Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 20 6 1255 600 97 Max 34 21 7 1262 615 100 Sum 1201 749 221 45265 21897 3533 bravais-lattice index = 14 lattice parameter (alat) = 6.8257 a.u. unit-cell volume = 458.8771 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.825690 celldm(2)= 1.000000 celldm(3)= 1.442968 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 1.442968 ) 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 0.693016 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7214839 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7214839 ) 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 ) ( -0.5000000 ) 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 ) ( -0.7214839 ) 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 ) ( -0.5000000 ) 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 ) ( -0.7214839 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7214839 ) 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 ) ( -0.5000000 ) 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 ) ( -0.7214839 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7214839 ) 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 ) ( 0.5000000 ) 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 ) ( 0.7214839 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1386032), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2772064), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1386032), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2772064), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1386032), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2772064), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1386032), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2772064), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1386032), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2772064), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1386032), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2772064), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1386032), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2772064), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1386032), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2772064), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1386032), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2772064), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1386032), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2772064), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 45265 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 21897 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 144, 40) NL pseudopotentials 0.10 Mb ( 72, 88) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1262) G-vector shells 0.00 Mb ( 606) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 144, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99567, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 11.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 2.4 secs total energy = -148.69824448 Ry Harris-Foulkes estimate = -150.43425609 Ry estimated scf accuracy < 2.26688402 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 4.4 total cpu time spent up to now is 4.7 secs total energy = -148.41292356 Ry Harris-Foulkes estimate = -150.99632609 Ry estimated scf accuracy < 6.59137978 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-03, avg # of iterations = 5.4 total cpu time spent up to now is 6.5 secs total energy = -149.38572900 Ry Harris-Foulkes estimate = -149.43526149 Ry estimated scf accuracy < 0.18297847 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 5.1 total cpu time spent up to now is 8.9 secs total energy = -149.82574891 Ry Harris-Foulkes estimate = -149.95992352 