Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:16: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 36 10 3338 2014 292 Max 51 37 11 3343 2041 298 Sum 3657 2617 725 240563 145931 21231 bravais-lattice index = 14 lattice parameter (alat) = 11.0804 a.u. unit-cell volume = 1969.9439 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 374.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.080408 celldm(2)= 1.000000 celldm(3)= 1.448060 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.448060 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.690579 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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. # 4 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 5 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K 9.00 39.09830 K( 1.00) O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2301930), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2301930), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2301930), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2301930), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2301930), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2301930), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 240563 G-vectors FFT dimensions: ( 72, 72, 100) Smooth grid: 145931 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 534, 172) NL pseudopotentials 1.35 Mb ( 267, 332) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3343) G-vector shells 0.01 Mb ( 1665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.61 Mb ( 534, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 1.74 Mb ( 332, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 143.94861, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.7 secs per-process dynamical memory: 94.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 negative rho (up, down): 4.960E-01 0.000E+00 total cpu time spent up to now is 24.4 secs total energy = -1146.17950646 Ry Harris-Foulkes estimate = -1150.93528512 Ry estimated scf accuracy < 6.76862376 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.2 negative rho (up, down): 1.016E+02 0.000E+00 total cpu time spent up to now is 47.3 secs total energy = -1241.83865488 Ry Harris-Foulkes estimate = -1488.99796599 Ry estimated scf accuracy < 819184.22026626 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.1 negative rho (up, down): 1.200E+02 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -1248.34150877 Ry Harris-Foulkes estimate = -1259.58703697 Ry estimated scf accuracy < 610359.10459014 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.8 negative rho (up, down): 1.272E+02 0.000E+00 total cpu time spent up to now is 85.5 secs total energy = -1811.16225077 Ry Harris-Foulkes estimate = -1253.48587525 Ry estimated scf accuracy < 638013.93011307 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.481E+02 0.000E+00 total cpu time spent up to now is 102.8 secs total energy = -1811.66304568 Ry Harris-Foulkes estimate = -1888.93636214 Ry estimated scf accuracy < 867825.02689428 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.541E+02 0.000E+00 total cpu time spent up to now is 114.4 secs total energy = -1878.48008753 Ry Harris-Foulkes estimate = -1811.79723555 Ry estimated scf accuracy < 863582.05172632 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.558E+02 0.000E+00 total cpu time spent up to now is 126.0 secs total energy = -1612.68643636 Ry Harris-Foulkes estimate = -1878.57274252 Ry estimated scf accuracy < 867109.37891711 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.5 negative rho (up, down): 1.559E+02 0.000E+00 total cpu time spent up to now is 141.2 secs total energy = -1429.81070891 Ry Harris-Foulkes estimate = -1615.10634001 Ry estimated scf accuracy < 846508.75175968 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.8 negative rho (up, down): 1.545E+02 0.000E+00 