Program PWSCF v.5.4.0 starts on 24Mar2017 at 10:17:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 6 1547 729 107 Max 41 25 7 1550 751 114 Sum 2885 1763 489 111511 53323 8031 bravais-lattice index = 14 lattice parameter (alat) = 10.6592 a.u. unit-cell volume = 870.8876 (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)= 10.659188 celldm(2)= 0.826153 celldm(3)= 0.870475 celldm(4)= 0.011170 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 0.826153 0.000000 ) a(3) = ( 0.000000 0.009723 0.870420 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.210429 -0.013521 ) b(3) = ( 0.000000 0.000000 1.148870 ) 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 ) ( 0.0048615 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4352102 ) 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 ) ( 0.0048615 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4352102 ) 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 0.2297740), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4595480), wk = 0.0200000 k( 4) = ( 0.0000000 0.2420858 -0.0027042), wk = 0.0200000 k( 5) = ( 0.0000000 0.2420858 0.2270698), wk = 0.0200000 k( 6) = ( 0.0000000 0.2420858 0.4568438), wk = 0.0200000 k( 7) = ( 0.0000000 0.2420858 -0.4622523), wk = 0.0200000 k( 8) = ( 0.0000000 0.2420858 -0.2324782), wk = 0.0200000 k( 9) = ( 0.0000000 0.4841717 -0.0054085), wk = 0.0200000 k( 10) = ( 0.0000000 0.4841717 0.2243655), wk = 0.0200000 k( 11) = ( 0.0000000 0.4841717 0.4541395), wk = 0.0200000 k( 12) = ( 0.0000000 0.4841717 -0.4649565), wk = 0.0200000 k( 13) = ( 0.0000000 0.4841717 -0.2351825), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2297740), wk = 0.0400000 k( 16) = ( 0.2500000 -0.0000000 0.4595480), wk = 0.0400000 k( 17) = ( 0.2500000 0.2420858 -0.0027042), wk = 0.0400000 k( 18) = ( 0.2500000 0.2420858 0.2270698), wk = 0.0400000 k( 19) = ( 0.2500000 0.2420858 0.4568438), wk = 0.0400000 k( 20) = ( 0.2500000 0.2420858 -0.4622523), wk = 0.0400000 k( 21) = ( 0.2500000 0.2420858 -0.2324782), wk = 0.0400000 k( 22) = ( 0.2500000 0.4841717 -0.0054085), wk = 0.0400000 k( 23) = ( 0.2500000 0.4841717 0.2243655), wk = 0.0400000 k( 24) = ( 0.2500000 0.4841717 0.4541395), wk = 0.0400000 k( 25) = ( 0.2500000 0.4841717 -0.4649565), wk = 0.0400000 k( 26) = ( 0.2500000 0.4841717 -0.2351825), wk = 0.0400000 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000 k( 28) = ( -0.5000000 0.0000000 0.2297740), wk = 0.0200000 k( 29) = ( -0.5000000 0.0000000 0.4595480), wk = 0.0200000 k( 30) = ( -0.5000000 0.2420858 -0.0027042), wk = 0.0200000 k( 31) = ( -0.5000000 0.2420858 0.2270698), wk = 0.0200000 k( 32) = ( -0.5000000 0.2420858 0.4568438), wk = 0.0200000 k( 33) = ( -0.5000000 0.2420858 -0.4622523), wk = 0.0200000 k( 34) = ( -0.5000000 0.2420858 -0.2324782), wk = 0.0200000 k( 35) = ( -0.5000000 0.4841717 -0.0054085), wk = 0.0200000 k( 36) = ( -0.5000000 0.4841717 0.2243655), wk = 0.0200000 k( 37) = ( -0.5000000 0.4841717 0.4541395), wk = 0.0200000 k( 38) = ( -0.5000000 0.4841717 -0.4649565), wk = 0.0200000 k( 39) = ( -0.5000000 0.4841717 -0.2351825), 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: 111511 G-vectors FFT dimensions: ( 72, 60, 60) Smooth grid: 53323 G-vectors FFT dimensions: ( 54, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 190, 116) NL pseudopotentials 0.30 Mb ( 95, 208) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1548) G-vector shells 0.01 Mb ( 1486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 190, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.74 Mb ( 208, 2, 116) Arrays for rho mixing 0.53 Mb ( 4320, 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 9.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 6.689E-01 0.000E+00 total cpu time spent up to now is 27.8 secs total energy = -827.45039213 Ry Harris-Foulkes estimate = -831.28569347 Ry estimated scf accuracy < 6.14933422 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.101E+02 0.000E+00 total cpu time spent up to now is 58.1 secs total energy = -487.30378116 Ry Harris-Foulkes estimate = -1375.34501384 Ry estimated scf accuracy < 972528.63339941 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.5 negative rho (up, down): 3.257E+02 0.000E+00 total cpu time spent up to now is 85.8 secs total energy = -648.11377480 Ry Harris-Foulkes estimate = -875.30232088 