Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:22 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 54 23 6 2620 741 113 Max 55 24 7 2627 769 120 Sum 3959 1717 497 188983 54049 8447 bravais-lattice index = 14 lattice parameter (alat) = 10.4884 a.u. unit-cell volume = 1241.6913 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 433.0000 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)= 10.488357 celldm(2)= 1.101960 celldm(3)= 1.198227 celldm(4)= -0.426427 celldm(5)= -0.124952 celldm(6)= -0.322315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.355179 1.043151 0.000000 ) a(3) = ( -0.149721 -0.590740 1.031677 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.340486 0.340087 ) b(2) = ( 0.000000 0.958634 0.548915 ) b(3) = ( 0.000000 0.000000 0.969295 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) Pt 10.00 195.08400 Pt( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2423238), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4846476), wk = 0.0100000 k( 4) = ( 0.0000000 0.1917267 0.1097830), wk = 0.0200000 k( 5) = ( 0.0000000 0.1917267 0.3521068), wk = 0.0200000 k( 6) = ( 0.0000000 0.1917267 -0.3748647), wk = 0.0200000 k( 7) = ( 0.0000000 0.1917267 -0.1325408), wk = 0.0200000 k( 8) = ( 0.0000000 0.3834535 0.2195660), wk = 0.0200000 k( 9) = ( 0.0000000 0.3834535 0.4618898), wk = 0.0200000 k( 10) = ( 0.0000000 0.3834535 -0.2650817), wk = 0.0200000 k( 11) = ( 0.0000000 0.3834535 -0.0227579), wk = 0.0200000 k( 12) = ( 0.2000000 0.0680972 0.0680174), wk = 0.0200000 k( 13) = ( 0.2000000 0.0680972 0.3103412), wk = 0.0200000 k( 14) = ( 0.2000000 0.0680972 -0.4166303), wk = 0.0200000 k( 15) = ( 0.2000000 0.0680972 -0.1743064), wk = 0.0200000 k( 16) = ( 0.2000000 0.2598240 0.1778004), wk = 0.0200000 k( 17) = ( 0.2000000 0.2598240 0.4201242), wk = 0.0200000 k( 18) = ( 0.2000000 0.2598240 -0.3068473), wk = 0.0200000 k( 19) = ( 0.2000000 0.2598240 -0.0645235), wk = 0.0200000 k( 20) = ( 0.2000000 0.4515507 0.2875833), wk = 0.0200000 k( 21) = ( 0.2000000 0.4515507 0.5299071), wk = 0.0200000 k( 22) = ( 0.2000000 0.4515507 -0.1970643), wk = 0.0200000 k( 23) = ( 0.2000000 0.4515507 0.0452595), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3153562 -0.1515486), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3153562 0.0907752), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3153562 -0.6361962), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3153562 -0.3938724), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1236295 -0.0417656), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1236295 0.2005582), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1236295 -0.5264132), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1236295 -0.2840894), wk = 0.0200000 k( 32) = ( 0.4000000 0.1361945 0.1360348), wk = 0.0200000 k( 33) = ( 0.4000000 0.1361945 0.3783586), wk = 0.0200000 k( 34) = ( 0.4000000 0.1361945 -0.3486129), wk = 0.0200000 k( 35) = ( 0.4000000 0.1361945 -0.1062891), wk = 0.0200000 k( 36) = ( 0.4000000 0.3279212 0.2458177), wk = 0.0200000 k( 37) = ( 0.4000000 0.3279212 0.4881415), wk = 0.0200000 k( 38) = ( 0.4000000 0.3279212 -0.2388299), wk = 0.0200000 k( 39) = ( 0.4000000 0.3279212 0.0034939), wk = 0.0200000 k( 40) = ( 0.4000000 0.5196480 0.3556007), wk = 0.0200000 k( 41) = ( 0.4000000 0.5196480 0.5979245), wk = 0.0200000 k( 42) = ( 0.4000000 0.5196480 -0.1290469), wk = 0.0200000 k( 43) = ( 0.4000000 0.5196480 0.1132769), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2472590 -0.0835312), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2472590 0.1587926), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2472590 -0.5681788), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2472590 -0.3258550), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0555323 0.0262518), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0555323 0.2685756), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0555323 -0.4583959), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0555323 -0.2160720), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 188983 G-vectors FFT dimensions: ( 72, 80, 90) Smooth grid: 54049 G-vectors FFT dimensions: ( 45, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 190, 140) NL pseudopotentials 0.46 Mb ( 95, 316) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 2622) G-vector shells 0.02 Mb ( 2537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 190, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.35 Mb ( 316, 2, 140) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 115.99724, renormalised to 116.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 25.6 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 2.908E-03 0.000E+00 total cpu time spent up to now is 67.0 secs total energy = -777.47924140 Ry Harris-Foulkes estimate = -783.50660846 Ry estimated scf accuracy < 7.42953175 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 4.4 negative rho (up, down): 6.627E-03 0.000E+00 total cpu time spent up to now is 113.4 secs total energy = -775.48612490 Ry Harris-Foulkes estimate = -791.92133199 Ry estimated scf accuracy < 52.75828403 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 5.2 negative rho (up, down): 7.692E-03 0.000E+00 total cpu time spent up to now is 164.3 secs total energy = -781.01026226 Ry Harris-Foulkes estimate = -783.48253609 Ry estimated scf accuracy < 10.00693121 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 1.0 negative rho (up, down): 9.837E-03 0.000E+00 total cpu time spent up to now is 189.4 secs total energy = -782.04085548 Ry Harris-Foulkes estimate = -782.26616805 Ry estimated scf accuracy < 0.77728904 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 5.4 negative rho (up, down): 1.313E-02 0.000E+00 total cpu time spent up to now is 231.9 secs total energy = -782.19596832 Ry Harris-Foulkes estimate = -782.29310455 Ry estimated scf accuracy < 0.48385918 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 1.0 negative rho (up, down): 1.906E-02 0.000E+00 total cpu time spent up to now is 257.1 secs total energy = -782.19673273 Ry Harris-Foulkes estimate = -782.24421096 Ry estimated scf accuracy < 0.23248085 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.0 negative rho (up, down): 2.783E-02 0.000E+00 total cpu time spent up to now is 283.0 secs total energy = -782.19533262 Ry Harris-Foulkes estimate = -782.25554372 Ry estimated scf accuracy < 0.28430595 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.9 negative rho (up, down): 3.127E-02 0.000E+00 total cpu time spent up to now is 310.3 secs total energy = -782.22662135 Ry Harris-Foulkes estimate = -782.24703150 Ry estimated scf accuracy < 0.24946546 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.0 negative rho (up, down): 4.104E-02 0.000E+00 total cpu time spent up to now is 335.4 secs total energy = -782.23832763 Ry Harris-Foulkes estimate = -782.23608793 Ry estimated scf accuracy < 0.04035057 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 6.0 negative rho (up, down): 3.574E-02 0.000E+00 total cpu time spent up to now is 374.6 secs total energy = -782.22411768 Ry Harris-Foulkes estimate = -782.24819638 Ry estimated scf accuracy < 0.05268139 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.6 negative rho (up, down): 2.245E-02 0.000E+00 total cpu time spent up to now is 401.8 secs total energy = -782.19731726 Ry Harris-Foulkes estimate = -782.22520788 Ry estimated scf accuracy < 0.04163351 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 4.1 negative rho (up, down): 9.456E-03 0.000E+00 total cpu time spent up to now is 433.8 secs total energy = -782.20296422 Ry Harris-Foulkes estimate = -782.20378896 Ry estimated scf accuracy < 0.01930779 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.5 negative rho (up, down): 2.718E-03 0.000E+00 total cpu time spent up to now is 466.7 secs total energy = -782.20798246 Ry Harris-Foulkes estimate = -782.20614397 Ry estimated scf accuracy < 0.00860289 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 5.2 total cpu time spent up to now is 500.2 secs total energy = -782.20275606 Ry Harris-Foulkes estimate = -782.20947117 Ry estimated scf accuracy < 0.00315804 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 5.6 negative rho (up, down): 2.103E-03 0.000E+00 total cpu time spent up to now is 537.1 secs total energy = -782.21869993 Ry Harris-Foulkes estimate = -782.20346650 Ry estimated scf accuracy < 0.00411120 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 3.7 negative rho (up, down): 5.610E-03 0.000E+00 total cpu time spent up to now is 567.3 secs total energy = -782.22273240 Ry Harris-Foulkes estimate = -782.21907066 Ry estimated scf accuracy < 0.00222057 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 4.9 negative rho (up, down): 2.294E-02 0.000E+00 total cpu time spent up to now is 601.3 secs total energy = -782.22840312 Ry Harris-Foulkes estimate = -782.22309468 Ry estimated scf accuracy < 0.00233451 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.6 negative rho (up, down): 4.534E-02 0.000E+00 total cpu time spent up to now is 651.3 secs total energy = -782.23900151 Ry Harris-Foulkes estimate = -782.23186952 Ry estimated scf accuracy < 0.00219423 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 5.2 negative rho (up, down): 1.836E-02 0.000E+00 total cpu time spent up to now is 702.2 secs total energy = -782.16932856 Ry Harris-Foulkes estimate = -782.25325855 Ry estimated scf accuracy < 0.01577834 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.89E-06, avg # of iterations = 6.4 negative rho (up, down): 8.081E-03 0.000E+00 total cpu time spent up to now is 755.0 secs total energy = -782.20446843 Ry Harris-Foulkes estimate = -782.19187949 Ry estimated scf accuracy < 0.00286525 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 6.8 negative rho (up, down): 5.246E-04 0.000E+00 total cpu time spent up to now is 800.8 secs total energy = -782.20247111 Ry Harris-Foulkes estimate = -782.20606007 Ry estimated scf accuracy < 0.00182112 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 5.4 negative rho (up, down): 4.487E-04 0.000E+00 total cpu time spent up to now is 840.2 secs total energy = -782.21194623 Ry Harris-Foulkes estimate = -782.20361170 Ry estimated scf accuracy < 0.00296231 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 865.5 secs total energy = -782.20849710 Ry Harris-Foulkes estimate = -782.21196655 Ry estimated scf accuracy < 0.00306955 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 3.0 total cpu time spent up to now is 893.9 secs total energy = -782.20605484 Ry Harris-Foulkes estimate = -782.20859015 Ry estimated scf accuracy < 0.00388832 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 3.0 negative rho (up, down): 2.379E-05 0.000E+00 total cpu time spent up to now is 921.5 secs total energy = -782.21346925 Ry Harris-Foulkes estimate = -782.20608243 Ry estimated scf accuracy < 0.00488214 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 952.7 secs total energy = -782.20732154 Ry Harris-Foulkes estimate = -782.21353153 Ry estimated scf accuracy < 0.00340303 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 3.1 negative rho (up, down): 5.026E-03 0.000E+00 total cpu time spent up to now is 981.0 secs total energy = -782.22278303 Ry Harris-Foulkes estimate = -782.20737368 Ry estimated scf accuracy < 0.00478992 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-06, avg # of iterations = 5.1 negative rho (up, down): 4.489E-02 0.000E+00 total cpu time spent up to now is 1019.8 secs total energy = -782.21998342 Ry Harris-Foulkes estimate = -782.22392219 Ry estimated scf accuracy < 0.00167476 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.44E-06, avg # of iterations = 6.5 negative rho (up, down): 5.145E-02 0.000E+00 total cpu time spent up to now is 1074.9 secs total energy = -782.25325013 Ry