Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:17:48 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 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 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 27 23 7 2415 1899 291 Max 28 24 8 2426 1930 301 Sum 1003 847 253 87125 68899 10685 bravais-lattice index = 14 lattice parameter (alat) = 6.2229 a.u. unit-cell volume = 713.5904 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 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)= 6.222868 celldm(2)= 1.000000 celldm(3)= 3.419374 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 3.419374 ) 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 0.292451 ) 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0974837), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0974837), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0974837), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0974837), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0974837), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0974837), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0974837), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0974837), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0974837), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0974837), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0974837), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0974837), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0974837), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0974837), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0974837), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 87125 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 68899 G-vectors FFT dimensions: ( 36, 36, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 512, 98) NL pseudopotentials 1.06 Mb ( 256, 272) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2426) G-vector shells 0.01 Mb ( 1190) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 512, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.81 Mb ( 272, 2, 98) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 81.99764, renormalised to 82.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 6.444E-02 0.000E+00 total cpu time spent up to now is 16.0 secs total energy = -934.75903976 Ry Harris-Foulkes estimate = -935.31969244 Ry estimated scf accuracy < 0.83585963 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.0 negative rho (up, down): 2.600E+01 0.000E+00 total cpu time spent up to now is 31.2 secs total energy = -884.81879446 Ry Harris-Foulkes estimate = -941.64904357 Ry estimated scf accuracy < 227244.21700753 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.3 negative rho (up, down): 2.461E+00 0.000E+00 total cpu time spent up to now is 47.1 secs total energy = -930.79802824 Ry Harris-Foulkes estimate = -937.86582073 Ry estimated scf accuracy < 333.93402486 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 8.725E-02 0.000E+00 total cpu time spent up to now is 60.9 secs total energy = -933.78425529 Ry Harris-Foulkes estimate = -935.56285273 Ry estimated scf accuracy < 5.93698750 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.4 negative rho (up, down): 5.559E-02 0.000E+00 total cpu time spent up to now is 71.5 secs total energy = -934.81341846 Ry Harris-Foulkes estimate = -934.41286652 Ry estimated scf accuracy < 1.18490585 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 2.274E+01 0.000E+00 total cpu time spent up to now is 84.4 secs total energy = -968.94415267 Ry Harris-Foulkes estimate = -938.05821206 Ry estimated scf accuracy < 169910.97662303 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.9 negative rho (up, down): 5.529E+01 0.000E+00 total cpu time spent up to now is 99.5 secs total energy = -1191.35887074 Ry Harris-Foulkes estimate = -982.43574555 Ry estimated scf accuracy < 401131.28292956 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.4 negative rho (up, down): 9.453E+01 0.000E+00 total cpu time spent up to now is 113.6 secs total energy = -1306.39366896 Ry Harris-Foulkes estimate = -1263.23313249 Ry estimated scf accuracy < 849470.02718984 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 1.102E+02 0.000E+00 total cpu time