Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:42:48 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), running on 72 processors 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 k-point group (pool) 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 37 22 6 2551 1170 170 Max 38 23 7 2560 1193 179 Sum 2689 1615 439 183895 85129 12517 bravais-lattice index = 14 lattice parameter (alat) = 10.2026 a.u. unit-cell volume = 1505.0826 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 56.0000 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)= 10.202631 celldm(2)= 1.000000 celldm(3)= 1.636414 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 1.636414 ) 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 0.611092 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 W 14.00 183.84000 W( 1.00) Re 15.00 186.20700 Re( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8182071 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8182071 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 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 0.2036974), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036974), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036974), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036974), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036974), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036974), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036974), wk = 0.0370370 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 = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 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 = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 183895 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 85129 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 310, 212) NL pseudopotentials 0.96 Mb ( 155, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.01 Mb ( 1260) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.01 Mb ( 310, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.64 Mb ( 408, 2, 212) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 175.99520, renormalised to 176.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 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 25.9 secs total energy = -2059.19416545 Ry Harris-Foulkes estimate = -2060.54280172 Ry estimated scf accuracy < 1.77743621 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.0 negative rho (up, down): 5.628E-03 0.000E+00 total cpu time spent up to now is 52.3 secs total energy = -2056.32927546 Ry Harris-Foulkes estimate = -2063.74037943 Ry estimated scf accuracy < 36.84019705 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 5.3 negative rho (up, down): 2.327E-01 0.000E+00 total cpu time spent up to now is 79.6 secs total energy = -2060.16240275 Ry Harris-Foulkes estimate = -2060.22096016 Ry estimated scf accuracy < 1.11709692 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 4.1 negative rho (up, down): 9.445E+02 0.000E+00 total cpu time spent up to now is 103.7 secs total energy = -534.92385057 Ry Harris-Foulkes estimate = -2076.80203570 Ry estimated scf accuracy < 770698.85793769 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.216E+03 0.000E+00 total cpu time spent up to now is 138.1 secs total energy = 657.37576494 Ry Harris-Foulkes estimate = -3567.34942300 Ry estimated scf accuracy < 1896458.96721914 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.116E+03 0.000E+00 total cpu time spent up to now is 166.6 secs total energy = 605.05385025 Ry Harris-Foulkes estimate = -4047.23609220 Ry estimated scf accuracy < 1849767.91426038 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.152E+03 0.000E+00 total cpu time spent up to now is 197.4 secs total energy = 587.21722429 Ry Harris-Foulkes estimate = -3910.46248106 Ry estimated scf accuracy < 1866442.08453690 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.117E+03 0.000E+00 total cpu time spent up to now is 225.5 secs total energy = 681.21120963 Ry Harris-Foulkes estimate = -3943.73839318 Ry estimated scf accuracy < 