Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:48 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 48 34 9 2948 1778 251 Max 49 35 10 2957 1797 260 Sum 3481 2515 673 212503 128855 18257 bravais-lattice index = 14 lattice parameter (alat) = 11.6426 a.u. unit-cell volume = 1740.7372 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 374.0000 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)= 11.642602 celldm(2)= 1.000000 celldm(3)= 1.273657 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.273657 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.785141 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) W 14.00 183.84000 W( 1.00) Na 9.00 22.98980 Na( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2617136), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2617136), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2617136), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2617136), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2617136), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 212503 G-vectors FFT dimensions: ( 72, 72, 96) Smooth grid: 128855 G-vectors FFT dimensions: ( 64, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 450, 134) NL pseudopotentials 1.02 Mb ( 225, 296) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2952) G-vector shells 0.01 Mb ( 1500) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.68 Mb ( 450, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.21 Mb ( 296, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.92401, renormalised to 112.00000 Starting wfc are 174 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 11.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.376E+00 0.000E+00 total cpu time spent up to now is 14.7 secs total energy = -849.86742298 Ry Harris-Foulkes estimate = -852.96643836 Ry estimated scf accuracy < 8.02419680 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 1.126E+02 0.000E+00 total cpu time spent up to now is 25.9 secs total energy = -1510.91024839 Ry Harris-Foulkes estimate = -1856.37170251 Ry estimated scf accuracy < 1095336.68740210 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.1 negative rho (up, down): 1.520E+02 0.000E+00 total cpu time spent up to now is 36.0 secs total energy = -1340.28696905 Ry Harris-Foulkes estimate = -1520.82811075 Ry estimated scf accuracy < 1073814.26414203 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.487E+02 0.000E+00 total cpu time spent up to now is 42.7 secs total energy = -2041.36952372 Ry Harris-Foulkes estimate = -1425.89103055 Ry estimated scf accuracy < 889911.66892309 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.2 negative rho (up, down): 1.609E+02 0.000E+00 total cpu time spent up to now is 52.1 secs total energy = -2468.12573977 Ry Harris-Foulkes estimate = -2137.78103652 Ry estimated scf accuracy < 1068295.67550560 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 1.686E+02 0.000E+00 total cpu time spent up to now is 59.1 secs total energy = 383.01340166 Ry Harris-Foulkes estimate = -2480.62310660 Ry estimated scf accuracy < 1102323.67043812 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 5.564E+01 0.000E+00 total cpu time spent up to now is 69.6 secs total energy = -1126.84916488 Ry Harris-Foulkes estimate = -1835.02081683 Ry estimated scf accuracy < 1095989.53267894 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.298E+02 0.000E+00 total cpu time spent up to now is 78.1 secs total energy = -81.35445692 Ry Harris-Foulkes estimate = -1137.89377906 Ry estimated scf accuracy < 1021688.45965566 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 6.598E+01 0.000E+00 total cpu time spent up to now is 87.2 secs total energy = 2006.65782319 Ry Harris-Foulkes estimate = -1400.43464005 Ry estimated scf accuracy < 1048719.45134788 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.8 negative rho (up, down): 9.785E+01 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -10910.88090186 Ry Harris-Foulkes estimate = -3524.48434845 Ry estimated scf accuracy < 1111450.92868946 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.3 negative rho (up, down): 1.435E+02 0.000E+00 total cpu time