Harris-Foulkes estimate = -782.24761307 Ry estimated scf accuracy < 0.01359452 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 6.2 negative rho (up, down): 1.372E-01 0.000E+00 total cpu time spent up to now is 1128.6 secs total energy = -782.26544063 Ry Harris-Foulkes estimate = -782.25631917 Ry estimated scf accuracy < 0.03132032 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 5.0 negative rho (up, down): 1.511E-01 0.000E+00 total cpu time spent up to now is 1175.2 secs total energy = -782.26800345 Ry Harris-Foulkes estimate = -782.26823926 Ry estimated scf accuracy < 0.00057609 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 3.0 negative rho (up, down): 1.399E-01 0.000E+00 total cpu time spent up to now is 1204.4 secs total energy = -782.26884172 Ry Harris-Foulkes estimate = -782.26810712 Ry estimated scf accuracy < 0.00068763 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 3.2 negative rho (up, down): 1.069E-01 0.000E+00 total cpu time spent up to now is 1233.9 secs total energy = -782.26595778 Ry Harris-Foulkes estimate = -782.26891905 Ry estimated scf accuracy < 0.00032200 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 6.178E-02 0.000E+00 total cpu time spent up to now is 1287.4 secs total energy = -782.21265863 Ry Harris-Foulkes estimate = -782.27206871 Ry estimated scf accuracy < 0.01977599 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.5 negative rho (up, down): 4.602E-02 0.000E+00 total cpu time spent up to now is 1337.4 secs total energy = -782.17750208 Ry Harris-Foulkes estimate = -782.21343157 Ry estimated scf accuracy < 0.03867448 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 4.445E-02 0.000E+00 total cpu time spent up to now is 1388.1 secs total energy = -782.19682714 Ry Harris-Foulkes estimate = -782.17988674 Ry estimated scf accuracy < 0.02611948 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.1 negative rho (up, down): 8.489E-02 0.000E+00 total cpu time spent up to now is 1428.6 secs total energy = -782.25169930 Ry Harris-Foulkes estimate = -782.19704243 Ry estimated scf accuracy < 0.02225125 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.191E-01 0.000E+00 total cpu time spent up to now is 1481.8 secs total energy = -782.25440462 Ry Harris-Foulkes estimate = -782.25579116 Ry estimated scf accuracy < 0.02792386 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.1 negative rho (up, down): 1.235E-01 0.000E+00 total cpu time spent up to now is 1527.4 secs total energy = -782.24177857 Ry Harris-Foulkes estimate = -782.25615553 Ry estimated scf accuracy < 0.01648094 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.116E-01 0.000E+00 total cpu time spent up to now is 1579.1 secs total energy = -782.25669977 Ry Harris-Foulkes estimate = -782.24432500 Ry estimated scf accuracy < 0.00407656 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.081E-01 0.000E+00 total cpu time spent up to now is 1629.8 secs total energy = -782.23991999 Ry Harris-Foulkes estimate = -782.25977728 Ry estimated scf accuracy < 0.02113958 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.9 negative rho (up, down): 8.601E-02 0.000E+00 total cpu time spent up to now is 1666.0 secs total energy = -782.21473697 Ry Harris-Foulkes estimate = -782.24005501 Ry estimated scf accuracy < 0.02062174 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.8 negative rho (up, down): 9.402E-02 0.000E+00 total cpu time spent up to now is 1719.3 secs total energy = -782.23224791 Ry Harris-Foulkes estimate = -782.21611906 Ry estimated scf accuracy < 0.02108564 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.0 negative rho (up, down): 1.066E-01 0.000E+00 total cpu time spent up to now is 1754.7 secs total energy = -782.25137046 Ry Harris-Foulkes estimate = -782.23248081 Ry estimated scf accuracy < 0.01424638 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 7.752E-02 0.000E+00 total cpu time spent up to now is 1805.8 secs total energy = -782.21118351 Ry Harris-Foulkes estimate = -782.25396418 Ry estimated scf accuracy < 0.03191954 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.2 negative rho (up, down): 9.404E-02 0.000E+00 total cpu time spent up to now is 1861.8 secs total energy = -782.21516334 Ry Harris-Foulkes estimate = -782.21298567 Ry estimated scf accuracy < 0.04413031 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.1 negative rho (up, down): 1.061E-01 0.000E+00 total cpu time spent up to now is 1915.1 secs total energy = -782.24667678 Ry Harris-Foulkes estimate = -782.21649605 Ry estimated scf accuracy < 0.01713229 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.067E-01 0.000E+00 total cpu time spent up to now is 1966.1 secs total energy = -782.22781400 Ry Harris-Foulkes estimate = -782.24981645 Ry estimated scf accuracy < 0.03830719 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.1 negative rho (up, down): 1.103E-01 0.000E+00 total cpu time spent up to now is 2004.7 secs total energy = -782.19405304 Ry Harris-Foulkes estimate = -782.22818592 Ry estimated scf accuracy < 0.03540462 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.051E-01 0.000E+00 total cpu time spent up to now is 2059.3 secs total energy = -782.24312868 Ry Harris-Foulkes estimate = -782.20518821 Ry estimated scf accuracy < 0.00966358 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.060E-01 0.000E+00 total cpu time spent up to now is 2111.0 secs total energy = -782.23603432 Ry Harris-Foulkes estimate = -782.24553355 Ry estimated scf accuracy < 0.02132367 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.2 negative rho (up, down): 1.068E-01 0.000E+00 total cpu time spent up to now is 2157.1 secs total energy = -782.24500616 Ry Harris-Foulkes estimate = -782.23703350 Ry estimated scf accuracy < 0.00939489 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.0 negative rho (up, down): 1.063E-01 0.000E+00 total cpu time spent up to now is 2189.0 secs total energy = -782.24861532 Ry Harris-Foulkes estimate = -782.24514515 Ry estimated scf accuracy < 0.00860489 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.8 negative rho (up, down): 1.015E-01 0.000E+00 total cpu time spent up to now is 2220.0 secs total energy = -782.24261948 Ry Harris-Foulkes estimate = -782.24868132 Ry estimated scf accuracy < 0.00933290 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.3 negative rho (up, down): 1.201E-01 0.000E+00 total cpu time spent up to now is 2270.2 secs total energy = -782.19338917 Ry Harris-Foulkes estimate = -782.24676258 Ry estimated scf accuracy < 0.01723581 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.1 negative rho (up, down): 1.167E-01 0.000E+00 total cpu time spent up to now is 2326.2 secs total energy = -782.23952988 Ry Harris-Foulkes estimate = -782.22347063 Ry estimated scf accuracy < 0.01933831 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.2 negative rho (up, down): 1.225E-01 0.000E+00 total cpu time spent up to now is 2367.2 secs total energy = -782.22605477 Ry Harris-Foulkes estimate = -782.23975135 Ry estimated scf accuracy < 0.02503527 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.392E-01 0.000E+00 total cpu time spent up to now is 2420.6 secs total energy = -782.24139165 Ry Harris-Foulkes estimate = -782.22784321 Ry estimated scf accuracy < 0.00908416 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.574E-01 0.000E+00 total cpu time spent up to now is 2472.0 secs total energy = -782.23794961 Ry Harris-Foulkes estimate = -782.24537464 Ry estimated scf accuracy < 0.00952496 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.7 negative rho (up, down): 1.510E-01 0.000E+00 total cpu time spent up to now is 2523.2 secs total energy = -782.24770604 Ry Harris-Foulkes estimate = -782.24100538 Ry estimated scf accuracy < 0.00728615 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.1 negative rho (up, down): 1.583E-01 0.000E+00 total cpu time spent up to now is 