total cpu time spent up to now is 157.9 secs total energy = -727.88251525 Ry Harris-Foulkes estimate = -1433.93956650 Ry estimated scf accuracy < 807482.02862188 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.0 negative rho (up, down): 4.156E+01 0.000E+00 total cpu time spent up to now is 182.4 secs total energy = 6577.05851987 Ry Harris-Foulkes estimate = -1390.33293156 Ry estimated scf accuracy < 768025.17507906 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 11.3 negative rho (up, down): 8.011E+01 0.000E+00 total cpu time spent up to now is 218.8 secs total energy = -4386.10900120 Ry Harris-Foulkes estimate = -9333.22356125 Ry estimated scf accuracy < 901855.55427716 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.7 negative rho (up, down): 1.347E+02 0.000E+00 total cpu time spent up to now is 242.9 secs total energy = -3824.80418185 Ry Harris-Foulkes estimate = -4425.42176514 Ry estimated scf accuracy < 893873.23545710 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.8 negative rho (up, down): 1.533E+02 0.000E+00 total cpu time spent up to now is 261.1 secs total energy = -3563.85777845 Ry Harris-Foulkes estimate = -3831.87504638 Ry estimated scf accuracy < 890743.97719058 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.2 negative rho (up, down): 1.574E+02 0.000E+00 total cpu time spent up to now is 282.9 secs total energy = -2972.44815526 Ry Harris-Foulkes estimate = -3579.37787572 Ry estimated scf accuracy < 891025.60108558 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.578E+02 0.000E+00 total cpu time spent up to now is 300.8 secs total energy = -3924.72574222 Ry Harris-Foulkes estimate = -2978.04503460 Ry estimated scf accuracy < 887695.45827961 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.587E+02 0.000E+00 total cpu time spent up to now is 319.0 secs total energy = -4322.89031781 Ry Harris-Foulkes estimate = -3932.88046311 Ry estimated scf accuracy < 892219.04834147 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.594E+02 0.000E+00 total cpu time spent up to now is 330.9 secs total energy = -4027.19058863 Ry Harris-Foulkes estimate = -4323.12887720 Ry estimated scf accuracy < 892844.38325381 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.8 negative rho (up, down): 1.584E+02 0.000E+00 total cpu time spent up to now is 345.6 secs total energy = -4091.89211061 Ry Harris-Foulkes estimate = -4027.99491280 Ry estimated scf accuracy < 890990.65340697 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 9.660E+02 0.000E+00 total cpu time spent up to now is 362.1 secs total energy = 220777.10223461 Ry Harris-Foulkes estimate = -4094.15504432 Ry estimated scf accuracy < 892178.73173932 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 4.70E-03, avg # of iterations = 21.7 negative rho (up, down): 2.714E+02 0.000E+00 total cpu time spent up to now is 437.0 secs total energy = -171313.29599418 Ry Harris-Foulkes estimate = -436808.81584979 Ry estimated scf accuracy < 1333646.43945495 Ry iteration # 21 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 13.8 negative rho (up, down): 1.863E+02 0.000E+00 total cpu time spent up to now is 484.5 secs total energy = -65716.96952568 Ry Harris-Foulkes estimate = -171953.51592937 Ry estimated scf accuracy < 1072424.89967777 Ry iteration # 22 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 9.1 negative rho (up, down): 1.953E+02 0.000E+00 total cpu time spent up to now is 526.0 secs total energy = -53217.68071364 Ry Harris-Foulkes estimate = -66128.60126825 Ry estimated scf accuracy < 965154.49796217 Ry iteration # 23 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.0 negative rho (up, down): 1.818E+02 0.000E+00 total cpu time spent up to now is 551.0 secs total energy = -32441.54919889 Ry Harris-Foulkes estimate = -53306.38971909 Ry estimated scf accuracy < 951653.69526647 Ry iteration # 24 