Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 9: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 49 14 3147 1496 224 Max 82 50 15 3150 1514 229 Sum 2917 1779 505 113349 54175 8159 bravais-lattice index = 14 lattice parameter (alat) = 10.7147 a.u. unit-cell volume = 884.6921 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 10.714746 celldm(2)= 0.827160 celldm(3)= 0.869489 celldm(4)= 0.005760 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.827160 0.000000 ) a(3) = ( 0.000000 0.005008 0.869474 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.208955 -0.006963 ) b(3) = ( 0.000000 0.000000 1.150120 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Mg 10.00 24.30500 Mg( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 ) ( 0.0025039 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4347371 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0025039 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4347371 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2300241), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4600482), wk = 0.0200000 k( 4) = ( 0.0000000 0.2417910 -0.0013926), wk = 0.0200000 k( 5) = ( 0.0000000 0.2417910 0.2286315), wk = 0.0200000 k( 6) = ( 0.0000000 0.2417910 0.4586556), wk = 0.0200000 k( 7) = ( 0.0000000 0.2417910 -0.4614408), wk = 0.0200000 k( 8) = ( 0.0000000 0.2417910 -0.2314167), wk = 0.0200000 k( 9) = ( 0.0000000 0.4835821 -0.0027853), wk = 0.0200000 k( 10) = ( 0.0000000 0.4835821 0.2272388), wk = 0.0200000 k( 11) = ( 0.0000000 0.4835821 0.4572629), wk = 0.0200000 k( 12) = ( 0.0000000 0.4835821 -0.4628335), wk = 0.0200000 k( 13) = ( 0.0000000 0.4835821 -0.2328094), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2300241), wk = 0.0400000 k( 16) = ( 0.2500000 -0.0000000 0.4600482), wk = 0.0400000 k( 17) = ( 0.2500000 0.2417910 -0.0013926), wk = 0.0400000 k( 18) = ( 0.2500000 0.2417910 0.2286315), wk = 0.0400000 k( 19) = ( 0.2500000 0.2417910 0.4586556), wk = 0.0400000 k( 20) = ( 0.2500000 0.2417910 -0.4614408), wk = 0.0400000 k( 21) = ( 0.2500000 0.2417910 -0.2314167), wk = 0.0400000 k( 22) = ( 0.2500000 0.4835821 -0.0027853), wk = 0.0400000 k( 23) = ( 0.2500000 0.4835821 0.2272388), wk = 0.0400000 k( 24) = ( 0.2500000 0.4835821 0.4572629), wk = 0.0400000 k( 25) = ( 0.2500000 0.4835821 -0.4628335), wk = 0.0400000 k( 26) = ( 0.2500000 0.4835821 -0.2328094), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2300241), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4600482), wk = 0.0200000 k( 30) = ( -0.5000000 0.2417910 -0.0013926), wk = 0.0200000 k( 31) = ( -0.5000000 0.2417910 0.2286315), wk = 0.0200000 k( 32) = ( -0.5000000 0.2417910 0.4586556), wk = 0.0200000 k( 33) = ( -0.5000000 0.2417910 -0.4614408), wk = 0.0200000 k( 34) = ( -0.5000000 0.2417910 -0.2314167), wk = 0.0200000 k( 35) = ( -0.5000000 0.4835821 -0.0027853), wk = 0.0200000 k( 36) = ( -0.5000000 0.4835821 0.2272388), wk = 0.0200000 k( 37) = ( -0.5000000 0.4835821 0.4572629), wk = 0.0200000 k( 38) = ( -0.5000000 0.4835821 -0.4628335), wk = 0.0200000 k( 39) = ( -0.5000000 0.4835821 -0.2328094), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0400000 k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0400000 k( 17) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 20) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0400000 k( 21) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0400000 k( 22) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0400000 k( 23) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0400000 k( 26) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 30) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0200000 k( 31) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 32) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 33) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 34) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 35) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0200000 k( 36) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 37) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 38) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 113349 G-vectors FFT dimensions: ( 72, 60, 60) Smooth grid: 54175 G-vectors FFT dimensions: ( 54, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 386, 116) NL pseudopotentials 0.61 Mb ( 193, 208) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3149) G-vector