Ry estimated scf accuracy < 0.37033541 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs total energy = -149.76559003 Ry Harris-Foulkes estimate = -149.84069913 Ry estimated scf accuracy < 0.11431246 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 4.2 total cpu time spent up to now is 12.2 secs total energy = -149.85799920 Ry Harris-Foulkes estimate = -149.91490676 Ry estimated scf accuracy < 0.25275047 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.2 secs total energy = -149.82530221 Ry Harris-Foulkes estimate = -149.86316688 Ry estimated scf accuracy < 0.12321586 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.5 total cpu time spent up to now is 14.8 secs total energy = -149.85552150 Ry Harris-Foulkes estimate = -149.85552158 Ry estimated scf accuracy < 0.00012950 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 9.6 total cpu time spent up to now is 18.6 secs total energy = -149.85878354 Ry Harris-Foulkes estimate = -149.85887965 Ry estimated scf accuracy < 0.00024467 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 1.2 total cpu time spent up to now is 19.7 secs total energy = -149.85875056 Ry Harris-Foulkes estimate = -149.85879811 Ry estimated scf accuracy < 0.00005944 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.6 total cpu time spent up to now is 22.1 secs total energy = -149.85882656 Ry Harris-Foulkes estimate = -149.85889195 Ry estimated scf accuracy < 0.00034378 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -149.85873712 Ry Harris-Foulkes estimate = -149.85883082 Ry estimated scf accuracy < 0.00019847 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.1 total cpu time spent up to now is 25.4 secs total energy = -149.85882468 Ry Harris-Foulkes estimate = -149.85882632 Ry estimated scf accuracy < 0.00005323 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26.4 secs total energy = -149.85882497 Ry Harris-Foulkes estimate = -149.85882476 Ry estimated scf accuracy < 0.00004924 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 27.4 secs total energy = -149.85882186 Ry Harris-Foulkes estimate = -149.85882499 Ry estimated scf accuracy < 0.00004990 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.4 secs total energy = -149.85882036 Ry Harris-Foulkes estimate = -149.85882194 Ry estimated scf accuracy < 0.00004254 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 total cpu time spent up to now is 29.4 secs total energy = -149.85879065 Ry Harris-Foulkes estimate = -149.85882042 Ry estimated scf accuracy < 0.00003908 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 4.2 total cpu time spent up to now is 31.6 secs total energy = -149.85879050 Ry Harris-Foulkes estimate = -149.85883436 Ry estimated scf accuracy < 0.00008992 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 5.9 total cpu time spent up to now is 33.6 secs total energy = -149.85880828 Ry Harris-Foulkes estimate = -149.85880801 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 7.3 total cpu time spent up to now is 36.6 secs total energy = -149.85881423 Ry Harris-Foulkes estimate = -149.85881653 Ry estimated scf accuracy < 0.00001545 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 4.7 total cpu time spent up to now is 39.0 secs total energy = -149.85881191 Ry Harris-Foulkes estimate = -149.85881449 Ry estimated scf accuracy < 0.00000734 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 5.0 total cpu time spent up to now is 41.4 secs total energy = -149.85881274 Ry Harris-Foulkes estimate = -149.85881282 Ry estimated scf accuracy < 0.00000026 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.8 secs total energy = -149.85881275 Ry Harris-Foulkes estimate = -149.85881277 Ry estimated scf accuracy < 0.00000012 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 