spent up to now is 124.3 secs total energy = -1119.43740549 Ry Harris-Foulkes estimate = -1356.70267369 Ry estimated scf accuracy < 1016887.11963275 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.5 negative rho (up, down): 1.118E+02 0.000E+00 total cpu time spent up to now is 135.1 secs total energy = -1126.38653253 Ry Harris-Foulkes estimate = -1125.52778995 Ry estimated scf accuracy < 881020.26832497 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 negative rho (up, down): 1.129E+02 0.000E+00 total cpu time spent up to now is 142.4 secs total energy = -1114.95672116 Ry Harris-Foulkes estimate = -1126.55850569 Ry estimated scf accuracy < 897355.52426101 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 negative rho (up, down): 1.139E+02 0.000E+00 total cpu time spent up to now is 149.8 secs total energy = -1142.53859240 Ry Harris-Foulkes estimate = -1115.41273208 Ry estimated scf accuracy < 915929.34699310 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.136E+02 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -1138.06726126 Ry Harris-Foulkes estimate = -1143.80842445 Ry estimated scf accuracy < 894676.59586986 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.145E+02 0.000E+00 total cpu time spent up to now is 165.7 secs total energy = -1011.26077913 Ry Harris-Foulkes estimate = -1138.66337896 Ry estimated scf accuracy < 919231.41387465 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.4 negative rho (up, down): 1.011E+02 0.000E+00 total cpu time spent up to now is 181.4 secs total energy = -931.35447963 Ry Harris-Foulkes estimate = -1021.18972120 Ry estimated scf accuracy < 682881.27953018 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.7 negative rho (up, down): 7.404E+01 0.000E+00 total cpu time spent up to now is 196.8 secs total energy = -1077.16600999 Ry Harris-Foulkes estimate = -947.09494533 Ry estimated scf accuracy < 343155.24177450 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 8.6 negative rho (up, down): 1.041E+02 0.000E+00 total cpu time spent up to now is 215.4 secs total energy = -1254.08537169 Ry Harris-Foulkes estimate = -1158.14372475 Ry estimated scf accuracy < 969498.57123292 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 9.8 negative rho (up, down): 1.049E+02 0.000E+00 total cpu time spent up to now is 235.8 secs total energy = -1361.02912819 Ry Harris-Foulkes estimate = -1672.85156329 Ry estimated scf accuracy < 1098311.78735311 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.4 negative rho (up, down): 1.139E+02 0.000E+00 total cpu time spent up to now is 251.7 secs total energy = -1053.22252756 Ry Harris-Foulkes estimate = -1412.05061344 Ry estimated scf accuracy < 899484.44379873 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 10.5 negative rho (up, down): 1.079E+02 0.000E+00 total cpu time spent up to now is 279.0 secs total energy = -333.20154766 Ry Harris-Foulkes estimate = -1330.53219813 Ry estimated scf accuracy < 904205.79160389 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 8.2 negative rho (up, down): 4.846E+01 0.000E+00 total cpu time spent up to now is 298.3 secs total energy = -1197.36570007 Ry Harris-Foulkes estimate = -1604.67467136 Ry estimated scf accuracy < 865552.99063923 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 8.8 negative rho (up, down): 1.014E+02 0.000E+00 total cpu time spent up to now is 322.4 secs total energy = -1838.03172362 Ry Harris-Foulkes estimate = -1462.17646370 Ry estimated scf accuracy < 1110906.60513601 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.0 negative rho (up, down): 1.203E+02 0.000E+00 total cpu time spent up to now is 339.6 secs total energy = -2035.09635278 Ry Harris-Foulkes estimate = -1851.02144575 Ry estimated scf accuracy < 1140045.81392402 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.5 negative rho (up, down): 1.249E+02 0.000E+00 total cpu time spent up to now is 353.4 secs total energy = -1826.27756407 Ry Harris-Foulkes estimate = -2048.83649443 Ry estimated scf accuracy < 1131532.33201657 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.5 negative rho (up, down): 1.249E+02 0.000E+00 total cpu time spent up to now is 368.3 secs total energy = -2109.87731795 Ry Harris-Foulkes estimate = -1842.00054818 