spent up to now is 106.9 secs total energy = -3868.17658235 Ry Harris-Foulkes estimate = -10954.55049362 Ry estimated scf accuracy < 1129845.41753499 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.617E+02 0.000E+00 total cpu time spent up to now is 117.4 secs total energy = -3447.91337404 Ry Harris-Foulkes estimate = -3912.84082088 Ry estimated scf accuracy < 1104066.85202297 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.0 negative rho (up, down): 1.668E+02 0.000E+00 total cpu time spent up to now is 123.0 secs total energy = -2701.63699898 Ry Harris-Foulkes estimate = -3448.89495477 Ry estimated scf accuracy < 1103483.61619066 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.8 negative rho (up, down): 1.683E+02 0.000E+00 total cpu time spent up to now is 129.3 secs total energy = -2157.38219583 Ry Harris-Foulkes estimate = -2703.87485627 Ry estimated scf accuracy < 1105279.86889852 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.9 negative rho (up, down): 1.688E+02 0.000E+00 total cpu time spent up to now is 135.7 secs total energy = -2233.35696858 Ry Harris-Foulkes estimate = -2160.48931111 Ry estimated scf accuracy < 1105549.76957566 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.8 negative rho (up, down): 1.689E+02 0.000E+00 total cpu time spent up to now is 141.5 secs total energy = -2259.41871037 Ry Harris-Foulkes estimate = -2234.65438646 Ry estimated scf accuracy < 1106858.03008804 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.685E+02 0.000E+00 total cpu time spent up to now is 148.1 secs total energy = -2614.03569066 Ry Harris-Foulkes estimate = -2265.12489212 Ry estimated scf accuracy < 1099875.36593611 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.2 negative rho (up, down): 2.099E+02 0.000E+00 total cpu time spent up to now is 154.8 secs total energy = 38244.41725358 Ry Harris-Foulkes estimate = -2615.38696859 Ry estimated scf accuracy < 1107451.17667768 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 9.0 negative rho (up, down): 7.525E+01 0.000E+00 total cpu time spent up to now is 172.3 secs total energy = -25836.93669433 Ry Harris-Foulkes estimate = -41387.97097260 Ry estimated scf accuracy < 1161233.08132027 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 8.1 negative rho (up, down): 1.412E+02 0.000E+00 total cpu time spent up to now is 187.8 secs total energy = -14346.20602837 Ry Harris-Foulkes estimate = -26005.30418479 Ry estimated scf accuracy < 1146511.36788973 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.4 negative rho (up, down): 1.602E+02 0.000E+00 total cpu time spent up to now is 197.1 secs total energy = -8711.29503627 Ry Harris-Foulkes estimate = -14353.08564052 Ry estimated scf accuracy < 1132736.83121119 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.669E+02 0.000E+00 total cpu time spent up to now is 203.5 secs total energy = -4960.31570619 Ry Harris-Foulkes estimate = -8713.57715498 Ry estimated scf accuracy < 1123985.43613014 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.3 negative rho (up, down): 1.689E+02 0.000E+00 total cpu time spent up to now is 210.4 secs total energy = -4021.06811633 Ry Harris-Foulkes estimate = -4963.90460255 Ry estimated scf accuracy < 1117221.73449927 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.6 negative rho (up, down): 1.697E+02 0.000E+00 total cpu time spent up to now is 216.9 secs total energy = -521.63612435 Ry Harris-Foulkes estimate = -4021.48402773 Ry estimated scf accuracy < 1115612.92587575 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 3.764E+01 0.000E+00 total cpu time spent up to now is 226.3 secs total energy = -953.51262294 Ry Harris-Foulkes estimate = -933.36994592 Ry estimated scf accuracy < 463644.22678815 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.241E+02 0.000E+00 total cpu time spent up to now is 236.4 secs total energy = -699.82395797 Ry Harris-Foulkes estimate = -1249.32537820 Ry estimated scf accuracy < 1016953.06178681 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.127E+02 0.000E+00 total cpu time spent up to now is 245.6 secs total energy = 2247.85463452 Ry Harris-Foulkes estimate = -1297.83935730 