Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:14 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 32 20 6 1216 586 94 Max 33 21 7 1223 601 98 Sum 1185 725 221 43959 21311 3451 bravais-lattice index = 14 lattice parameter (alat) = 6.7616 a.u. unit-cell volume = 446.0101 (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)= 6.761629 celldm(2)= 1.000000 celldm(3)= 1.442749 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 1.442749 ) 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 0.693121 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 ) ( 0.7213745 ) 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 0.1386243), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2772485), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1386243), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2772485), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1386243), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2772485), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1386243), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2772485), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1386243), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2772485), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1386243), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2772485), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1386243), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2772485), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1386243), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2772485), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1386243), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2772485), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1386243), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2772485), 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: 43959 G-vectors FFT dimensions: ( 40, 40, 60) Smooth grid: 21311 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 40) NL pseudopotentials 0.10 Mb ( 78, 88) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1223) G-vector shells 0.00 Mb ( 593) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 156, 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 2.3 secs per-process dynamical memory: 12.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 3.8 secs total energy = -147.23132517 Ry Harris-Foulkes estimate = -149.11130411 Ry estimated scf accuracy < 2.49557981 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-03, avg # of iterations = 4.8 total cpu time spent up to now is 6.2 secs total energy = -147.17666138 Ry Harris-Foulkes estimate = -149.49318719 Ry estimated scf accuracy < 5.57347667 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-03, avg # of iterations = 2.2 total cpu time spent up to now is 7.4 secs total energy = -147.71578666 Ry Harris-Foulkes estimate = -147.87874323 Ry estimated scf accuracy < 0.44581344 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 4.5 total cpu time spent up to now is 9.7 secs total energy = -148.36933327 Ry Harris-Foulkes estimate = -148.58545652 Ry estimated scf accuracy < 0.67556933 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 1.0 total cpu time spent up to now is 10.7 secs total energy = -148.40063549 Ry Harris-Foulkes estimate = -148.39347418 Ry estimated scf accuracy < 0.23305635 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.7 secs total energy = -148.32962416 Ry Harris-Foulkes estimate = -148.40536323 Ry estimated scf accuracy < 0.24784764 