Ry estimated scf accuracy < 1080529.83634641 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.1 negative rho (up, down): 1.269E+02 0.000E+00 total cpu time spent up to now is 383.4 secs total energy = -1314.36786546 Ry Harris-Foulkes estimate = -2129.12248952 Ry estimated scf accuracy < 1135835.47935267 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.3 negative rho (up, down): 1.229E+02 0.000E+00 total cpu time spent up to now is 398.5 secs total energy = -310.58241004 Ry Harris-Foulkes estimate = -1349.66268103 Ry estimated scf accuracy < 1058234.63176885 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.2 negative rho (up, down): 3.757E+01 0.000E+00 total cpu time spent up to now is 414.9 secs total energy = -1110.23072310 Ry Harris-Foulkes estimate = -1254.04731687 Ry estimated scf accuracy < 1068763.37231347 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.2 negative rho (up, down): 9.309E+01 0.000E+00 total cpu time spent up to now is 429.5 secs total energy = -1089.56778102 Ry Harris-Foulkes estimate = -1122.50838440 Ry estimated scf accuracy < 985303.45327055 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.4 negative rho (up, down): 1.039E+02 0.000E+00 total cpu time spent up to now is 442.6 secs total energy = -1137.53411259 Ry Harris-Foulkes estimate = -1101.84447324 Ry estimated scf accuracy < 853501.75423496 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.146E+02 0.000E+00 total cpu time spent up to now is 451.5 secs total energy = -801.20069260 Ry Harris-Foulkes estimate = -1154.45794648 Ry estimated scf accuracy < 1012933.68852458 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.3 negative rho (up, down): 2.220E+01 0.000E+00 total cpu time spent up to now is 465.7 secs total energy = -944.49547542 Ry Harris-Foulkes estimate = -921.17673618 Ry estimated scf accuracy < 21.41117942 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 negative rho (up, down): 5.914E+01 0.000E+00 total cpu time spent up to now is 480.6 secs total energy = -1018.29449494 Ry Harris-Foulkes estimate = -1018.94459503 Ry estimated scf accuracy < 477341.59292188 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 7.448E+01 0.000E+00 total cpu time spent up to now is 493.7 secs total energy = -1249.12177973 Ry Harris-Foulkes estimate = -1021.65283692 Ry estimated scf accuracy < 516691.75424844 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 506.5 secs total energy = -868.83189054 Ry Harris-Foulkes estimate = -1324.05983364 Ry estimated scf accuracy < 921616.77755430 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.3 negative rho (up, down): 5.455E+01 0.000E+00 total cpu time spent up to now is 521.6 secs total energy = -991.20047970 Ry Harris-Foulkes estimate = -930.35149377 Ry estimated scf accuracy < 152294.03569494 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.0 negative rho (up, down): 8.656E+01 0.000E+00 total cpu time spent up to now is 537.2 secs total energy = -931.50401831 Ry Harris-Foulkes estimate = -1034.46599871 Ry estimated scf accuracy < 745936.72121887 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.4 negative rho (up, down): 7.489E+01 0.000E+00 total cpu time spent up to now is 551.6 secs total energy = -1107.88206553 Ry Harris-Foulkes estimate = -971.22972647 Ry estimated scf accuracy < 440795.02247277 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 1.001E+02 0.000E+00 total cpu time spent up to now is 566.2 secs total energy = -566.88279646 Ry Harris-Foulkes estimate = -1148.61482745 Ry estimated scf accuracy < 912643.03859257 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.5 negative rho (up, down): 4.181E+01 0.000E+00 total cpu time spent up to now is 581.9 secs total energy = -1405.03478052 Ry Harris-Foulkes estimate = -1088.06894906 Ry estimated scf accuracy < 804625.03065856 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.8 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 598.6 secs total energy = -1699.71541854 Ry Harris-Foulkes estimate = -1551.85851418 Ry estimated scf accuracy < 1122164.36217353 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.6 negative rho (up, down): 1.175E+02 0.000E+00 total cpu time spent up to now is 613.7 secs total energy = -1420.34046696 Ry Harris-Foulkes