4.3 total cpu time spent up to now is 45.0 secs total energy = -149.85881384 Ry Harris-Foulkes estimate = -149.85881285 Ry estimated scf accuracy < 0.00000038 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 6.0 total cpu time spent up to now is 47.8 secs total energy = -149.85881665 Ry Harris-Foulkes estimate = -149.85882022 Ry estimated scf accuracy < 0.00003061 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 4.4 total cpu time spent up to now is 50.1 secs total energy = -149.85881148 Ry Harris-Foulkes estimate = -149.85881695 Ry estimated scf accuracy < 0.00001764 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 5.2 total cpu time spent up to now is 52.6 secs total energy = -149.85881277 Ry Harris-Foulkes estimate = -149.85881307 Ry estimated scf accuracy < 0.00000136 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 5.4 total cpu time spent up to now is 54.4 secs total energy = -149.85881258 Ry Harris-Foulkes estimate = -149.85881281 Ry estimated scf accuracy < 0.00000051 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 4.3 total cpu time spent up to now is 56.7 secs total energy = -149.85881276 Ry Harris-Foulkes estimate = -149.85881277 Ry estimated scf accuracy < 0.00000006 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 57.7 secs total energy = -149.85881275 Ry Harris-Foulkes estimate = -149.85881276 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-11, avg # of iterations = 4.2 total cpu time spent up to now is 59.7 secs total energy = -149.85881276 Ry Harris-Foulkes estimate = -149.85881276 Ry estimated scf accuracy < 0.00000001 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-11, avg # of iterations = 1.1 total cpu time spent up to now is 60.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2759 PWs) bands (ev): -10.4023 -10.4023 -8.9966 -8.9966 -8.9595 -8.9595 -7.9267 -7.9267 2.3474 2.3474 2.6784 2.6784 2.8353 2.8353 2.8432 2.8432 4.7944 4.7944 4.8765 4.8765 6.0150 6.0150 6.0186 6.0186 6.8451 6.8451 7.3142 7.3142 7.3772 7.3772 7.3882 7.3882 11.0563 11.0563 11.6094 11.6094 12.2667 12.2667 12.3361 12.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1386 ( 2762 PWs) bands (ev): -10.2825 -10.2825 -9.1206 -9.1206 -8.9080 -8.9080 -8.0453 -8.0453 2.6705 2.6705 2.9418 2.9418 2.9455 2.9455 3.0679 3.0679 4.4049 4.4049 4.4594 4.4594 6.2090 6.2090 6.3542 6.3542 6.3702 6.3702 6.7570 6.7570 7.3891 7.3891 7.4064 7.4064 11.1580 11.1580 11.7574 11.7574 12.1344 12.1344 12.3260 12.3260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2772 ( 2734 PWs) bands (ev): -9.9542 -9.9542 -9.5137 -9.5137 -8.6645 -8.6645 -8.3367 -8.3367 3.2366 3.2366 3.2437 3.2437 3.5838 3.5838 3.8140 3.8140 3.8391 3.8391 4.0963 4.0963 4.8902 4.8902 5.4673 5.4673 6.7449 6.7449 6.7559 6.7559 7.4199 7.4199 7.4287 7.4287 11.4362 11.4362 11.8076 11.8076 12.0849 12.0849 12.3085 12.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2745 PWs) bands (ev): -10.2726 -10.2726 -8.9910 -8.9910 -8.9486 -8.9486 -8.0323 -8.0323 2.3042 2.3042 2.7666 2.7666 2.9742 2.9742 3.4065 3.4065 4.6080 4.6080 4.8405 4.8405 5.8349 5.8349 5.9665 5.9665 6.7863 6.7863 6.9638 6.9638 7.2813 7.2813 7.3558 7.3558 11.4255 11.4255 11.7400 11.7400 12.2107 12.2107 12.3020 12.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1386 ( 2746 PWs) bands (ev): -10.1627 -10.1627 -9.1050 -9.1050 -8.9004 -8.9004 -8.1358 -8.1358 2.5954 2.5954 2.9837 2.9837 3.0609 3.0609 3.6312 3.6312 4.3610 4.3610 4.4263 4.4263 6.0698 6.0698 6.2175 6.2175 6.4286 6.4286 6.7464 6.7464 7.0165 7.0165 7.2628 7.2628 11.4610 11.4610 11.8419 11.8419 12.1666 12.1666 12.2552 12.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2772 ( 2726 PWs) bands (ev): -9.8623 -9.8623 -9.4603 -9.4603 -8.6837 -8.6837 -8.3919 -8.3919 3.1774 3.1774 3.3158 3.3158 3.4398 3.4398 3.8347 3.8347 4.0965 4.0965 4.4240 4.4240 5.0877 5.0877 5.6141 5.6141 6.4866 6.4866 6.6294 6.6294 7.1011 7.1011 7.2372 7.2372 11.5603 11.5603 11.9068 11.9068 12.0574 12.0574 12.3083 12.