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.7 secs total energy = -148.36382159 Ry Harris-Foulkes estimate = -148.34758947 Ry estimated scf accuracy < 0.07055103 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 4.7 total cpu time spent up to now is 14.9 secs total energy = -148.45425604 Ry Harris-Foulkes estimate = -148.40755130 Ry estimated scf accuracy < 0.01091247 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.8 total cpu time spent up to now is 17.4 secs total energy = -148.20554472 Ry Harris-Foulkes estimate = -148.50480696 Ry estimated scf accuracy < 0.36369278 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 8.4 total cpu time spent up to now is 21.2 secs total energy = -148.50661283 Ry Harris-Foulkes estimate = -148.93178123 Ry estimated scf accuracy < 2.33591081 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.7 total cpu time spent up to now is 23.7 secs total energy = -148.48664084 Ry Harris-Foulkes estimate = -148.57976591 Ry estimated scf accuracy < 0.73744021 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.6 total cpu time spent up to now is 26.0 secs total energy = -148.35117766 Ry Harris-Foulkes estimate = -148.49716024 Ry estimated scf accuracy < 0.37809230 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 4.7 total cpu time spent up to now is 28.5 secs total energy = -148.41747443 Ry Harris-Foulkes estimate = -148.41028761 Ry estimated scf accuracy < 0.01346835 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -148.40100814 Ry Harris-Foulkes estimate = -148.41920418 Ry estimated scf accuracy < 0.03744012 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 3.6 total cpu time spent up to now is 31.7 secs total energy = -148.40545742 Ry Harris-Foulkes estimate = -148.40721422 Ry estimated scf accuracy < 0.00563840 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 5.0 total cpu time spent up to now is 34.2 secs total energy = -148.41629708 Ry Harris-Foulkes estimate = -148.43462568 Ry estimated scf accuracy < 0.12178323 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 2.6 total cpu time spent up to now is 35.5 secs total energy = -148.38711725 Ry Harris-Foulkes estimate = -148.41758411 Ry estimated scf accuracy < 0.07281078 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 4.7 total cpu time spent up to now is 38.0 secs total energy = -148.40527282 Ry Harris-Foulkes estimate = -148.40574544 Ry estimated scf accuracy < 0.00144993 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-06, avg # of iterations = 1.0 total cpu time spent up to now is 39.0 secs total energy = -148.40519213 Ry Harris-Foulkes estimate = -148.40533457 Ry estimated scf accuracy < 0.00046356 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 3.3 total cpu time spent up to now is 40.4 secs total energy = -148.40524840 Ry Harris-Foulkes estimate = -148.40528072 Ry estimated scf accuracy < 0.00006236 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 5.3 total cpu time spent up to now is 42.8 secs total energy = -148.40534385 Ry Harris-Foulkes estimate = -148.40531861 Ry estimated scf accuracy < 0.00002880 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 44.4 secs total energy = -148.40529148 Ry Harris-Foulkes estimate = -148.40535220 Ry estimated scf accuracy < 0.00013062 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 4.2 total cpu time spent up to now is 46.4 secs total energy = -148.40531045 Ry Harris-Foulkes estimate = -148.40531084 Ry estimated scf accuracy < 0.00000089 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.8 