estimate = -1742.44039764 Ry estimated scf accuracy < 1096539.13031690 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 10.2 negative rho (up, down): 1.231E+02 0.000E+00 total cpu time spent up to now is 632.5 secs total energy = -1758.81048610 Ry Harris-Foulkes estimate = -1446.63443689 Ry estimated scf accuracy < 1101680.12757544 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.5 negative rho (up, down): 1.251E+02 0.000E+00 total cpu time spent up to now is 644.2 secs total energy = -1344.18560008 Ry Harris-Foulkes estimate = -1763.57282791 Ry estimated scf accuracy < 1106655.60329837 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.6 negative rho (up, down): 1.093E+02 0.000E+00 total cpu time spent up to now is 658.9 secs total energy = -1918.63018615 Ry Harris-Foulkes estimate = -1459.94701556 Ry estimated scf accuracy < 898348.75281313 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 negative rho (up, down): 1.145E+02 0.000E+00 total cpu time spent up to now is 672.6 secs total energy = -1895.89399802 Ry Harris-Foulkes estimate = -1946.59826020 Ry estimated scf accuracy < 922317.24675524 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 negative rho (up, down): 1.157E+02 0.000E+00 total cpu time spent up to now is 681.7 secs total energy = -1964.86904505 Ry Harris-Foulkes estimate = -1897.77744818 Ry estimated scf accuracy < 912809.81388702 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.228E+02 0.000E+00 total cpu time spent up to now is 689.7 secs total energy = -1310.57723722 Ry Harris-Foulkes estimate = -1965.02555640 Ry estimated scf accuracy < 916194.68261425 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 9.8 negative rho (up, down): 1.117E+02 0.000E+00 total cpu time spent up to now is 712.7 secs total energy = -1503.12194531 Ry Harris-Foulkes estimate = -1452.10689735 Ry estimated scf accuracy < 734317.26114262 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.8 negative rho (up, down): 1.179E+02 0.000E+00 total cpu time spent up to now is 730.7 secs total energy = -1093.75052650 Ry Harris-Foulkes estimate = -1568.14281679 Ry estimated scf accuracy < 876941.46283900 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.2 negative rho (up, down): 5.215E+01 0.000E+00 total cpu time spent up to now is 746.9 secs total energy = -1050.89070355 Ry Harris-Foulkes estimate = -1252.63936195 Ry estimated scf accuracy < 373247.39646623 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.4 negative rho (up, down): 9.965E+01 0.000E+00 total cpu time spent up to now is 762.7 secs total energy = -1423.68663171 Ry Harris-Foulkes estimate = -1206.95118242 Ry estimated scf accuracy < 1029211.20060496 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.9 negative rho (up, down): 1.174E+02 0.000E+00 total cpu time spent up to now is 777.0 secs total energy = -1313.17554765 Ry Harris-Foulkes estimate = -1440.59760268 Ry estimated scf accuracy < 1087021.40018868 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.4 negative rho (up, down): 1.230E+02 0.000E+00 total cpu time spent up to now is 792.6 secs total energy = -2036.30572503 Ry Harris-Foulkes estimate = -1326.68556405 Ry estimated scf accuracy < 1074216.58209280 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.9 negative rho (up, down): 1.262E+02 0.000E+00 total cpu time spent up to now is 808.3 secs total energy = -1343.71119411 Ry Harris-Foulkes estimate = -2062.35423514 Ry estimated scf accuracy < 1144022.20220862 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 9.3 negative rho (up, down): 1.260E+02 0.000E+00 total cpu time spent up to now is 833.4 secs total energy = -1413.53182354 Ry Harris-Foulkes estimate = -1393.65912146 Ry estimated scf accuracy < 1104120.51725742 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.2 negative rho (up, down): 1.279E+02 0.000E+00 total cpu time spent up to now is 850.8 secs total energy = -1068.15471800 Ry Harris-Foulkes estimate = -1438.85911298 Ry estimated scf accuracy < 1090071.16118443 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.7 negative rho (up, down): 1.098E+02 0.000E+00 total cpu time spent up to now is 869.3 secs total energy = -142.04239015 Ry Harris-Foulkes estimate = -1144.37807953 Ry estimated scf accuracy < 