Ry estimated scf accuracy < 475368.46475483 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.461E+02 0.000E+00 total cpu time spent up to now is 116.5 secs total energy = -494.29647823 Ry Harris-Foulkes estimate = -977.75168637 Ry estimated scf accuracy < 901696.98993729 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 2.561E+02 0.000E+00 total cpu time spent up to now is 146.3 secs total energy = -838.03263344 Ry Harris-Foulkes estimate = -840.49195270 Ry estimated scf accuracy < 458504.87161730 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 4.079E+02 0.000E+00 total cpu time spent up to now is 173.3 secs total energy = -556.78700553 Ry Harris-Foulkes estimate = -907.89101103 Ry estimated scf accuracy < 468173.22014422 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 2.511E+02 0.000E+00 total cpu time spent up to now is 199.2 secs total energy = -717.17434579 Ry Harris-Foulkes estimate = -834.88807381 Ry estimated scf accuracy < 459529.41908888 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 2.525E+02 0.000E+00 total cpu time spent up to now is 229.5 secs total energy = -759.70657489 Ry Harris-Foulkes estimate = -773.91230955 Ry estimated scf accuracy < 249133.22487180 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 3.584E+02 0.000E+00 total cpu time spent up to now is 255.6 secs total energy = -524.62726030 Ry Harris-Foulkes estimate = -795.07250840 Ry estimated scf accuracy < 370248.43646386 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 3.260E+02 0.000E+00 total cpu time spent up to now is 283.6 secs total energy = -784.13402016 Ry Harris-Foulkes estimate = -934.59324037 Ry estimated scf accuracy < 654177.17057865 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.7 negative rho (up, down): 4.054E+02 0.000E+00 total cpu time spent up to now is 313.4 secs total energy = -575.13492760 Ry Harris-Foulkes estimate = -852.64364320 Ry estimated scf accuracy < 461892.62988163 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 2.207E+02 0.000E+00 total cpu time spent up to now is 343.6 secs total energy = -958.66480108 Ry Harris-Foulkes estimate = -781.08630168 Ry estimated scf accuracy < 418673.04206518 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.653E+02 0.000E+00 total cpu time spent up to now is 371.9 secs total energy = -765.87423116 Ry Harris-Foulkes estimate = -1076.76850224 Ry estimated scf accuracy < 937285.62710547 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 3.3 negative rho (up, down): 6.112E+02 0.000E+00 total cpu time spent up to now is 395.6 secs total energy = -449.76527561 Ry Harris-Foulkes estimate = -795.74088511 Ry estimated scf accuracy < 759627.79342560 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 3.305E+02 0.000E+00 total cpu time spent up to now is 421.5 secs total energy = -854.42439333 Ry Harris-Foulkes estimate = -780.47096717 Ry estimated scf accuracy < 785613.83182036 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 5.145E+02 0.000E+00 total cpu time spent up to now is 447.7 secs total energy = -676.24280276 Ry Harris-Foulkes estimate = -913.01558554 Ry estimated scf accuracy < 646393.12551028 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 4.325E+02 0.000E+00 total cpu time spent up to now is 471.1 secs total energy = -815.25281050 Ry Harris-Foulkes estimate = -749.32988557 Ry estimated scf accuracy < 429460.67647816 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 5.356E+02 0.000E+00 total cpu time spent up to now is 497.2 secs total energy = -565.63872297 Ry Harris-Foulkes estimate = -955.38238095 Ry estimated scf accuracy < 897275.15430629 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.852E+02 0.000E+00 total cpu time spent up to now is 526.1 secs total energy = -554.44754151 Ry Harris-Foulkes estimate = -871.11845603 Ry estimated scf accuracy < 710762.79547106 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.2 negative rho (up, down): 4.089E+02 0.000E+00 total cpu time spent up to now is 553.7 secs total energy = -770.78087386 Ry Harris-Foulkes estimate = -826.77388126 Ry estimated scf accuracy < 627532.96775596 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.872E+02 0.000E+00 total cpu time spent up to now is 583.5 secs total energy = -626.28470170 Ry Harris-Foulkes estimate = -978.05050216 Ry