total cpu time spent up to now is 48.5 secs total energy = -148.40531094 Ry Harris-Foulkes estimate = -148.40531095 Ry estimated scf accuracy < 0.00000011 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-10, avg # of iterations = 4.2 total cpu time spent up to now is 50.4 secs total energy = -148.40531095 Ry Harris-Foulkes estimate = -148.40531100 Ry estimated scf accuracy < 0.00000010 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 2.8 total cpu time spent up to now is 51.7 secs total energy = -148.40531095 Ry Harris-Foulkes estimate = -148.40531096 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-11, avg # of iterations = 3.2 total cpu time spent up to now is 53.5 secs total energy = -148.40531095 Ry Harris-Foulkes estimate = -148.40531096 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-11, avg # of iterations = 2.2 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2685 PWs) bands (ev): -10.4700 -10.4700 -10.0515 -10.0515 -9.5366 -9.5366 -9.3846 -9.3846 3.0059 3.0059 4.6758 4.6758 5.7140 5.7140 5.7950 5.7950 6.3973 6.3973 6.4372 6.4372 6.5272 6.5272 6.8354 6.8354 6.9523 6.9523 7.3052 7.3052 7.8921 7.8921 8.0589 8.0589 10.6501 10.6501 11.4846 11.4846 12.5627 12.5627 12.8151 12.8151 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 ( 2650 PWs) bands (ev): -10.3879 -10.3879 -9.9909 -9.9909 -9.6364 -9.6364 -9.4491 -9.4491 3.2281 3.2281 4.9393 4.9393 5.7081 5.7081 5.7763 5.7763 5.8931 5.8931 6.1973 6.1973 6.2133 6.2133 7.1097 7.1097 7.1899 7.1899 7.2069 7.2069 7.8798 7.8798 8.0338 8.0338 11.1288 11.1288 11.5771 11.5771 12.4475 12.4475 12.9533 12.9533 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 ( 2642 PWs) bands (ev): -10.1678 -10.1678 -9.8825 -9.8825 -9.8285 -9.8285 -9.6206 -9.6206 3.8662 3.8662 4.8232 4.8232 5.6402 5.6402 5.7140 5.7140 5.7458 5.7458 5.9925 5.9925 6.0044 6.0044 6.5287 6.5287 7.4321 7.4321 7.4966 7.4966 7.8576 7.8576 7.9456 7.9456 11.8284 11.8284 12.1596 12.1596 12.2512 12.2512 13.2424 13.2424 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 ( 2671 PWs) bands (ev): -10.2947 -10.2947 -9.9383 -9.9383 -9.3081 -9.3081 -9.2024 -9.2024 2.8683 2.8683 4.0434 4.0434 5.4065 5.4065 5.5212 5.5212 5.8945 5.8945 5.9270 5.9270 6.5096 6.5096 6.6395 6.6395 6.9562 6.9562 7.5205 7.5205 7.8532 7.8532 7.9205 7.9205 10.7552 10.7552 12.0034 12.0034 12.3372 12.3372 12.4144 12.4144 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 ( 2670 PWs) bands (ev): -10.2190 -10.2190 -9.8927 -9.8927 -9.3938 -9.3938 -9.2615 -9.2615 3.0873 3.0873 4.2602 4.2602 5.3937 5.3937 5.5103 5.5103 5.6531 5.6531 5.7966 5.7966 6.1433 6.1433 6.6883 6.6883 7.1202 7.1202 7.4578 7.4578 7.7848 7.7848 7.9221 7.9221 11.1880 11.1880 12.1969 12.1969 12.3624 12.3624 12.5188 12.5188 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 ( 2666 PWs) bands (ev): -10.0258 -10.0258 -9.8413 -9.8413 -9.5299 -9.5299 -9.4077 -9.4077 3.7012 3.7012 4.4755 4.4755 5.0790 5.0790 5.3755 5.3755 5.4727 5.4727 5.6418 5.6418 6.0305 6.0305 6.3172 6.3172 7.3386 7.3386 7.4895 7.4895 7.6628 7.6628 7.8831 7.8831 12.1017 12.1017 12.4376 12.4376 12.5786 12.5786 12.6652 12.6652 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 ( 2665 PWs) bands (ev): -10.0297 -10.0297 -9.8498 -9.8498 -8.5594 -8.5594 -8.5301 -8.5301 2.6143 2.6143 3.1046 3.1046 4.5387 4.5387 4.8139 4.8139 4.8851 4.8851 5.0564 5.0564 5.9682 5.9682 6.1618 6.1618 6.9928 6.9928 7.1237 7.1237 7.4130 7.4130 7.7654 7.7654 11.1147 11.1147 12.3843 12.3843 12.5710 12.5710 13.6607 13.6607 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 ( 