783470.79479557 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.0 negative rho (up, down): 4.539E+01 0.000E+00 total cpu time spent up to now is 887.2 secs total energy = -1132.88645267 Ry Harris-Foulkes estimate = -1648.18084221 Ry estimated scf accuracy < 1111611.49636204 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 8.2 negative rho (up, down): 9.661E+01 0.000E+00 total cpu time spent up to now is 909.2 secs total energy = -1471.22060020 Ry Harris-Foulkes estimate = -1168.21102929 Ry estimated scf accuracy < 1004986.68120608 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.4 negative rho (up, down): 1.137E+02 0.000E+00 total cpu time spent up to now is 922.9 secs total energy = -1680.00735802 Ry Harris-Foulkes estimate = -1490.55595368 Ry estimated scf accuracy < 1010464.66057464 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.2 negative rho (up, down): 1.124E+02 0.000E+00 total cpu time spent up to now is 937.1 secs total energy = -2311.33525154 Ry Harris-Foulkes estimate = -1728.43425251 Ry estimated scf accuracy < 906296.92469844 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 negative rho (up, down): 1.152E+02 0.000E+00 total cpu time spent up to now is 949.2 secs total energy = -2704.91074822 Ry Harris-Foulkes estimate = -2315.49170293 Ry estimated scf accuracy < 918970.57675708 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.174E+02 0.000E+00 total cpu time spent up to now is 957.4 secs total energy = -1530.29778069 Ry Harris-Foulkes estimate = -2743.16324787 Ry estimated scf accuracy < 966311.80244978 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.6 negative rho (up, down): 1.143E+02 0.000E+00 total cpu time spent up to now is 973.2 secs total energy = -1082.24137087 Ry Harris-Foulkes estimate = -1608.68396725 Ry estimated scf accuracy < 959908.60854125 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.5 negative rho (up, down): 1.127E+02 0.000E+00 total cpu time spent up to now is 987.8 secs total energy = 1187.33901792 Ry Harris-Foulkes estimate = -1243.29449157 Ry estimated scf accuracy < 1047715.28390708 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.8 negative rho (up, down): 4.174E+01 0.000E+00 total cpu time spent up to now is 1004.2 secs total energy = -1207.78891395 Ry Harris-Foulkes estimate = -3126.55395100 Ry estimated scf accuracy < 928332.92479349 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 9.6 negative rho (up, down): 9.847E+01 0.000E+00 total cpu time spent up to now is 1026.8 secs total energy = -2771.33575804 Ry Harris-Foulkes estimate = -1363.88407217 Ry estimated scf accuracy < 1091073.88749131 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 negative rho (up, down): 1.190E+02 0.000E+00 total cpu time spent up to now is 1041.4 secs total energy = -2719.65787802 Ry Harris-Foulkes estimate = -2811.04847847 Ry estimated scf accuracy < 1127609.30401391 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.257E+02 0.000E+00 total cpu time spent up to now is 1050.0 secs total energy = -2667.31949872 Ry Harris-Foulkes estimate = -2740.45584452 Ry estimated scf accuracy < 1154528.01999864 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 negative rho (up, down): 1.274E+02 0.000E+00 total cpu time spent up to now is 1059.5 secs total energy = -2178.73762573 Ry Harris-Foulkes estimate = -2677.66507674 Ry estimated scf accuracy < 1136079.15844179 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.272E+02 0.000E+00 total cpu time spent up to now is 1068.7 secs total energy = -2447.15411800 Ry Harris-Foulkes estimate = -2180.54654880 Ry estimated scf accuracy < 1118286.79349255 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.279E+02 0.000E+00 total cpu time spent up to now is 1076.7 secs total energy = -1871.66611525 Ry Harris-Foulkes estimate = -2451.58359372 Ry estimated scf accuracy < 1141193.07261348 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.264E+02 0.000E+00 total cpu time spent up to now is 1084.8 secs total energy = 1114.34895859 Ry Harris-Foulkes estimate = -1880.11495784 Ry estimated scf accuracy < 1090868.09752081 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.0 negative rho (up, down): 4.059E+01 0.000E+00 total cpu time spent up to now is 1101.2 secs total