Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:47 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 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 48 47 13 1797 1756 268 Max 49 48 14 1801 1775 273 Sum 3481 3429 981 129479 127007 19477 bravais-lattice index = 14 lattice parameter (alat) = 11.9527 a.u. unit-cell volume = 1314.5510 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 11.952712 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0160000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0160000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0160000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0160000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0160000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0160000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0160000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0160000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0160000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0160000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0160000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0160000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0160000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0160000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0160000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0160000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2121320 0.1224745), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2121320 0.3674235), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4242641 0.2449490), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4242641 0.4898979), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0707107 0.1224745), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0707107 0.3674235), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2828427 0.2449490), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2828427 0.4898979), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4949747 0.3674235), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4949747 -0.1224745), wk = 0.0160000 k( 50) = ( -0.2000000 0.3535534 -0.1224745), wk = 0.0160000 k( 51) = ( -0.2000000 0.3535534 0.3674235), wk = 0.0160000 k( 52) = ( -0.2000000 0.1414214 0.2449490), wk = 0.0160000 k( 53) = ( -0.2000000 0.1414214 0.4898979), wk = 0.0160000 k( 54) = ( -0.4000000 -0.1414214 0.2449490), wk = 0.0160000 k( 55) = ( -0.4000000 -0.1414214 0.4898979), wk = 0.0160000 k( 56) = ( -0.4000000 -0.3535534 0.3674235), wk = 0.0160000 k( 57) = ( -0.4000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 58) = ( -0.4000000 -0.5656854 0.4898979), wk = 0.0160000 k( 59) = ( -0.4000000 -0.5656854 0.9797959), wk = 0.0160000 k( 60) = ( -0.4000000 0.2828427 0.2449490), wk = 0.0160000 k( 61) = ( -0.4000000 0.2828427 0.4898979), wk = 0.0160000 k( 62) = ( -0.4000000 0.0707107 0.1224745), wk = 0.0160000 k( 63) = ( -0.4000000 0.0707107 0.3674235), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 129479 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 127007 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 442, 224) NL pseudopotentials 1.42 Mb ( 221, 420) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1799) G-vector shells 0.00 Mb ( 459) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.04 Mb ( 442, 896) Each subspace H/S matrix 0.34 Mb ( 149, 149) Each matrix 2.87 Mb ( 420, 2, 224) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 185.99005, renormalised to 186.00000 Starting wfc are 246 randomized atomic wfcs total cpu time spent up to now is 27.0 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 104.0 secs total energy = -1912.65443531 Ry Harris-Foulkes estimate = -1922.52505425 Ry estimated scf accuracy < 11.98496496 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-03, avg # of iterations = 5.5 total cpu time spent up to now is 247.3 secs total energy = -1902.87393886 Ry Harris-Foulkes estimate = -1945.63231104 Ry estimated scf accuracy < 170.50264508 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-03, avg # of iterations = 4.0 total cpu time spent up to now is 369.5 secs total energy = -1919.99195276 Ry Harris-Foulkes estimate = -1921.18550224 Ry estimated scf accuracy < 28.98929537 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 428.4 secs total energy = -1920.20113814 Ry Harris-Foulkes estimate = -1920.56757374 Ry estimated scf accuracy < 2.08431853 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 488.3 secs total energy = -1920.28882611 Ry Harris-Foulkes estimate = -1920.41046033 Ry estimated scf accuracy < 4.85807684 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 547.1 secs total energy = -1920.08718424 Ry Harris-Foulkes estimate = -1920.62687145 Ry estimated scf accuracy < 16.25422998 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 