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.1 negative rho (up, down): 1.612E+02 0.000E+00 total cpu time spent up to now is 575.0 secs total energy = 7305.28037345 Ry Harris-Foulkes estimate = -32450.21495509 Ry estimated scf accuracy < 929855.34776854 Ry iteration # 25 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 13.8 negative rho (up, down): 4.975E+01 0.000E+00 total cpu time spent up to now is 611.5 secs total energy = 1713.72588069 Ry Harris-Foulkes estimate = -9259.34787004 Ry estimated scf accuracy < 902548.42132991 Ry iteration # 26 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 7.2 negative rho (up, down): 8.298E+01 0.000E+00 total cpu time spent up to now is 640.6 secs total energy = -6268.19429762 Ry Harris-Foulkes estimate = -3691.95451153 Ry estimated scf accuracy < 892946.12805344 Ry iteration # 27 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.8 negative rho (up, down): 1.360E+02 0.000E+00 total cpu time spent up to now is 656.3 secs total energy = -5140.93659622 Ry Harris-Foulkes estimate = -6272.23332310 Ry estimated scf accuracy < 898532.92667982 Ry iteration # 28 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.2 negative rho (up, down): 1.611E+02 0.000E+00 total cpu time spent up to now is 669.4 secs total energy = -15981.14863345 Ry Harris-Foulkes estimate = -5142.28757812 Ry estimated scf accuracy < 895253.55056928 Ry iteration # 29 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.8 negative rho (up, down): 1.602E+02 0.000E+00 total cpu time spent up to now is 689.4 secs total energy = -11495.29393163 Ry Harris-Foulkes estimate = -16003.33582934 Ry estimated scf accuracy < 912157.02172264 Ry iteration # 30 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.2 negative rho (up, down): 1.586E+02 0.000E+00 total cpu time spent up to now is 704.4 secs total energy = -6893.45588059 Ry Harris-Foulkes estimate = -11496.71942988 Ry estimated scf accuracy < 905722.89718996 Ry iteration # 31 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.1 negative rho (up, down): 1.598E+02 0.000E+00 total cpu time spent up to now is 718.9 secs total energy = -9021.04922036 Ry Harris-Foulkes estimate = -6898.03827721 Ry estimated scf accuracy < 898237.33587444 Ry iteration # 32 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.640E+02 0.000E+00 total cpu time spent up to now is 730.9 secs total energy = -13059.97311627 Ry Harris-Foulkes estimate = -9021.59013270 Ry estimated scf accuracy < 901546.73784529 Ry iteration # 33 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.1 negative rho (up, down): 1.606E+02 0.000E+00 total cpu time spent up to now is 745.2 secs total energy = -10284.20728076 Ry Harris-Foulkes estimate = -13065.00205318 Ry estimated scf accuracy < 908433.92509413 Ry iteration # 34 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.716E+03 0.000E+00 total cpu time spent up to now is 757.5 secs total energy = 824183.22562453 Ry Harris-Foulkes estimate = -10284.92748426 Ry estimated scf accuracy < 903543.97071678 Ry iteration # 35 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.70E-03, avg # of iterations = 41.8 negative rho (up, down): 6.859E+02 0.000E+00 total cpu time spent up to now is 882.7 secs total energy = -616149.80234653 Ry Harris-Foulkes estimate =-1877811.13113427 Ry estimated scf accuracy < 2787196.26081459 Ry iteration # 36 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 9.1 negative rho (up, down): 3.284E+02 0.000E+00 total cpu time spent up to now is 912.1 secs total energy = -194153.79927049 Ry Harris-Foulkes estimate = -616484.36161344 Ry estimated scf accuracy < 1523994.63452243 Ry iteration # 37 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 9.2 negative rho (up, down): 2.891E+02 0.000E+00 total cpu time spent up to now is 952.9 secs total energy = -138154.69930875 Ry Harris-Foulkes estimate = -194762.68578374 Ry estimated scf accuracy < 