1805165.78214586 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.188E+03 0.000E+00 total cpu time spent up to now is 256.7 secs total energy = 111.70908957 Ry Harris-Foulkes estimate = -4124.67054206 Ry estimated scf accuracy < 1922197.76670023 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.144E+03 0.000E+00 total cpu time spent up to now is 286.6 secs total energy = 548.97828017 Ry Harris-Foulkes estimate = -3472.07983301 Ry estimated scf accuracy < 1892120.47465084 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.167E+03 0.000E+00 total cpu time spent up to now is 315.1 secs total energy = 285.53664256 Ry Harris-Foulkes estimate = -3871.16074282 Ry estimated scf accuracy < 1919393.77545269 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.148E+03 0.000E+00 total cpu time spent up to now is 342.9 secs total energy = 1106.74930910 Ry Harris-Foulkes estimate = -3652.16109735 Ry estimated scf accuracy < 1890321.10659072 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.163E+03 0.000E+00 total cpu time spent up to now is 375.6 secs total energy = -254.67040150 Ry Harris-Foulkes estimate = -4444.49951750 Ry estimated scf accuracy < 1917578.07502555 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 9.7 negative rho (up, down): 1.122E+03 0.000E+00 total cpu time spent up to now is 420.9 secs total energy = 786.70132277 Ry Harris-Foulkes estimate = -3074.36329114 Ry estimated scf accuracy < 1815968.79378499 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 7.0 negative rho (up, down): 1.164E+03 0.000E+00 total cpu time spent up to now is 453.7 secs total energy = -449.12167381 Ry Harris-Foulkes estimate = -4208.06775068 Ry estimated scf accuracy < 1875201.15470535 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.044E+03 0.000E+00 total cpu time spent up to now is 485.7 secs total energy = 902.08188109 Ry Harris-Foulkes estimate = -2845.43101902 Ry estimated scf accuracy < 1627296.32940288 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.2 negative rho (up, down): 1.070E+03 0.000E+00 total cpu time spent up to now is 524.7 secs total energy = -422.12834461 Ry Harris-Foulkes estimate = -4198.48986236 Ry estimated scf accuracy < 1617605.72125943 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.069E+03 0.000E+00 total cpu time spent up to now is 555.8 secs total energy = 1032.22194911 Ry Harris-Foulkes estimate = -2880.22656592 Ry estimated scf accuracy < 1515461.26831373 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.121E+03 0.000E+00 total cpu time spent up to now is 590.3 secs total energy = -1073.54815447 Ry Harris-Foulkes estimate = -4424.92743062 Ry estimated scf accuracy < 1692123.28332893 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.077E+03 0.000E+00 total cpu time spent up to now is 621.0 secs total energy = 526.05381517 Ry Harris-Foulkes estimate = -2228.50384248 Ry estimated scf accuracy < 1631041.71204739 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.7 negative rho (up, down): 1.128E+03 0.000E+00 total cpu time spent up to now is 651.7 secs total energy = -1111.07776713 Ry Harris-Foulkes estimate = -4050.58099790 Ry estimated scf accuracy < 1703921.17891609 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.125E+03 0.000E+00 total cpu time spent up to now is 682.5 secs total energy = 359.18881042 Ry Harris-Foulkes estimate = -2206.83422242 Ry estimated scf accuracy < 1698755.99476853 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.192E+03 0.000E+00 total cpu time spent up to now is 718.1 secs total energy = -718.09376254 Ry Harris-Foulkes estimate = -3864.74316021 Ry estimated scf accuracy < 1901228.50068184 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.100E+03 0.000E+00 total cpu time spent up to now is 747.8 secs total energy = 731.60773883 Ry Harris-Foulkes estimate = -2604.08941367 Ry estimated scf accuracy < 1733093.35103201 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.088E+03 0.000E+00 total cpu time spent up to now is 779.5 secs total energy = -1103.04366663 Ry Harris-Foulkes estimate = -4165.07203922 Ry estimated