estimated scf accuracy < 847809.23663927 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.310E+02 0.000E+00 total cpu time spent up to now is 614.7 secs total energy = -604.43796452 Ry Harris-Foulkes estimate = -833.24577722 Ry estimated scf accuracy < 852049.70162924 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.1 negative rho (up, down): 1.399E+02 0.000E+00 total cpu time spent up to now is 644.6 secs total energy = -801.01394480 Ry Harris-Foulkes estimate = -697.97320882 Ry estimated scf accuracy < 270.79247165 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.520E+02 0.000E+00 total cpu time spent up to now is 671.8 secs total energy = -759.81535180 Ry Harris-Foulkes estimate = -1252.81553832 Ry estimated scf accuracy < 965573.59743790 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.7 negative rho (up, down): 4.692E+02 0.000E+00 total cpu time spent up to now is 699.3 secs total energy = -891.43941428 Ry Harris-Foulkes estimate = -873.98728281 Ry estimated scf accuracy < 478496.73706296 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 4.903E+02 0.000E+00 total cpu time spent up to now is 725.4 secs total energy = -694.97231612 Ry Harris-Foulkes estimate = -905.51500787 Ry estimated scf accuracy < 481393.57874700 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.332E+02 0.000E+00 total cpu time spent up to now is 751.9 secs total energy = -654.73837741 Ry Harris-Foulkes estimate = -884.24937580 Ry estimated scf accuracy < 894818.57741794 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 5.690E+02 0.000E+00 total cpu time spent up to now is 781.3 secs total energy = -732.85648870 Ry Harris-Foulkes estimate = -840.06094479 Ry estimated scf accuracy < 832016.23492203 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 5.944E+02 0.000E+00 total cpu time spent up to now is 804.9 secs total energy = -638.66485381 Ry Harris-Foulkes estimate = -744.54232486 Ry estimated scf accuracy < 721299.34324471 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 3.496E+02 0.000E+00 total cpu time spent up to now is 828.9 secs total energy = -943.70793838 Ry Harris-Foulkes estimate = -688.28404873 Ry estimated scf accuracy < 169507.24332789 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.2 negative rho (up, down): 4.668E+02 0.000E+00 total cpu time spent up to now is 856.0 secs total energy = -733.96152031 Ry Harris-Foulkes estimate = -1092.75746720 Ry estimated scf accuracy < 511310.91253093 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.343E+02 0.000E+00 total cpu time spent up to now is 881.6 secs total energy = -724.55573090 Ry Harris-Foulkes estimate = -929.27469309 Ry estimated scf accuracy < 486890.48188049 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.585E+02 0.000E+00 total cpu time spent up to now is 912.5 secs total energy = -425.03785546 Ry Harris-Foulkes estimate = -1070.29472453 Ry estimated scf accuracy < 940035.29267278 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.1 negative rho (up, down): 3.371E+02 0.000E+00 total cpu time spent up to now is 944.6 secs total energy = -673.76688502 Ry Harris-Foulkes estimate = -838.90371034 Ry estimated scf accuracy < 473365.87996429 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.051E+02 0.000E+00 total cpu time spent up to now is 973.1 secs total energy = -627.71792137 Ry Harris-Foulkes estimate = -969.83050175 Ry estimated scf accuracy < 846847.47326642 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.179E+02 0.000E+00 total cpu time spent up to now is 1003.6 secs total energy = -453.80117017 Ry Harris-Foulkes estimate = -915.99599174 Ry estimated scf accuracy < 713332.64580889 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.192E+02 0.000E+00 total cpu time spent up to now is 1034.0 secs total energy = -625.90577429 Ry Harris-Foulkes estimate = -1045.88157080 Ry estimated scf accuracy < 912747.84829177 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 4.411E+02 0.000E+00 total cpu time spent up to now is 1062.2 secs total energy = -933.59945080 Ry Harris-Foulkes estimate = -826.87921153 Ry estimated scf accuracy < 467997.51477126 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 6.137E+02 0.000E+00 total cpu time spent up to now is 1092.6 secs total energy = -707.68342065 Ry Harris-Foulkes estimate = -1030.94004170 