shells 0.02 Mb ( 3013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 386, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.74 Mb ( 208, 2, 116) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 95.99700, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 1.188E+00 0.000E+00 total cpu time spent up to now is 21.1 secs total energy = -827.87816742 Ry Harris-Foulkes estimate = -830.78086352 Ry estimated scf accuracy < 7.40203994 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.112E+02 0.000E+00 total cpu time spent up to now is 47.1 secs total energy = -327.66967384 Ry Harris-Foulkes estimate = -1633.24158273 Ry estimated scf accuracy < 991744.41033224 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 3.490E+02 0.000E+00 total cpu time spent up to now is 72.0 secs total energy = -780.04419098 Ry Harris-Foulkes estimate = -923.94055064 Ry estimated scf accuracy < 852191.26353786 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 5.045E+02 0.000E+00 total cpu time spent up to now is 93.0 secs total energy = -553.98735221 Ry Harris-Foulkes estimate = -809.89931534 Ry estimated scf accuracy < 606216.36565075 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 2.516E+02 0.000E+00 total cpu time spent up to now is 114.9 secs total energy = -897.93307026 Ry Harris-Foulkes estimate = -771.83394674 Ry estimated scf accuracy < 422409.02085181 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 4.221E+02 0.000E+00 total cpu time spent up to now is 139.1 secs total energy = -683.58280828 Ry Harris-Foulkes estimate = -909.99925889 Ry estimated scf accuracy < 467577.73654708 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.476E+02 0.000E+00 total cpu time spent up to now is 167.3 secs total energy = -716.77818733 Ry Harris-Foulkes estimate = -828.76416133 Ry estimated scf accuracy < 751102.13979110 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 4.444E+02 0.000E+00 total cpu time spent up to now is 190.1 secs total energy = -745.43582418 Ry Harris-Foulkes estimate = -759.26002793 Ry estimated scf accuracy < 399771.94942411 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 6.4 negative rho (up, down): 4.409E+02 0.000E+00 total cpu time spent up to now is 208.3 secs total energy = -814.92949913 Ry Harris-Foulkes estimate = -766.28123258 Ry estimated scf accuracy < 401419.11078534 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 4.724E+02 0.000E+00 total cpu time spent up to now is 229.5 secs total energy = -900.21768804 Ry Harris-Foulkes estimate = -846.74810343 Ry estimated scf accuracy < 462200.71343122 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 6.037E+02 0.000E+00 total cpu time spent up to now is 253.5 secs total energy = -701.12136110 Ry Harris-Foulkes estimate = -1214.98824463 Ry estimated scf accuracy < 974175.81193109 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.983E+02 0.000E+00 total cpu time spent up to now is 277.9 secs total energy = -797.71726164 Ry Harris-Foulkes estimate = -1001.34458157 Ry estimated scf accuracy < 660997.20365502 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.1 negative rho (up, down): 4.917E+02 0.000E+00 total cpu time spent up to now is 300.2 secs total energy = -790.29676466 Ry Harris-Foulkes estimate = -831.52239889 Ry estimated scf accuracy < 462199.99725581 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 5.090E+02 0.000E+00 total cpu time spent up to now is 324.2 secs total energy = -621.08304615 Ry Harris-Foulkes estimate = -913.64932592 Ry estimated scf accuracy < 543551.88650504 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.215E+02 0.000E+00 total cpu time spent up to now is 349.0 secs total energy = -485.25272216 Ry Harris-Foulkes estimate = -1241.91335717 Ry estimated scf accuracy < 955470.64613435 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 3.234E+02 0.000E+00 total cpu time spent up to now is 375.2 secs total energy = -1019.10736934 Ry Harris-Foulkes estimate = -788.35919693 Ry estimated scf accuracy < 415762.33639970 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 6.0 negative rho (up, down): 4.463E+02 0.000E+00 total cpu time spent up to now is 401.5 secs total energy = -739.48180307 Ry Harris-Foulkes estimate = -1371.34474991 Ry estimated scf accuracy < 501101.07262476 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 4.512E+02 0.000E+00 total cpu time spent