2571.7 secs total energy = -782.23874248 Ry Harris-Foulkes estimate = -782.24836378 Ry estimated scf accuracy < 0.01017313 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.7 negative rho (up, down): 1.611E-01 0.000E+00 total cpu time spent up to now is 2619.6 secs total energy = -782.23548733 Ry Harris-Foulkes estimate = -782.23968390 Ry estimated scf accuracy < 0.00965519 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.4 negative rho (up, down): 1.602E-01 0.000E+00 total cpu time spent up to now is 2659.7 secs total energy = -782.23663059 Ry Harris-Foulkes estimate = -782.23625962 Ry estimated scf accuracy < 0.01261222 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.0 negative rho (up, down): 1.308E-01 0.000E+00 total cpu time spent up to now is 2697.1 secs total energy = -782.25758506 Ry Harris-Foulkes estimate = -782.23717638 Ry estimated scf accuracy < 0.00779284 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.1 negative rho (up, down): 1.267E-01 0.000E+00 total cpu time spent up to now is 2753.2 secs total energy = -782.26060241 Ry Harris-Foulkes estimate = -782.26641925 Ry estimated scf accuracy < 0.01055208 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.4 negative rho (up, down): 1.524E-01 0.000E+00 total cpu time spent up to now is 2804.9 secs total energy = -782.24162005 Ry Harris-Foulkes estimate = -782.26224688 Ry estimated scf accuracy < 0.01581552 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.464E-01 0.000E+00 total cpu time spent up to now is 2858.2 secs total energy = -782.26360863 Ry Harris-Foulkes estimate = -782.25280755 Ry estimated scf accuracy < 0.00326075 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.650E-01 0.000E+00 total cpu time spent up to now is 2912.6 secs total energy = -782.26486123 Ry Harris-Foulkes estimate = -782.26881175 Ry estimated scf accuracy < 0.00483611 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.1 negative rho (up, down): 1.814E-01 0.000E+00 total cpu time spent up to now is 2964.4 secs total energy = -782.25704680 Ry Harris-Foulkes estimate = -782.26708009 Ry estimated scf accuracy < 0.00842278 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.7 negative rho (up, down): 1.775E-01 0.000E+00 total cpu time spent up to now is 3014.2 secs total energy = -782.26819951 Ry Harris-Foulkes estimate = -782.26029673 Ry estimated scf accuracy < 0.00052179 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.795E-01 0.000E+00 total cpu time spent up to now is 3064.1 secs total energy = -782.26625682 Ry Harris-Foulkes estimate = -782.26892765 Ry estimated scf accuracy < 0.00174432 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.4 negative rho (up, down): 1.721E-01 0.000E+00 total cpu time spent up to now is 3103.0 secs total energy = -782.26704754 Ry Harris-Foulkes estimate = -782.26657553 Ry estimated scf accuracy < 0.00100954 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.762E-01 0.000E+00 total cpu time spent up to now is 3152.2 secs total energy = -782.26450074 Ry Harris-Foulkes estimate = -782.26811953 Ry estimated scf accuracy < 0.00452545 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.0 negative rho (up, down): 1.752E-01 0.000E+00 total cpu time spent up to now is 3185.5 secs total energy = -782.26319057 Ry Harris-Foulkes estimate = -782.26475568 Ry estimated scf accuracy < 0.00438541 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.697E-01 0.000E+00 total cpu time spent up to now is 3220.3 secs total energy = -782.25660772 Ry Harris-Foulkes estimate = -782.26332029 Ry estimated scf accuracy < 0.00593808 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.718E-01 0.000E+00 total cpu time spent up to now is 3256.4 secs total energy = -782.25823660 Ry Harris-Foulkes estimate = -782.25682985 Ry estimated scf accuracy < 0.00540753 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.757E-01 0.000E+00 total cpu time spent up to now is 3299.0 secs total energy = -782.25866810 Ry Harris-Foulkes estimate = -782.25908242 Ry estimated scf accuracy < 0.00564866 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.1 negative rho (up, down): 1.742E-01 0.000E+00 total cpu time spent up to now is 3338.4 secs total energy = -782.26362379 Ry Harris-Foulkes estimate = -782.25910053 Ry estimated scf accuracy < 0.00175058 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.0 negative rho (up, down): 1.734E-01 0.000E+00 total cpu time spent up to now is 3369.0 secs total energy = -782.26549465 Ry Harris-Foulkes estimate = -782.26371748 Ry estimated scf accuracy < 0.00147944 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 3.2 negative rho (up, down): 1.722E-01 0.000E+00 total cpu time spent up to now is 3397.9 secs total energy = -782.26530649 Ry Harris-Foulkes estimate = -782.26553727 Ry estimated scf accuracy < 0.00185840 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.725E-01 0.000E+00 total cpu time spent up to now is 3437.6 secs total energy = -782.26224961 Ry Harris-Foulkes estimate = -782.26572338 Ry estimated scf accuracy < 0.00449548 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.712E-01 0.000E+00 total cpu time spent up to now is 3469.8 secs total energy = -782.25943405 Ry Harris-Foulkes estimate = -782.26238195 Ry estimated scf accuracy < 0.00266208 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.763E-01 0.000E+00 total cpu time spent up to now is 3507.0 secs total energy = -782.26478260 Ry Harris-Foulkes estimate = -782.25973800 Ry estimated scf accuracy < 0.00325917 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.798E-01 0.000E+00 total cpu time spent up to now is 3548.2 secs total energy = -782.26400329 Ry Harris-Foulkes estimate = -782.26535436 Ry estimated scf accuracy < 0.00194466 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.780E-01 0.000E+00 total cpu time spent up to now is 3601.2 secs total energy = -782.26844727 Ry Harris-Foulkes estimate = -782.26573010 Ry estimated scf accuracy < 0.00077685 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 5.0 negative rho (up, down): 1.783E-01 0.000E+00 total cpu time spent up to now is 3652.4 secs total energy = -782.26835001 Ry Harris-Foulkes estimate = -782.26970749 Ry estimated scf accuracy < 0.00109586 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 4.0 negative rho (up, down): 1.792E-01 0.000E+00 total cpu time spent up to now is 3688.5 secs total energy = -782.26920659 Ry Harris-Foulkes estimate = -782.26865275 Ry estimated scf accuracy < 0.00041318 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 2.0 negative rho (up, down): 1.797E-01 0.000E+00 total cpu time spent up to now is 3714.9 secs total energy = -782.26935795 Ry Harris-Foulkes estimate = -782.26925956 Ry estimated scf accuracy < 0.00012876 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 4.0 negative rho (up, down): 1.797E-01 0.000E+00 total cpu time spent up to now is 3747.6 secs total energy = -782.26949197 Ry Harris-Foulkes estimate = -782.26941233 Ry estimated scf accuracy < 0.00006685 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 4.0 negative rho (up, down): 1.800E-01 0.000E+00 total cpu time spent up to now is 3780.5 secs total energy = -782.26947444 Ry Harris-Foulkes estimate = -782.26952406 Ry estimated scf accuracy < 0.00003322 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 4.0 negative rho (up, down): 1.804E-01 0.000E+00 total cpu time spent up to now is 3814.6 secs total energy = -782.26942940 Ry Harris-Foulkes estimate = -782.26949288 Ry estimated scf accuracy < 0.00003638 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 4.0 negative rho (up, down): 1.806E-01 0.000E+00 total cpu time spent up to now is 3848.7 secs total energy = -782.26940899 Ry Harris-Foulkes estimate = -782.26944525 Ry estimated scf accuracy < 0.00004504 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 4.0 negative rho (up, down): 1.801E-01 0.000E+00 total cpu