606.5 secs total energy = -1920.22336921 Ry Harris-Foulkes estimate = -1920.30942840 Ry estimated scf accuracy < 2.42040414 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 665.1 secs total energy = -1920.06837177 Ry Harris-Foulkes estimate = -1920.56169692 Ry estimated scf accuracy < 13.77536338 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 724.1 secs total energy = -1920.21320992 Ry Harris-Foulkes estimate = -1920.25544543 Ry estimated scf accuracy < 0.35335884 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 7.3 total cpu time spent up to now is 819.3 secs total energy = -1920.19805304 Ry Harris-Foulkes estimate = -1920.36881665 Ry estimated scf accuracy < 4.95970698 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.1 total cpu time spent up to now is 880.2 secs total energy = -1920.24218487 Ry Harris-Foulkes estimate = -1920.29942715 Ry estimated scf accuracy < 1.41829344 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.1 total cpu time spent up to now is 940.0 secs total energy = -1920.26014089 Ry Harris-Foulkes estimate = -1920.30152809 Ry estimated scf accuracy < 1.01201309 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 1.0 total cpu time spent up to now is 999.9 secs total energy = -1920.26725551 Ry Harris-Foulkes estimate = -1920.27704784 Ry estimated scf accuracy < 0.07770623 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 5.9 total cpu time spent up to now is 1085.4 secs total energy = -1920.22289978 Ry Harris-Foulkes estimate = -1920.33277394 Ry estimated scf accuracy < 3.46353088 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1149.3 secs total energy = -1920.27502028 Ry Harris-Foulkes estimate = -1920.27709972 Ry estimated scf accuracy < 0.04728056 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1209.3 secs total energy = -1920.27154613 Ry Harris-Foulkes estimate = -1920.27828904 Ry estimated scf accuracy < 0.29580039 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1269.5 secs total energy = -1920.26954252 Ry Harris-Foulkes estimate = -1920.28067058 Ry estimated scf accuracy < 0.38085701 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1328.6 secs total energy = -1920.25444589 Ry Harris-Foulkes estimate = -1920.29984899 Ry estimated scf accuracy < 2.59267785 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1389.1 secs total energy = -1920.27540167 Ry Harris-Foulkes estimate = -1920.27726398 Ry estimated scf accuracy < 0.05291917 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1448.0 secs total energy = -1920.27412648 Ry Harris-Foulkes estimate = -1920.27742880 Ry estimated scf accuracy < 0.08406556 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1508.2 secs total energy = -1920.27182398 Ry Harris-Foulkes estimate = -1920.27968720 Ry estimated scf accuracy < 0.22523195 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1567.3 secs total energy = -1920.27124943 Ry Harris-Foulkes estimate = -1920.28145773 Ry estimated scf accuracy < 0.35781066 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1627.3 secs total energy = -1920.27521829 Ry Harris-Foulkes estimate = -1920.27723374 Ry estimated scf accuracy < 0.03532666 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1687.3 secs total energy = -1920.27079792 Ry Harris-Foulkes estimate = -1920.28132860 Ry estimated scf accuracy < 0.33968611 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1747.1 secs total energy = -1920.27491212 Ry Harris-Foulkes estimate = -1920.27830909 Ry estimated scf accuracy < 0.09844265 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1807.1 secs total energy = -1920.27485352 Ry Harris-Foulkes estimate = -1920.27766810 Ry estimated scf accuracy < 0.12353971 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1867.1 secs total energy = -1920.27582131 Ry Harris-Foulkes estimate = -1920.27706889 Ry estimated scf accuracy < 0.05523207 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1926.2 secs total energy = -1920.27587109 Ry Harris-Foulkes estimate = -1920.27678050 Ry estimated scf accuracy < 0.03915288 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1986.9 secs total energy = -1920.27601923 Ry Harris-Foulkes estimate = -1920.27693213 Ry estimated scf accuracy < 0.02582528 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2046.1 secs total energy = -1920.27269082 Ry Harris-Foulkes estimate = -1920.27968511 Ry estimated scf accuracy < 0.24611692 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2106.4 secs total energy = -1920.27514536 Ry Harris-Foulkes estimate = -1920.27740945 Ry estimated scf accuracy < 0.06880741 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2165.6 secs total energy = -1920.27360428 Ry Harris-Foulkes estimate = -1920.27940567 Ry estimated scf accuracy < 0.21226455 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2225.6 