated scf accuracy < 4605796.95761874 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 11.7 negative rho (up, down): 5.890E+02 0.000E+00 total cpu time spent up to now is 7335.2 secs total energy = -904884.26409149 Ry Harris-Foulkes estimate =-1735680.17331440 Ry estimated scf accuracy < 4627679.43652244 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.1 negative rho (up, down): 3.687E+02 0.000E+00 total cpu time spent up to now is 7412.3 secs total energy = -425777.81345004 Ry Harris-Foulkes estimate = -905166.80397102 Ry estimated scf accuracy < 3795281.57381807 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.5 negative rho (up, down): 4.070E+02 0.000E+00 total cpu time spent up to now is 7486.5 secs total energy = -504875.77156540 Ry Harris-Foulkes estimate = -425982.33320463 Ry estimated scf accuracy < 3314197.06959844 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.8 negative rho (up, down): 3.805E+02 0.000E+00 total cpu time spent up to now is 7534.3 secs total energy = -448530.61273359 Ry Harris-Foulkes estimate = -505259.53032178 Ry estimated scf accuracy < 3394197.80840325 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.9 negative rho (up, down): 2.018E+03 0.000E+00 total cpu time spent up to now is 7601.0 secs total energy = 2244314.96786763 Ry Harris-Foulkes estimate = -449332.65657003 Ry estimated scf accuracy < 3337773.23873229 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 15.9 negative rho (up, down): 9.402E+01 0.000E+00 total cpu time spent up to now is 7713.9 secs total energy = -91909.00975356 Ry Harris-Foulkes estimate =-5436592.87759158 Ry estimated scf accuracy < 8330750.38562581 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 15.0 negative rho (up, down): 1.791E+02 0.000E+00 total cpu time spent up to now is 7838.7 secs total energy = -95420.34854376 Ry Harris-Foulkes estimate = -95067.15252691 Ry estimated scf accuracy < 2975224.65032418 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.0 negative rho (up, down): 1.942E+02 0.000E+00 total cpu time spent up to now is 7914.4 secs total energy = -86353.70832219 Ry Harris-Foulkes estimate = -104275.22463037 Ry estimated scf accuracy < 2983657.59175631 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.1 negative rho (up, down): 1.989E+02 0.000E+00 total cpu time spent up to now is 7989.9 secs total energy = -77636.21116101 Ry Harris-Foulkes estimate = -88997.63908564 Ry estimated scf accuracy < 2969313.65084982 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.8 negative rho (up, down): 2.032E+02 0.000E+00 total cpu time spent up to now is 8040.4 secs total energy = -82843.69970761 Ry Harris-Foulkes estimate = -78364.52434752 Ry estimated scf accuracy < 2958497.18461371 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.1 negative rho (up, down): 2.077E+02 0.000E+00 total cpu time spent up to now is 8086.4 secs total energy = -91160.20743882 Ry Harris-Foulkes estimate = -82917.08839701 Ry estimated scf accuracy < 2963578.88552924 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 4.1 negative rho (up, down): 2.130E+02 0.000E+00 total cpu time spent up to now is 8132.7 secs total energy = -94839.60873321 Ry Harris-Foulkes estimate = -91432.57643944 Ry estimated scf accuracy < 2972974.67432743 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 9.0 negative rho (up, down): 2.152E+02 0.000E+00 total cpu time spent up to now is 8212.4 secs total energy = -106963.56938084 Ry Harris-Foulkes estimate = -100800.79437373 Ry estimated scf accuracy < 2981469.52164206 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 8.7 negative rho (up, down): 1.077E+03 0.000E+00 total cpu time spent up to now is 8295.0 secs total energy = 388993.19568867 Ry Harris-Foulkes estimate = -114428.39408643 Ry estimated scf accuracy < 2997765.75726782 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 30.4 negative rho (up, down): 9.063E+02 0.000E+00 total cpu time spent up to now is 8511.1 secs total energy = -587229.93240369 Ry Harris-Foulkes estimate =-1234878.64625591 Ry estimated scf accuracy < 4123297.74973642 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 18.1 negative rho (up, down): 1.857E+03 0.000E+00 total cpu time spent up to now is 8627.6 secs total energy =-2482020.45981734 Ry Harris-Foulkes estimate = -835013.30478395 Ry estimated scf accuracy < 3719637.69486420 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 42.0 negative rho (up, down): 1.473E+03 0.000E+00 total cpu time