up to now is 425.1 secs total energy = -527.36131908 Ry Harris-Foulkes estimate = -761.75913427 Ry estimated scf accuracy < 393730.96246403 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.8 negative rho (up, down): 1.439E+02 0.000E+00 total cpu time spent up to now is 451.7 secs total energy = -957.82497968 Ry Harris-Foulkes estimate = -929.27399096 Ry estimated scf accuracy < 309390.70918840 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 3.965E+02 0.000E+00 total cpu time spent up to now is 477.6 secs total energy = -601.57237452 Ry Harris-Foulkes estimate = -1072.39452059 Ry estimated scf accuracy < 490086.77850646 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 4.564E+02 0.000E+00 total cpu time spent up to now is 502.4 secs total energy = -360.15481849 Ry Harris-Foulkes estimate = -853.03289881 Ry estimated scf accuracy < 861594.61569068 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.1 negative rho (up, down): 2.420E+02 0.000E+00 total cpu time spent up to now is 530.3 secs total energy = -1180.36996235 Ry Harris-Foulkes estimate = -874.84838229 Ry estimated scf accuracy < 476414.41629201 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.330E+02 0.000E+00 total cpu time spent up to now is 554.3 secs total energy = -814.38816728 Ry Harris-Foulkes estimate = -1196.59920773 Ry estimated scf accuracy < 498130.63867795 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.775E+02 0.000E+00 total cpu time spent up to now is 580.7 secs total energy = -461.97549484 Ry Harris-Foulkes estimate = -1004.70321201 Ry estimated scf accuracy < 934666.44548937 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 1.088E+02 0.000E+00 total cpu time spent up to now is 604.9 secs total energy = -843.74040383 Ry Harris-Foulkes estimate = -698.18181624 Ry estimated scf accuracy < 274013.77147771 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 3.695E+02 0.000E+00 total cpu time spent up to now is 626.9 secs total energy = -634.55914192 Ry Harris-Foulkes estimate = -892.54399595 Ry estimated scf accuracy < 433960.76957642 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.8 negative rho (up, down): 4.780E+02 0.000E+00 total cpu time spent up to now is 650.4 secs total energy = -391.50331053 Ry Harris-Foulkes estimate = -880.62899559 Ry estimated scf accuracy < 880346.75126969 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 3.060E+02 0.000E+00 total cpu time spent up to now is 675.5 secs total energy = -685.31965256 Ry Harris-Foulkes estimate = -798.70875206 Ry estimated scf accuracy < 762259.01663452 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 6.2 negative rho (up, down): 3.505E+02 0.000E+00 total cpu time spent up to now is 694.7 secs total energy = -451.77215566 Ry Harris-Foulkes estimate = -913.47256573 Ry estimated scf accuracy < 476327.29242933 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 2.483E+02 0.000E+00 total cpu time spent up to now is 720.6 secs total energy = -725.97557854 Ry Harris-Foulkes estimate = -902.92283676 Ry estimated scf accuracy < 477265.80684269 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 6.671E+01 0.000E+00 total cpu time spent up to now is 739.5 secs total energy = -821.24307157 Ry Harris-Foulkes estimate = -763.58561764 Ry estimated scf accuracy < 559.96434370 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.543E+02 0.000E+00 total cpu time spent up to now is 765.6 secs total energy = -621.04007022 Ry Harris-Foulkes estimate = -913.94331280 Ry estimated scf accuracy < 734169.92537707 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 3.736E+02 0.000E+00 total cpu time spent up to now is 787.9 secs total energy = -939.59963226 Ry Harris-Foulkes estimate = -875.45126150 Ry estimated scf accuracy < 479461.86140435 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.636E+02 0.000E+00 total cpu time spent up to now is 809.8 secs total energy = -746.86050671 Ry Harris-Foulkes estimate = -988.48404769 Ry estimated scf accuracy < 489947.18194606 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 6.6 negative rho (up, down): 4.499E+02 0.000E+00 total cpu time spent up to now is 826.8 secs total energy = -863.95809812 Ry Harris-Foulkes estimate = -764.17195277 Ry estimated scf accuracy < 390476.83292802 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.1 negative rho (up, down): 4.611E+02 0.000E+00 total cpu time spent