Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:30:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 17 5 2269 996 151 Max 30 18 6 2284 1011 165 Sum 1069 637 187 82025 36171 5705 bravais-lattice index = 14 lattice parameter (alat) = 6.9542 a.u. unit-cell volume = 832.6040 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 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)= 6.954192 celldm(2)= 1.000000 celldm(3)= 2.858696 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.858696 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.349810 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4293478 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4293478 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1166033), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1166033), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1166033), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1166033), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1166033), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1166033), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1166033), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1166033), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 82025 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 36171 G-vectors FFT dimensions: ( 32, 32, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 280, 76) NL pseudopotentials 0.47 Mb ( 140, 220) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2280) G-vector shells 0.01 Mb ( 1107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.30 Mb ( 280, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.51 Mb ( 220, 2, 76) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.98733, renormalised to 64.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.0 secs total energy = -371.26855049 Ry Harris-Foulkes estimate = -373.69481007 Ry estimated scf accuracy < 3.25139619 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.6 secs total energy = -371.96855264 Ry Harris-Foulkes estimate = -374.26231953 Ry estimated scf accuracy < 5.15925607 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 12.2 secs total energy = -372.43434736 Ry Harris-Foulkes estimate = -372.56483608 Ry estimated scf accuracy < 0.44721139 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.9 secs total energy = -373.02020653 Ry Harris-Foulkes estimate = -373.06238360 Ry estimated scf accuracy < 0.23821541 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.9 secs total energy = -372.99336141 Ry Harris-Foulkes estimate = -373.02366667 Ry estimated scf accuracy < 0.13521819 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.1 secs total energy = -373.00400057 Ry Harris-Foulkes estimate = -373.00389922 Ry estimated scf accuracy < 0.03573349 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 1.4 total cpu time spent up to now is 22.2 secs total energy = -373.00314899 Ry Harris-Foulkes estimate = -373.00479290 Ry estimated scf accuracy < 0.03540205 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 1.3 total cpu time spent up to now is 24.2 secs total energy = -372.99778538 Ry Harris-Foulkes estimate = -373.00361939 Ry estimated scf accuracy < 0.02837248 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-05, avg # of iterations = 2.3 total cpu time spent up to now is 26.4 secs total energy = -372.99697677 Ry Harris-Foulkes estimate = -372.99931959 Ry estimated scf accuracy < 0.01108823 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 3.6 total cpu time spent up to now is 29.2 secs total energy = -372.99887927 Ry Harris-Foulkes estimate = -372.99906491 Ry estimated scf accuracy < 0.00252645 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-06, avg # of iterations = 2.9 total cpu time spent up to now is 31.6 secs total energy = -372.99870798 Ry Harris-Foulkes estimate = -372.99898473 Ry estimated scf accuracy < 0.00221370 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.8 total cpu time spent up to now is 33.6 secs total energy = -372.99876908 Ry Harris-Foulkes estimate = -372.99877463 Ry estimated scf accuracy < 0.00173962 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 1.3 total cpu time spent up to now is 35.6 secs total energy = -372.99884338 Ry Harris-Foulkes estimate = -372.99879349 Ry estimated scf accuracy < 0.00170020 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 37.6 secs total energy = -372.99885757 Ry Harris-Foulkes estimate = -372.99886154 Ry estimated scf accuracy < 0.00172259 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.2 total cpu time spent up to now is 39.6 secs total energy = -372.99843179 Ry Harris-Foulkes estimate = -372.99886624 Ry estimated scf accuracy < 0.00168534 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.8 total cpu time spent up to now is 43.6 secs total energy = -372.99783557 Ry Harris-Foulkes estimate = -372.99917890 Ry estimated scf accuracy < 0.00391608 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.8 total cpu time spent up to now is 48.0 secs total energy = -372.99719914 Ry Harris-Foulkes estimate = -373.00124718 Ry estimated scf accuracy < 0.01116345 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 4.3 total cpu time spent up to now is 51.8 secs total energy = -372.99842828 Ry Harris-Foulkes estimate = -372.99848016 Ry estimated scf accuracy < 0.00082324 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.1 total cpu time spent up to now is 53.8 secs total energy = -372.99846141 Ry Harris-Foulkes estimate = -372.99846885 Ry estimated scf accuracy < 0.00081888 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.9 total cpu time spent up to now is 55.9 secs total energy = -372.99848313 Ry Harris-Foulkes estimate = -372.99848429 Ry estimated scf accuracy < 0.00087694 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.8 secs total energy = -372.99844611 Ry Harris-Foulkes estimate = -372.99849520 Ry estimated scf accuracy < 0.00094800 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.0 total cpu time spent up to now is 59.8 secs total energy = -372.99840305 Ry Harris-Foulkes estimate = -372.99845479 Ry estimated scf accuracy < 0.00083671 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 1.2 total cpu time spent up to now is 61.8 secs total energy = -372.99812944 Ry Harris-Foulkes estimate = -372.99842541 Ry estimated scf accuracy < 0.00071430 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.5 total cpu time spent up to now is 64.8 secs total energy = -372.99799077 Ry Harris-Foulkes estimate = -372.99839140 Ry estimated scf accuracy < 0.00078820 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 67.6 secs total energy = -372.99817647 Ry Harris-Foulkes estimate = -372.99822618 Ry estimated scf accuracy < 0.00007794 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.7 total cpu time spent up to now is 70.8 secs total energy = -372.99822330 Ry Harris-Foulkes estimate = -372.99822436 Ry estimated scf accuracy < 0.00003420 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 72.8 secs total energy = -372.99821825 Ry Harris-Foulkes estimate = -372.99822352 Ry estimated scf accuracy < 0.00003154 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 74.7 secs total energy = -372.99821834 Ry Harris-Foulkes estimate = -372.99821882 Ry estimated scf accuracy < 0.00001681 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 76.7 secs total energy = -372.99821001 Ry Harris-Foulkes estimate = -372.99821858 Ry estimated scf accuracy < 0.00001417 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.8 total cpu time spent up to now is 80.0 secs total energy = -372.99821581 Ry Harris-Foulkes estimate = -372.99821876 Ry estimated scf accuracy < 0.00001014 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 82.0 secs total energy = -372.99821465 Ry Harris-Foulkes estimate = -372.99821621 Ry estimated scf accuracy < 0.00000353 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 3.9 total cpu time spent up to now is 85.2 secs total energy = -372.99821643 Ry Harris-Foulkes estimate = -372.99821677 Ry estimated scf accuracy < 0.00000140 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 87.1 secs total energy = -372.99821623 Ry Harris-Foulkes estimate = -372.99821648 Ry estimated scf accuracy < 0.00000059 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-10, avg # of iterations = 3.4 total cpu time spent up to now is 90.2 secs total energy = -372.99821646 Ry Harris-Foulkes estimate = -372.99821648 Ry estimated scf accuracy < 0.00000009 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.6 total cpu time spent up to now is 92.2 secs total energy = -372.99821645 Ry Harris-Foulkes estimate = -372.99821646 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-11, avg # of iterations = 3.2 total cpu time spent up to now is 95.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4549 PWs) bands (ev): -31.7676 -31.7676 -31.7672 -31.7672 -12.9357 -12.9357 -12.8659 -12.8659 -11.7089 -11.7089 -11.6075 -11.6075 -11.2022 -11.2022 -11.2013 -11.2013 -9.6483 -9.6483 -9.0650 -9.0650 -8.7048 -8.7048 -8.3109 -8.3109 -7.7098 -7.7098 -7.6435 -7.6435 3.6301 3.6301 3.7907 3.7907 4.2847 4.2847 4.2954 4.2954 4.5568 4.5568 4.5639 4.5639 4.8282 4.8282 4.9264 4.9264 5.3856 5.3856 5.4160 5.4160 5.8098 5.8098 5.8273 5.8273 6.4756 6.4756 7.1105 7.1105 7.1713 7.1713 7.2778 7.2778 7.3369 7.3369 7.3753 7.3753 10.8444 10.8444 11.9927 11.9927 13.8320 13.8320 13.8468 13.8468 14.2027 14.2027 14.2210 14.2210 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1166 ( 4538 PWs) bands (ev): -31.7675 -31.7675 -31.7673 -31.7673 -12.9182 -12.9182 -12.8833 -12.8833 -11.6871 -11.6871 -11.6367 -11.6367 -11.2020 -11.2020 -11.2016 -11.2016 -9.5339 -9.5339 -9.2667 -9.2667 -8.5463 -8.5463 -8.3734 -8.3734 -7.6945 -7.6945 -7.6613 -7.6613 3.6917 3.6917 3.7737 3.7737 4.3390 4.3390 4.3493 4.3493 4.4706 4.4706 4.4795 4.4795 4.8084 4.8084 4.8545 4.8545 5.5058 5.5058 5.5326 5.5326 5.7129 5.7129 5.7337 5.7337 6.7002 6.7002 7.1327 7.1327 7.1590 7.1590 7.2161 7.2161 7.2509 7.2509 7.2984 7.2984 11.1139 11.1139 11.6759 11.6759 13.9228 13.9228 13.9382 13.9382 14.1081 14.1081 14.1253 14.1253 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4563 PWs) bands (ev): -31.7578 -31.7578 -31.7575 -31.7575 -12.9619 -12.9619 -12.9094 -12.9094 -11.8078 -11.8078 -11.7172 -11.7172 -11.3702 -11.3702 -11.3653 -11.3653 -9.3521 -9.3521 -8.7326 -8.7326 -8.6209 -8.6209 -8.1803 -8.1803 -7.8463 -7.8463 -7.7921 -7.7921 3.5182 3.5182 3.8057 3.8057 4.1712 4.1712 4.2623 4.2623 4.3610 4.3610 4.5218 4.5218 4.7488 4.7488 5.2366 5.2366 5.5450 5.5450 5.5785 5.5785 5.8337 5.8337 5.8928 5.8928 6.3841 6.3841 6.8726 6.8726 7.0016 7.0016 7.1674 7.1674 7.3187 7.3187 7.4250 7.4250 11.5571 11.5571 12.2006 12.2006 13.7906 13.7906 13.9848 13.9848 14.0764 14.0764 14.4245 14.4245 