secs total energy = -1920.27622177 Ry Harris-Foulkes estimate = -1920.27662069 Ry estimated scf accuracy < 0.00377381 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 8.1 total cpu time spent up to now is 2322.1 secs total energy = -1920.27366467 Ry Harris-Foulkes estimate = -1920.27928263 Ry estimated scf accuracy < 0.19416673 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 2.4 total cpu time spent up to now is 2389.2 secs total energy = -1920.27634376 Ry Harris-Foulkes estimate = -1920.27661151 Ry estimated scf accuracy < 0.00828574 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.1 total cpu time spent up to now is 2449.3 secs total energy = -1920.27615292 Ry Harris-Foulkes estimate = -1920.27663718 Ry estimated scf accuracy < 0.01415308 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.3 total cpu time spent up to now is 2510.4 secs total energy = -1920.27570350 Ry Harris-Foulkes estimate = -1920.27715305 Ry estimated scf accuracy < 0.07004897 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.5 total cpu time spent up to now is 2572.6 secs total energy = -1920.27431286 Ry Harris-Foulkes estimate = -1920.27850844 Ry estimated scf accuracy < 0.27361142 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.6 total cpu time spent up to now is 2635.1 secs total energy = -1920.27637793 Ry Harris-Foulkes estimate = -1920.27662048 Ry estimated scf accuracy < 0.00808038 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2696.2 secs total energy = -1920.27633602 Ry Harris-Foulkes estimate = -1920.27656842 Ry estimated scf accuracy < 0.00526738 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2755.8 secs total energy = -1920.27609207 Ry Harris-Foulkes estimate = -1920.27687138 Ry estimated scf accuracy < 0.02688902 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2815.7 secs total energy = -1920.27621614 Ry Harris-Foulkes estimate = -1920.27677385 Ry estimated scf accuracy < 0.01937359 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2876.0 secs total energy = -1920.27642912 Ry Harris-Foulkes estimate = -1920.27658941 Ry estimated scf accuracy < 0.00329852 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2935.4 secs total energy = -1920.27619432 Ry Harris-Foulkes estimate = -1920.27671658 Ry estimated scf accuracy < 0.01425880 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.5 total cpu time spent up to now is 2998.4 secs total energy = -1920.27484896 Ry Harris-Foulkes estimate = -1920.27823518 Ry estimated scf accuracy < 0.10831148 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.3 total cpu time spent up to now is 3059.1 secs total energy = -1920.27641838 Ry Harris-Foulkes estimate = -1920.27656449 Ry estimated scf accuracy < 0.00339725 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3118.6 secs total energy = -1920.27641251 Ry Harris-Foulkes estimate = -1920.27660560 Ry estimated scf accuracy < 0.01057846 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3179.2 secs total energy = -1920.27642242 Ry Harris-Foulkes estimate = -1920.27657665 Ry estimated scf accuracy < 0.00849820 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3238.5 secs total energy = -1920.27645631 Ry Harris-Foulkes estimate = -1920.27653831 Ry estimated scf accuracy < 0.00164673 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3299.7 secs total energy = -1920.27622671 Ry Harris-Foulkes estimate = -1920.27673863 Ry estimated scf accuracy < 0.01961095 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3359.2 secs total energy = -1920.27631315 Ry Harris-Foulkes estimate = -1920.27666015 Ry estimated scf accuracy < 0.01094645 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3419.1 secs total energy = -1920.27600295 Ry Harris-Foulkes estimate = -1920.27702034 Ry estimated scf accuracy < 0.03654031 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3479.1 secs total energy = -1920.27648509 Ry Harris-Foulkes estimate = -1920.27652597 Ry estimated scf accuracy < 0.00050116 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.1 total cpu time spent up to now is 3539.2 secs total energy = -1920.27631070 Ry Harris-Foulkes estimate = -1920.27671785 Ry estimated scf accuracy < 0.01417119 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3600.3 secs total energy = -1920.27649181 Ry Harris-Foulkes estimate = -1920.27652247 Ry estimated scf accuracy < 0.00073039 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3660.2 secs total energy = -1920.27647571 Ry Harris-Foulkes estimate = -1920.27653356 Ry estimated scf accuracy < 0.00148439 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3719.7 secs total energy = -1920.27644283 Ry Harris-Foulkes estimate = -1920.27657231 Ry estimated scf accuracy < 0.00651453 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3780.3 secs total energy = -1920.27640700 Ry Harris-Foulkes estimate = -1920.27660293 Ry estimated scf accuracy < 0.01053780 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3839.7 secs total energy = -1920.27648330 Ry Harris-Foulkes estimate = -1920.27654106 Ry estimated scf accuracy < 0.00198025 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3901.0 secs total energy = -1920.27649875 Ry Harris-Foulkes estimate = -1920.27651815 Ry estimated scf accuracy < 0.00051560 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3960.6 secs total energy = -1920.27646798 Ry Harris-Foulkes estimate = -1920.27655497 Ry estimated scf accuracy < 0.00317857 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4020.5 secs total energy = -1920.27649121 Ry Harris-Foulkes estimate = -1920.27653061 Ry estimated scf accuracy < 0.00129844 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4080.5 secs total energy = -1920.27650615 Ry Harris-Foulkes estimate = -1920.27652020 Ry estimated scf accuracy < 0.00032866 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4140.7 secs total energy = -1920.27649584 Ry Harris-Foulkes estimate = -1920.27652181 Ry estimated scf accuracy < 0.00062685 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4201.7 secs total energy = -1920.27644692 Ry Harris-Foulkes estimate = -1920.27657505 Ry estimated scf accuracy < 0.00394529 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4261.7 secs total energy = -1920.27650749 Ry Harris-Foulkes estimate = -1920.27651595 Ry estimated scf accuracy < 0.00015662 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4321.2 secs total energy = -1920.27649766 Ry Harris-Foulkes estimate = -1920.27652759 Ry estimated scf accuracy < 0.00174089 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4381.7 secs total energy = -1920.27650627 Ry Harris-Foulkes estimate = -1920.27651792 Ry estimated scf accuracy < 0.00061227 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4441.4 secs total energy = -1920.27650825 Ry Harris-Foulkes estimate = -1920.27651422 Ry estimated scf accuracy < 0.00010624 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4502.5 secs total energy = -1920.27649276 Ry Harris-Foulkes estimate = -1920.27652955 Ry estimated scf accuracy < 0.00139747 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4562.3 secs total energy = -1920.27648961 Ry Harris-Foulkes estimate = -1920.27653291 Ry estimated scf accuracy < 0.00150359 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4622.4 secs total energy = -1920.27646979 Ry Harris-Foulkes estimate = -1920.27655493 Ry estimated scf accuracy < 0.00295306 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4682.7 secs total energy = -1920.27651094 Ry Harris-Foulkes estimate = -1920.27651383 Ry estimated scf accuracy < 0.00005419 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4742.9 secs total energy = -1920.27650127 Ry Harris-Foulkes estimate = -1920.27652463 Ry estimated scf accuracy < 0.00078812 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4803.4 secs total energy = -1920.27651116 Ry Harris-Foulkes estimate = -1920.27651323 Ry estimated scf accuracy < 0.00003791 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4863.5 secs total energy = -1920.27650996 Ry Harris-Foulkes estimate = -1920.27651497 Ry estimated scf accuracy < 0.00014994 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4923.2 secs total energy = -1920.27651033 Ry Harris-Foulkes estimate = -1920.27651435 Ry estimated scf accuracy < 0.00017717 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4983.8 secs total energy = -1920.27650806 Ry Harris-Foulkes estimate = -1920.27651591 Ry estimated scf accuracy < 0.00034382 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5043.4 secs total energy = -1920.27650920 Ry Harris-Foulkes estimate = -1920.27651620 Ry estimated scf accuracy < 0.00027280 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5104.1 secs total energy = -1920.27651200 Ry Harris-Foulkes estimate = -1920.27651311 Ry estimated scf accuracy < 0.00003416 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5163.6 secs total energy = -1920.27650939 Ry Harris-Foulkes estimate = -1920.27651604 Ry estimated scf accuracy < 0.00024938 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5223.7 secs total energy = -1920.27651144 Ry Harris-Foulkes estimate = -1920.27651371 Ry estimated scf accuracy < 0.00006899 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5283.6 secs total energy = -1920.27651220 Ry Harris-Foulkes estimate = -1920.27651340 Ry estimated scf accuracy < 0.00003385 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5343.4 secs total energy = -1920.27651207 Ry Harris-Foulkes estimate = -1920.27651315 Ry estimated scf accuracy < 0.00002800 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5403.5 secs total energy = -1920.27651194 Ry