up to now is 847.0 secs total energy = -818.58353663 Ry Harris-Foulkes estimate = -993.71395302 Ry estimated scf accuracy < 491427.77455585 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.3 negative rho (up, down): 5.680E+02 0.000E+00 total cpu time spent up to now is 871.7 secs total energy = -672.84373404 Ry Harris-Foulkes estimate = -871.54673003 Ry estimated scf accuracy < 682826.06396400 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 5.217E+02 0.000E+00 total cpu time spent up to now is 893.0 secs total energy = -606.55381471 Ry Harris-Foulkes estimate = -897.26881684 Ry estimated scf accuracy < 889052.73431263 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.8 negative rho (up, down): 4.234E+02 0.000E+00 total cpu time spent up to now is 916.5 secs total energy = -755.98681469 Ry Harris-Foulkes estimate = -830.53469395 Ry estimated scf accuracy < 467124.71103933 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.467E+02 0.000E+00 total cpu time spent up to now is 939.2 secs total energy = -847.19003698 Ry Harris-Foulkes estimate = -952.71925443 Ry estimated scf accuracy < 487436.63789087 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.693E+02 0.000E+00 total cpu time spent up to now is 962.5 secs total energy = -706.14580974 Ry Harris-Foulkes estimate = -992.33804444 Ry estimated scf accuracy < 490497.61024572 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.137E+02 0.000E+00 total cpu time spent up to now is 990.7 secs total energy = -483.38698946 Ry Harris-Foulkes estimate = -1136.13194065 Ry estimated scf accuracy < 888771.21780471 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.707E+02 0.000E+00 total cpu time spent up to now is 1018.5 secs total energy = -781.70424523 Ry Harris-Foulkes estimate = -939.23735554 Ry estimated scf accuracy < 626090.07820858 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 5.204E+02 0.000E+00 total cpu time spent up to now is 1043.0 secs total energy = -592.72321275 Ry Harris-Foulkes estimate = -1044.51014267 Ry estimated scf accuracy < 907656.60500027 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 3.284E+02 0.000E+00 total cpu time spent up to now is 1070.0 secs total energy = -682.59914669 Ry Harris-Foulkes estimate = -704.41682838 Ry estimated scf accuracy < 210423.99980619 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.309E+02 0.000E+00 total cpu time spent up to now is 1098.5 secs total energy = -371.66799370 Ry Harris-Foulkes estimate = -947.97478750 Ry estimated scf accuracy < 885770.09339633 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.390E+02 0.000E+00 total cpu time spent up to now is 1126.4 secs total energy = -662.96556679 Ry Harris-Foulkes estimate = -941.00086907 Ry estimated scf accuracy < 920188.70252962 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 5.199E+02 0.000E+00 total cpu time spent up to now is 1152.3 secs total energy = -592.68114737 Ry Harris-Foulkes estimate = -770.13530805 Ry estimated scf accuracy < 656248.46787108 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 3.735E+02 0.000E+00 total cpu time spent up to now is 1175.1 secs total energy = -965.16008130 Ry Harris-Foulkes estimate = -930.99821698 Ry estimated scf accuracy < 496957.29096752 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.601E+02 0.000E+00 total cpu time spent up to now is 1199.2 secs total energy = -680.77321059 Ry Harris-Foulkes estimate = -1078.52997017 Ry estimated scf accuracy < 723619.73658098 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 5.331E+02 0.000E+00 total cpu time spent up to now is 1221.0 secs total energy = -503.44252707 Ry Harris-Foulkes estimate = -878.16854549 Ry estimated scf accuracy < 863151.54428229 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 3.433E+02 0.000E+00 total cpu time spent up to now is 1245.6 secs total energy = -675.86340013 Ry Harris-Foulkes estimate = -758.49110269 Ry estimated scf accuracy < 665158.35845646 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.123E+02 0.000E+00 total cpu time spent up to now is 1269.9 secs total energy = -908.30950510 Ry Harris-Foulkes estimate = -1038.55345820 Ry estimated scf accuracy < 492339.01466048 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 4.791E+02 0.000E+00 total cpu time spent up to now is 1292.6 secs total energy = -830.11630338 Ry Harris-Foulkes estimate = -917.26859434 Ry