Ry estimated scf accuracy < 1064717.21267623 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.8 negative rho (up, down): 7.349E+01 0.000E+00 total cpu time spent up to now is 257.0 secs total energy = -4787.64843567 Ry Harris-Foulkes estimate = -3732.67037182 Ry estimated scf accuracy < 1114490.99272597 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.397E+02 0.000E+00 total cpu time spent up to now is 264.5 secs total energy = -2142.89703909 Ry Harris-Foulkes estimate = -4795.48846131 Ry estimated scf accuracy < 1110031.33768204 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.601E+02 0.000E+00 total cpu time spent up to now is 271.1 secs total energy = -1199.04514334 Ry Harris-Foulkes estimate = -2148.32270670 Ry estimated scf accuracy < 1103842.89863008 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.8 negative rho (up, down): 1.577E+02 0.000E+00 total cpu time spent up to now is 278.3 secs total energy = 82.23720116 Ry Harris-Foulkes estimate = -1228.60502589 Ry estimated scf accuracy < 977984.97754296 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 5.503E+01 0.000E+00 total cpu time spent up to now is 288.4 secs total energy = -2561.31561282 Ry Harris-Foulkes estimate = -1551.99324421 Ry estimated scf accuracy < 1087739.89543808 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.338E+02 0.000E+00 total cpu time spent up to now is 294.8 secs total energy = -2167.91900714 Ry Harris-Foulkes estimate = -2574.55798749 Ry estimated scf accuracy < 1102231.77001570 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.0 negative rho (up, down): 1.580E+02 0.000E+00 total cpu time spent up to now is 300.5 secs total energy = -2664.90607419 Ry Harris-Foulkes estimate = -2168.70423788 Ry estimated scf accuracy < 1097172.78293409 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.661E+02 0.000E+00 total cpu time spent up to now is 306.4 secs total energy = -1360.28234892 Ry Harris-Foulkes estimate = -2670.03689822 Ry estimated scf accuracy < 1109510.35826562 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.1 negative rho (up, down): 1.661E+02 0.000E+00 total cpu time spent up to now is 312.5 secs total energy = -1213.96035772 Ry Harris-Foulkes estimate = -1366.44880018 Ry estimated scf accuracy < 1069602.19796477 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.646E+02 0.000E+00 total cpu time spent up to now is 318.6 secs total energy = -552.15062846 Ry Harris-Foulkes estimate = -1214.89999777 Ry estimated scf accuracy < 1046512.86054998 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.6 negative rho (up, down): 3.950E+01 0.000E+00 total cpu time spent up to now is 327.5 secs total energy = -1063.34191152 Ry Harris-Foulkes estimate = -936.63566789 Ry estimated scf accuracy < 474483.78027939 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.1 negative rho (up, down): 1.280E+02 0.000E+00 total cpu time spent up to now is 337.8 secs total energy = -502.20121914 Ry Harris-Foulkes estimate = -1467.26236033 Ry estimated scf accuracy < 1067806.64705682 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.7 negative rho (up, down): 1.061E+02 0.000E+00 total cpu time spent up to now is 347.4 secs total energy = -8327.81214949 Ry Harris-Foulkes estimate = -1242.63117917 Ry estimated scf accuracy < 1016640.61965200 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.488E+02 0.000E+00 total cpu time spent up to now is 356.6 secs total energy = -5323.10227905 Ry Harris-Foulkes estimate = -8765.07272273 Ry estimated scf accuracy < 1125185.24738485 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.635E+02 0.000E+00 total cpu time spent up to now is 362.7 secs total energy = -4344.93798711 Ry Harris-Foulkes estimate = -5327.34252437 Ry estimated scf accuracy < 1118837.24283836 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.4 negative rho (up, down): 1.675E+02 0.000E+00 total cpu time spent up to now is 368.5 secs total energy = -4204.70789855 Ry Harris-Foulkes estimate = -4351.42227663 Ry estimated scf accuracy < 1111784.68007353 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.689E+02 0.000E+00 total cpu time spent up to now is 374.4 secs total