energy = -1822.28140305 Ry Harris-Foulkes estimate = -2668.68703066 Ry estimated scf accuracy < 1142793.32268417 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.4 negative rho (up, down): 1.010E+02 0.000E+00 total cpu time spent up to now is 1116.1 secs total energy = -1425.24089043 Ry Harris-Foulkes estimate = -1844.63223797 Ry estimated scf accuracy < 1140228.53601821 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.7 negative rho (up, down): 1.168E+02 0.000E+00 total cpu time spent up to now is 1129.1 secs total energy = -1629.61185402 Ry Harris-Foulkes estimate = -1444.67913799 Ry estimated scf accuracy < 1069704.18928972 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 negative rho (up, down): 1.207E+02 0.000E+00 total cpu time spent up to now is 1137.7 secs total energy = -1753.24880548 Ry Harris-Foulkes estimate = -1635.12063352 Ry estimated scf accuracy < 1039399.05772599 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.215E+02 0.000E+00 total cpu time spent up to now is 1146.0 secs total energy = -1661.15222981 Ry Harris-Foulkes estimate = -1754.48355808 Ry estimated scf accuracy < 1022259.62056052 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.229E+02 0.000E+00 total cpu time spent up to now is 1153.9 secs total energy = -1230.17724371 Ry Harris-Foulkes estimate = -1663.43765534 Ry estimated scf accuracy < 1052838.05264492 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.199E+02 0.000E+00 total cpu time spent up to now is 1162.6 secs total energy = -1798.27372622 Ry Harris-Foulkes estimate = -1234.78956787 Ry estimated scf accuracy < 979702.30080162 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 negative rho (up, down): 1.223E+02 0.000E+00 total cpu time spent up to now is 1171.6 secs total energy = -1240.61871700 Ry Harris-Foulkes estimate = -1810.52511296 Ry estimated scf accuracy < 1047275.77184833 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.350E+02 0.000E+00 total cpu time spent up to now is 1179.9 secs total energy = 19294.45936622 Ry Harris-Foulkes estimate = -1247.03176794 Ry estimated scf accuracy < 1010438.41622186 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 7.6 negative rho (up, down): 4.848E+01 0.000E+00 total cpu time spent up to now is 1199.0 secs total energy = -8413.80798383 Ry Harris-Foulkes estimate = -22062.72015477 Ry estimated scf accuracy < 1092255.88338111 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.3 negative rho (up, down): 1.028E+02 0.000E+00 total cpu time spent up to now is 1215.4 secs total energy = -6765.16172059 Ry Harris-Foulkes estimate = -8442.01566662 Ry estimated scf accuracy < 1063466.45317197 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 negative rho (up, down): 1.190E+02 0.000E+00 total cpu time spent up to now is 1229.9 secs total energy = -3951.04385435 Ry Harris-Foulkes estimate = -6842.97865049 Ry estimated scf accuracy < 1130528.31790430 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 negative rho (up, down): 1.249E+02 0.000E+00 total cpu time spent up to now is 1240.5 secs total energy = -2709.41834797 Ry Harris-Foulkes estimate = -3953.65446451 Ry estimated scf accuracy < 1128866.66473847 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.275E+02 0.000E+00 total cpu time spent up to now is 1249.2 secs total energy = -2605.19649210 Ry Harris-Foulkes estimate = -2720.34671475 Ry estimated scf accuracy < 1147751.53261242 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.275E+02 0.000E+00 total cpu time spent up to now is 1257.0 secs total energy = -2145.73020716 Ry Harris-Foulkes estimate = -2609.61109741 Ry estimated scf accuracy < 1129696.07256351 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.275E+02 0.000E+00 total cpu time spent up to now is 1265.7 secs total energy = -2731.84218791 Ry Harris-Foulkes estimate = -2146.65969471 Ry estimated scf accuracy < 1123930.61523174 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.1 negative rho (up, down): 1.282E+02 0.000E+00 total cpu time spent up to now is 1274.5 secs total energy = -2069.22892025 Ry Harris-Foulkes estimate = -2740.65578859 Ry estimated scf accuracy < 1150499.80288229 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 4.203E+02 0.000E+00 total cpu time spent up to