estimated scf accuracy < 481648.74906472 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.1 negative rho (up, down): 5.681E+02 0.000E+00 total cpu time spent up to now is 1318.8 secs total energy = -459.33518347 Ry Harris-Foulkes estimate = -1039.73335027 Ry estimated scf accuracy < 901977.40128072 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.297E+02 0.000E+00 total cpu time spent up to now is 1343.6 secs total energy = -864.23044122 Ry Harris-Foulkes estimate = -837.70827326 Ry estimated scf accuracy < 767599.69657347 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.2 negative rho (up, down): 5.897E+02 0.000E+00 total cpu time spent up to now is 1367.6 secs total energy = -412.17939578 Ry Harris-Foulkes estimate = -877.31364533 Ry estimated scf accuracy < 815714.48159564 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 2.444E+02 0.000E+00 total cpu time spent up to now is 1392.5 secs total energy = -990.21773641 Ry Harris-Foulkes estimate = -777.77440940 Ry estimated scf accuracy < 625705.48250806 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.622E+02 0.000E+00 total cpu time spent up to now is 1416.8 secs total energy = -503.75834272 Ry Harris-Foulkes estimate = -1009.53045464 Ry estimated scf accuracy < 584884.90733500 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 3.835E+02 0.000E+00 total cpu time spent up to now is 1440.1 secs total energy = -613.43150932 Ry Harris-Foulkes estimate = -945.78282159 Ry estimated scf accuracy < 696775.79404348 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 4.996E+02 0.000E+00 total cpu time spent up to now is 1465.0 secs total energy = -655.26231560 Ry Harris-Foulkes estimate = -1091.22531476 Ry estimated scf accuracy < 960135.85066542 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 4.115E+02 0.000E+00 total cpu time spent up to now is 1487.9 secs total energy = -868.62116281 Ry Harris-Foulkes estimate = -800.86303060 Ry estimated scf accuracy < 454756.87816469 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.578E+02 0.000E+00 total cpu time spent up to now is 1511.1 secs total energy = -847.93313804 Ry Harris-Foulkes estimate = -883.90720365 Ry estimated scf accuracy < 476420.68671296 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.752E+02 0.000E+00 total cpu time spent up to now is 1530.5 secs total energy = -754.04355660 Ry Harris-Foulkes estimate = -871.48436297 Ry estimated scf accuracy < 474684.09233682 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.461E+02 0.000E+00 total cpu time spent up to now is 1555.2 secs total energy = -695.48171599 Ry Harris-Foulkes estimate = -772.20210549 Ry estimated scf accuracy < 703643.62722308 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.844E+02 0.000E+00 total cpu time spent up to now is 1579.9 secs total energy = -617.40072522 Ry Harris-Foulkes estimate = -843.83194056 Ry estimated scf accuracy < 579302.84527527 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 1.467E+02 0.000E+00 total cpu time spent up to now is 1604.9 secs total energy = -819.00110915 Ry Harris-Foulkes estimate = -710.52278285 Ry estimated scf accuracy < 15196.84466306 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.012E+02 0.000E+00 total cpu time spent up to now is 1630.2 secs total energy = -807.88411750 Ry Harris-Foulkes estimate = -986.95384681 Ry estimated scf accuracy < 481451.07407834 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 5.046E+02 0.000E+00 total cpu time spent up to now is 1654.3 secs total energy = -549.28071441 Ry Harris-Foulkes estimate = -906.93306012 Ry estimated scf accuracy < 745508.62859047 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.974E+02 0.000E+00 total cpu time spent up to now is 1678.5 secs total energy = -659.44837513 Ry Harris-Foulkes estimate = -937.27104643 Ry estimated scf accuracy < 667999.71012088 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.146E+02 0.000E+00 total cpu time spent up to now is 1705.9 secs total energy = -609.59368282 Ry Harris-Foulkes estimate = -925.89906688 Ry estimated scf accuracy < 912754.45774271 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 5.075E+02 0.000E+00 total cpu time spent up to now is 1729.7 secs total energy = -828.32082696 Ry Harris-Foulkes estimate = -885.65428207 Ry estimated scf accuracy < 699186.69913647 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.4 negative