scf accuracy < 1627075.64793463 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.3 negative rho (up, down): 1.360E+03 0.000E+00 total cpu time spent up to now is 814.1 secs total energy = 1515.80375862 Ry Harris-Foulkes estimate = -2803.37536252 Ry estimated scf accuracy < 1875892.53778558 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 7.0 negative rho (up, down): 1.116E+03 0.000E+00 total cpu time spent up to now is 848.4 secs total energy = -952.91189067 Ry Harris-Foulkes estimate = -4862.20992562 Ry estimated scf accuracy < 1927810.25963353 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 9.785E+02 0.000E+00 total cpu time spent up to now is 880.1 secs total energy = 98.98058005 Ry Harris-Foulkes estimate = -2347.37415303 Ry estimated scf accuracy < 1427482.97953067 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.223E+03 0.000E+00 total cpu time spent up to now is 917.2 secs total energy = -545.81063172 Ry Harris-Foulkes estimate = -3619.75129010 Ry estimated scf accuracy < 1901100.74866865 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.8 negative rho (up, down): 8.759E+02 0.000E+00 total cpu time spent up to now is 958.3 secs total energy = -1173.94800918 Ry Harris-Foulkes estimate = -2926.57726737 Ry estimated scf accuracy < 960405.69842947 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.285E+03 0.000E+00 total cpu time spent up to now is 992.4 secs total energy = -332.76708146 Ry Harris-Foulkes estimate = -2449.41750468 Ry estimated scf accuracy < 1630282.34644300 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 7.2 negative rho (up, down): 1.101E+03 0.000E+00 total cpu time spent up to now is 1027.4 secs total energy = 866.68805093 Ry Harris-Foulkes estimate = -3091.79869505 Ry estimated scf accuracy < 1852613.48967233 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.3 negative rho (up, down): 1.158E+03 0.000E+00 total cpu time spent up to now is 1062.2 secs total energy = -237.54773598 Ry Harris-Foulkes estimate = -4274.68559417 Ry estimated scf accuracy < 1838313.02172570 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.4 negative rho (up, down): 1.144E+03 0.000E+00 total cpu time spent up to now is 1096.8 secs total energy = 1170.25144786 Ry Harris-Foulkes estimate = -3030.89677668 Ry estimated scf accuracy < 1866209.05482898 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.152E+03 0.000E+00 total cpu time spent up to now is 1130.5 secs total energy = -739.95982812 Ry Harris-Foulkes estimate = -4441.48559157 Ry estimated scf accuracy < 1888401.56173268 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.058E+03 0.000E+00 total cpu time spent up to now is 1158.7 secs total energy = 901.37981766 Ry Harris-Foulkes estimate = -2635.19599085 Ry estimated scf accuracy < 1472436.95725644 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.9 negative rho (up, down): 1.165E+03 0.000E+00 total cpu time spent up to now is 1193.3 secs total energy = -799.98814049 Ry Harris-Foulkes estimate = -4468.18089825 Ry estimated scf accuracy < 1743088.53793782 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.7 negative rho (up, down): 1.158E+03 0.000E+00 total cpu time spent up to now is 1228.6 secs total energy = 440.34333497 Ry Harris-Foulkes estimate = -2555.96864686 Ry estimated scf accuracy < 1838525.80174046 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.2 negative rho (up, down): 1.187E+03 0.000E+00 total cpu time spent up to now is 1257.6 secs total energy = -597.73670513 Ry Harris-Foulkes estimate = -3848.99701220 Ry estimated scf accuracy < 1916364.91407799 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.157E+03 0.000E+00 total cpu time spent up to now is 1286.1 secs total energy = 441.91689695 Ry Harris-Foulkes estimate = -2712.83165268 Ry estimated scf accuracy < 1863438.46564230 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.188E+03 0.000E+00 total cpu time spent up to now is 1314.5 secs total energy = -527.19859498 Ry Harris-Foulkes estimate = -3828.82864169 Ry estimated scf accuracy < 1919430.09705944 