Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:37 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 45 12 10749 2425 356 Max 126 46 13 10758 2452 365 Sum 4471 1651 463 387065 87817 12923 bravais-lattice index = 14 lattice parameter (alat) = 8.6153 a.u. unit-cell volume = 890.7340 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 8.615261 celldm(2)= 1.000000 celldm(3)= 1.608467 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 1.608467 ) 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 0.621710 ) PseudoPot. # 1 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. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 W 14.00 183.84000 W( 1.00) Be 4.00 9.01220 Be( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2072367), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2072367), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2072367), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2072367), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2072367), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2072367), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2072367), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2072367), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2072367), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2072367), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 387065 G-vectors FFT dimensions: ( 81, 81, 135) Smooth grid: 87817 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 640, 106) NL pseudopotentials 1.21 Mb ( 320, 248) Each V/rho on FFT grid 0.40 Mb ( 26244) Each G-vector array 0.08 Mb ( 10752) G-vector shells 0.04 Mb ( 4879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.14 Mb ( 640, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 3.20 Mb ( 26244, 8) Initial potential from superposition of free atoms starting charge 87.99648, renormalised to 88.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 1.6 negative rho (up, down): 7.874E-03 0.000E+00 total cpu time spent up to now is 21.9 secs total energy = -868.45545069 Ry Harris-Foulkes estimate = -869.14625764 Ry estimated scf accuracy < 0.91698923 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 3.205E-01 0.000E+00 total cpu time spent up to now is 33.5 secs total energy = -868.85704614 Ry Harris-Foulkes estimate = -869.36838250 Ry estimated scf accuracy < 3.53893218 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.7 negative rho (up, down): 9.813E+01 0.000E+00 total cpu time spent up to now is 48.7 secs total energy = -1247.27046792 Ry Harris-Foulkes estimate = -926.54717696 Ry estimated scf accuracy < 1243527.58689483 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.5 negative rho (up, down): 1.724E+02 0.000E+00 total cpu time spent up to now is 62.3 secs total energy = -1179.68678419 Ry Harris-Foulkes estimate = -1318.97304527 Ry estimated scf accuracy < 2060061.28500970 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.1 negative rho (up, down): 1.894E+02 0.000E+00 total cpu time spent up to now is 71.6 secs total energy = -1340.16823134 Ry Harris-Foulkes estimate = -1184.33176404 Ry estimated scf accuracy < 1923128.04268336 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 1.973E+02 0.000E+00 total cpu time spent up to now is 80.2 secs total energy = -1511.04601694 Ry Harris-Foulkes estimate = -1345.47439620 Ry estimated scf accuracy < 1993448.54080753 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 2.003E+02 0.000E+00 total cpu time spent up to now is 88.3 secs total energy = -1611.09616067 Ry Harris-Foulkes estimate = -1514.25356569 Ry estimated scf accuracy < 2008213.10386052 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.2 negative rho (up, down): 1.959E+02 0.000E+00 total cpu time spent up to now is 97.5 secs total energy = -1531.88662001 Ry Harris-Foulkes estimate = -1613.44562044 Ry estimated scf accuracy < 1884832.33747523 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 