rho (up, down): 4.542E+02 0.000E+00 total cpu time spent up to now is 1753.4 secs total energy = -677.12139581 Ry Harris-Foulkes estimate = -925.69537824 Ry estimated scf accuracy < 485563.67135712 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.089E+02 0.000E+00 total cpu time spent up to now is 1777.0 secs total energy = -839.44706953 Ry Harris-Foulkes estimate = -740.06694919 Ry estimated scf accuracy < 370471.83766356 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.529E+02 0.000E+00 total cpu time spent up to now is 1803.8 secs total energy = -481.79524853 Ry Harris-Foulkes estimate = -892.50412609 Ry estimated scf accuracy < 788908.88271065 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.1 negative rho (up, down): 3.192E+02 0.000E+00 total cpu time spent up to now is 1827.9 secs total energy = -646.44595904 Ry Harris-Foulkes estimate = -766.94338448 Ry estimated scf accuracy < 443457.89931529 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.505E+02 0.000E+00 total cpu time spent up to now is 1852.3 secs total energy = -620.61032590 Ry Harris-Foulkes estimate = -870.16006037 Ry estimated scf accuracy < 723326.75548540 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.9 negative rho (up, down): 1.815E+02 0.000E+00 total cpu time spent up to now is 1877.6 secs total energy = -837.35616224 Ry Harris-Foulkes estimate = -713.69760399 Ry estimated scf accuracy < 40085.13256770 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.425E+02 0.000E+00 total cpu time spent up to now is 1900.4 secs total energy = -602.49168567 Ry Harris-Foulkes estimate = -1247.30145977 Ry estimated scf accuracy < 907212.45018477 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 5.125E+02 0.000E+00 total cpu time spent up to now is 1922.7 secs total energy = -490.66186673 Ry Harris-Foulkes estimate = -788.27885610 Ry estimated scf accuracy < 782027.56317923 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 3.646E+02 0.000E+00 total cpu time spent up to now is 1949.4 secs total energy = -971.17688423 Ry Harris-Foulkes estimate = -848.74256339 Ry estimated scf accuracy < 472084.45369057 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 6.046E+02 0.000E+00 total cpu time spent up to now is 1977.3 secs total energy = -329.27857606 Ry Harris-Foulkes estimate = -1140.24877353 Ry estimated scf accuracy < 946746.55310277 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 3.953E+02 0.000E+00 total cpu time spent up to now is 2002.1 secs total energy = -540.30976434 Ry Harris-Foulkes estimate = -998.92839062 Ry estimated scf accuracy < 656863.90880897 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.675E+02 0.000E+00 total cpu time spent up to now is 2026.1 secs total energy = -699.97188199 Ry Harris-Foulkes estimate = -1013.16071360 Ry estimated scf accuracy < 925333.57807016 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.662E+02 0.000E+00 total cpu time spent up to now is 2053.1 secs total energy = -515.63023871 Ry Harris-Foulkes estimate = -895.02791628 Ry estimated scf accuracy < 892352.74910960 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.466E+02 0.000E+00 total cpu time spent up to now is 2077.3 secs total energy = -709.37750788 Ry Harris-Foulkes estimate = -890.92647470 Ry estimated scf accuracy < 677393.85663360 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.8 negative rho (up, down): 4.134E+02 0.000E+00 total cpu time spent up to now is 2099.6 secs total energy = -710.75193727 Ry Harris-Foulkes estimate = -789.26094763 Ry estimated scf accuracy < 433647.99841074 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.1 negative rho (up, down): 4.279E+02 0.000E+00 total cpu time spent up to now is 2123.5 secs total energy = -881.66956648 Ry Harris-Foulkes estimate = -829.97390428 Ry estimated scf accuracy < 458890.39589744 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.0 negative rho (up, down): 4.771E+02 0.000E+00 total cpu time spent up to now is 2144.5 secs total energy = -773.97237998 Ry Harris-Foulkes estimate = -899.37173303 Ry estimated scf accuracy < 479061.56201031 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.748E+02 0.000E+00 total cpu time spent up to now is 2159.3 secs total energy = -782.10960289 Ry Harris-Foulkes estimate = -780.04425770 Ry estimated scf accuracy < 432612.33610505 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 6.0 