energy = -4402.18847918 Ry Harris-Foulkes estimate = -4204.89934611 Ry estimated scf accuracy < 1111896.64590731 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.0 negative rho (up, down): 1.691E+02 0.000E+00 total cpu time spent up to now is 379.9 secs total energy = -4095.97811450 Ry Harris-Foulkes estimate = -4402.26951320 Ry estimated scf accuracy < 1111556.88314849 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.1 negative rho (up, down): 1.694E+02 0.000E+00 total cpu time spent up to now is 385.5 secs total energy = -5838.00679843 Ry Harris-Foulkes estimate = -4096.38826731 Ry estimated scf accuracy < 1112994.47011096 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.6 negative rho (up, down): 1.693E+02 0.000E+00 total cpu time spent up to now is 391.8 secs total energy = 1673.02816232 Ry Harris-Foulkes estimate = -5840.25231397 Ry estimated scf accuracy < 1112188.74248826 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 5.546E+01 0.000E+00 total cpu time spent up to now is 402.3 secs total energy = -3700.20540423 Ry Harris-Foulkes estimate = -3084.43076778 Ry estimated scf accuracy < 1108762.11142938 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.8 negative rho (up, down): 1.334E+02 0.000E+00 total cpu time spent up to now is 412.7 secs total energy = -3143.94802876 Ry Harris-Foulkes estimate = -3731.77235375 Ry estimated scf accuracy < 1114272.18379982 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.7 negative rho (up, down): 1.582E+02 0.000E+00 total cpu time spent up to now is 422.7 secs total energy = -526.05707544 Ry Harris-Foulkes estimate = -3159.28871495 Ry estimated scf accuracy < 1102909.06519761 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.3 negative rho (up, down): 1.073E+02 0.000E+00 total cpu time spent up to now is 431.8 secs total energy = -1185.80537835 Ry Harris-Foulkes estimate = -1197.01653009 Ry estimated scf accuracy < 1036818.43347759 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.4 negative rho (up, down): 1.446E+02 0.000E+00 total cpu time spent up to now is 439.0 secs total energy = -1297.99718198 Ry Harris-Foulkes estimate = -1205.61677497 Ry estimated scf accuracy < 1011672.20923411 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 1.586E+02 0.000E+00 total cpu time spent up to now is 446.3 secs total energy = -831.79085685 Ry Harris-Foulkes estimate = -1324.48443783 Ry estimated scf accuracy < 1044987.65449957 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.146E+02 0.000E+00 total cpu time spent up to now is 455.8 secs total energy = -2023.25911446 Ry Harris-Foulkes estimate = -1644.79321227 Ry estimated scf accuracy < 1076299.08319172 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.9 negative rho (up, down): 1.486E+02 0.000E+00 total cpu time spent up to now is 463.9 secs total energy = -942.29634999 Ry Harris-Foulkes estimate = -2027.92935056 Ry estimated scf accuracy < 1083990.91759204 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.7 negative rho (up, down): 1.117E+02 0.000E+00 total cpu time spent up to now is 470.8 secs total energy = -2943.05278030 Ry Harris-Foulkes estimate = -996.40322123 Ry estimated scf accuracy < 513553.54236347 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.4 negative rho (up, down): 1.471E+02 0.000E+00 total cpu time spent up to now is 481.0 secs total energy = -6379.05873946 Ry Harris-Foulkes estimate = -4411.48411425 Ry estimated scf accuracy < 1110587.88551313 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.9 negative rho (up, down): 1.620E+02 0.000E+00 total cpu time spent up to now is 488.2 secs total energy = -5748.15151432 Ry Harris-Foulkes estimate = -6399.97169886 Ry estimated scf accuracy < 1120543.85930311 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.9 negative rho (up, down): 1.670E+02 0.000E+00 total cpu time spent up to now is 494.1 secs total energy = -5087.99423040 Ry Harris-Foulkes estimate = -5748.86188386 Ry estimated scf accuracy < 1119897.99488594 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.9 negative rho (up, down): 1.700E+02 0.000E+00 total cpu time spent up to now is 500.2 secs total energy = 7361.22844886 