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2751 PWs) bands (ev): -9.9348 -9.9348 -9.0206 -9.0206 -8.9052 -8.9052 -8.2873 -8.2873 2.6128 2.6128 2.9417 2.9417 3.3639 3.3639 4.1192 4.1192 4.6021 4.6021 4.8800 4.8800 5.3431 5.3431 5.6501 5.6501 6.1754 6.1754 6.6601 6.6601 7.2170 7.2170 7.3782 7.3782 11.7484 11.7484 11.8509 11.8509 12.0451 12.0451 12.3921 12.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1386 ( 2738 PWs) bands (ev): -9.8559 -9.8559 -9.1109 -9.1109 -8.8607 -8.8607 -8.3533 -8.3533 2.8349 2.8349 3.1048 3.1048 3.3884 3.3884 4.1828 4.1828 4.3725 4.3725 4.6761 4.6761 5.6799 5.6799 5.8696 5.8696 6.2951 6.2951 6.5091 6.5091 6.7227 6.7227 7.1447 7.1447 11.7191 11.7191 11.9059 11.9059 12.0312 12.0312 12.2828 12.2828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2772 ( 2753 PWs) bands (ev): -9.6421 -9.6421 -9.3549 -9.3549 -8.7189 -8.7189 -8.5177 -8.5177 3.2636 3.2636 3.3729 3.3729 3.5111 3.5111 3.8550 3.8550 4.4528 4.4528 5.0132 5.0132 5.5567 5.5567 5.7360 5.7360 6.0625 6.0625 6.3416 6.3416 6.4989 6.4989 6.9427 6.9427 11.6538 11.6538 11.7696 11.7696 12.1269 12.1269 12.1770 12.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2716 PWs) bands (ev): -9.5229 -9.5229 -9.1890 -9.1890 -8.7855 -8.7855 -8.5679 -8.5679 2.9652 2.9652 3.0281 3.0281 3.9587 3.9587 4.3512 4.3512 4.6658 4.6658 5.0433 5.0433 5.0764 5.0764 5.4926 5.4926 5.6126 5.6126 6.3837 6.3837 7.1949 7.1949 7.3180 7.3180 11.5240 11.5240 11.5465 11.5465 12.4114 12.4114 12.4740 12.4740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1386 ( 2740 PWs) bands (ev): -9.4965 -9.4965 -9.2271 -9.2271 -8.7650 -8.7650 -8.5886 -8.5886 3.1190 3.1190 3.1699 3.1699 3.8408 3.8408 4.2222 4.2222 4.4805 4.4805 5.1245 5.1245 5.5447 5.5447 5.5932 5.5932 5.7355 5.7355 6.1991 6.1991 6.9354 6.9354 7.0749 7.0749 11.5099 11.5099 11.6489 11.6489 12.1779 12.1779 12.3280 12.3280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2772 ( 2756 PWs) bands (ev): -9.4239 -9.4239 -9.3177 -9.3177 -8.7152 -8.7152 -8.6395 -8.6395 3.4127 3.4127 3.4344 3.4344 3.7271 3.7271 3.8453 3.8453 4.8055 4.8055 5.2434 5.2434 5.4817 5.4817 5.7341 5.7341 6.0756 6.0756 6.0921 6.0921 6.4001 6.4001 6.7590 6.7590 11.5394 11.5394 11.7198 11.7198 11.8300 11.8300 12.0620 12.0620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2743 PWs) bands (ev): -10.1455 -10.1455 -8.9776 -8.9776 -8.9410 -8.9410 -8.1297 -8.1297 2.3929 2.3929 2.8747 2.8747 3.0654 3.0654 3.8375 3.8375 4.2429 4.2429 5.0282 5.0282 5.4880 5.4880 5.8147 5.8147 6.4485 6.4485 7.1345 7.1345 7.3450 7.3450 7.3889 7.3889 11.6158 11.6158 11.8869 11.8869 12.1740 12.1740 12.3071 12.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1386 ( 2741 PWs) bands (ev): -10.0447 -10.0447 -9.0803 -9.0803 -8.8982 -8.8982 -8.2201 -8.2201 2.6686 2.6686 3.0692 3.0692 3.1051 3.1051 3.9649 3.9649 4.2098 4.2098 4.5831 4.5831 5.7359 5.7359 5.9692 5.9692 6.5210 6.5210 6.6125 6.6125 7.0166 7.0166 7.3280 7.3280 11.6387 11.6387 11.9684 11.9684 12.1619 12.1619 12.2334 12.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2772 ( 2747 PWs) bands (ev): -9.7695 -9.7695 -9.4030 -9.4030 -8.7040 -8.7040 -8.4455 -8.4455 3.2259 3.2259 3.2976 3.2976 3.3431 3.3431 3.9416 3.9416 4.1887 4.1887 4.7928 4.7928 5.1921 5.1921 5.7722 5.7722 6.1966 6.1966 6.2736 6.2736 6.9894 6.9894 7.2154 7.2154 11.7066 11.7066 11.8618 11.8618 12.1904 12.1904 12.2944 12.