Ry estimated scf accuracy < 907457.48721772 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 5.830E+02 0.000E+00 total cpu time spent up to now is 1119.5 secs total energy = -610.09317884 Ry Harris-Foulkes estimate = -760.67534082 Ry estimated scf accuracy < 687402.18364547 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.1 negative rho (up, down): 4.016E+02 0.000E+00 total cpu time spent up to now is 1145.0 secs total energy = -735.95039063 Ry Harris-Foulkes estimate = -825.36062529 Ry estimated scf accuracy < 464918.41652284 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.836E+02 0.000E+00 total cpu time spent up to now is 1176.2 secs total energy = -720.36382126 Ry Harris-Foulkes estimate = -861.29348164 Ry estimated scf accuracy < 865950.54763871 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 5.871E+02 0.000E+00 total cpu time spent up to now is 1202.0 secs total energy = -766.08208914 Ry Harris-Foulkes estimate = -832.26022268 Ry estimated scf accuracy < 830350.90701020 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.7 negative rho (up, down): 4.729E+02 0.000E+00 total cpu time spent up to now is 1230.3 secs total energy = -750.02770548 Ry Harris-Foulkes estimate = -921.08803762 Ry estimated scf accuracy < 488192.80431336 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.869E+02 0.000E+00 total cpu time spent up to now is 1261.6 secs total energy = -785.18467718 Ry Harris-Foulkes estimate = -974.59502730 Ry estimated scf accuracy < 939568.49326553 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 6.320E+02 0.000E+00 total cpu time spent up to now is 1286.0 secs total energy = -633.05119781 Ry Harris-Foulkes estimate = -901.72461816 Ry estimated scf accuracy < 882455.40423241 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.3 negative rho (up, down): 5.230E+02 0.000E+00 total cpu time spent up to now is 1311.0 secs total energy = -388.53778287 Ry Harris-Foulkes estimate = -801.45767841 Ry estimated scf accuracy < 832218.64446923 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.8 negative rho (up, down): 5.340E+02 0.000E+00 total cpu time spent up to now is 1341.0 secs total energy = -781.71624371 Ry Harris-Foulkes estimate = -1187.90196070 Ry estimated scf accuracy < 973232.41062417 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.3 negative rho (up, down): 6.346E+02 0.000E+00 total cpu time spent up to now is 1367.1 secs total energy = -715.58668165 Ry Harris-Foulkes estimate = -909.29636271 Ry estimated scf accuracy < 910191.98154344 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.0 negative rho (up, down): 4.824E+02 0.000E+00 total cpu time spent up to now is 1390.9 secs total energy = -647.85970417 Ry Harris-Foulkes estimate = -784.58153175 Ry estimated scf accuracy < 470709.49967882 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.834E+02 0.000E+00 total cpu time spent up to now is 1421.9 secs total energy = -920.93790929 Ry Harris-Foulkes estimate = -1090.66181656 Ry estimated scf accuracy < 875752.46119331 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.5 negative rho (up, down): 6.539E+02 0.000E+00 total cpu time spent up to now is 1448.4 secs total energy = -881.70476027 Ry Harris-Foulkes estimate = -959.53119067 Ry estimated scf accuracy < 872913.76960435 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 7.0 negative rho (up, down): 6.787E+02 0.000E+00 total cpu time spent up to now is 1472.2 secs total energy = -772.43331711 Ry Harris-Foulkes estimate = -951.37488900 Ry estimated scf accuracy < 890766.57335127 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.4 negative rho (up, down): 6.058E+02 0.000E+00 total cpu time spent up to now is 1500.8 secs total energy = -807.89233665 Ry Harris-Foulkes estimate = -958.45461265 Ry estimated scf accuracy < 747889.56999775 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.2 negative rho (up, down): 6.366E+02 0.000E+00 total cpu time spent up to now is 1529.1 secs total energy = -772.06388484 Ry Harris-Foulkes estimate = -1337.34667628 Ry estimated scf accuracy < 988448.63217681 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.2 negative rho (up, down): 6.644E+02 0.000E+00 total cpu time spent up to now is 1554.4 secs total energy = -691.85407179 Ry Harris-Foulkes estimate = -845.17376339 Ry