1097860.01522455 Ry iteration # 38 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 13.3 negative rho (up, down): 1.752E+02 0.000E+00 total cpu time spent up to now is 997.8 secs total energy = -25357.89881553 Ry Harris-Foulkes estimate = -138222.95392173 Ry estimated scf accuracy < 1040046.46778129 Ry iteration # 39 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 11.1 negative rho (up, down): 1.935E+02 0.000E+00 total cpu time spent up to now is 1033.5 secs total energy = -39791.71078089 Ry Harris-Foulkes estimate = -25630.90357899 Ry estimated scf accuracy < 922804.92582428 Ry iteration # 40 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.2 negative rho (up, down): 1.850E+02 0.000E+00 total cpu time spent up to now is 1059.1 secs total energy = -30803.27226840 Ry Harris-Foulkes estimate = -39806.18415110 Ry estimated scf accuracy < 937656.55262088 Ry iteration # 41 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.5 negative rho (up, down): 1.635E+02 0.000E+00 total cpu time spent up to now is 1075.1 secs total energy = 12787.51864612 Ry Harris-Foulkes estimate = -30806.45508289 Ry estimated scf accuracy < 928323.92345939 Ry iteration # 42 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.70E-03, avg # of iterations = 13.9 negative rho (up, down): 6.238E+01 0.000E+00 total cpu time spent up to now is 1111.7 secs total energy = -14688.16709519 Ry Harris-Foulkes estimate = -14825.05636409 Ry estimated scf accuracy < 909247.70282071 Ry iteration # 43 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.8 negative rho (up, down): 1.341E+02 0.000E+00 total cpu time spent up to now is 1130.2 secs total energy = -12741.04950520 Ry Harris-Foulkes estimate = -14697.70076361 Ry estimated scf accuracy < 910839.81942045 Ry iteration # 44 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.6 negative rho (up, down): 1.555E+02 0.000E+00 total cpu time spent up to now is 1147.0 secs total energy = -11856.14580462 Ry Harris-Foulkes estimate = -12749.52133718 Ry estimated scf accuracy < 908283.27223217 Ry iteration # 45 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.623E+02 0.000E+00 total cpu time spent up to now is 1158.7 secs total energy = -12275.60691171 Ry Harris-Foulkes estimate = -11856.28575596 Ry estimated scf accuracy < 906916.31693454 Ry iteration # 46 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.0 negative rho (up, down): 1.612E+02 0.000E+00 total cpu time spent up to now is 1170.1 secs total energy = -9212.08017811 Ry Harris-Foulkes estimate = -12275.74916473 Ry estimated scf accuracy < 906742.59495040 Ry iteration # 47 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.2 negative rho (up, down): 1.594E+02 0.000E+00 total cpu time spent up to now is 1182.8 secs total energy = -1730.27974059 Ry Harris-Foulkes estimate = -9213.25061441 Ry estimated scf accuracy < 901835.23685482 Ry iteration # 48 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.4 negative rho (up, down): 1.573E+02 0.000E+00 total cpu time spent up to now is 1202.8 secs total energy = 1603.59893087 Ry Harris-Foulkes estimate = -1747.99987595 Ry estimated scf accuracy < 858696.33056070 Ry iteration # 49 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.0 negative rho (up, down): 5.028E+01 0.000E+00 total cpu time spent up to now is 1224.7 secs total energy = -2451.13721805 Ry Harris-Foulkes estimate = -3660.00376011 Ry estimated scf accuracy < 892878.59824780 Ry iteration # 50 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.5 negative rho (up, down): 1.266E+02 0.000E+00 total cpu time spent up to now is 1241.1 secs total energy = 987.96014148 Ry Harris-Foulkes estimate = -2454.24771963 Ry estimated scf accuracy < 883204.37901747 Ry iteration # 51 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 7.7 negative rho (up, down): 6.033E+01 0.000E+00 total cpu time spent up to now is 1271.1 secs total