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2744 PWs) bands (ev): -9.8167 -9.8167 -8.9809 -8.9809 -8.9117 -8.9117 -8.3641 -8.3641 2.7739 2.7739 3.0954 3.0954 3.4209 3.4209 3.6690 3.6690 4.6744 4.6744 4.8830 4.8830 5.2245 5.2245 5.4092 5.4092 6.3559 6.3559 7.0277 7.0277 7.2476 7.2476 7.3826 7.3826 11.8407 11.8407 11.9522 11.9522 12.1606 12.1606 12.3227 12.3227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1386 ( 2741 PWs) bands (ev): -9.7443 -9.7443 -9.0636 -9.0636 -8.8711 -8.8711 -8.4218 -8.4218 2.9805 2.9805 3.1987 3.1987 3.3786 3.3786 3.7913 3.7913 4.5329 4.5329 5.0017 5.0017 5.1463 5.1463 5.6635 5.6635 6.4670 6.4670 6.6626 6.6626 6.9320 6.9320 7.1953 7.1953 11.8040 11.8040 11.9951 11.9951 12.1367 12.1367 12.2735 12.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2772 ( 2735 PWs) bands (ev): -9.5481 -9.5481 -9.2868 -9.2868 -8.7429 -8.7429 -8.5670 -8.5670 3.2556 3.2556 3.3181 3.3181 3.5110 3.5110 3.9587 3.9587 4.4760 4.4760 5.2921 5.2921 5.4289 5.4289 5.6204 5.6204 5.8407 5.8407 6.2386 6.2386 6.7146 6.7146 7.0107 7.0107 11.7223 11.7223 11.9202 11.9202 12.0653 12.0653 12.3720 12.3720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2731 PWs) bands (ev): -9.4227 -9.4227 -9.1161 -9.1161 -8.8133 -8.8133 -8.6194 -8.6194 3.0777 3.0777 3.1578 3.1578 3.7185 3.7185 4.0190 4.0190 4.1180 4.1180 4.7339 4.7339 5.4348 5.4348 5.9966 5.9966 6.0266 6.0266 6.6958 6.6958 7.1443 7.1443 7.2787 7.2787 11.6817 11.6817 11.7403 11.7403 12.3538 12.3538 12.3656 12.3656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1386 ( 2748 PWs) bands (ev): -9.3987 -9.3987 -9.1522 -9.1522 -8.7933 -8.7933 -8.6370 -8.6370 3.1716 3.1716 3.2790 3.2790 3.7764 3.7764 3.8502 3.8502 4.3643 4.3643 4.6068 4.6068 5.6664 5.6664 5.9755 5.9755 6.1299 6.1299 6.5471 6.5471 6.8639 6.8639 7.0335 7.0335 11.6853 11.6853 11.7925 11.7925 12.2039 12.2039 12.3002 12.3002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2772 ( 2751 PWs) bands (ev): -9.3328 -9.3328 -9.2359 -9.2359 -8.7473 -8.7473 -8.6807 -8.6807 3.3357 3.3357 3.5147 3.5147 3.6262 3.6262 3.8876 3.8876 4.6221 4.6221 4.7584 4.7584 5.8703 5.8703 5.9566 5.9566 6.1094 6.1094 6.3278 6.3278 6.3519 6.3519 6.7113 6.7113 11.7208 11.7208 11.7863 11.7863 11.9886 11.9886 12.2009 12.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2743 PWs) bands (ev): -9.5178 -9.5178 -8.9349 -8.9349 -8.8978 -8.8978 -8.5477 -8.5477 2.9514 2.9514 3.2969 3.2969 3.4830 3.4830 3.5951 3.5951 3.6973 3.6973 5.2432 5.2432 5.5065 5.5065 5.7562 5.7562 6.3484 6.3484 7.1429 7.1429 7.3077 7.3077 7.3298 7.3298 11.8824 11.8824 12.1874 12.1874 12.1936 12.1936 12.3505 12.3505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1386 ( 2741 PWs) bands (ev): -9.4658 -9.4658 -8.9866 -8.9866 -8.8763 -8.8763 -8.5846 -8.5846 2.9756 2.9756 3.4199 3.4199 3.4531 3.4531 3.7960 3.7960 3.8989 3.8989 5.1638 5.1638 5.3100 5.3100 5.8662 5.8662 6.4776 6.4776 6.7038 6.7038 7.0824 7.0824 7.2512 7.2512 11.8748 11.8748 12.0401 12.0401 12.2649 12.2649 12.4056 12.4056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2772 ( 2725 PWs) bands (ev): -9.3254 -9.3254 -9.1421 -9.1421 -8.7911 -8.7911 -8.6788 -8.6788 3.0857 3.0857 3.2458 3.2458 3.8180 3.8180 4.0366 4.0366 4.5766 4.5766 5.0090 5.0090 5.0276 5.0276 5.6421 5.6421 6.1910 6.1910 6.6679 6.6679 6.7787 6.7787 6.9277 6.9277 11.8345 11.8345 11.8576 11.8576 12.4030 12.4030 12.4609 12.4609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2728 PWs) bands (ev): -9.1815 -9.1815 -8.9609 -8.9609 -8.8687 -8.8687 -8.7389 -8.7389 2.6395 2.6395 2.8533 2.8533 3.8302 3.8302 3.8711 3.8711 4.1902 4.1902 4.7873 4.7873 5.8136 5.8136 6.3013 6.3013 6.6182 6.6182 6.8754 6.8754 7.0966 7.0966 7.1970 7.1970 11.9368 11.9368 12.0621 12.0621 12.1999 12.1999 12.3309 12.3309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1386 ( 2730 PWs) bands (ev): -9.1651 -9.1651 -8.9920 -8.9920 -8.8492 -8.8492 -8.7489 -8.7489 2.7556 2.7556 2.9665 2.9665 3.9723 3.9723 4.0170 4.0170 4.1232 4.1232 4.6033 4.6033 5.8010 5.8010 6.3456 6.3456 6.5447 6.5447 6.6704 6.6704 