2.002E+02 0.000E+00 total cpu time spent up to now is 106.3 secs total energy = -1533.57371085 Ry Harris-Foulkes estimate = -1535.15682997 Ry estimated scf accuracy < 2015387.37738775 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.0 negative rho (up, down): 2.024E+02 0.000E+00 total cpu time spent up to now is 113.8 secs total energy = -1699.50620966 Ry Harris-Foulkes estimate = -1533.69009025 Ry estimated scf accuracy < 2035653.75326267 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.4 negative rho (up, down): 2.114E+02 0.000E+00 total cpu time spent up to now is 124.5 secs total energy = 2003.91707917 Ry Harris-Foulkes estimate = -1708.56345813 Ry estimated scf accuracy < 2166898.16911613 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 negative rho (up, down): 7.515E+01 0.000E+00 total cpu time spent up to now is 139.2 secs total energy = -1099.78242515 Ry Harris-Foulkes estimate = -3200.90933109 Ry estimated scf accuracy < 2290122.90149680 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.4 negative rho (up, down): 1.520E+02 0.000E+00 total cpu time spent up to now is 153.5 secs total energy = -2043.55073929 Ry Harris-Foulkes estimate = -1209.88924590 Ry estimated scf accuracy < 1760211.75723342 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.1 negative rho (up, down): 1.983E+02 0.000E+00 total cpu time spent up to now is 167.6 secs total energy = -2098.47318600 Ry Harris-Foulkes estimate = -2232.84503862 Ry estimated scf accuracy < 2251323.50091507 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.4 negative rho (up, down): 2.144E+02 0.000E+00 total cpu time spent up to now is 180.4 secs total energy = -2442.64373773 Ry Harris-Foulkes estimate = -2101.97927165 Ry estimated scf accuracy < 2243108.41046103 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.4 negative rho (up, down): 2.193E+02 0.000E+00 total cpu time spent up to now is 194.0 secs total energy = -2890.41302630 Ry Harris-Foulkes estimate = -2452.99211223 Ry estimated scf accuracy < 2239497.38157443 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 2.132E+02 0.000E+00 total cpu time spent up to now is 206.6 secs total energy = -3200.44770015 Ry Harris-Foulkes estimate = -2965.08680356 Ry estimated scf accuracy < 2099803.81256100 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.9 negative rho (up, down): 2.163E+02 0.000E+00 total cpu time spent up to now is 219.6 secs total energy = -3536.64218341 Ry Harris-Foulkes estimate = -3205.87093289 Ry estimated scf accuracy < 2155940.40699216 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.5 negative rho (up, down): 2.130E+02 0.000E+00 total cpu time spent up to now is 231.3 secs total energy = -3203.37184376 Ry Harris-Foulkes estimate = -3550.37007065 Ry estimated scf accuracy < 2082408.25797138 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 2.544E+02 0.000E+00 total cpu time spent up to now is 243.7 secs total energy = 21653.68515876 Ry Harris-Foulkes estimate = -3208.78885365 Ry estimated scf accuracy < 2120887.55268270 Ry iteration # 21 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.04E-03, avg # of iterations = 13.6 negative rho (up, down): 1.118E+02 0.000E+00 total cpu time spent up to now is 277.6 secs total energy = -11548.69992188 Ry Harris-Foulkes estimate = -32788.50809663 Ry estimated scf accuracy < 2343849.03592932 Ry iteration # 22 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.1 negative rho (up, down): 1.826E+02 0.000E+00 total cpu time spent up to now is 302.1 secs total energy = -4131.49739659 Ry Harris-Foulkes estimate = -11798.75190012 Ry estimated scf accuracy < 2316042.00530764 Ry iteration # 23 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.1 negative rho (up, down): 2.087E+02 0.000E+00 total cpu time spent up to now is 318.0 secs total energy = 1862.45632947 Ry Harris-Foulkes estimate = -4207.56211559 Ry estimated scf accuracy < 2308964.10963011 