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.151E+03 0.000E+00 total cpu time spent up to now is 1342.9 secs total energy = 232.69282167 Ry Harris-Foulkes estimate = -2789.30307509 Ry estimated scf accuracy < 1848940.80748712 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.186E+03 0.000E+00 total cpu time spent up to now is 1374.0 secs total energy = -706.95309686 Ry Harris-Foulkes estimate = -3649.41379339 Ry estimated scf accuracy < 1904330.29340353 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.117E+03 0.000E+00 total cpu time spent up to now is 1402.8 secs total energy = 651.77891563 Ry Harris-Foulkes estimate = -2612.65533126 Ry estimated scf accuracy < 1773191.27498807 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.088E+03 0.000E+00 total cpu time spent up to now is 1434.3 secs total energy = -1022.29818803 Ry Harris-Foulkes estimate = -4116.48760265 Ry estimated scf accuracy < 1622891.42426828 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.2 negative rho (up, down): 1.318E+03 0.000E+00 total cpu time spent up to now is 1470.0 secs total energy = 1361.15587515 Ry Harris-Foulkes estimate = -2625.57195100 Ry estimated scf accuracy < 1842279.87311270 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.123E+03 0.000E+00 total cpu time spent up to now is 1502.6 secs total energy = -756.81615802 Ry Harris-Foulkes estimate = -4711.91675974 Ry estimated scf accuracy < 1920064.35175974 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.072E+03 0.000E+00 total cpu time spent up to now is 1533.9 secs total energy = 833.21616035 Ry Harris-Foulkes estimate = -2531.57307856 Ry estimated scf accuracy < 1680286.92214061 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.149E+03 0.000E+00 total cpu time spent up to now is 1565.5 secs total energy = -554.86617300 Ry Harris-Foulkes estimate = -4169.43506729 Ry estimated scf accuracy < 1826343.82348434 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.041E+03 0.000E+00 total cpu time spent up to now is 1594.4 secs total energy = 779.49299100 Ry Harris-Foulkes estimate = -2775.79951120 Ry estimated scf accuracy < 1513075.35934184 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.7 negative rho (up, down): 1.135E+03 0.000E+00 total cpu time spent up to now is 1628.1 secs total energy = -861.71082154 Ry Harris-Foulkes estimate = -4268.48448730 Ry estimated scf accuracy < 1652491.69446656 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.094E+03 0.000E+00 total cpu time spent up to now is 1665.7 secs total energy = 644.36369849 Ry Harris-Foulkes estimate = -2434.64344448 Ry estimated scf accuracy < 1683827.69727100 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.087E+03 0.000E+00 total cpu time spent up to now is 1692.7 secs total energy = -1010.30694879 Ry Harris-Foulkes estimate = -4119.99152611 Ry estimated scf accuracy < 1603880.64089541 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.267E+03 0.000E+00 total cpu time spent up to now is 1723.8 secs total energy = 1269.84089649 Ry Harris-Foulkes estimate = -2502.82550003 Ry estimated scf accuracy < 1789552.69684332 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.121E+03 0.000E+00 total cpu time spent up to now is 1756.0 secs total energy = -309.86381141 Ry Harris-Foulkes estimate = -4628.47859412 Ry estimated scf accuracy < 1879147.68244212 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.8 negative rho (up, down): 1.053E+03 0.000E+00 total cpu time spent up to now is 1788.6 secs total energy = 837.29044082 Ry Harris-Foulkes estimate = -2993.08704852 Ry estimated scf accuracy < 1603642.65490014 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.048E+03 0.000E+00 total cpu time spent up to now is 1822.7 secs total energy = -564.79808133 Ry Harris-Foulkes estimate = -4142.99659652 Ry estimated scf accuracy < 1557293.19929520 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.7 negative rho (up, down): 1.222E+03 0.000E+00 total cpu time spent up to now is 1852.5 secs total energy = 1165.76085830 Ry Harris-Foulkes estimate = -2834.91987981 Ry estimated scf accuracy < 