6.8397 6.8397 7.1846 7.1846 11.9433 11.9433 12.0286 12.0286 12.2430 12.2430 12.3855 12.3855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2772 ( 2738 PWs) bands (ev): -9.1202 -9.1202 -9.0534 -9.0534 -8.8155 -8.8155 -8.7744 -8.7744 3.0343 3.0343 3.1805 3.1805 3.8286 3.8286 4.0970 4.0970 4.4041 4.4041 4.5957 4.5957 5.6190 5.6190 5.9239 5.9239 6.4239 6.4239 6.5044 6.5044 6.8408 6.8408 6.9835 6.9835 11.9282 11.9282 12.0033 12.0033 12.3043 12.3043 12.4464 12.4464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2723 PWs) bands (ev): -8.9502 -8.9502 -8.8972 -8.8972 -8.8700 -8.8700 -8.8436 -8.8436 2.1743 2.1743 2.2539 2.2539 4.3617 4.3617 4.4439 4.4439 4.4635 4.4635 4.7608 4.7608 6.0392 6.0392 6.4495 6.4495 6.4792 6.4792 6.7640 6.7640 7.0944 7.0944 7.2817 7.2817 12.0922 12.0922 12.1325 12.1325 12.2878 12.2878 12.4495 12.4495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1386 ( 2733 PWs) bands (ev): -8.9470 -8.9470 -8.9058 -8.9058 -8.8650 -8.8650 -8.8453 -8.8453 2.3543 2.3543 2.4331 2.4331 4.2258 4.2258 4.3452 4.3452 4.5604 4.5604 4.7508 4.7508 5.8936 5.8936 6.3113 6.3113 6.3715 6.3715 6.4404 6.4404 7.2305 7.2305 7.3935 7.3935 12.1070 12.1070 12.1301 12.1301 12.3871 12.3871 12.5158 12.5158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2772 ( 2748 PWs) bands (ev): -8.9379 -8.9379 -8.9214 -8.9214 -8.8571 -8.8571 -8.8501 -8.8501 2.8211 2.8211 2.8909 2.8909 3.6951 3.6951 3.7924 3.7924 4.9702 4.9702 5.1695 5.1695 5.4953 5.4953 5.8024 5.8024 6.2050 6.2050 6.2366 6.2366 7.3820 7.3820 7.4451 7.4451 12.1266 12.1266 12.1305 12.1305 12.5523 12.5523 12.6022 12.6022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7471 ev ! total energy = -149.85881275 Ry Harris-Foulkes estimate = -149.85881276 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.49944122 Ry hartree contribution = 39.71008531 Ry xc contribution = -43.13730409 Ry ewald contribution = -114.93215275 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 32 iterations Writing output data file ZrO2.save init_run : 0.67s CPU 0.74s WALL ( 1 calls) electrons : 57.88s CPU 59.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.61s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 52.46s CPU 53.91s WALL ( 32 calls) sum_band : 5.08s CPU 5.22s WALL ( 32 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 33 calls) v_h : 0.01s CPU 0.01s WALL ( 33 calls) v_xc : 0.07s CPU 0.07s WALL ( 33 calls) newd : 0.16s CPU 0.16s WALL ( 33 calls) mix_rho : 0.07s CPU 0.07s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 1950 calls) cegterg : 51.49s CPU 52.67s WALL ( 960 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.28s WALL ( 960 calls) addusdens : 0.08s CPU 0.09s WALL ( 32 calls) Called by *egterg: h_psi : 27.83s CPU 28.53s WALL ( 4529 calls) s_psi : 0.70s CPU 0.73s WALL ( 4529 calls) g_psi : 0.08s CPU 0.08s WALL ( 3539 calls) cdiaghg : 18.55s CPU 18.93s WALL ( 4499 calls) cegterg:over : 1.68s CPU 1.72s WALL ( 3539 calls) cegterg:upda : 1.24s CPU 1.23s WALL ( 3539 calls) cegterg:last : 0.69s CPU 0.67s WALL ( 1166 calls) cdiaghg:chol : 1.06s CPU 1.01s WALL ( 4499 calls) cdiaghg:inve : 0.49s CPU 0.52s WALL ( 4499 calls) cdiaghg:para : 1.07s CPU 1.13s WALL ( 8998 calls) Called by h_psi: h_psi:vloc : 24.84s CPU 25.57s WALL ( 4529 calls) h_psi:vnl : 2.94s CPU 2.91s WALL ( 4529 calls) add_vuspsi : 1.15s CPU 1.17s WALL ( 4529 calls) General routines calbec : 2.25s CPU 2.23s WALL ( 5489 calls) fft : 0.18s CPU 0.17s WALL ( 1007 calls) ffts : 0.02s CPU 0.03s WALL ( 260 calls) fftw : 26.79s CPU 27.58s WALL ( 576884 calls) interpolate : 0.07s CPU 0.07s WALL ( 260 calls) Parallel routines fft_scatter : 14.01s CPU 14.41s WALL ( 578151 calls) PWSCF : 0m59.89s CPU 1m 2.62s WALL This run was terminated on: 20:58:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=