Ry iteration # 24 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.5 negative rho (up, down): 7.406E+01 0.000E+00 total cpu time spent up to now is 333.8 secs total energy = -1312.89597289 Ry Harris-Foulkes estimate = -3030.71517993 Ry estimated scf accuracy < 2264911.27640775 Ry iteration # 25 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.0 negative rho (up, down): 1.649E+02 0.000E+00 total cpu time spent up to now is 351.6 secs total energy = -1273.13556048 Ry Harris-Foulkes estimate = -1383.56546406 Ry estimated scf accuracy < 2034412.77940720 Ry iteration # 26 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.8 negative rho (up, down): 1.931E+02 0.000E+00 total cpu time spent up to now is 365.0 secs total energy = 652.56354059 Ry Harris-Foulkes estimate = -1292.38556541 Ry estimated scf accuracy < 2050047.82955680 Ry iteration # 27 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.5 negative rho (up, down): 7.554E+01 0.000E+00 total cpu time spent up to now is 379.7 secs total energy = -1078.70872777 Ry Harris-Foulkes estimate = -1837.58417625 Ry estimated scf accuracy < 2191137.66571136 Ry iteration # 28 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.1 negative rho (up, down): 1.397E+02 0.000E+00 total cpu time spent up to now is 393.4 secs total energy = -2351.36303187 Ry Harris-Foulkes estimate = -1217.13114931 Ry estimated scf accuracy < 1537246.01190823 Ry iteration # 29 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 negative rho (up, down): 1.883E+02 0.000E+00 total cpu time spent up to now is 407.7 secs total energy = -2182.22539121 Ry Harris-Foulkes estimate = -2514.45282974 Ry estimated scf accuracy < 2210864.97791454 Ry iteration # 30 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.6 negative rho (up, down): 1.751E+02 0.000E+00 total cpu time spent up to now is 420.2 secs total energy = -2188.91285888 Ry Harris-Foulkes estimate = -2260.70873709 Ry estimated scf accuracy < 1580748.74844319 Ry iteration # 31 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 negative rho (up, down): 1.904E+02 0.000E+00 total cpu time spent up to now is 432.8 secs total energy = -1881.68088492 Ry Harris-Foulkes estimate = -2375.14750247 Ry estimated scf accuracy < 2049340.32998916 Ry iteration # 32 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.1 negative rho (up, down): 1.340E+02 0.000E+00 total cpu time spent up to now is 447.6 secs total energy = -2216.25697389 Ry Harris-Foulkes estimate = -2081.04795324 Ry estimated scf accuracy < 1303615.75231585 Ry iteration # 33 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 negative rho (up, down): 1.787E+02 0.000E+00 total cpu time spent up to now is 461.6 secs total energy = -2262.27479140 Ry Harris-Foulkes estimate = -2529.86378901 Ry estimated scf accuracy < 2063771.47971567 Ry iteration # 34 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 1.939E+02 0.000E+00 total cpu time spent up to now is 473.9 secs total energy = -2279.18141587 Ry Harris-Foulkes estimate = -2479.94047846 Ry estimated scf accuracy < 2189129.67685655 Ry iteration # 35 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.4 negative rho (up, down): 1.996E+02 0.000E+00 total cpu time spent up to now is 486.5 secs total energy = 2267.65744889 Ry Harris-Foulkes estimate = -2546.45103110 Ry estimated scf accuracy < 2024635.45791327 Ry iteration # 36 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.5 negative rho (up, down): 1.437E+02 0.000E+00 total cpu time spent up to now is 508.7 secs total energy = -5421.02348509 Ry Harris-Foulkes estimate = -17198.14466878 Ry estimated scf accuracy < 2309496.44285039 Ry iteration # 37 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.6 negative rho (up, down): 1.940E+02 0.000E+00 total cpu time spent up to now is 523.6 secs total energy = 954.62636826 Ry Harris-Foulkes estimate = -5472.07740255 Ry estimated scf accuracy < 2301920.66594511 Ry iteration # 38 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 8.5 negative rho (up, down): 7.720E+01 0.000E+00 total cpu time spent up to now is 543.3 secs total energy = -1107.39420152 Ry Harris-Foulkes estimate = -2027.79520933 Ry estimated scf accuracy < 2111534.83524250 Ry iteration # 39 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.4 negative rho (up, down): 1.027E+02 0.000E+00 total cpu time spent up to now is 559.7 secs total energy = -1521.18362257 Ry Harris-Foulkes estimate = -1204.48774820 Ry estimated scf accuracy < 1064002.85543877 Ry iteration # 40 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.8 negative rho (up, down): 1.723E+02 0.000E+00 total cpu time spent up to now is 574.3 secs total energy = 637.30122831 Ry Harris-Foulkes estimate = -2082.76163613 Ry estimated scf accuracy < 2182181.41208726 Ry iteration # 41 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 7.6 negative rho (up, down): 9.853E+01 0.000E+00 total cpu time spent up to now is 591.7 secs total energy = -1334.90214852 Ry Harris-Foulkes estimate = -1954.82184529 Ry estimated scf accuracy < 1999199.47117132 Ry iteration # 42 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.9 negative rho (up, down): 1.693E+02 0.000E+00 total cpu time spent up to now is 606.7 secs total energy = 61.75772452 Ry Harris-Foulkes estimate = -1502.39541846 Ry estimated scf accuracy < 1944344.26344195 Ry iteration # 43 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 negative rho (up, down): 7.955E+01 0.000E+00 total cpu time spent up to now is 621.4 secs total energy = -1173.17445146 Ry Harris-Foulkes estimate = -1376.03306135 Ry estimated scf accuracy < 1912885.77233090 Ry iteration # 44 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 negative rho (up, down): 1.613E+02 0.000E+00 total cpu time spent up to now is 634.5 secs total energy = -644.27421853 Ry Harris-Foulkes estimate = -1515.99867800 Ry estimated scf accuracy < 2033285.97113714 Ry iteration # 45 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 7.2 negative rho (up, down): 1.442E+02 0.000E+00 total cpu time spent up to now is 651.1 secs total energy = -2403.57125310 Ry Harris-Foulkes estimate = -1310.64727819 Ry estimated scf accuracy < 2060635.93174255 Ry iteration # 46 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.6 negative rho (up, down): 1.916E+02 0.000E+00 total cpu time spent up to now is 665.7 secs total energy = -3449.73893111 Ry Harris-Foulkes estimate = -2475.90226273 Ry estimated scf accuracy < 2110802.14180113 Ry iteration # 47 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.1 negative rho (up, down): 2.137E+02 0.000E+00 total cpu time spent up to now is 677.3 secs total energy = -3218.09487996 Ry Harris-Foulkes estimate = -3496.64614015 Ry estimated scf accuracy < 2291968.82975639 Ry iteration # 48 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 2.210E+02 0.000E+00 total cpu time spent up to now is 688.5 secs total energy = -3486.58531796 Ry Harris-Foulkes estimate = -3227.91286856 Ry estimated scf accuracy < 2294666.64297781 Ry iteration # 49 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 2.234E+02 0.000E+00 total cpu time spent up to now is 696.5 secs total energy = -3397.66449734 Ry Harris-Foulkes estimate = -3487.24774015 Ry estimated scf accuracy < 2302040.98184660 Ry iteration # 50 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.5 negative rho (up, down): 2.243E+02 0.000E+00 total cpu time spent up to now is 705.6 secs total energy = -3462.23357450 Ry Harris-Foulkes estimate = -3398.22620776 Ry estimated scf accuracy < 2301062.05287555 Ry iteration # 51 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.5 negative rho (up, down): 3.021E+02 0.000E+00 total cpu time spent up to now is 715.8 secs total energy = 25925.03642840 Ry Harris-Foulkes estimate = -3463.14907519 Ry estimated scf accuracy < 2303306.04318712 Ry iteration # 52 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 