2670 PWs) bands (ev): -9.9872 -9.9872 -9.8342 -9.8342 -8.6149 -8.6149 -8.5596 -8.5596 2.8124 2.8124 3.2617 3.2617 4.6061 4.6061 4.7869 4.7869 4.8434 4.8434 4.9988 4.9988 5.9631 5.9631 6.0603 6.0603 6.6756 6.6756 7.1731 7.1731 7.2348 7.2348 7.7738 7.7738 11.4447 11.4447 12.4686 12.4686 12.6958 12.6958 13.7249 13.7251 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 ( 2668 PWs) bands (ev): -9.9001 -9.9001 -9.8200 -9.8200 -8.7002 -8.7002 -8.6189 -8.6189 3.2702 3.2702 3.5175 3.5175 4.6381 4.6381 4.7389 4.7389 4.8098 4.8098 4.9180 4.9180 5.6979 5.6979 5.9214 5.9214 6.4353 6.4353 6.7453 6.7453 7.3809 7.3809 7.7800 7.7800 12.0518 12.0518 12.4738 12.4738 12.9976 12.9976 13.5113 13.5113 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 ( 2654 PWs) bands (ev): -9.8915 -9.8915 -9.8398 -9.8398 -7.7739 -7.7739 -7.7404 -7.7404 2.6041 2.6041 2.6511 2.6511 3.2563 3.2563 3.2861 3.2861 4.4231 4.4231 4.4947 4.4947 5.5711 5.5711 5.6891 5.6891 6.9397 6.9397 7.0370 7.0370 7.3550 7.3550 7.5803 7.5803 11.8488 11.8488 12.5626 12.5626 12.9573 12.9573 13.4597 13.4597 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 ( 2666 PWs) bands (ev): -9.8745 -9.8745 -9.8307 -9.8307 -7.8030 -7.8030 -7.7665 -7.7665 2.6401 2.6401 2.8402 2.8402 3.2761 3.2761 3.4821 3.4821 4.3904 4.3904 4.4558 4.4558 5.5940 5.5940 5.7124 5.7124 6.5478 6.5478 6.7222 6.7222 7.4119 7.4119 7.6093 7.6093 11.9777 11.9777 12.5070 12.5070 13.0750 13.0750 13.5099 13.5099 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 ( 2669 PWs) bands (ev): -9.8435 -9.8435 -9.8182 -9.8182 -7.8504 -7.8504 -7.8093 -7.8093 2.7064 2.7064 3.0255 3.0255 3.5813 3.5813 3.8674 3.8674 4.3389 4.3389 4.3965 4.3965 5.4909 5.4909 5.6260 5.6260 6.0675 6.0675 6.1536 6.1536 7.5027 7.5027 7.6527 7.6527 12.1737 12.1737 12.3508 12.3508 13.3282 13.3282 13.5439 13.5439 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 ( 2667 PWs) bands (ev): -10.0727 -10.0727 -9.7306 -9.7306 -9.1730 -9.1730 -9.0669 -9.0669 2.7399 2.7399 3.6603 3.6603 4.6814 4.6814 4.9267 4.9267 5.5592 5.5592 6.0978 6.0978 6.1946 6.1946 6.5250 6.5250 7.2840 7.2840 7.3915 7.3915 7.8843 7.8843 7.9904 7.9904 10.6497 10.6497 11.8845 11.8845 12.2444 12.2444 13.1066 13.1066 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 ( 2674 PWs) bands (ev): -9.9949 -9.9949 -9.6711 -9.6711 -9.2712 -9.2712 -9.1312 -9.1312 2.9613 2.9613 3.9047 3.9047 4.7061 4.7061 4.8934 4.8934 5.3307 5.3307 5.6723 5.6723 6.3728 6.3728 6.4557 6.4557 7.2864 7.2864 7.4557 7.4557 7.5963 7.5963 7.9984 7.9984 11.0699 11.0699 12.0350 12.0350 12.4297 12.4297 13.1566 13.2369 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 ( 2670 PWs) bands (ev): -9.7851 -9.7851 -9.5227 -9.5227 -9.4985 -9.4985 -9.3028 -9.3028 3.5868 3.5868 4.4766 4.4766 4.5208 4.5208 4.7793 4.7793 4.8196 4.8196 5.2342 5.2342 6.3389 6.3389 6.3690 6.3690 7.2887 7.2887 7.3644 7.3644 7.6305 7.6305 7.8017 7.8017 11.8770 11.8770 12.2673 12.2673 12.8735 12.8735 13.1972 13.1973 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 ( 2665 PWs) bands (ev): -9.7238 -9.7238 -9.5393 -9.5393 -8.5117 -8.5117 -8.4899 -8.4899 2.4941 2.4941 2.9491 2.9491 3.7694 3.7694 3.9973 3.9973 4.7043 4.7043 5.0047 5.0047 6.1717 6.1717 6.3524 6.3524 6.7541 6.7541 6.9661 6.9661 7.7939 7.7939 7.8326 7.8326 10.9226 10.9226 12.1247 12.1247 12.5641 12.5641 13.6291 13.6295 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 ( 2662 PWs) bands (ev): -9.6743 -9.6743 -9.5146 -9.5146 -8.5776 -8.5776 -8.5273 -8.5273 2.7038 2.7038 3.1520 3.1520 3.8083 3.8083 4.0001 4.0001 4.6740 4.6740 4.9557 4.9557 5.8202 