Ry Harris-Foulkes estimate = -5092.32486816 Ry estimated scf accuracy < 1116059.12138397 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 5.328E+01 0.000E+00 total cpu time spent up to now is 511.8 secs total energy = -2463.59700163 Ry Harris-Foulkes estimate = -8791.76466717 Ry estimated scf accuracy < 1124291.10981056 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.1 negative rho (up, down): 1.340E+02 0.000E+00 total cpu time spent up to now is 521.6 secs total energy = -3519.71438334 Ry Harris-Foulkes estimate = -2478.30758294 Ry estimated scf accuracy < 1109056.58596866 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.2 negative rho (up, down): 1.590E+02 0.000E+00 total cpu time spent up to now is 528.0 secs total energy = -4528.54997043 Ry Harris-Foulkes estimate = -3524.31223518 Ry estimated scf accuracy < 1113515.74259072 Ry iteration # 64 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.2 negative rho (up, down): 1.659E+02 0.000E+00 total cpu time spent up to now is 536.1 secs total energy = -3064.68267735 Ry Harris-Foulkes estimate = -4539.00496100 Ry estimated scf accuracy < 1111150.09388800 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.682E+02 0.000E+00 total cpu time spent up to now is 544.1 secs total energy = 152.71233057 Ry Harris-Foulkes estimate = -3077.86619011 Ry estimated scf accuracy < 1112895.57634314 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.1 negative rho (up, down): 5.124E+01 0.000E+00 total cpu time spent up to now is 553.3 secs total energy = -1513.75854504 Ry Harris-Foulkes estimate = -1552.18074517 Ry estimated scf accuracy < 1068547.65127248 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.307E+02 0.000E+00 total cpu time spent up to now is 559.2 secs total energy = -280.72636921 Ry Harris-Foulkes estimate = -1542.93929696 Ry estimated scf accuracy < 1077002.68331986 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 6.962E+01 0.000E+00 total cpu time spent up to now is 567.7 secs total energy = -1135.99274886 Ry Harris-Foulkes estimate = -1253.38588000 Ry estimated scf accuracy < 838986.95618833 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.218E+02 0.000E+00 total cpu time spent up to now is 574.3 secs total energy = -1836.88466091 Ry Harris-Foulkes estimate = -1141.40764003 Ry estimated scf accuracy < 820470.15127690 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.473E+02 0.000E+00 total cpu time spent up to now is 581.4 secs total energy = -1747.12912613 Ry Harris-Foulkes estimate = -2002.12940891 Ry estimated scf accuracy < 1075622.00079649 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.1 negative rho (up, down): 1.604E+02 0.000E+00 total cpu time spent up to now is 587.3 secs total energy = -882.32601166 Ry Harris-Foulkes estimate = -1748.07274838 Ry estimated scf accuracy < 1070039.23812391 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.1 negative rho (up, down): 1.060E+02 0.000E+00 total cpu time spent up to now is 595.0 secs total energy = -1270.33501044 Ry Harris-Foulkes estimate = -968.21386929 Ry estimated scf accuracy < 502800.53336040 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.372E+02 0.000E+00 total cpu time spent up to now is 603.6 secs total energy = -1559.07869265 Ry Harris-Foulkes estimate = -1313.67484849 Ry estimated scf accuracy < 925490.10323907 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 8.1 negative rho (up, down): 1.575E+02 0.000E+00 total cpu time spent up to now is 611.7 secs total energy = -1526.30665582 Ry Harris-Foulkes estimate = -1600.48817109 Ry estimated scf accuracy < 1085905.05929456 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.1 negative rho (up, down): 1.638E+02 0.000E+00 total cpu time spent up to now is 618.6 secs total energy = -1614.42063727 Ry Harris-Foulkes estimate = -1535.31927750 Ry estimated scf accuracy < 1078183.55804769 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.2 negative rho (up, down): 1.654E+02 0.000E+00 total cpu time spent up to now is 625.6 secs total energy = -1064.08689045 Ry Harris-Foulkes estimate = -1625.89090949 Ry estimated scf accuracy < 1087526.79950314 