15.9 negative rho (up, down): 1.353E+02 0.000E+00 total cpu time spent up to now is 748.6 secs total energy = -19022.56410941 Ry Harris-Foulkes estimate = -53566.85595294 Ry estimated scf accuracy < 2371088.91559016 Ry iteration # 53 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.0 negative rho (up, down): 1.986E+02 0.000E+00 total cpu time spent up to now is 772.6 secs total energy = -11408.47505551 Ry Harris-Foulkes estimate = -19207.57060506 Ry estimated scf accuracy < 2308003.44251830 Ry iteration # 54 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.1 negative rho (up, down): 2.189E+02 0.000E+00 total cpu time spent up to now is 794.9 secs total energy = -6330.90774602 Ry Harris-Foulkes estimate = -11592.66243327 Ry estimated scf accuracy < 2324787.14302627 Ry iteration # 55 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 10.2 negative rho (up, down): 2.819E+02 0.000E+00 total cpu time spent up to now is 814.4 secs total energy = 67968.19398163 Ry Harris-Foulkes estimate = -6371.60679117 Ry estimated scf accuracy < 2280612.11796243 Ry iteration # 56 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.04E-03, avg # of iterations = 19.8 negative rho (up, down): 1.041E+02 0.000E+00 total cpu time spent up to now is 858.7 secs total energy = -30022.38034450 Ry Harris-Foulkes estimate = -74173.60308598 Ry estimated scf accuracy < 2371271.07006236 Ry iteration # 57 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 15.1 negative rho (up, down): 1.757E+02 0.000E+00 total cpu time spent up to now is 890.3 secs total energy = 1074.39209881 Ry Harris-Foulkes estimate = -30240.82498062 Ry estimated scf accuracy < 2340777.01492746 Ry iteration # 58 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.1 negative rho (up, down): 1.128E+02 0.000E+00 total cpu time spent up to now is 914.5 secs total energy = -1240.02233304 Ry Harris-Foulkes estimate = -2643.73036134 Ry estimated scf accuracy < 1694477.11809942 Ry iteration # 59 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 10.7 negative rho (up, down): 1.700E+02 0.000E+00 total cpu time spent up to now is 931.3 secs total energy = -2504.66555329 Ry Harris-Foulkes estimate = -1335.57658655 Ry estimated scf accuracy < 1995017.30262488 Ry iteration # 60 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 8.3 negative rho (up, down): 2.000E+02 0.000E+00 total cpu time spent up to now is 950.3 secs total energy = -1951.44084934 Ry Harris-Foulkes estimate = -2570.31500451 Ry estimated scf accuracy < 2225473.35602806 Ry iteration # 61 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.7 negative rho (up, down): 2.010E+02 0.000E+00 total cpu time spent up to now is 965.2 secs total energy = -418.74090000 Ry Harris-Foulkes estimate = -1975.75578158 Ry estimated scf accuracy < 2013095.52836148 Ry iteration # 62 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 8.4 negative rho (up, down): 1.473E+02 0.000E+00 total cpu time spent up to now is 981.5 secs total energy = 701.77369681 Ry Harris-Foulkes estimate = -2969.18930395 Ry estimated scf accuracy < 2264609.54308557 Ry iteration # 63 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.4 negative rho (up, down): 5.951E+01 0.000E+00 total cpu time spent up to now is 996.6 secs total energy = -1257.95997900 Ry Harris-Foulkes estimate = -1999.07801178 Ry estimated scf accuracy < 1221407.22168734 Ry iteration # 64 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 negative rho (up, down): 1.595E+02 0.000E+00 total cpu time spent up to now is 1011.5 secs total energy = -2004.27474367 Ry Harris-Foulkes estimate = -1683.21301293 Ry estimated scf accuracy < 2040217.38390046 Ry iteration # 65 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.9 negative rho (up, down): 1.991E+02 0.000E+00 total cpu time spent up to now is 1026.5 secs total energy = -2389.64753273 Ry Harris-Foulkes estimate = -2045.72766009 Ry estimated scf