5.8202 6.3224 6.3224 6.7758 6.7758 6.9492 6.9492 7.5448 7.5448 7.7636 7.7636 11.2552 11.2552 12.1869 12.1869 12.7134 12.7134 13.6888 13.6888 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 ( 2675 PWs) bands (ev): -9.5691 -9.5691 -9.4839 -9.4839 -8.6809 -8.6809 -8.6065 -8.6065 3.2227 3.2227 3.5160 3.5160 3.8873 3.8873 3.9993 3.9993 4.5078 4.5078 4.7434 4.7434 5.4771 5.4771 6.0084 6.0084 6.8175 6.8175 6.8556 6.8556 7.4379 7.4379 7.5638 7.5638 11.8115 11.8115 12.1660 12.1660 13.0747 13.0747 13.5898 13.5898 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 ( 2640 PWs) bands (ev): -9.5632 -9.5632 -9.5106 -9.5106 -7.7464 -7.7464 -7.7171 -7.7171 2.4535 2.4535 2.6079 2.6079 2.9454 2.9454 3.2493 3.2493 3.5578 3.5578 3.7128 3.7128 6.1841 6.1841 6.2329 6.2329 6.4887 6.4887 6.5187 6.5187 7.7179 7.7179 7.7645 7.7645 11.6308 11.6308 12.1660 12.1660 13.1028 13.1028 13.4456 13.4456 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 ( 2653 PWs) bands (ev): -9.5434 -9.5434 -9.4980 -9.4980 -7.7799 -7.7799 -7.7474 -7.7474 2.5670 2.5670 2.7751 2.7751 3.0268 3.0268 3.2926 3.2926 3.6186 3.6186 3.7827 3.7827 5.7509 5.7509 5.9626 5.9626 6.5744 6.5744 6.6177 6.6177 7.5604 7.5604 7.6364 7.6364 11.7392 11.7392 12.1461 12.1461 13.1800 13.1800 13.5143 13.5143 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 ( 2669 PWs) bands (ev): -9.5079 -9.5079 -9.4791 -9.4791 -7.8347 -7.8347 -7.7973 -7.7973 2.6974 2.6974 2.9795 2.9795 3.2875 3.2875 3.3806 3.3806 3.8687 3.8687 4.0869 4.0869 5.0414 5.0414 5.2705 5.2705 6.6379 6.6379 6.6548 6.6548 7.4143 7.4143 7.4808 7.4808 11.8784 11.8784 12.0316 12.0316 13.3704 13.3704 13.5730 13.5730 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 ( 2653 PWs) bands (ev): -9.0682 -9.0682 -8.9033 -8.9033 -8.2653 -8.2653 -8.2396 -8.2396 2.2542 2.2542 2.5251 2.5251 2.9575 2.9575 2.9729 2.9729 3.8365 3.8365 4.8375 4.8375 5.0557 5.0557 6.1498 6.1498 6.6055 6.6055 7.3104 7.3104 7.3714 7.3714 7.5968 7.5968 11.0488 11.0488 12.4270 12.4270 12.9321 12.9321 13.9496 13.9497 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 ( 2658 PWs) bands (ev): -9.0019 -9.0019 -8.8472 -8.8472 -8.3558 -8.3558 -8.3050 -8.3050 2.4575 2.4575 2.7178 2.7178 2.9832 2.9832 3.1027 3.1027 3.7807 3.7807 4.8560 4.8560 4.9320 4.9320 6.1654 6.1654 6.2652 6.2652 7.1603 7.1603 7.2876 7.2876 7.3917 7.3917 11.3172 11.3172 12.2873 12.2873 13.1680 13.1680 14.0106 14.0106 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 ( 2664 PWs) bands (ev): -8.8227 -8.8227 -8.7022 -8.7022 -8.5608 -8.5608 -8.4777 -8.4777 2.8671 2.8671 2.9999 2.9999 3.0946 3.0946 3.5488 3.5488 3.6131 3.6131 4.3504 4.3504 5.1104 5.1104 5.6025 5.6025 6.2769 6.2769 6.5877 6.5877 7.2584 7.2584 7.2886 7.2886 11.6991 11.6991 12.0026 12.0026 13.6648 13.6648 14.0351 14.0352 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 ( 2656 PWs) bands (ev): -8.7508 -8.7508 -8.7010 -8.7010 -7.6522 -7.6522 -7.6343 -7.6343 2.1206 2.1206 2.1944 2.1944 2.4547 2.4547 2.5742 2.5742 2.8788 2.8788 3.2468 3.2468 5.0245 5.0245 5.3005 5.3005 6.8732 6.8732 7.1015 7.1015 7.3721 7.3721 7.4393 7.4393 11.7399 11.7399 12.3546 12.3546 13.7177 13.7177 14.2173 14.2173 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 ( 2658 PWs) bands (ev): -8.7172 -8.7172 -8.6725 -8.6725 -7.7032 -7.7032 -7.6818 -7.6818 2.2292 2.2292 2.3011 2.3011 2.5136 2.5136 2.7375 2.7375 2.9505 2.9505 3.3696 3.3696 4.9214 4.9214 5.2157 5.2157 6.4683 6.4683 6.7452 6.7452 7.3689 7.3689 7.4166 7.4166 11.7638 11.7638 12.1778 12.1778 13.8514 13.8514 14.2661 14.2661 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 ( 2654 PWs) bands (ev): -8.6541 -8.6541 -8.6217 -8.6217 -7.7920 -7.7920 -7.7651 -7.7651 2.3920 2.3920 2.4376 2.4376 2.6206 2.6206 2.7914 2.7914 3.5336 3.5336 3.8286 3.8286 4.5047 4.5047 4.7817 4.7817 5.9978 5.9978 6.1621 6.1621 7.3420 7.3420 7.3667 7.3667 11.7466 11.7466 11.8681 11.8681 14.0783 14.0783 14.2742 14.2742 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 ( 2658 PWs) bands (ev): -8.0995 -8.0995 -8.0774 -8.0774 -7.4105 -7.4105 -7.4011 -7.4011 1.7265 1.7265 1.7575 1.7575 2.0136 2.0136 2.2818 2.2818 2.4822 2.4822 2.9231 2.9231 3.9513 3.9513 4.1942 4.1942 6.6606 6.6606 6.7218 6.7218 7.6658 7.6658 7.6829 7.6829 12.3136 12.3136 12.6496 12.6496 14.4907 14.4907 15.0487 15.0488 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 ( 2648 PWs) bands (ev): -8.0464 -8.0464 -8.0255 -8.0255 -7.4832 -7.4832 -7.4736 -7.4736 1.7771 1.7771 1.8068 1.8068 2.1138 2.1138 2.2850 2.2850 2.7664 2.7664 3.1471 3.1471 3.9261 3.9261 4.2135 4.2135 6.1366 6.1366 6.2502 6.2502 7.6312 7.6312 7.6361 7.6361 12.1038 12.1038 12.2971 12.2971 14.6883 14.6883 15.0800 15.0803 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 ( 2667 PWs) bands (ev): -7.9092 -7.9092 -7.8911 -7.8911 -7.6507 -7.6507 -7.6416 -7.6416 1.8686 1.8686 1.8833 1.8833 2.2401 2.2401 2.2852 2.2852 3.4360 3.4360 3.8269 3.8269 3.8933 3.8933 4.3889 4.3889 5.0176 5.0176 5.1949 5.1949 7.5537 7.5537 7.5579 7.5579 11.7888 11.7888 11.8355 11.8355 14.9696 14.9696 15.1066 15.1069 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 8.7263 ev ! total energy = -148.40531095 Ry Harris-Foulkes estimate = -148.40531095 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.38321187 Ry hartree contribution = 41.18881575 Ry xc contribution = -44.08964893 Ry ewald contribution = -112.12126591 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file ZrO2.save init_run : 1.03s CPU 1.10s WALL ( 1 calls) electrons : 50.84s CPU 52.32s 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 : 46.10s CPU 47.42s WALL ( 28 calls) sum_band : 4.44s CPU 4.55s WALL ( 28 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 29 calls) v_h : 0.00s CPU 0.01s WALL ( 29 calls) v_xc : 0.06s CPU 0.06s WALL ( 29 calls) newd : 0.14s CPU 0.14s WALL ( 29 calls) mix_rho : 0.05s CPU 0.06s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1710 calls) cegterg : 45.17s CPU 46.25s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.24s WALL ( 840 calls) addusdens : 0.07s CPU 0.08s WALL ( 28 calls) Called by *egterg: h_psi : 23.78s CPU 25.03s WALL ( 3932 calls) s_psi : 0.72s CPU 0.68s WALL ( 3932 calls) g_psi : 0.08s CPU 0.08s WALL ( 3062 calls) cdiaghg : 17.23s CPU 16.65s WALL ( 3902 calls) cegterg:over : 1.40s CPU 1.52s WALL ( 3062 calls) cegterg:upda : 0.96s CPU 1.08s WALL ( 3062 calls) cegterg:last : 0.52s CPU 0.60s WALL ( 1030 calls) cdiaghg:chol : 0.91s CPU 0.88s WALL ( 3902 calls) cdiaghg:inve : 0.40s CPU 0.45s WALL ( 3902 calls) cdiaghg:para : 0.85s CPU 1.00s WALL ( 7804 calls) Called by h_psi: h_psi:vloc : 21.21s CPU 22.39s WALL ( 3932 calls) h_psi:vnl : 2.52s CPU 2.59s WALL ( 3932 calls) add_vuspsi : 1.02s CPU 1.06s WALL ( 3932 calls) General routines calbec : 1.88s CPU 1.96s WALL ( 4772 calls) fft : 0.17s CPU 0.15s WALL ( 883 calls) ffts : 0.03s CPU 0.03s WALL ( 228 calls) fftw : 22.88s CPU 24.12s WALL ( 509552 calls) interpolate : 0.07s CPU 0.07s WALL ( 228 calls) Parallel routines fft_scatter : 12.00s CPU 12.51s WALL ( 510663 calls) PWSCF : 53.14s CPU 56.54s WALL This run was terminated on: 20:58:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=