1840030.15056412 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.6 negative rho (up, down): 1.138E+03 0.000E+00 total cpu time spent up to now is 1884.4 secs total energy = -699.76821883 Ry Harris-Foulkes estimate = -4465.54976695 Ry estimated scf accuracy < 1903790.84875236 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.062E+03 0.000E+00 total cpu time spent up to now is 1912.1 secs total energy = 812.00290842 Ry Harris-Foulkes estimate = -2593.14523515 Ry estimated scf accuracy < 1658573.63448047 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.131E+03 0.000E+00 total cpu time spent up to now is 1943.2 secs total energy = -372.48318714 Ry Harris-Foulkes estimate = -4136.60488799 Ry estimated scf accuracy < 1775891.18759884 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.2 negative rho (up, down): 1.121E+03 0.000E+00 total cpu time spent up to now is 1971.2 secs total energy = 1127.19292417 Ry Harris-Foulkes estimate = -2895.76035978 Ry estimated scf accuracy < 1805990.21679939 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.4 negative rho (up, down): 1.076E+03 0.000E+00 total cpu time spent up to now is 2000.2 secs total energy = -499.15217632 Ry Harris-Foulkes estimate = -4475.85124365 Ry estimated scf accuracy < 1645813.38520509 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.065E+03 0.000E+00 total cpu time spent up to now is 2035.4 secs total energy = 871.27717936 Ry Harris-Foulkes estimate = -2815.37740026 Ry estimated scf accuracy < 1514184.66225800 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.4 negative rho (up, down): 1.110E+03 0.000E+00 total cpu time spent up to now is 2073.7 secs total energy = -1057.96292542 Ry Harris-Foulkes estimate = -4248.32170821 Ry estimated scf accuracy < 1670641.51594385 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.154E+03 0.000E+00 total cpu time spent up to now is 2101.9 secs total energy = 83.11799638 Ry Harris-Foulkes estimate = -2286.21635973 Ry estimated scf accuracy < 1755822.97465577 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.5 negative rho (up, down): 1.176E+03 0.000E+00 total cpu time spent up to now is 2134.3 secs total energy = -803.24443258 Ry Harris-Foulkes estimate = -3552.40291320 Ry estimated scf accuracy < 1876657.20310736 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.054E+03 0.000E+00 total cpu time spent up to now is 2167.2 secs total energy = 848.16684201 Ry Harris-Foulkes estimate = -2623.22994532 Ry estimated scf accuracy < 1466034.68739011 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.8 negative rho (up, down): 1.046E+03 0.000E+00 total cpu time spent up to now is 2199.3 secs total energy = -757.67468301 Ry Harris-Foulkes estimate = -4186.48786525 Ry estimated scf accuracy < 1540011.26947062 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.085E+03 0.000E+00 total cpu time spent up to now is 2227.9 secs total energy = 856.94417063 Ry Harris-Foulkes estimate = -2527.47757989 Ry estimated scf accuracy < 1588849.37558671 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.148E+03 0.000E+00 total cpu time spent up to now is 2264.8 secs total energy = -503.21056284 Ry Harris-Foulkes estimate = -4239.90613160 Ry estimated scf accuracy < 1833904.80999061 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.041E+03 0.000E+00 total cpu time spent up to now is 2292.8 secs total energy = 788.39039674 Ry Harris-Foulkes estimate = -2820.48030988 Ry estimated scf accuracy < 1528309.57076549 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.044E+03 0.000E+00 total cpu time spent up to now is 2330.7 secs total energy = -654.52465716 Ry Harris-Foulkes estimate = -4114.18577538 Ry estimated scf accuracy < 1542118.40027336 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.035E+03 0.000E+00 total cpu time spent up to now is 2360.7 secs total energy = 893.15185612 Ry Harris-Foulkes estimate = -2612.31149154 Ry estimated scf accuracy < 1525866.30239814 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.058E+03 0.000E+00 total cpu time spent up to now is 2392.0 secs total energy = -606.53159663 Ry Harris-Foulkes estimate = -4236.67783606 Ry estimated scf accuracy < 1543488.92252167 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.097E+03 0.000E+00 total cpu time spent up to now is 2427.4 secs total energy = 898.40759186 Ry Harris-Foulkes estimate = -2677.32058478 Ry estimated scf accuracy < 1621551.02802964 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.152E+03 0.000E+00 total cpu time spent up to now is 2465.2 secs total energy = -715.23826844 Ry Harris-Foulkes estimate = -4264.92151754 Ry estimated scf accuracy < 1852138.56621482 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.050E+03 0.000E+00 total cpu time spent up to now is 2494.7 secs total energy = 848.42172014 Ry Harris-Foulkes estimate = -2634.21452647 Ry estimated scf accuracy < 1477412.52894108 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.9 negative rho (up, down): 1.167E+03 0.000E+00 total cpu time spent up to now is 2528.9 secs total energy = -839.18813876 Ry Harris-Foulkes estimate = -4421.25067557 Ry estimated scf accuracy < 1732618.10331455 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.2 negative rho (up, down): 1.158E+03 0.000E+00 total cpu time spent up to now is 2563.3 secs total energy = 425.66555049 Ry Harris-Foulkes estimate = -2531.31983004 Ry estimated scf accuracy < 1836146.26950152 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.181E+03 0.000E+00 total cpu time spent up to now is 2594.1 secs total energy = -781.65713884 Ry Harris-Foulkes estimate = -3854.69712079 Ry estimated scf accuracy < 1897084.00760298 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.044E+03 0.000E+00 total cpu time spent up to now is 2622.4 secs total energy = 931.14663364 Ry Harris-Foulkes estimate = -2570.10273298 Ry estimated scf accuracy < 1564688.37886675 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.137E+03 0.000E+00 total cpu time spent up to now is 2657.7 secs total energy = -801.79877781 Ry Harris-Foulkes estimate = -4312.98173584 Ry estimated scf accuracy < 1707787.70273553 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.061E+03 0.000E+00 total cpu time spent up to now is 2687.8 secs total energy = 942.55432527 Ry Harris-Foulkes estimate = -2550.15949497 Ry estimated scf accuracy < 1471867.94821982 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.050E+03 0.000E+00 total cpu time spent up to now is 2718.6 secs total energy = -419.74936096 Ry Harris-Foulkes estimate = -4282.51259654 Ry estimated scf accuracy < 1563309.57137142 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.252E+03 0.000E+00 total cpu time spent up to now is 2750.3 secs total energy = 1308.68403925 Ry Harris-Foulkes estimate = -3072.53085305 Ry estimated scf accuracy < 1886694.37923414 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.130E+03 0.000E+00 total cpu time spent up to now is 2782.3 secs total energy = -489.00239824 Ry Harris-Foulkes estimate = -4599.50562664 Ry estimated scf accuracy < 1892590.06469800 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.1 negative rho (up, down): 1.046E+03 0.000E+00 total cpu time spent up to now is 2812.8 secs total energy = 738.94735224 Ry Harris-Foulkes estimate = -2861.20277426 Ry estimated scf accuracy < 1523132.32317517 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.103E+03 0.000E+00 total cpu time spent up to now is 2851.5 secs total energy = -1077.52019941 Ry Harris-Foulkes estimate = -4163.51992371 Ry estimated scf accuracy < 1605483.01230280 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.6 negative rho (up, down): 1.141E+03 0.000E+00 total cpu time spent up to now is 2887.7 secs total energy = 367.11456414 Ry Harris-Foulkes estimate = -2259.46374892 Ry estimated scf accuracy < 1724255.87805501 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.191E+03 0.000E+00 total cpu time spent up to now is 2922.5 secs total energy = -513.76189258 Ry Harris-Foulkes estimate = -3848.83738764 Ry estimated scf accuracy < 1914717.21862341 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.159E+03 0.000E+00 total cpu time spent up