now is 1282.6 secs total energy = 283023.62063009 Ry Harris-Foulkes estimate = -2079.80170340 Ry estimated scf accuracy < 1108343.97817159 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.02E-03, avg # of iterations = 16.3 negative rho (up, down): 1.847E+02 0.000E+00 total cpu time spent up to now is 1321.3 secs total energy = -148316.02993244 Ry Harris-Foulkes estimate = -341507.70958478 Ry estimated scf accuracy < 1422340.96509344 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 10.7 negative rho (up, down): 1.836E+02 0.000E+00 total cpu time spent up to now is 1348.5 secs total energy = -88000.97218772 Ry Harris-Foulkes estimate = -148454.91696893 Ry estimated scf accuracy < 1229322.19865075 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 9.4 negative rho (up, down): 1.599E+02 0.000E+00 total cpu time spent up to now is 1366.9 secs total energy = -46009.53888325 Ry Harris-Foulkes estimate = -88035.85839214 Ry estimated scf accuracy < 1168088.96117582 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 10.1 negative rho (up, down): 1.442E+02 0.000E+00 total cpu time spent up to now is 1386.4 secs total energy = -24173.71634923 Ry Harris-Foulkes estimate = -46048.86579741 Ry estimated scf accuracy < 1126829.39796715 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 5.3 negative rho (up, down): 1.349E+02 0.000E+00 total cpu time spent up to now is 1401.6 secs total energy = -12906.77972867 Ry Harris-Foulkes estimate = -24185.36185918 Ry estimated scf accuracy < 1110134.93973134 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.2 negative rho (up, down): 1.309E+02 0.000E+00 total cpu time spent up to now is 1414.8 secs total energy = -7773.05027656 Ry Harris-Foulkes estimate = -12932.66131605 Ry estimated scf accuracy < 1124613.54609345 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.299E+02 0.000E+00 total cpu time spent up to now is 1424.6 secs total energy = -6262.78849234 Ry Harris-Foulkes estimate = -7790.51691281 Ry estimated scf accuracy < 1143130.42332045 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.0 negative rho (up, down): 1.304E+02 0.000E+00 total cpu time spent up to now is 1432.8 secs total energy = -5892.91323173 Ry Harris-Foulkes estimate = -6275.20683084 Ry estimated scf accuracy < 1157300.83540355 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CoP2W.save init_run : 3.31s CPU 3.64s WALL ( 1 calls) electrons : 1408.74s CPU 1429.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.13s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 1280.05s CPU 1296.86s WALL ( 100 calls) sum_band : 115.32s CPU 116.36s WALL ( 100 calls) v_of_rho : 0.46s CPU 0.46s WALL ( 101 calls) v_h : 0.04s CPU 0.03s WALL ( 101 calls) v_xc : 0.42s CPU 0.42s WALL ( 101 calls) newd : 12.10s CPU 12.13s WALL ( 101 calls) mix_rho : 0.60s CPU 0.61s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.87s CPU 3.06s WALL ( 5025 calls) cegterg : 1231.44s CPU 1242.48s WALL ( 2500 calls) Called by sum_band: sum_band:bec : 17.50s CPU 17.66s WALL ( 2500 calls) addusdens : 6.50s CPU 6.50s WALL ( 100 calls) Called by *egterg: h_psi : 655.53s CPU 662.40s WALL ( 15649 calls) s_psi : 77.76s CPU 77.84s WALL ( 15649 calls) g_psi : 2.06s CPU 2.12s WALL ( 13124 calls) cdiaghg : 300.79s CPU 304.66s WALL ( 15624 calls) cegterg:over : 69.29s CPU 69.49s WALL ( 13124 calls) cegterg:upda : 64.52s CPU 64.70s WALL ( 13124 calls) cegterg:last : 34.00s CPU 34.00s WALL ( 3560 calls) cdiaghg:chol : 18.40s CPU 18.55s WALL ( 15624 calls) cdiaghg:inve : 13.30s CPU 13.46s WALL ( 15624 calls) cdiaghg:para : 24.25s CPU 24.52s WALL ( 31248 calls) Called by h_psi: h_psi:vloc : 513.91s CPU 520.22s WALL ( 15649 calls) h_psi:vnl : 139.26s CPU 139.77s WALL ( 15649 calls) add_vuspsi : 76.21s CPU 76.10s WALL ( 15649 calls) General routines calbec : 79.88s CPU 80.43s WALL ( 18149 calls) fft : 0.94s CPU 0.93s WALL ( 3123 calls) ffts : 0.20s CPU 0.20s WALL ( 804 calls) fftw : 550.14s CPU 556.65s WALL ( 4225916 calls) interpolate : 0.45s CPU 0.46s WALL ( 804 calls) davcio : 0.01s CPU 0.05s WALL ( 43 calls) Parallel routines fft_scatter : 202.14s CPU 204.90s WALL ( 4229843 calls) PWSCF : 23m34.03s CPU 23m55.95s WALL This run was terminated on: 17:41:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=