accuracy < 2208018.41737205 Ry iteration # 66 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.8 negative rho (up, down): 2.134E+02 0.000E+00 total cpu time spent up to now is 1042.2 secs total energy = -2459.21356449 Ry Harris-Foulkes estimate = -2406.12333180 Ry estimated scf accuracy < 2251324.51529366 Ry iteration # 67 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 2.182E+02 0.000E+00 total cpu time spent up to now is 1051.4 secs total energy = -2417.41492004 Ry Harris-Foulkes estimate = -2473.30785156 Ry estimated scf accuracy < 2252851.94075887 Ry iteration # 68 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.8 negative rho (up, down): 1.821E+02 0.000E+00 total cpu time spent up to now is 1063.5 secs total energy = -2304.02404421 Ry Harris-Foulkes estimate = -2700.77096905 Ry estimated scf accuracy < 2124219.68139782 Ry iteration # 69 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 negative rho (up, down): 1.972E+02 0.000E+00 total cpu time spent up to now is 1077.2 secs total energy = -2206.23887080 Ry Harris-Foulkes estimate = -2310.44823053 Ry estimated scf accuracy < 2069310.34607360 Ry iteration # 70 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.2 negative rho (up, down): 2.097E+02 0.000E+00 total cpu time spent up to now is 1086.9 secs total energy = -1289.21096514 Ry Harris-Foulkes estimate = -2224.70936763 Ry estimated scf accuracy < 2223935.51769672 Ry iteration # 71 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.6 negative rho (up, down): 2.511E+02 0.000E+00 total cpu time spent up to now is 1099.6 secs total energy = -8085.01540508 Ry Harris-Foulkes estimate = -1860.86442021 Ry estimated scf accuracy < 2176448.10718286 Ry iteration # 72 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 11.6 negative rho (up, down): 1.506E+02 0.000E+00 total cpu time spent up to now is 1124.7 secs total energy = -34562.47493951 Ry Harris-Foulkes estimate = -64579.65695058 Ry estimated scf accuracy < 2202934.18019706 Ry iteration # 73 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.1 negative rho (up, down): 2.013E+02 0.000E+00 total cpu time spent up to now is 1145.8 secs total energy = -21450.54331334 Ry Harris-Foulkes estimate = -36472.81047430 Ry estimated scf accuracy < 2351854.73351747 Ry iteration # 74 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 8.6 negative rho (up, down): 2.161E+02 0.000E+00 total cpu time spent up to now is 1161.9 secs total energy = -11281.27080835 Ry Harris-Foulkes estimate = -21486.05405270 Ry estimated scf accuracy < 2318934.57490710 Ry iteration # 75 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.9 negative rho (up, down): 2.171E+02 0.000E+00 total cpu time spent up to now is 1175.8 secs total energy = -5933.48707239 Ry Harris-Foulkes estimate = -11298.71429864 Ry estimated scf accuracy < 2318685.37100534 Ry iteration # 76 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.4 negative rho (up, down): 2.186E+02 0.000E+00 total cpu time spent up to now is 1186.8 secs total energy = 1360.25954466 Ry Harris-Foulkes estimate = -5948.42611091 Ry estimated scf accuracy < 2322084.23839384 Ry iteration # 77 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 6.0 negative rho (up, down): 6.951E+01 0.000E+00 total cpu time spent up to now is 1201.9 secs total energy = -1249.55484483 Ry Harris-Foulkes estimate = -2363.23779443 Ry estimated scf accuracy < 2251633.35846029 Ry iteration # 78 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.1 negative rho (up, down): 1.592E+02 0.000E+00 total cpu time spent up to now is 1212.6 secs total energy = -1227.57493999 Ry Harris-Foulkes estimate = -1279.48958544 Ry estimated scf accuracy < 1944496.32198658 Ry iteration # 79 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 1.902E+02 0.000E+00 total cpu time spent up to now is 1222.0 secs total energy = 310.62270367 Ry Harris-Foulkes estimate = -1241.97266716 Ry estimated scf accuracy < 2022159.16412806 Ry iteration # 80 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.0 negative rho (up, down): 7.512E+01 0.000E+00 total cpu time spent up to now is 1235.6 secs total energy = -1176.22683245 Ry Harris-Foulkes estimate = -1508.94974591 Ry estimated scf accuracy < 2140957.97288009 Ry iteration # 81 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 1.519E+02 0.000E+00 total cpu time spent up to now is 1247.6 secs total energy = -2847.04939571 Ry Harris-Foulkes estimate = -1221.07568105 Ry estimated scf accuracy < 1727546.23445862 Ry iteration # 82 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 1.927E+02 0.000E+00 total cpu time spent up to now is 1259.6 secs total energy = -2783.18116772 Ry Harris-Foulkes estimate = -2967.52256848 Ry estimated scf accuracy < 2106002.49845220 Ry iteration # 83 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 2.070E+02 0.000E+00 total cpu time spent up to now is 1268.3 secs total energy = -3900.72568006 Ry Harris-Foulkes estimate = -2793.08416334 Ry estimated scf accuracy < 2167066.18259057 Ry iteration # 84 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.0 negative rho (up, down): 2.143E+02 0.000E+00 total cpu time spent up to now is 1277.5 secs total energy = -3526.64414410 Ry Harris-Foulkes estimate = -3964.23307742 Ry estimated scf accuracy < 2301468.81849313 Ry iteration # 85 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 2.173E+02 0.000E+00 total cpu time spent up to now is 1285.9 secs total energy = -3115.25378320 Ry Harris-Foulkes estimate = -3529.35362143 Ry estimated scf accuracy < 2303111.01736244 Ry iteration # 86 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 2.180E+02 0.000E+00 total cpu time spent up to now is 1293.8 secs total energy = -3065.10531714 Ry Harris-Foulkes estimate = -3117.77531299 Ry estimated scf accuracy < 2295820.81742536 Ry iteration # 87 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.3 negative rho (up, down): 2.182E+02 0.000E+00 total cpu time spent up to now is 1301.3 secs total energy = -3050.54431742 Ry Harris-Foulkes estimate = -3065.58446586 Ry estimated scf accuracy < 2293364.73662239 Ry iteration # 88 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.0 negative rho (up, down): 5.144E+02 0.000E+00 total cpu time spent up to now is 1308.7 secs total energy = -326108.58830805 Ry Harris-Foulkes estimate = -3050.65985026 Ry estimated scf accuracy < 2291680.90484274 Ry iteration # 89 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 10.2 negative rho (up, down): 7.386E+02 0.000E+00 total cpu time spent up to now is 1333.5 secs total energy = -589095.46647496 Ry Harris-Foulkes estimate = -331003.86871144 Ry estimated scf accuracy < 2656791.45580437 Ry iteration # 90 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 15.2 negative rho (up, down): 1.993E+03 0.000E+00 total cpu time spent up to now is 1361.2 secs total energy = 1525184.56812824 Ry Harris-Foulkes estimate = -589209.08964504 Ry estimated scf accuracy < 2916682.94818322 Ry iteration # 91 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 22.9 negative rho (up, down): 9.935E+02 0.000E+00 total cpu time spent up to now is 1407.5 secs total energy =-1081524.05628313 Ry Harris-Foulkes estimate =-2467749.38686642 Ry estimated scf accuracy < 4801349.63257229 Ry iteration # 92 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 12.1 negative rho (up, down): 4.598E+02 0.000E+00 total cpu time spent up to now is 1433.4 secs total energy = -321977.78440446 Ry Harris-Foulkes estimate =-1081912.28911430 Ry estimated scf accuracy < 3412510.26883903 Ry iteration # 93 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 9.4 negative rho (up, down): 3.426E+02 0.000E+00 total cpu time spent up to now is 1455.6 secs total energy = -155259.65358263 Ry Harris-Foulkes estimate = -322401.60345043 Ry estimated scf accuracy < 2647078.13913221 Ry iteration # 94 