to now is 2950.4 secs total energy = 593.09595415 Ry Harris-Foulkes estimate = -2793.03395873 Ry estimated scf accuracy < 1873009.09545032 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.188E+03 0.000E+00 total cpu time spent up to now is 2978.6 secs total energy = -292.05252404 Ry Harris-Foulkes estimate = -3975.32491959 Ry estimated scf accuracy < 1921490.39707822 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.161E+03 0.000E+00 total cpu time spent up to now is 3006.5 secs total energy = 409.18520340 Ry Harris-Foulkes estimate = -3014.71398859 Ry estimated scf accuracy < 1873800.31330711 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.175E+03 0.000E+00 total cpu time spent up to now is 3035.0 secs total energy = -778.23154607 Ry Harris-Foulkes estimate = -3833.50943881 Ry estimated scf accuracy < 1883005.06556912 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 5.0 negative rho (up, down): 1.031E+03 0.000E+00 total cpu time spent up to now is 3063.9 secs total energy = 956.37681689 Ry Harris-Foulkes estimate = -2585.51212664 Ry estimated scf accuracy < 1509903.53543911 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.179E+03 0.000E+00 total cpu time spent up to now is 3103.4 secs total energy = -708.34122108 Ry Harris-Foulkes estimate = -4377.35332958 Ry estimated scf accuracy < 1749023.13062986 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.0 negative rho (up, down): 1.027E+03 0.000E+00 total cpu time spent up to now is 3141.3 secs total energy = 960.66320797 Ry Harris-Foulkes estimate = -2606.20626595 Ry estimated scf accuracy < 1517790.05092630 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.203E+03 0.000E+00 total cpu time spent up to now is 3178.8 secs total energy = -638.00295414 Ry Harris-Foulkes estimate = -4406.61182214 Ry estimated scf accuracy < 1792375.01736771 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 6.1 negative rho (up, down): 1.076E+03 0.000E+00 total cpu time spent up to now is 3217.2 secs total energy = 894.46001739 Ry Harris-Foulkes estimate = -2671.21426876 Ry estimated scf accuracy < 1676858.66780971 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Re2W.save init_run : 6.64s CPU 6.84s WALL ( 1 calls) electrons : 3187.81s CPU 3208.03s WALL ( 1 calls) Called by init_run: wfcinit : 6.08s CPU 6.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 2955.88s CPU 2974.03s WALL ( 100 calls) sum_band : 213.22s CPU 215.20s WALL ( 100 calls) v_of_rho : 0.91s CPU 0.92s WALL ( 101 calls) v_h : 0.07s CPU 0.08s WALL ( 101 calls) v_xc : 0.84s CPU 0.84s WALL ( 101 calls) newd : 16.44s CPU 16.46s WALL ( 101 calls) mix_rho : 0.77s CPU 0.79s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.27s CPU 1.24s WALL ( 2814 calls) cegterg : 2926.85s CPU 2944.52s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 23.03s CPU 22.96s WALL ( 1400 calls) addusdens : 7.37s CPU 7.40s WALL ( 100 calls) Called by *egterg: h_psi : 1295.39s CPU 1310.13s WALL ( 9325 calls) s_psi : 145.96s CPU 146.02s WALL ( 9325 calls) g_psi : 1.52s CPU 1.62s WALL ( 7911 calls) cdiaghg : 1196.49s CPU 1199.10s WALL ( 9311 calls) cegterg:over : 135.58s CPU 135.46s WALL ( 7911 calls) cegterg:upda : 81.24s CPU 81.25s WALL ( 7911 calls) cegterg:last : 34.46s CPU 34.55s WALL ( 1658 calls) cdiaghg:chol : 58.55s CPU 58.79s WALL ( 9311 calls) cdiaghg:inve : 52.04s CPU 52.22s WALL ( 9311 calls) cdiaghg:para : 98.74s CPU 99.00s WALL ( 18622 calls) Called by h_psi: h_psi:vloc : 1077.89s CPU 1092.47s WALL ( 9325 calls) h_psi:vnl : 215.58s CPU 215.67s WALL ( 9325 calls) add_vuspsi : 114.51s CPU 114.30s WALL ( 9325 calls) General routines calbec : 128.60s CPU 128.91s WALL ( 10725 calls) fft : 2.25s CPU 2.33s WALL ( 3123 calls) ffts : 0.48s CPU 0.45s WALL ( 804 calls) fftw : 1185.11s CPU 1201.19s WALL ( 4929508 calls) interpolate : 1.03s CPU 1.06s WALL ( 804 calls) davcio : 0.01s CPU 0.04s WALL ( 32 calls) Parallel routines fft_scatter : 768.22s CPU 778.21s WALL ( 4933435 calls) PWSCF : 53m16.51s CPU 53m42.95s WALL This run was terminated on: 9:36:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=