estimated scf accuracy < 876862.83344180 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.4 negative rho (up, down): 5.825E+02 0.000E+00 total cpu time spent up to now is 1582.1 secs total energy = -420.09305715 Ry Harris-Foulkes estimate = -819.04250739 Ry estimated scf accuracy < 815098.58140832 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 6.0 negative rho (up, down): 4.940E+02 0.000E+00 total cpu time spent up to now is 1617.3 secs total energy = -892.30317557 Ry Harris-Foulkes estimate = -1105.31340391 Ry estimated scf accuracy < 838433.70265709 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.1 negative rho (up, down): 6.499E+02 0.000E+00 total cpu time spent up to now is 1649.8 secs total energy = -826.07056545 Ry Harris-Foulkes estimate = -1042.42138382 Ry estimated scf accuracy < 937271.18253575 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.7 negative rho (up, down): 5.783E+02 0.000E+00 total cpu time spent up to now is 1677.8 secs total energy = -1164.50264522 Ry Harris-Foulkes estimate = -899.24164556 Ry estimated scf accuracy < 614166.61329622 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.963E+02 0.000E+00 total cpu time spent up to now is 1705.0 secs total energy = -593.75329856 Ry Harris-Foulkes estimate = -1293.63291031 Ry estimated scf accuracy < 501249.69123126 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.308E+02 0.000E+00 total cpu time spent up to now is 1735.0 secs total energy = -287.96467657 Ry Harris-Foulkes estimate = -889.43351052 Ry estimated scf accuracy < 792804.07567380 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.668E+02 0.000E+00 total cpu time spent up to now is 1766.4 secs total energy = -946.07300710 Ry Harris-Foulkes estimate = -1153.69039006 Ry estimated scf accuracy < 944946.34040467 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.5 negative rho (up, down): 6.264E+02 0.000E+00 total cpu time spent up to now is 1794.3 secs total energy = -623.30548728 Ry Harris-Foulkes estimate = -1140.21316987 Ry estimated scf accuracy < 929294.08234781 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.135E+02 0.000E+00 total cpu time spent up to now is 1826.2 secs total energy = -399.42553098 Ry Harris-Foulkes estimate = -706.78408259 Ry estimated scf accuracy < 301675.04802494 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.134E+02 0.000E+00 total cpu time spent up to now is 1855.6 secs total energy = -577.67038317 Ry Harris-Foulkes estimate = -1251.47754137 Ry estimated scf accuracy < 771473.95466383 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.875E+02 0.000E+00 total cpu time spent up to now is 1885.2 secs total energy = -780.52696312 Ry Harris-Foulkes estimate = -805.26724109 Ry estimated scf accuracy < 747042.89963315 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 6.015E+02 0.000E+00 total cpu time spent up to now is 1910.2 secs total energy = -554.21973185 Ry Harris-Foulkes estimate = -852.30372313 Ry estimated scf accuracy < 868426.82216739 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.052E+02 0.000E+00 total cpu time spent up to now is 1939.6 secs total energy = -926.75794251 Ry Harris-Foulkes estimate = -811.49754633 Ry estimated scf accuracy < 464468.49270788 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 4.684E+02 0.000E+00 total cpu time spent up to now is 1965.2 secs total energy = -670.00952788 Ry Harris-Foulkes estimate = -933.90226137 Ry estimated scf accuracy < 483102.44560206 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.459E+02 0.000E+00 total cpu time spent up to now is 1996.0 secs total energy = -590.34815960 Ry Harris-Foulkes estimate = -890.81471219 Ry estimated scf accuracy < 890407.79513857 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.3 negative rho (up, down): 3.913E+02 0.000E+00 total cpu time spent up to now is 2024.8 secs total energy = -577.44133516 Ry Harris-Foulkes estimate = -802.46804423 Ry estimated scf accuracy < 452397.12927089 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 4.654E+02 0.000E+00 total cpu time spent up to now is 2053.4 secs total energy = -840.99871075 Ry Harris-Foulkes estimate = -860.39267318 Ry estimated scf accuracy < 735177.54644493 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.1 negative rho (up, down): 6.018E+02 0.000E+00 total