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.164E+02 0.000E+00 total cpu time spent up to now is 633.6 secs total energy = -329.72091361 Ry Harris-Foulkes estimate = -1106.92522362 Ry estimated scf accuracy < 536394.18842311 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 7.739E+01 0.000E+00 total cpu time spent up to now is 643.9 secs total energy = -1217.46994783 Ry Harris-Foulkes estimate = -1858.32197603 Ry estimated scf accuracy < 1089705.41448561 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.293E+02 0.000E+00 total cpu time spent up to now is 652.6 secs total energy = -727.01479694 Ry Harris-Foulkes estimate = -1267.94540340 Ry estimated scf accuracy < 870558.30169043 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 9.030E+01 0.000E+00 total cpu time spent up to now is 661.5 secs total energy = -1261.16709327 Ry Harris-Foulkes estimate = -997.37222979 Ry estimated scf accuracy < 596212.37112505 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.8 negative rho (up, down): 1.453E+02 0.000E+00 total cpu time spent up to now is 670.8 secs total energy = -761.10242525 Ry Harris-Foulkes estimate = -1483.30396251 Ry estimated scf accuracy < 1080475.39059460 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.8 negative rho (up, down): 1.123E+02 0.000E+00 total cpu time spent up to now is 679.9 secs total energy = -1616.39210101 Ry Harris-Foulkes estimate = -1294.84162961 Ry estimated scf accuracy < 1052459.70469333 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.2 negative rho (up, down): 1.466E+02 0.000E+00 total cpu time spent up to now is 688.3 secs total energy = -1588.08211217 Ry Harris-Foulkes estimate = -1624.99146983 Ry estimated scf accuracy < 1050430.34070424 Ry iteration # 84 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.1 negative rho (up, down): 1.603E+02 0.000E+00 total cpu time spent up to now is 695.0 secs total energy = -1514.42265447 Ry Harris-Foulkes estimate = -1613.43396120 Ry estimated scf accuracy < 1086493.71574416 Ry iteration # 85 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.2 negative rho (up, down): 1.647E+02 0.000E+00 total cpu time spent up to now is 701.5 secs total energy = -1008.56460307 Ry Harris-Foulkes estimate = -1522.96647958 Ry estimated scf accuracy < 1079094.00790950 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.319E+02 0.000E+00 total cpu time spent up to now is 709.1 secs total energy = -1037.24758892 Ry Harris-Foulkes estimate = -1030.93147544 Ry estimated scf accuracy < 633465.83888221 Ry iteration # 87 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.9 negative rho (up, down): 1.074E+02 0.000E+00 total cpu time spent up to now is 716.7 secs total energy = -1462.41915381 Ry Harris-Foulkes estimate = -1086.44828944 Ry estimated scf accuracy < 535707.25689237 Ry iteration # 88 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.2 negative rho (up, down): 1.115E+02 0.000E+00 total cpu time spent up to now is 724.3 secs total energy = 1276.14981658 Ry Harris-Foulkes estimate = -1473.05804911 Ry estimated scf accuracy < 551780.23890447 Ry iteration # 89 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 6.0 negative rho (up, down): 8.798E+01 0.000E+00 total cpu time spent up to now is 736.1 secs total energy = -4056.12693374 Ry Harris-Foulkes estimate = -5238.99874462 Ry estimated scf accuracy < 1120063.79213246 Ry iteration # 90 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.438E+02 0.000E+00 total cpu time spent up to now is 745.0 secs total energy = -1709.38304583 Ry Harris-Foulkes estimate = -4077.51736875 Ry estimated scf accuracy < 1105757.74254224 Ry iteration # 91 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.606E+02 0.000E+00 total cpu time spent up to now is 753.9 secs total energy = -1634.41859520 Ry Harris-Foulkes estimate = -1720.44590940 Ry estimated scf accuracy < 1094607.41903872 Ry iteration # 92 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 2.0 negative rho (up, down): 1.657E+02 0.000E+00 total cpu time spent up to now is 759.5 secs total energy = -1901.32458962 Ry Harris-Foulkes estimate = -1637.61532515 Ry estimated scf accuracy < 1089870.58269044 Ry iteration # 93 