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4559 PWs) bands (ev): -31.7578 -31.7578 -31.7576 -31.7576 -12.9485 -12.9485 -12.9223 -12.9223 -11.7873 -11.7873 -11.7421 -11.7421 -11.3695 -11.3695 -11.3671 -11.3671 -9.2447 -9.2447 -8.9849 -8.9849 -8.4109 -8.4109 -8.2405 -8.2405 -7.8330 -7.8330 -7.8059 -7.8059 3.5823 3.5823 3.7247 3.7247 4.1965 4.1965 4.2421 4.2421 4.4268 4.4268 4.6025 4.6025 4.6722 4.6722 5.0740 5.0740 5.4367 5.4367 5.7423 5.7423 5.9308 5.9308 6.0877 6.0877 6.2545 6.2545 6.5658 6.5658 7.0965 7.0965 7.2461 7.2461 7.3280 7.3280 7.4194 7.4194 11.6966 11.6966 12.0154 12.0154 13.8300 13.8300 13.9200 13.9200 14.1605 14.1605 14.3345 14.3345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4533 PWs) bands (ev): -31.7357 -31.7357 -31.7354 -31.7354 -13.0985 -13.0985 -13.0785 -13.0785 -12.0049 -12.0049 -11.9424 -11.9424 -11.4734 -11.4734 -11.4312 -11.4312 -8.9935 -8.9935 -8.6162 -8.6162 -8.3752 -8.3752 -8.2003 -8.2003 -7.7899 -7.7899 -7.7271 -7.7271 2.9296 2.9296 3.4114 3.4114 4.1266 4.1266 4.3496 4.3496 4.4369 4.4369 4.9288 4.9288 4.9503 4.9503 5.0111 5.0111 5.2135 5.2135 5.7567 5.7567 6.1317 6.1317 6.1795 6.1795 6.4152 6.4152 6.6918 6.6918 6.8384 6.8384 7.0848 7.0848 7.2524 7.2524 7.4437 7.4437 12.6818 12.6818 12.8327 12.8327 13.6752 13.6752 13.7047 13.7047 14.5614 14.5614 14.8587 14.8587 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1166 ( 4555 PWs) bands (ev): -31.7357 -31.7357 -31.7355 -31.7355 -13.0933 -13.0933 -13.0833 -13.0833 -11.9894 -11.9894 -11.9581 -11.9581 -11.4647 -11.4647 -11.4438 -11.4438 -8.9106 -8.9106 -8.7298 -8.7298 -8.3154 -8.3154 -8.2356 -8.2356 -7.7694 -7.7694 -7.7384 -7.7384 3.0182 3.0182 3.2443 3.2443 4.2348 4.2348 4.3244 4.3244 4.5117 4.5117 4.7201 4.7201 5.0326 5.0326 5.2045 5.2045 5.5057 5.5057 5.5202 5.5202 5.8122 5.8122 5.9171 5.9171 6.6546 6.6546 6.8939 6.8939 6.9240 6.9240 7.1079 7.1079 7.1607 7.1607 7.3464 7.3464 12.7223 12.7223 12.7989 12.7989 13.6525 13.6525 13.6640 13.6640 14.6331 14.6331 14.7814 14.7814 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4523 PWs) bands (ev): -31.7179 -31.7179 -31.7176 -31.7176 -13.2737 -13.2737 -13.2637 -13.2637 -12.0736 -12.0736 -12.0268 -12.0268 -11.4632 -11.4632 -11.4074 -11.4074 -8.9388 -8.9388 -8.6251 -8.6251 -8.5048 -8.5048 -8.3851 -8.3851 -7.4399 -7.4399 -7.3509 -7.3509 2.4458 2.4458 3.0534 3.0534 3.9767 3.9767 4.4187 4.4187 4.7534 4.7534 4.8166 4.8166 4.8620 4.8620 5.2320 5.2320 5.5718 5.5718 5.6868 5.6868 6.0808 6.0808 6.1880 6.1880 6.3831 6.3831 6.6309 6.6309 7.0490 7.0490 7.1771 7.1771 7.3152 7.3152 7.3615 7.3615 12.7711 12.7711 13.5283 13.5283 13.5679 13.5679 14.2242 14.2242 14.8906 14.8906 15.0708 15.0708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1166 ( 4516 PWs) bands (ev): -31.7178 -31.7178 -31.7177 -31.7177 -13.2711 -13.2711 -13.2660 -13.2660 -12.0617 -12.0617 -12.0383 -12.0383 -11.4510 -11.4510 -11.4232 -11.4232 -8.8718 -8.8718 -8.7240 -8.7240 -8.4553 -8.4553 -8.4013 -8.4013 -7.4174 -7.4174 -7.3727 -7.3727 2.5510 2.5510 2.8293 2.8293 4.3163 4.3163 4.4850 4.4850 4.6467 4.6467 4.7430 4.7430 4.8685 4.8685 5.1006 5.1006 5.4924 5.4924 5.8440 5.8440 5.8799 5.8799 6.1556 6.1556 6.5667 6.5667 6.8052 6.8052 6.9797 6.9797 6.9978 6.9978 7.3392 7.3392 7.3771 7.3771 12.8762 12.8762 13.1598 13.1598 13.9659 13.9659 14.2619 14.2619 14.9442 14.9442 15.0579 15.0579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4531 PWs) bands (ev): -31.7419 -31.7419 -31.7415 -31.7415 -13.0412 -13.0412 -13.0136 -13.0136 -11.9534 -11.9534 -11.8862 -11.8862 -11.4983 -11.4983 -11.4636 -11.4636 -9.0387 -9.0387 -8.6387 -8.6387 -8.1833 -8.1833 -8.0696 -8.0696 -8.0004 -8.0004 -7.9297 -7.9297 3.2183 3.2183 3.4953 3.4953 4.1253 4.1253 4.2386 4.2386 4.3047 4.3047 4.8195 4.8195 5.0544 5.0544 5.1244 5.1244 5.1957 5.1957 5.7408 5.7408 5.8091 5.8091 6.2517 6.2517 6.5771 6.5771 6.6188 6.6188 6.9354 6.9354 7.0725 7.0725 7.2230 7.2230 7.4244 7.4244 12.4327 12.4327 12.6786 12.6786 13.7989 13.7989 13.8107 13.8107 14.3474 14.3474 14.6584 14.6584 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1166 ( 4546 PWs) bands (ev): -31.7418 -31.7418 -31.7416 -31.7416 -13.0341 -13.0341 -13.0202 -13.0202 -11.9373 -11.9373 -11.9029 -11.9029 -11.4918 -11.4918 -11.4740 -11.4740 -8.9495 -8.9495 -8.7546 -8.7546 -8.1412 -8.1412 -8.0822 -8.0822 -7.9857 -7.9857 -7.9441 -7.9441 3.2809 3.2809 3.4188 3.4188 4.1241 4.1241 4.1686 4.1686 4.4379 4.4379 4.6861 4.6861 5.0716 5.0716 5.2535 5.2535 5.4803 5.4803 5.5578 5.5578 5.6285 5.6285 6.1904 6.1904 6.5333 6.5333 6.7824 6.7824 6.8254 6.8254 7.0699 7.0699 7.2813 7.2813 7.4242 7.4242 12.4890 12.4890 12.6127 12.6127 13.7691 13.7691 13.7732 13.7732 14.4248 14.4248 14.5828 14.5828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4528 PWs) bands (ev): -31.7219 -31.7219 -31.7216 -31.7216 -13.1888 -13.1888 -13.1790 -13.1790 -12.0639 -12.0639 -12.0248 -12.0248 -11.5801 -11.5801 -11.5184 -11.5184 -8.8067 -8.8067 -8.5400 -8.5400 -8.3179 -8.3179 -8.2470 -8.2470 -7.6599 -7.6599 -7.6298 -7.6298 2.7794 2.7794 3.1256 3.1256 4.0577 4.0577 4.2596 4.2596 4.5430 4.5430 4.6414 4.6414 4.7473 4.7473 5.4888 5.4888 5.5090 5.5090 5.5962 5.5962 6.1071 6.1071 6.1532 6.1532 6.5896 6.5896 6.5976 6.5976 7.0681 7.0681 7.1518 7.1518 7.2523 7.2523 7.2692 7.2692 13.0617 13.0617 13.4063 13.4063 13.8155 13.8155 14.0569 14.0569 14.5500 14.5500 14.7076 14.7076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4519 PWs) bands (ev): -31.7218 -31.7218 -31.7216 -31.7216 -13.1866 -13.1866 -13.1810 -13.1810 -12.0545 -12.0545 -12.0333 -12.0333 -11.5669 -11.5669 -11.5359 -11.5359 -8.7397 -8.7397 -8.6050 -8.6050 -8.3047 -8.3047 -8.2659 -8.2659 -7.6503 -7.6503 -7.6334 -7.6334 2.8514 2.8514 3.0212 3.0212 4.0794 4.0794 4.2442 4.2442 4.5093 4.5093 4.7086 4.7086 4.9052 4.9052 5.2767 5.2767 5.5067 5.5067 5.8119 5.8119 5.8709 5.8709 6.2231 6.2231 6.4391 6.4391 6.8114 6.8114 6.9220 6.9220 7.1568 7.1568 7.2756 7.2756 7.3000 7.3000 13.1530 13.1530 13.3300 13.3300 13.8462 13.8462 13.9731 13.9731 14.6775 14.6775 14.8217 14.8217 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4530 PWs) bands (ev): -31.7129 -31.7129 -31.7126 -31.7126 -13.2664 -13.2664 -13.2586 -13.2586 -12.0978 -12.0978 -12.0736 -12.0736 -11.5954 -11.5954 -11.5255 -11.5255 -8.7707 -8.7707 -8.4537 -8.4537 -8.4044 -8.4044 -8.3757 -8.3757 -7.5279 -7.5279 -7.4122 -7.4122 2.5427 2.5427 3.0591 3.0591 3.9803 3.9803 4.0983 4.0983 4.3719 4.3719 4.8694 4.8694 4.9118 4.9118 5.4063 5.4063 5.7723 5.7723 5.8019 5.8019 6.0465 6.0465 6.1776 6.1776 6.2192 6.2192 6.7667 6.7667 6.9641 6.9641 7.0184 7.0184 7.3220 7.3220 7.5376 7.5376 12.9841 12.9841 13.7805 13.7805 13.9065 13.9065 14.2559 14.2559 14.6390 14.6390 14.8631 14.8631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1166 ( 4521 PWs) bands (ev): -31.7129 -31.7129 -31.7127 -31.7127 -13.2648 -13.2648 -13.2600 -13.2600 -12.0923 -12.0923 -12.0782 -12.0782 -11.5798 -11.5798 -11.5449 -11.5449 -8.7050 -8.7050 -8.5576 -8.5576 -8.3839 -8.3839 -8.3587 -8.3587 -7.4983 -7.4983 -7.4394 -7.4394 2.6376 2.6376 2.8808 2.8808 4.0291 4.0291 4.2201 4.2201 4.4185 4.4185 4.9444 4.9444 4.9645 4.9645 5.0472 5.0472 5.7542 5.7542 5.7989 5.7989 6.1147 6.1147 6.1860 6.1860 6.3861 6.3861 6.6479 6.6479 6.9574 6.9574 6.9779 6.9779 7.3849 7.3849 7.4874 7.4874 13.1132 13.1132 