time spent up to now is 3879.2 secs total energy = -782.26922125 Ry Harris-Foulkes estimate = -782.26941245 Ry estimated scf accuracy < 0.00006179 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 4.6 negative rho (up, down): 1.800E-01 0.000E+00 total cpu time spent up to now is 3917.9 secs total energy = -782.26941924 Ry Harris-Foulkes estimate = -782.26925725 Ry estimated scf accuracy < 0.00005567 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 3.0 negative rho (up, down): 1.795E-01 0.000E+00 total cpu time spent up to now is 3947.5 secs total energy = -782.26937384 Ry Harris-Foulkes estimate = -782.26942447 Ry estimated scf accuracy < 0.00001991 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 4.0 negative rho (up, down): 1.792E-01 0.000E+00 total cpu time spent up to now is 3982.5 secs total energy = -782.26945856 Ry Harris-Foulkes estimate = -782.26938527 Ry estimated scf accuracy < 0.00001392 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 negative rho (up, down): 1.790E-01 0.000E+00 total cpu time spent up to now is 4011.0 secs total energy = -782.26945535 Ry Harris-Foulkes estimate = -782.26946037 Ry estimated scf accuracy < 0.00002285 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.7 negative rho (up, down): 1.787E-01 0.000E+00 total cpu time spent up to now is 4041.2 secs total energy = -782.26946343 Ry Harris-Foulkes estimate = -782.26945768 Ry estimated scf accuracy < 0.00002332 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.9 negative rho (up, down): 1.788E-01 0.000E+00 total cpu time spent up to now is 4069.1 secs total energy = -782.26947002 Ry Harris-Foulkes estimate = -782.26946428 Ry estimated scf accuracy < 0.00002650 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 negative rho (up, down): 1.782E-01 0.000E+00 total cpu time spent up to now is 4094.4 secs total energy = -782.26944050 Ry Harris-Foulkes estimate = -782.26947006 Ry estimated scf accuracy < 0.00002503 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Pt2PbO4.save init_run : 24.48s CPU 13.14s WALL ( 1 calls) electrons : 5870.39s CPU 4069.96s WALL ( 1 calls) Called by init_run: wfcinit : 22.77s CPU 12.01s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 4957.59s CPU 3576.55s WALL ( 100 calls) sum_band : 859.20s CPU 461.93s WALL ( 100 calls) v_of_rho : 4.88s CPU 2.55s WALL ( 101 calls) v_h : 0.86s CPU 0.44s WALL ( 101 calls) v_xc : 4.02s CPU 2.11s WALL ( 101 calls) newd : 44.41s CPU 25.50s WALL ( 101 calls) mix_rho : 2.91s CPU 1.52s WALL ( 100 calls) Called by c_bands: init_us_2 : 6.41s CPU 3.46s WALL ( 10251 calls) cegterg : 4875.04s CPU 3533.38s WALL ( 5100 calls) Called by sum_band: sum_band:bec : 139.37s CPU 70.73s WALL ( 5100 calls) addusdens : 16.08s CPU 10.51s WALL ( 100 calls) Called by *egterg: h_psi : 3057.38s CPU 1995.85s WALL ( 26434 calls) s_psi : 241.74s CPU 158.90s WALL ( 26434 calls) g_psi : 2.52s CPU 1.80s WALL ( 21283 calls) cdiaghg : 1149.80s CPU 1038.80s WALL ( 26383 calls) cegterg:over : 161.32s CPU 143.72s WALL ( 21283 calls) cegterg:upda : 113.59s CPU 85.22s WALL ( 21283 calls) cegterg:last : 36.80s CPU 36.77s WALL ( 6059 calls) cdiaghg:chol : 54.21s CPU 49.63s WALL ( 26383 calls) cdiaghg:inve : 40.61s CPU 37.41s WALL ( 26383 calls) cdiaghg:para : 79.15s CPU 76.52s WALL ( 52766 calls) Called by h_psi: h_psi:vloc : 2555.31s CPU 1665.68s WALL ( 26434 calls) h_psi:vnl : 497.52s CPU 327.36s WALL ( 26434 calls) add_vuspsi : 282.22s CPU 181.33s WALL ( 26434 calls) General routines calbec : 315.72s CPU 197.51s WALL ( 31534 calls) fft : 10.79s CPU 5.77s WALL ( 3123 calls) ffts : 0.72s CPU 0.41s WALL ( 804 calls) fftw : 2966.90s CPU 1874.76s WALL (10187516 calls) interpolate : 2.24s CPU 1.23s WALL ( 804 calls) davcio : 0.01s CPU 0.21s WALL ( 69 calls) Parallel routines fft_scatter : 1882.94s CPU 1226.75s WALL (10191443 calls) PWSCF : 1h38m CPU 1h 8m WALL This run was terminated on: 18:21:41 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=