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 7.1 negative rho (up, down): 2.488E+02 0.000E+00 total cpu time spent up to now is 1470.7 secs total energy = 52907.46904737 Ry Harris-Foulkes estimate = -155348.24810719 Ry estimated scf accuracy < 2473987.95656242 Ry iteration # 95 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 7.8 negative rho (up, down): 8.274E+01 0.000E+00 total cpu time spent up to now is 1491.1 secs total energy = 11413.39734087 Ry Harris-Foulkes estimate = -54344.02847465 Ry estimated scf accuracy < 2367348.16942865 Ry iteration # 96 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 7.7 negative rho (up, down): 1.157E+02 0.000E+00 total cpu time spent up to now is 1509.6 secs total energy = -1654.92848975 Ry Harris-Foulkes estimate = -12495.67626456 Ry estimated scf accuracy < 2330182.52694210 Ry iteration # 97 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.8 negative rho (up, down): 1.907E+02 0.000E+00 total cpu time spent up to now is 1524.4 secs total energy = -9425.68241664 Ry Harris-Foulkes estimate = -1708.93734134 Ry estimated scf accuracy < 2172286.66452106 Ry iteration # 98 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.5 negative rho (up, down): 2.461E+02 0.000E+00 total cpu time spent up to now is 1538.5 secs total energy = -44043.28657002 Ry Harris-Foulkes estimate = -9764.99273669 Ry estimated scf accuracy < 2334590.59609477 Ry iteration # 99 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.2 negative rho (up, down): 2.359E+02 0.000E+00 total cpu time spent up to now is 1552.7 secs total energy = -24005.37373438 Ry Harris-Foulkes estimate = -44174.12014989 Ry estimated scf accuracy < 2357074.22846405 Ry iteration #100 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.0 negative rho (up, down): 2.259E+02 0.000E+00 total cpu time spent up to now is 1563.7 secs total energy = -10927.56000159 Ry Harris-Foulkes estimate = -24011.95639033 Ry estimated scf accuracy < 2333982.33548435 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Be2W.save init_run : 5.21s CPU 5.59s WALL ( 1 calls) electrons : 1515.38s CPU 1556.87s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 4.24s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 1364.55s CPU 1383.96s WALL ( 101 calls) sum_band : 128.86s CPU 139.72s WALL ( 101 calls) v_of_rho : 2.05s CPU 2.07s WALL ( 101 calls) v_h : 0.17s CPU 0.18s WALL ( 101 calls) v_xc : 1.88s CPU 1.89s WALL ( 101 calls) newd : 17.10s CPU 27.52s WALL ( 101 calls) mix_rho : 1.69s CPU 1.68s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.44s CPU 2.61s WALL ( 3451 calls) cegterg : 1333.12s CPU 1343.00s WALL ( 1735 calls) Called by sum_band: sum_band:bec : 9.75s CPU 9.77s WALL ( 1717 calls) addusdens : 14.92s CPU 24.95s WALL ( 101 calls) Called by *egterg: h_psi : 758.18s CPU 763.98s WALL ( 12407 calls) s_psi : 58.64s CPU 58.46s WALL ( 12407 calls) g_psi : 2.36s CPU 2.46s WALL ( 10655 calls) cdiaghg : 296.60s CPU 300.42s WALL ( 12373 calls) cegterg:over : 78.00s CPU 78.03s WALL ( 10655 calls) cegterg:upda : 71.16s CPU 70.83s WALL ( 10655 calls) cegterg:last : 38.12s CPU 38.11s WALL ( 2661 calls) cdiaghg:chol : 18.26s CPU 18.61s WALL ( 12373 calls) cdiaghg:inve : 13.75s CPU 14.22s WALL ( 12373 calls) cdiaghg:para : 24.44s CPU 24.74s WALL ( 24746 calls) Called by h_psi: h_psi:vloc : 638.77s CPU 644.41s WALL ( 12407 calls) h_psi:vnl : 116.71s CPU 116.76s WALL ( 12407 calls) add_vuspsi : 58.03s CPU 57.84s WALL ( 12407 calls) General routines calbec : 72.25s CPU 72.57s WALL ( 14124 calls) fft : 4.52s CPU 4.42s WALL ( 3133 calls) ffts : 0.24s CPU 0.27s WALL ( 808 calls) fftw : 644.65s CPU 650.73s WALL ( 3501996 calls) interpolate : 1.44s CPU 1.44s WALL ( 808 calls) davcio : 0.01s CPU 0.04s WALL ( 35 calls) Parallel routines fft_scatter : 191.71s CPU 192.90s WALL ( 3505937 calls) PWSCF : 25m21.94s CPU 26m 5.51s WALL This run was terminated on: 16: 8:42 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=