spent up to now is 8892.7 secs total energy = 1872673.94964747 Ry Harris-Foulkes estimate =-2494839.28294431 Ry estimated scf accuracy < 5380550.12661066 Ry iteration # 93 ecut= 59.00 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: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.72E-04, avg # of iterations = 21.5 negative rho (up, down): 6.274E+02 0.000E+00 total cpu time spent up to now is 9048.6 secs total energy =-1210826.43716755 Ry Harris-Foulkes estimate =-3334427.54455099 Ry estimated scf accuracy < 6226950.82823612 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.0 negative rho (up, down): 3.865E+02 0.000E+00 total cpu time spent up to now is 9127.6 secs total energy = -528599.98897425 Ry Harris-Foulkes estimate =-1211121.39127172 Ry estimated scf accuracy < 4101739.86719962 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.1 negative rho (up, down): 4.358E+02 0.000E+00 total cpu time spent up to now is 9201.7 secs total energy = -580627.46538504 Ry Harris-Foulkes estimate = -528737.11272944 Ry estimated scf accuracy < 3418068.71988957 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 10.5 negative rho (up, down): 4.495E+02 0.000E+00 total cpu time spent up to now is 9273.0 secs total energy = -592899.61787105 Ry Harris-Foulkes estimate = -580689.07876985 Ry estimated scf accuracy < 3470148.89890827 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 5.0 negative rho (up, down): 6.009E+02 0.000E+00 total cpu time spent up to now is 9321.4 secs total energy = 866531.43980685 Ry Harris-Foulkes estimate = -593076.83387017 Ry estimated scf accuracy < 3482611.40329630 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 15.1 negative rho (up, down): 5.241E+02 0.000E+00 total cpu time spent up to now is 9425.2 secs total energy = -976287.72729843 Ry Harris-Foulkes estimate =-1049342.89448258 Ry estimated scf accuracy < 3939979.11081304 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 11.0 negative rho (up, down): 2.021E+02 0.000E+00 total cpu time spent up to now is 9507.3 secs total energy = -155583.25173091 Ry Harris-Foulkes estimate = -981674.65319965 Ry estimated scf accuracy < 3872156.55013358 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 12.6 negative rho (up, down): 1.924E+02 0.000E+00 total cpu time spent up to now is 9601.1 secs total energy = -82124.75510822 Ry Harris-Foulkes estimate = -156714.99182118 Ry estimated scf accuracy < 3041373.05511342 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcS2.save init_run : 24.73s CPU 13.42s WALL ( 1 calls) electrons : 11672.58s CPU 9583.91s WALL ( 1 calls) Called by init_run: wfcinit : 22.72s CPU 12.11s WALL ( 1 calls) potinit : 0.20s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 10650.30s CPU 9044.53s WALL ( 101 calls) sum_band : 947.24s CPU 497.66s WALL ( 101 calls) v_of_rho : 3.04s CPU 1.62s WALL ( 101 calls) v_h : 0.20s CPU 0.11s WALL ( 101 calls) v_xc : 2.85s CPU 1.51s WALL ( 101 calls) newd : 67.13s CPU 37.14s WALL ( 101 calls) mix_rho : 2.34s CPU 1.19s WALL ( 101 calls) Called by c_bands: init_us_2 : 10.19s CPU 5.34s WALL ( 8526 calls) cegterg : 10486.36s CPU 8959.32s WALL ( 4857 calls) Called by sum_band: sum_band:bec : 198.01s CPU 100.50s WALL ( 4242 calls) addusdens : 19.27s CPU 13.11s WALL ( 101 calls) Called by *egterg: h_psi : 6178.74s CPU 4854.66s WALL ( 58050 calls) s_psi : 678.48s CPU 589.40s WALL ( 58050 calls) g_psi : 9.00s CPU 8.55s WALL ( 53151 calls) cdiaghg : 2383.54s CPU 2333.59s WALL ( 57966 calls) cegterg:over : 499.77s CPU 497.46s WALL ( 53151 calls) cegterg:upda : 338.44s CPU 314.69s WALL ( 53151 calls) cegterg:last : 231.51s CPU 230.50s WALL ( 13902 calls) cdiaghg:chol : 109.90s CPU 112.93s WALL ( 57966 calls) cdiaghg:inve : 82.04s CPU 83.03s WALL ( 57966 calls) cdiaghg:para : 174.24s CPU 176.80s WALL ( 115932 calls) Called by h_psi: h_psi:vloc : 4976.22s CPU 3830.64s WALL ( 58050 calls) h_psi:vnl : 1191.33s CPU 1014.64s WALL ( 58050 calls) add_vuspsi : 657.16s CPU 552.71s WALL ( 58050 calls) General routines calbec : 659.43s CPU 525.82s WALL ( 62292 calls) fft : 7.86s CPU 4.26s WALL ( 3133 calls) ffts : 0.85s CPU 0.45s WALL ( 808 calls) fftw : 5258.50s CPU 3890.69s WALL (20398300 calls) interpolate : 2.53s CPU 1.37s WALL ( 808 calls) davcio : 0.02s CPU 0.28s WALL ( 60 calls) Parallel routines fft_scatter : 2966.47s CPU 2525.20s WALL (20402241 calls) PWSCF : 3h15m CPU 2h40m WALL This run was terminated on: 19:19:41 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=