negative rho (up, down): 4.804E+02 0.000E+00 total cpu time spent up to now is 2175.3 secs total energy = -728.39160465 Ry Harris-Foulkes estimate = -800.41439812 Ry estimated scf accuracy < 451020.84451420 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.372E+02 0.000E+00 total cpu time spent up to now is 2192.8 secs total energy = -717.72274519 Ry Harris-Foulkes estimate = -763.70473732 Ry estimated scf accuracy < 408810.07200619 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.609E+02 0.000E+00 total cpu time spent up to now is 2216.0 secs total energy = -539.27577389 Ry Harris-Foulkes estimate = -1021.73974600 Ry estimated scf accuracy < 945205.71710564 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.027E+02 0.000E+00 total cpu time spent up to now is 2239.9 secs total energy = -738.72176352 Ry Harris-Foulkes estimate = -1081.91092707 Ry estimated scf accuracy < 494106.91900719 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.297E+02 0.000E+00 total cpu time spent up to now is 2265.8 secs total energy = -781.05823855 Ry Harris-Foulkes estimate = -1028.35000196 Ry estimated scf accuracy < 492867.89134455 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.4 negative rho (up, down): 4.621E+02 0.000E+00 total cpu time spent up to now is 2290.6 secs total energy = -602.66312615 Ry Harris-Foulkes estimate = -798.83220417 Ry estimated scf accuracy < 434257.39359649 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.805E+02 0.000E+00 total cpu time spent up to now is 2319.0 secs total energy = -492.57971446 Ry Harris-Foulkes estimate = -967.30905340 Ry estimated scf accuracy < 823306.56746967 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 4.704E+02 0.000E+00 total cpu time spent up to now is 2346.7 secs total energy = -681.49717938 Ry Harris-Foulkes estimate = -934.07664128 Ry estimated scf accuracy < 862078.10858909 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 5.0 negative rho (up, down): 5.125E+02 0.000E+00 total cpu time spent up to now is 2373.7 secs total energy = -507.34443773 Ry Harris-Foulkes estimate = -858.54576621 Ry estimated scf accuracy < 875430.08425478 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 4.7 negative rho (up, down): 3.095E+02 0.000E+00 total cpu time spent up to now is 2394.7 secs total energy = -858.59488669 Ry Harris-Foulkes estimate = -852.34672916 Ry estimated scf accuracy < 470523.73867541 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MgWO4.save init_run : 4.82s CPU 5.01s WALL ( 1 calls) electrons : 2362.24s CPU 2388.49s WALL ( 1 calls) Called by init_run: wfcinit : 4.38s CPU 4.49s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 2175.38s CPU 2199.20s WALL ( 100 calls) sum_band : 177.57s CPU 179.23s WALL ( 100 calls) v_of_rho : 0.60s CPU 0.58s WALL ( 101 calls) v_h : 0.05s CPU 0.04s WALL ( 101 calls) v_xc : 0.56s CPU 0.54s WALL ( 101 calls) newd : 7.85s CPU 7.88s WALL ( 101 calls) mix_rho : 0.56s CPU 0.59s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.68s CPU 3.09s WALL ( 7839 calls) cegterg : 2143.79s CPU 2165.78s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 14.57s CPU 14.43s WALL ( 3900 calls) addusdens : 7.00s CPU 7.03s WALL ( 100 calls) Called by *egterg: h_psi : 1039.60s CPU 1052.03s WALL ( 22284 calls) s_psi : 86.00s CPU 85.87s WALL ( 22284 calls) g_psi : 2.88s CPU 2.92s WALL ( 18345 calls) cdiaghg : 728.18s CPU 737.67s WALL ( 22245 calls) cegterg:over : 112.83s CPU 113.24s WALL ( 18345 calls) cegterg:upda : 88.23s CPU 88.40s WALL ( 18345 calls) cegterg:last : 36.34s CPU 36.17s WALL ( 4583 calls) cdiaghg:chol : 45.40s CPU 46.38s WALL ( 22245 calls) cdiaghg:inve : 36.46s CPU 36.70s WALL ( 22245 calls) cdiaghg:para : 62.34s CPU 62.93s WALL ( 44490 calls) Called by h_psi: h_psi:vloc : 885.08s CPU 896.80s WALL ( 22284 calls) h_psi:vnl : 150.86s CPU 151.41s WALL ( 22284 calls) add_vuspsi : 74.17s CPU 74.32s WALL ( 22284 calls) General routines calbec : 98.21s CPU 98.15s WALL ( 26184 calls) fft : 1.09s CPU 1.13s WALL ( 3123 calls) ffts : 0.19s CPU 0.20s WALL ( 804 calls) fftw : 945.72s CPU 958.81s WALL ( 7470124 calls) interpolate : 0.50s CPU 0.52s WALL ( 804 calls) davcio : 0.00s CPU 0.05s WALL ( 57 calls) Parallel routines fft_scatter : 322.79s CPU 328.44s WALL ( 7474051 calls) PWSCF : 39m28.70s CPU 39m55.89s WALL This run was terminated on: 20:49: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=