cpu time spent up to now is 2081.4 secs total energy = -580.73747015 Ry Harris-Foulkes estimate = -989.47417816 Ry estimated scf accuracy < 896551.45516296 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.234E+02 0.000E+00 total cpu time spent up to now is 2111.5 secs total energy = -648.93763552 Ry Harris-Foulkes estimate = -1297.64296433 Ry estimated scf accuracy < 829086.16031537 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.7 negative rho (up, down): 4.868E+02 0.000E+00 total cpu time spent up to now is 2142.6 secs total energy = -733.41399727 Ry Harris-Foulkes estimate = -768.79041472 Ry estimated scf accuracy < 688315.16915274 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.2 negative rho (up, down): 5.796E+02 0.000E+00 total cpu time spent up to now is 2171.5 secs total energy = -712.75135617 Ry Harris-Foulkes estimate = -819.21207007 Ry estimated scf accuracy < 752351.00814867 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 6.1 negative rho (up, down): 4.726E+02 0.000E+00 total cpu time spent up to now is 2196.0 secs total energy = -613.92525362 Ry Harris-Foulkes estimate = -834.10581763 Ry estimated scf accuracy < 470949.31456565 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 3.184E+02 0.000E+00 total cpu time spent up to now is 2225.9 secs total energy = -945.17639661 Ry Harris-Foulkes estimate = -762.23652275 Ry estimated scf accuracy < 512819.16453108 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 5.449E+02 0.000E+00 total cpu time spent up to now is 2255.1 secs total energy = -526.75036206 Ry Harris-Foulkes estimate = -976.15684758 Ry estimated scf accuracy < 780842.84960027 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 4.665E+02 0.000E+00 total cpu time spent up to now is 2284.1 secs total energy = -643.59261894 Ry Harris-Foulkes estimate = -815.14129033 Ry estimated scf accuracy < 848093.24287249 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.851E+02 0.000E+00 total cpu time spent up to now is 2314.2 secs total energy = -434.52401395 Ry Harris-Foulkes estimate = -1278.79865453 Ry estimated scf accuracy < 770868.17398408 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.663E+02 0.000E+00 total cpu time spent up to now is 2342.7 secs total energy = -469.17891079 Ry Harris-Foulkes estimate = -1676.30682726 Ry estimated scf accuracy < 972265.45077218 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.016E+02 0.000E+00 total cpu time spent up to now is 2372.1 secs total energy = -535.15307570 Ry Harris-Foulkes estimate = -1023.45282176 Ry estimated scf accuracy < 728515.73775339 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.602E+02 0.000E+00 total cpu time spent up to now is 2401.0 secs total energy = -316.13551385 Ry Harris-Foulkes estimate = -990.81484763 Ry estimated scf accuracy < 927176.73891404 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 3.526E+02 0.000E+00 total cpu time spent up to now is 2430.7 secs total energy = -670.20886359 Ry Harris-Foulkes estimate = -897.37343355 Ry estimated scf accuracy < 898517.50616950 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.467E+02 0.000E+00 total cpu time spent up to now is 2462.5 secs total energy = -590.16943571 Ry Harris-Foulkes estimate = -902.80415709 Ry estimated scf accuracy < 891660.79237277 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.3 negative rho (up, down): 3.796E+02 0.000E+00 total cpu time spent up to now is 2490.8 secs total energy = -975.28455919 Ry Harris-Foulkes estimate = -767.67271245 Ry estimated scf accuracy < 438522.75228746 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.775E+02 0.000E+00 total cpu time spent up to now is 2516.7 secs total energy = -1059.84993668 Ry Harris-Foulkes estimate = -1017.71081559 Ry estimated scf accuracy < 492354.05425692 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.9 negative rho (up, down): 6.151E+02 0.000E+00 total cpu time spent up to now is 2546.2 secs total energy = -820.41313342 Ry Harris-Foulkes estimate = -1159.78294765 Ry estimated scf accuracy < 912166.97868150 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.2 negative rho (up, down): 5.456E+02 0.000E+00 total cpu time spent up to now is 2572.8 secs total energy = -691.39093831 Ry Harris-Foulkes estimate = -1204.12316127 Ry estimated scf accuracy < 769823.39063533 