energy = -4591.80450522 Ry Harris-Foulkes estimate = -3009.82290927 Ry estimated scf accuracy < 889431.72767965 Ry iteration # 52 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.320E+02 0.000E+00 total cpu time spent up to now is 1289.4 secs total energy = -8561.51866219 Ry Harris-Foulkes estimate = -4597.14679852 Ry estimated scf accuracy < 894732.70557737 Ry iteration # 53 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.5 negative rho (up, down): 1.518E+02 0.000E+00 total cpu time spent up to now is 1310.4 secs total energy = -5959.50058276 Ry Harris-Foulkes estimate = -8573.06157254 Ry estimated scf accuracy < 901501.35104235 Ry iteration # 54 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.577E+02 0.000E+00 total cpu time spent up to now is 1328.6 secs total energy = -4375.27947531 Ry Harris-Foulkes estimate = -5963.35211327 Ry estimated scf accuracy < 896652.90302351 Ry iteration # 55 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.592E+02 0.000E+00 total cpu time spent up to now is 1340.5 secs total energy = -4029.33228843 Ry Harris-Foulkes estimate = -4375.97912917 Ry estimated scf accuracy < 893421.20361129 Ry iteration # 56 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.593E+02 0.000E+00 total cpu time spent up to now is 1352.2 secs total energy = -3326.17910209 Ry Harris-Foulkes estimate = -4029.72043106 Ry estimated scf accuracy < 892346.48261364 Ry iteration # 57 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.588E+02 0.000E+00 total cpu time spent up to now is 1364.8 secs total energy = -2233.10020835 Ry Harris-Foulkes estimate = -3326.67916499 Ry estimated scf accuracy < 889509.44698150 Ry iteration # 58 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.579E+02 0.000E+00 total cpu time spent up to now is 1378.4 secs total energy = -168.45389896 Ry Harris-Foulkes estimate = -2235.38168484 Ry estimated scf accuracy < 878831.29733204 Ry iteration # 59 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.3 negative rho (up, down): 4.784E+01 0.000E+00 total cpu time spent up to now is 1400.7 secs total energy = -406.49392241 Ry Harris-Foulkes estimate = -1820.46700379 Ry estimated scf accuracy < 866128.25596043 Ry iteration # 60 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.0 negative rho (up, down): 7.906E+01 0.000E+00 total cpu time spent up to now is 1421.5 secs total energy = -3562.96587272 Ry Harris-Foulkes estimate = -1625.08641851 Ry estimated scf accuracy < 848580.88440056 Ry iteration # 61 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.3 negative rho (up, down): 1.350E+02 0.000E+00 total cpu time spent up to now is 1435.7 secs total energy = -3638.26498232 Ry Harris-Foulkes estimate = -3599.87982229 Ry estimated scf accuracy < 890376.11377421 Ry iteration # 62 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.516E+02 0.000E+00 total cpu time spent up to now is 1447.6 secs total energy = -1740.15286911 Ry Harris-Foulkes estimate = -3638.79750891 Ry estimated scf accuracy < 890706.60675224 Ry iteration # 63 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.546E+02 0.000E+00 total cpu time spent up to now is 1460.6 secs total energy = -1242.22891032 Ry Harris-Foulkes estimate = -1748.01398247 Ry estimated scf accuracy < 859865.07962595 Ry iteration # 64 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.384E+02 0.000E+00 total cpu time spent up to now is 1475.3 secs total energy = -1207.41468817 Ry Harris-Foulkes estimate = -1256.48366552 Ry estimated scf accuracy < 646842.86028931 Ry iteration # 65 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.1 negative rho (up, down): 1.132E+02 0.000E+00 total cpu time spent up to now is 1489.2 secs total energy = -1666.40073692 Ry Harris-Foulkes estimate = -1213.85722089 Ry estimated scf accuracy < 431473.88966576 Ry iteration # 66 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.2 negative rho (up, down): 1.434E+02 0.000E+00 total cpu time spent up to now is 1505.9 secs total energy = -1526.30645869 Ry Harris-Foulkes estimate = -1822.22565515 Ry estimated scf accuracy < 864231.78866130 Ry iteration # 67 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.503E+02 0.000E+00 total cpu time spent up to now is 1519.0 secs total energy = -1877.85034127 Ry Harris-Foulkes estimate = -1528.42882934 Ry estimated scf accuracy < 834233.39246482 Ry iteration # 68 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.554E+02 0.000E+00 total cpu time spent up to now is 1531.5 secs total energy = 9112.51961709 Ry Harris-Foulkes estimate = -1882.10807797 Ry estimated scf accuracy < 867670.69002192 Ry iteration # 69 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 8.2 negative rho (up, down): 5.419E+01 0.000E+00 total cpu time spent up to now is 1562.3 secs total energy = -6004.98291309 Ry Harris-Foulkes estimate = -11340.58391337 Ry estimated scf accuracy < 905124.31699348 Ry iteration # 70 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.5 negative rho (up, down): 1.260E+02 0.000E+00 total cpu time spent up to now is 1581.5 secs total energy = -7511.33319766 Ry Harris-Foulkes estimate = -6012.72406878 Ry estimated scf accuracy < 899909.97046884 Ry iteration # 71 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.1 negative rho (up, down): 1.489E+02 0.000E+00 total cpu time spent up to now is 1596.3 secs total energy = -5733.14142402 Ry Harris-Foulkes estimate = -7512.65917180 Ry estimated scf accuracy < 899329.89692254 Ry iteration # 72 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.560E+02 0.000E+00 total cpu time spent up to now is 1608.0 secs total energy = -3351.93307182 Ry Harris-Foulkes estimate = -5733.81192678 Ry estimated scf accuracy < 896106.09353222 Ry iteration # 73 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.0 negative rho (up, down): 1.578E+02 0.000E+00 total cpu time spent up to now is 1621.0 secs total energy = -3399.42028570 Ry Harris-Foulkes estimate = -3354.04894129 Ry estimated scf accuracy < 890124.21116856 Ry iteration # 74 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.0 negative rho (up, down): 1.584E+02 0.000E+00 total cpu time spent up to now is 1631.8 secs total energy = -2639.24620011 Ry Harris-Foulkes estimate = -3399.45205770 Ry estimated scf accuracy < 890272.93115234 Ry iteration # 75 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.582E+02 0.000E+00 total cpu time spent up to now is 1643.4 secs total energy = -999.30238787 Ry Harris-Foulkes estimate = -2640.04013802 Ry estimated scf accuracy < 885343.36002131 Ry iteration # 76 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.9 negative rho (up, down): 3.223E+01 0.000E+00 total cpu time spent up to now is 1660.0 secs total energy = -1158.61100946 Ry Harris-Foulkes estimate = -1150.27476609 Ry estimated scf accuracy < 18.95816730 Ry iteration # 77 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.9 negative rho (up, down): 1.157E+02 0.000E+00 total cpu time spent up to now is 1680.9 secs total energy = -3299.16401144 Ry Harris-Foulkes estimate = -1597.74621009 Ry estimated scf accuracy < 843625.10688237 Ry iteration # 78 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.0 negative rho (up, down): 1.453E+02 0.000E+00 total cpu time spent up to now is 1701.3 secs total energy = -5130.07910063 Ry Harris-Foulkes estimate = -3341.19971899 Ry estimated scf accuracy < 889875.16202400 Ry iteration # 79 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.3 negative rho (up, down): 1.546E+02 0.000E+00 total cpu time spent up to now is 1716.5 secs total energy = -5176.79039794 Ry Harris-Foulkes estimate = -5134.87268170 Ry estimated scf accuracy < 895034.93172271 Ry iteration # 80 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.2 negative rho (up, down): 1.572E+02 0.000E+00 total cpu time spent