13.4382 13.4382 14.2095 14.2095 14.4490 14.4490 14.6629 14.6629 14.9031 14.9031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4520 PWs) bands (ev): -31.7107 -31.7107 -31.7104 -31.7104 -13.2164 -13.2164 -13.2109 -13.2109 -12.1443 -12.1443 -12.1328 -12.1328 -11.7199 -11.7199 -11.6286 -11.6286 -8.6347 -8.6347 -8.4122 -8.4122 -8.1715 -8.1715 -8.0531 -8.0531 -7.7767 -7.7767 -7.6697 -7.6697 2.8829 2.8829 3.0522 3.0522 3.6633 3.6633 3.9615 3.9615 4.4202 4.4202 4.7058 4.7058 4.9125 4.9125 5.2734 5.2734 5.8184 5.8184 5.8552 5.8552 6.1409 6.1409 6.3230 6.3230 6.3258 6.3258 6.6907 6.6907 6.8795 6.8795 6.9237 6.9237 7.2195 7.2195 7.6868 7.6868 13.5525 13.5525 13.5666 13.5666 14.1117 14.1117 14.2540 14.2540 14.3293 14.3293 15.1811 15.1811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1166 ( 4496 PWs) bands (ev): -31.7107 -31.7107 -31.7105 -31.7105 -13.2162 -13.2162 -13.2108 -13.2108 -12.1449 -12.1449 -12.1316 -12.1316 -11.6986 -11.6986 -11.6529 -11.6529 -8.5772 -8.5772 -8.4654 -8.4654 -8.1534 -8.1534 -8.0852 -8.0852 -7.7500 -7.7500 -7.6851 -7.6851 2.9342 2.9342 3.0262 3.0262 3.6542 3.6542 3.7962 3.7962 4.6190 4.6190 4.8899 4.8899 5.0089 5.0089 5.0516 5.0516 5.6428 5.6428 5.8570 5.8570 6.0735 6.0735 6.3808 6.3808 6.4185 6.4185 6.5546 6.5546 6.9199 6.9199 7.0415 7.0415 7.2852 7.2852 7.5481 7.5481 13.6346 13.6346 13.6637 13.6637 14.0371 14.0371 14.1550 14.1550 14.5909 14.5909 15.1691 15.1691 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3329 ev ! total energy = -372.99821646 Ry Harris-Foulkes estimate = -372.99821646 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -104.03948677 Ry hartree contribution = 90.27122494 Ry xc contribution = -86.58489620 Ry ewald contribution = -272.64505843 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file YAlO3.save init_run : 1.31s CPU 1.39s WALL ( 1 calls) electrons : 89.84s CPU 91.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.96s CPU 1.00s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 72.02s CPU 73.22s WALL ( 36 calls) sum_band : 14.21s CPU 14.35s WALL ( 36 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 37 calls) v_h : 0.01s CPU 0.01s WALL ( 37 calls) v_xc : 0.16s CPU 0.15s WALL ( 37 calls) newd : 3.33s CPU 3.36s WALL ( 37 calls) mix_rho : 0.12s CPU 0.13s WALL ( 36 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.33s WALL ( 1168 calls) cegterg : 67.87s CPU 68.87s WALL ( 576 calls) Called by sum_band: sum_band:bec : 2.98s CPU 2.98s WALL ( 576 calls) addusdens : 2.46s CPU 2.46s WALL ( 36 calls) Called by *egterg: h_psi : 38.99s CPU 39.75s WALL ( 1966 calls) s_psi : 4.19s CPU 4.17s WALL ( 1966 calls) g_psi : 0.08s CPU 0.11s WALL ( 1374 calls) cdiaghg : 17.45s CPU 17.67s WALL ( 1950 calls) cegterg:over : 2.79s CPU 2.76s WALL ( 1374 calls) cegterg:upda : 2.06s CPU 2.00s WALL ( 1374 calls) cegterg:last : 0.90s CPU 0.90s WALL ( 584 calls) cdiaghg:chol : 1.02s CPU 1.05s WALL ( 1950 calls) cdiaghg:inve : 0.64s CPU 0.66s WALL ( 1950 calls) cdiaghg:para : 1.24s CPU 1.21s WALL ( 3900 calls) Called by h_psi: h_psi:vloc : 29.50s CPU 30.15s WALL ( 1966 calls) h_psi:vnl : 9.34s CPU 9.44s WALL ( 1966 calls) add_vuspsi : 4.95s CPU 4.98s WALL ( 1966 calls) General routines calbec : 6.21s CPU 6.31s WALL ( 2542 calls) fft : 0.31s CPU 0.33s WALL ( 1131 calls) ffts : 0.04s CPU 0.04s WALL ( 292 calls) fftw : 32.28s CPU 33.16s WALL ( 515948 calls) interpolate : 0.14s CPU 0.13s WALL ( 292 calls) Parallel routines fft_scatter : 14.67s CPU 15.10s WALL ( 517371 calls) PWSCF : 1m34.29s CPU 1m36.77s WALL This run was terminated on: 19:32:11 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=