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.907E+02 0.000E+00 total cpu time spent up to now is 2602.3 secs total energy = -673.39303020 Ry Harris-Foulkes estimate = -1069.54583330 Ry estimated scf accuracy < 947800.89440728 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.3 negative rho (up, down): 4.603E+02 0.000E+00 total cpu time spent up to now is 2631.8 secs total energy = -982.69523298 Ry Harris-Foulkes estimate = -875.87325397 Ry estimated scf accuracy < 475919.47202590 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.169E+02 0.000E+00 total cpu time spent up to now is 2660.8 secs total energy = -891.37313077 Ry Harris-Foulkes estimate = -1150.58932013 Ry estimated scf accuracy < 603633.40897921 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.6 negative rho (up, down): 5.486E+02 0.000E+00 total cpu time spent up to now is 2689.1 secs total energy = -853.73053448 Ry Harris-Foulkes estimate = -1133.97599495 Ry estimated scf accuracy < 708083.31906441 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 4.860E+02 0.000E+00 total cpu time spent up to now is 2718.5 secs total energy = -143.64617371 Ry Harris-Foulkes estimate = -1005.03377814 Ry estimated scf accuracy < 491995.36394055 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 9.3 negative rho (up, down): 4.890E+02 0.000E+00 total cpu time spent up to now is 2770.7 secs total energy = -573.98845277 Ry Harris-Foulkes estimate = -2341.33804002 Ry estimated scf accuracy < 933671.56192636 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 5.102E+02 0.000E+00 total cpu time spent up to now is 2803.1 secs total energy = -726.98674298 Ry Harris-Foulkes estimate = -961.01313982 Ry estimated scf accuracy < 891100.95447292 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 4.7 negative rho (up, down): 4.570E+02 0.000E+00 total cpu time spent up to now is 2832.7 secs total energy = -531.02347922 Ry Harris-Foulkes estimate = -915.02718677 Ry estimated scf accuracy < 484340.30726040 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-03, avg # of iterations = 5.0 negative rho (up, down): 3.687E+02 0.000E+00 total cpu time spent up to now is 2863.2 secs total energy = -686.99013869 Ry Harris-Foulkes estimate = -1038.16563696 Ry estimated scf accuracy < 490729.61018256 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MgWO4.save init_run : 13.29s CPU 7.07s WALL ( 1 calls) electrons : 4100.10s CPU 2853.78s WALL ( 1 calls) Called by init_run: wfcinit : 12.13s CPU 6.37s WALL ( 1 calls) potinit : 0.24s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 3630.27s CPU 2599.70s WALL ( 100 calls) sum_band : 450.40s CPU 243.19s WALL ( 100 calls) v_of_rho : 0.96s CPU 0.53s WALL ( 101 calls) v_h : 0.08s CPU 0.04s WALL ( 101 calls) v_xc : 0.89s CPU 0.49s WALL ( 101 calls) newd : 15.65s CPU 8.67s WALL ( 101 calls) mix_rho : 2.12s CPU 1.23s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.28s CPU 2.37s WALL ( 7839 calls) cegterg : 3597.41s CPU 2582.66s WALL ( 3900 calls) Called by sum_band: sum_band:bec : 46.98s CPU 23.87s WALL ( 3900 calls) addusdens : 5.98s CPU 3.81s WALL ( 100 calls) Called by *egterg: h_psi : 2181.46s CPU 1415.53s WALL ( 22724 calls) s_psi : 116.12s CPU 77.46s WALL ( 22724 calls) g_psi : 2.08s CPU 1.55s WALL ( 18785 calls) cdiaghg : 967.54s CPU 838.10s WALL ( 22685 calls) cegterg:over : 140.79s CPU 113.32s WALL ( 18785 calls) cegterg:upda : 94.72s CPU 68.40s WALL ( 18785 calls) cegterg:last : 26.89s CPU 26.96s WALL ( 5034 calls) cdiaghg:chol : 42.30s CPU 38.61s WALL ( 22685 calls) cdiaghg:inve : 31.31s CPU 28.33s WALL ( 22685 calls) cdiaghg:para : 65.33s CPU 60.36s WALL ( 45370 calls) Called by h_psi: h_psi:vloc : 1941.63s CPU 1257.48s WALL ( 22724 calls) h_psi:vnl : 236.42s CPU 155.78s WALL ( 22724 calls) add_vuspsi : 126.17s CPU 81.34s WALL ( 22724 calls) General routines calbec : 151.42s CPU 95.59s WALL ( 26624 calls) fft : 4.31s CPU 2.46s WALL ( 3123 calls) ffts : 0.51s CPU 0.28s WALL ( 804 calls) fftw : 2213.41s CPU 1399.65s WALL ( 7822640 calls) interpolate : 1.10s CPU 0.61s WALL ( 804 calls) davcio : 0.02s CPU 0.13s WALL ( 57 calls) Parallel routines fft_scatter : 1364.47s CPU 891.39s WALL ( 7826567 calls) PWSCF : 1h 8m CPU 0h47m WALL This run was terminated on: 11: 5:19 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=