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.676E+02 0.000E+00 total cpu time spent up to now is 765.5 secs total energy = -2049.35224268 Ry Harris-Foulkes estimate = -1902.95131327 Ry estimated scf accuracy < 1094800.47019505 Ry iteration # 94 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.1 negative rho (up, down): 1.674E+02 0.000E+00 total cpu time spent up to now is 771.4 secs total energy = -148.29503409 Ry Harris-Foulkes estimate = -2051.13213051 Ry estimated scf accuracy < 1088270.91396428 Ry iteration # 95 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.4 negative rho (up, down): 5.045E+01 0.000E+00 total cpu time spent up to now is 780.8 secs total energy = -845.28989445 Ry Harris-Foulkes estimate = -1260.41127799 Ry estimated scf accuracy < 1044228.83592680 Ry iteration # 96 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 7.059E+01 0.000E+00 total cpu time spent up to now is 788.7 secs total energy = -937.91551724 Ry Harris-Foulkes estimate = -885.51629195 Ry estimated scf accuracy < 386152.36909367 Ry iteration # 97 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 1.207E+02 0.000E+00 total cpu time spent up to now is 797.4 secs total energy = -244.10519747 Ry Harris-Foulkes estimate = -964.23221046 Ry estimated scf accuracy < 856676.11153890 Ry iteration # 98 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 5.0 negative rho (up, down): 6.672E+01 0.000E+00 total cpu time spent up to now is 806.9 secs total energy = -2208.98834948 Ry Harris-Foulkes estimate = -1325.79032820 Ry estimated scf accuracy < 990491.99090830 Ry iteration # 99 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 4.0 negative rho (up, down): 1.351E+02 0.000E+00 total cpu time spent up to now is 814.1 secs total energy = -1899.33071712 Ry Harris-Foulkes estimate = -2227.49218996 Ry estimated scf accuracy < 1066761.96112684 Ry iteration #100 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-03, avg # of iterations = 3.0 negative rho (up, down): 1.578E+02 0.000E+00 total cpu time spent up to now is 820.1 secs total energy = -2011.45621749 Ry Harris-Foulkes estimate = -1905.01593558 Ry estimated scf accuracy < 1087180.63016504 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Rb3NaxWO4x2.save init_run : 6.88s CPU 3.77s WALL ( 1 calls) electrons : 1183.85s CPU 811.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.04s CPU 2.69s WALL ( 1 calls) potinit : 0.37s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 952.68s CPU 686.87s WALL ( 100 calls) sum_band : 184.39s CPU 98.58s WALL ( 100 calls) v_of_rho : 1.96s CPU 1.04s WALL ( 101 calls) v_h : 0.14s CPU 0.07s WALL ( 101 calls) v_xc : 1.82s CPU 0.97s WALL ( 101 calls) newd : 41.14s CPU 23.38s WALL ( 101 calls) mix_rho : 2.04s CPU 1.04s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.40s CPU 1.31s WALL ( 1809 calls) cegterg : 921.61s CPU 670.24s WALL ( 900 calls) Called by sum_band: sum_band:bec : 21.19s CPU 10.71s WALL ( 900 calls) addusdens : 19.14s CPU 12.32s WALL ( 100 calls) Called by *egterg: h_psi : 573.48s CPU 371.65s WALL ( 4875 calls) s_psi : 46.51s CPU 32.68s WALL ( 4875 calls) g_psi : 0.92s CPU 0.67s WALL ( 3966 calls) cdiaghg : 189.94s CPU 176.55s WALL ( 4866 calls) cegterg:over : 32.73s CPU 32.73s WALL ( 3966 calls) cegterg:upda : 34.91s CPU 26.92s WALL ( 3966 calls) cegterg:last : 9.14s CPU 9.10s WALL ( 962 calls) cdiaghg:chol : 9.11s CPU 8.51s WALL ( 4866 calls) cdiaghg:inve : 6.51s CPU 6.23s WALL ( 4866 calls) cdiaghg:para : 13.24s CPU 13.11s WALL ( 9732 calls) Called by h_psi: h_psi:vloc : 477.95s CPU 306.20s WALL ( 4875 calls) h_psi:vnl : 93.92s CPU 64.40s WALL ( 4875 calls) add_vuspsi : 48.87s CPU 33.18s WALL ( 4875 calls) General routines calbec : 69.71s CPU 43.74s WALL ( 5775 calls) fft : 6.30s CPU 3.37s WALL ( 3123 calls) ffts : 0.88s CPU 0.43s WALL ( 804 calls) fftw : 551.58s CPU 341.14s WALL ( 1614912 calls) interpolate : 1.96s CPU 1.02s WALL ( 804 calls) davcio : 0.08s CPU 0.14s WALL ( 27 calls) Parallel routines fft_scatter : 384.62s CPU 248.14s WALL ( 1618839 calls) PWSCF : 19m53.59s CPU 13m40.61s WALL This run was terminated on: 17:26:28 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=