Harris-Foulkes estimate = -1920.27651341 Ry estimated scf accuracy < 0.00003095 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5463.4 secs total energy = -1920.27651221 Ry Harris-Foulkes estimate = -1920.27651309 Ry estimated scf accuracy < 0.00002334 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5523.1 secs total energy = -1920.27651082 Ry Harris-Foulkes estimate = -1920.27651459 Ry estimated scf accuracy < 0.00021621 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5583.6 secs total energy = -1920.27651243 Ry Harris-Foulkes estimate = -1920.27651299 Ry estimated scf accuracy < 0.00002658 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5643.2 secs total energy = -1920.27651245 Ry Harris-Foulkes estimate = -1920.27651281 Ry estimated scf accuracy < 0.00000525 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5704.3 secs total energy = -1920.27651094 Ry Harris-Foulkes estimate = -1920.27651445 Ry estimated scf accuracy < 0.00012782 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.2 total cpu time spent up to now is 5764.8 secs total energy = -1920.27651027 Ry Harris-Foulkes estimate = -1920.27651511 Ry estimated scf accuracy < 0.00017859 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5824.8 secs total energy = -1920.27651137 Ry Harris-Foulkes estimate = -1920.27651401 Ry estimated scf accuracy < 0.00008680 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5885.2 secs total energy = -1920.27651263 Ry Harris-Foulkes estimate = -1920.27651282 Ry estimated scf accuracy < 0.00000507 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 5945.1 secs total energy = -1920.27651233 Ry Harris-Foulkes estimate = -1920.27651316 Ry estimated scf accuracy < 0.00002426 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6005.0 secs total energy = -1920.27651269 Ry Harris-Foulkes estimate = -1920.27651277 Ry estimated scf accuracy < 0.00000147 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6064.9 secs total energy = -1920.27651264 Ry Harris-Foulkes estimate = -1920.27651283 Ry estimated scf accuracy < 0.00000554 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6124.3 secs total energy = -1920.27651266 Ry Harris-Foulkes estimate = -1920.27651279 Ry estimated scf accuracy < 0.00000503 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6184.9 secs total energy = -1920.27651252 Ry Harris-Foulkes estimate = -1920.27651286 Ry estimated scf accuracy < 0.00001330 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6244.4 secs total energy = -1920.27651244 Ry Harris-Foulkes estimate = -1920.27651305 Ry estimated scf accuracy < 0.00002910 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6304.8 secs total energy = -1920.27651271 Ry Harris-Foulkes estimate = -1920.27651277 Ry estimated scf accuracy < 0.00000187 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file NaMn7O12.save init_run : 41.29s CPU 25.80s WALL ( 1 calls) electrons : 9098.76s CPU 6277.96s WALL ( 1 calls) Called by init_run: wfcinit : 40.29s CPU 25.23s WALL ( 1 calls) potinit : 0.11s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 7139.66s CPU 5238.49s WALL ( 100 calls) sum_band : 1922.14s CPU 1020.55s WALL ( 100 calls) v_of_rho : 1.05s CPU 0.57s WALL ( 101 calls) v_h : 0.09s CPU 0.05s WALL ( 101 calls) v_xc : 0.96s CPU 0.52s WALL ( 101 calls) newd : 32.54s CPU 16.49s WALL ( 101 calls) mix_rho : 2.17s CPU 1.11s WALL ( 100 calls) Called by c_bands: init_us_2 : 20.51s CPU 11.15s WALL ( 12663 calls) cegterg : 6849.22s CPU 5087.10s WALL ( 6300 calls) Called by sum_band: sum_band:bec : 45.53s CPU 23.16s WALL ( 6300 calls) addusdens : 1.73s CPU 0.90s WALL ( 100 calls) Called by *egterg: h_psi : 5006.24s CPU 3398.57s WALL ( 14727 calls) s_psi : 275.08s CPU 222.94s WALL ( 14727 calls) g_psi : 3.96s CPU 4.20s WALL ( 8364 calls) cdiaghg : 736.11s CPU 726.11s WALL ( 14664 calls) cegterg:over : 228.42s CPU 227.96s WALL ( 8364 calls) cegterg:upda : 133.26s CPU 132.79s WALL ( 8364 calls) cegterg:last : 94.63s CPU 93.81s WALL ( 6300 calls) cdiaghg:chol : 35.52s CPU 36.27s WALL ( 14664 calls) cdiaghg:inve : 28.70s CPU 27.97s WALL ( 14664 calls) cdiaghg:para : 57.78s CPU 58.05s WALL ( 29328 calls) Called by h_psi: h_psi:vloc : 4026.80s CPU 2671.31s WALL ( 14727 calls) h_psi:vnl : 963.20s CPU 715.39s WALL ( 14727 calls) add_vuspsi : 480.80s CPU 358.86s WALL ( 14727 calls) General routines calbec : 870.05s CPU 554.34s WALL ( 21027 calls) fft : 3.44s CPU 1.79s WALL ( 3123 calls) ffts : 0.65s CPU 0.34s WALL ( 804 calls) fftw : 5256.22s CPU 3309.25s WALL (14410996 calls) interpolate : 1.34s CPU 0.69s WALL ( 804 calls) davcio : 0.07s CPU 2.64s WALL ( 81 calls) Parallel routines fft_scatter : 3267.72s CPU 2164.14s WALL (14414923 calls) PWSCF : 2h32m CPU 1h45m WALL This run was terminated on: 18:57:56 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=