up to now is 1727.5 secs total energy = -4627.24983025 Ry Harris-Foulkes estimate = -5177.09816292 Ry estimated scf accuracy < 895116.77395563 Ry iteration # 81 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.583E+02 0.000E+00 total cpu time spent up to now is 1738.9 secs total energy = -5006.37205298 Ry Harris-Foulkes estimate = -4627.47346263 Ry estimated scf accuracy < 893938.71071519 Ry iteration # 82 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.585E+02 0.000E+00 total cpu time spent up to now is 1750.7 secs total energy = -5105.11230135 Ry Harris-Foulkes estimate = -5006.85144838 Ry estimated scf accuracy < 894535.21731527 Ry iteration # 83 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.0 negative rho (up, down): 1.586E+02 0.000E+00 total cpu time spent up to now is 1761.6 secs total energy = -5041.75184087 Ry Harris-Foulkes estimate = -5105.13749561 Ry estimated scf accuracy < 894731.23902364 Ry iteration # 84 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.0 negative rho (up, down): 1.584E+02 0.000E+00 total cpu time spent up to now is 1772.9 secs total energy = -5222.33122114 Ry Harris-Foulkes estimate = -5041.84681236 Ry estimated scf accuracy < 894585.63272589 Ry iteration # 85 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 1.0 negative rho (up, down): 3.306E+02 0.000E+00 total cpu time spent up to now is 1783.8 secs total energy = 121304.15993191 Ry Harris-Foulkes estimate = -5222.40757236 Ry estimated scf accuracy < 895011.55365515 Ry iteration # 86 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 4.70E-03, avg # of iterations = 18.3 negative rho (up, down): 1.101E+02 0.000E+00 total cpu time spent up to now is 1844.1 secs total energy = -55455.34932465 Ry Harris-Foulkes estimate = -135223.69711079 Ry estimated scf accuracy < 1038321.99705218 Ry iteration # 87 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 9.4 negative rho (up, down): 1.538E+02 0.000E+00 total cpu time spent up to now is 1887.4 secs total energy = -33840.21013684 Ry Harris-Foulkes estimate = -56114.45393862 Ry estimated scf accuracy < 955010.01764941 Ry iteration # 88 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 8.2 negative rho (up, down): 1.607E+02 0.000E+00 total cpu time spent up to now is 1915.5 secs total energy = -17549.91298460 Ry Harris-Foulkes estimate = -33957.61771938 Ry estimated scf accuracy < 931592.06623890 Ry iteration # 89 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 4.8 negative rho (up, down): 1.593E+02 0.000E+00 total cpu time spent up to now is 1937.5 secs total energy = -10384.92805561 Ry Harris-Foulkes estimate = -17558.53425873 Ry estimated scf accuracy < 913993.33437247 Ry iteration # 90 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.599E+02 0.000E+00 total cpu time spent up to now is 1950.6 secs total energy = -8135.24853316 Ry Harris-Foulkes estimate = -10387.83580307 Ry estimated scf accuracy < 903780.93043554 Ry iteration # 91 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.0 negative rho (up, down): 1.626E+02 0.000E+00 total cpu time spent up to now is 1962.6 secs total energy = -11047.28598023 Ry Harris-Foulkes estimate = -8135.99754386 Ry estimated scf accuracy < 900242.88014437 Ry iteration # 92 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.2 negative rho (up, down): 1.611E+02 0.000E+00 total cpu time spent up to now is 1974.6 secs total energy = -8935.61063756 Ry Harris-Foulkes estimate = -11048.77046499 Ry estimated scf accuracy < 905135.49882647 Ry iteration # 93 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.2 negative rho (up, down): 1.588E+02 0.000E+00 total cpu time spent up to now is 1986.5 secs total energy = -1184.73095334 Ry Harris-Foulkes estimate = -8936.06878439 Ry estimated scf accuracy < 901487.92061977 Ry iteration # 94 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.0 negative rho (up, down): 1.648E+02 0.000E+00 total cpu time spent up to now is 2005.0 secs total energy = -29554.10880383 Ry Harris-Foulkes estimate = -1233.05805456 Ry estimated scf accuracy < 468609.33305687 Ry iteration # 95 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.70E-03, avg # of iterations = 11.9 negative rho (up, down): 1.561E+02 0.000E+00 total cpu time spent up to now is 2037.4 secs total energy = 14580.95373024 Ry Harris-Foulkes estimate = -40246.88794610 Ry estimated scf accuracy < 939330.91040651 Ry iteration # 96 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 13.2 negative rho (up, down): 5.406E+01 0.000E+00 total cpu time spent up to now is 2070.0 secs total energy = -943.79874692 Ry Harris-Foulkes estimate = -16709.44047057 Ry estimated scf accuracy < 911009.91743363 Ry iteration # 97 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.4 negative rho (up, down): 4.298E+00 0.000E+00 total cpu time spent up to now is 2094.1 secs total energy = -1188.78524353 Ry Harris-Foulkes estimate = -1217.85642462 Ry estimated scf accuracy < 45331.80134215 Ry iteration # 98 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 3.4 negative rho (up, down): 2.932E+01 0.000E+00 total cpu time spent up to now is 2110.5 secs total energy = -598.62953260 Ry Harris-Foulkes estimate = -1194.86678462 Ry estimated scf accuracy < 117390.93088984 Ry iteration # 99 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 6.0 negative rho (up, down): 8.840E+01 0.000E+00 total cpu time spent up to now is 2132.6 secs total energy = -868.08945173 Ry Harris-Foulkes estimate = -2674.51046068 Ry estimated scf accuracy < 880147.83591753 Ry iteration #100 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 5.0 negative rho (up, down): 2.258E+01 0.000E+00 total cpu time spent up to now is 2153.7 secs total energy = -1733.20875476 Ry Harris-Foulkes estimate = -1222.42344919 Ry estimated scf accuracy < 318070.49059786 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file KNaWxOF2x2.save init_run : 5.20s CPU 5.46s WALL ( 1 calls) electrons : 2130.55s CPU 2145.01s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 4.49s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 1917.61s CPU 1930.40s WALL ( 100 calls) sum_band : 186.88s CPU 188.44s WALL ( 100 calls) v_of_rho : 1.04s CPU 1.02s WALL ( 101 calls) v_h : 0.09s CPU 0.09s WALL ( 101 calls) v_xc : 0.94s CPU 0.94s WALL ( 101 calls) newd : 22.70s CPU 22.82s WALL ( 101 calls) mix_rho : 1.66s CPU 1.71s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.54s CPU 3.83s WALL ( 2412 calls) cegterg : 1889.06s CPU 1901.43s WALL ( 1223 calls) Called by sum_band: sum_band:bec : 9.57s CPU 9.58s WALL ( 1200 calls) addusdens : 19.69s CPU 19.69s WALL ( 100 calls) Called by *egterg: h_psi : 1026.31s CPU 1037.38s WALL ( 7715 calls) s_psi : 75.44s CPU 75.44s WALL ( 7715 calls) g_psi : 2.72s CPU 2.68s WALL ( 6480 calls) cdiaghg : 458.97s CPU 459.83s WALL ( 7703 calls) cegterg:over : 126.60s CPU 126.72s WALL ( 6480 calls) cegterg:upda : 100.72s CPU 100.91s WALL ( 6480 calls) cegterg:last : 42.26s CPU 42.27s WALL ( 1566 calls) cdiaghg:chol : 21.86s CPU 22.00s WALL ( 7703 calls) cdiaghg:inve : 18.16s CPU 18.08s WALL ( 7703 calls) cdiaghg:para : 35.95s CPU 36.13s WALL ( 15406 calls) Called by h_psi: h_psi:vloc : 838.89s CPU 849.80s WALL ( 7715 calls) h_psi:vnl : 182.48s CPU 182.72s WALL ( 7715 calls) add_vuspsi : 82.76s CPU 82.50s WALL ( 7715 calls) General routines calbec : 128.11s CPU 128.67s WALL ( 8915 calls) fft : 4.60s CPU 4.66s WALL ( 3123 calls) ffts : 0.68s CPU 0.61s WALL ( 804 calls) fftw : 920.70s CPU 933.05s WALL ( 3245468 calls) interpolate : 1.37s CPU 1.33s WALL ( 804 calls) davcio : 0.00s CPU 0.06s WALL ( 30 calls) Parallel routines fft_scatter : 541.30s CPU 548.34s WALL ( 3249395 calls) PWSCF : 35m38.78s CPU 35m54.19s WALL This run was terminated on: 17:52: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=