Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:56:22 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 57 33 9 1700 738 117 Max 58 34 10 1704 760 121 Sum 2053 1189 349 61239 26933 4285 bravais-lattice index = 14 lattice parameter (alat) = 9.5755 a.u. unit-cell volume = 620.8218 (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 = 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)= 9.575482 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 61239 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 26933 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 192, 40) NL pseudopotentials 0.18 Mb ( 96, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1701) G-vector shells 0.00 Mb ( 445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 192, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99889, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 6.4 secs total energy = -152.33190475 Ry Harris-Foulkes estimate = -153.59363639 Ry estimated scf accuracy < 1.77273822 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.8 secs total energy = -152.84566357 Ry Harris-Foulkes estimate = -153.39282971 Ry estimated scf accuracy < 1.05293398 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 1.3 total cpu time spent up to now is 12.0 secs total energy = -152.86073401 Ry Harris-Foulkes estimate = -152.94192726 Ry estimated scf accuracy < 0.11953547 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 4.6 total cpu time spent up to now is 16.1 secs total energy = -153.05913054 Ry Harris-Foulkes estimate = -153.17205068 Ry estimated scf accuracy < 0.33337617 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 1.2 total cpu time spent up to now is 18.3 secs total energy = -153.03193433 Ry Harris-Foulkes estimate = -153.06941386 Ry estimated scf accuracy < 0.12150413 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -153.06889765 Ry Harris-Foulkes estimate = -153.06512272 Ry estimated scf accuracy < 0.00219715 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 5.6 total cpu time spent up to now is 25.3 secs total energy = -153.08365736 Ry Harris-Foulkes estimate = -153.07115158 Ry estimated scf accuracy < 0.01716860 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 3.1 total cpu time spent up to now is 28.9 secs total energy = -153.04198475 Ry Harris-Foulkes estimate = -153.08666794 Ry estimated scf accuracy < 0.06596851 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 4.2 total cpu time spent up to now is 33.5 secs total energy = -153.07018149 Ry Harris-Foulkes estimate = -153.07269266 Ry estimated scf accuracy < 0.02164512 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.5 secs total energy = -153.05970022 Ry Harris-Foulkes estimate = -153.07024289 Ry estimated scf accuracy < 0.01661255 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 4.0 total cpu time spent up to now is 39.7 secs total energy = -153.06519764 Ry Harris-Foulkes estimate = -153.06685762 Ry estimated scf accuracy < 0.00352730 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-06, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -153.06550195 Ry Harris-Foulkes estimate = -153.06550355 Ry estimated scf accuracy < 0.00042286 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs total energy = -153.06576148 Ry Harris-Foulkes estimate = -153.06576771 Ry estimated scf accuracy < 0.00005227 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 1.1 total cpu time spent up to now is 47.5 secs total energy = -153.06575840 Ry Harris-Foulkes estimate = -153.06576231 Ry estimated scf accuracy < 0.00003930 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.1 total cpu time spent up to now is 49.6 secs total energy = -153.06614960 Ry Harris-Foulkes estimate = -153.06575928 Ry estimated scf accuracy < 0.00003038 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.7 secs total energy = -153.06568387 Ry Harris-Foulkes estimate = -153.06661278 Ry estimated scf accuracy < 0.00273371 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 57.8 secs total energy = -153.06586158 Ry Harris-Foulkes estimate = -153.06587756 Ry estimated scf accuracy < 0.00041233 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -153.06582051 Ry Harris-Foulkes estimate = -153.06586174 Ry estimated scf accuracy < 0.00037923 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 62.0 secs total energy = -153.06581681 Ry Harris-Foulkes estimate = -153.06582189 Ry estimated scf accuracy < 0.00028618 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 64.1 secs total energy = -153.06572648 Ry Harris-Foulkes estimate = -153.06581744 Ry estimated scf accuracy < 0.00027889 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-08, avg # of iterations = 3.0 total cpu time spent up to now is 67.6 secs total energy = -153.06575905 Ry Harris-Foulkes estimate = -153.06575701 Ry estimated scf accuracy < 0.00002755 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 69.6 secs total energy = -153.06577377 Ry Harris-Foulkes estimate = -153.06575911 Ry estimated scf accuracy < 0.00003215 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 71.7 secs total energy = -153.06575276 Ry Harris-Foulkes estimate = -153.06577512 Ry estimated scf accuracy < 0.00006779 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs total energy = -153.06574108 Ry Harris-Foulkes estimate = -153.06575462 Ry estimated scf accuracy < 0.00002690 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-08, avg # of iterations = 3.3 total cpu time spent up to now is 76.4 secs total energy = -153.06574755 Ry Harris-Foulkes estimate = -153.06574513 Ry estimated scf accuracy < 0.00000103 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 3.7 total cpu time spent up to now is 80.0 secs total energy = -153.06574868 Ry Harris-Foulkes estimate = -153.06574962 Ry estimated scf accuracy < 0.00000397 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 82.1 secs total energy = -153.06574753 Ry Harris-Foulkes estimate = -153.06574874 Ry estimated scf accuracy < 0.00000211 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 85.6 secs total energy = -153.06575387 Ry Harris-Foulkes estimate = -153.06574851 Ry estimated scf accuracy < 0.00000038 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 4.0 total cpu time spent up to now is 89.7 secs total energy = -153.06573872 Ry Harris-Foulkes estimate = -153.06575901 Ry estimated scf accuracy < 0.00003373 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 4.1 total cpu time spent up to now is 93.9 secs total energy = -153.06574902 Ry Harris-Foulkes estimate = -153.06574922 Ry estimated scf accuracy < 0.00000267 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 96.0 secs total energy = -153.06574873 Ry Harris-Foulkes estimate = -153.06574903 Ry estimated scf accuracy < 0.00000221 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.4 secs total energy = -153.06574916 Ry Harris-Foulkes estimate = -153.06574877 Ry estimated scf accuracy < 0.00000132 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.1 total cpu time spent up to now is 100.5 secs total energy = -153.06574921 Ry Harris-Foulkes estimate = -153.06574918 Ry estimated scf accuracy < 0.00000218 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 102.6 secs total energy = -153.06574943 Ry Harris-Foulkes estimate = -153.06574922 Ry estimated scf accuracy < 0.00000233 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 104.7 secs total energy = -153.06574808 Ry Harris-Foulkes estimate = -153.06574944 Ry estimated scf accuracy < 0.00000288 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 108.1 secs total energy = -153.06574840 Ry Harris-Foulkes estimate = -153.06574841 Ry estimated scf accuracy < 0.00000009 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 1.0 total cpu time spent up to now is 110.2 secs total energy = -153.06574838 Ry Harris-Foulkes estimate = -153.06574840 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 2.9 total cpu time spent up to now is 112.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -19.0164 -19.0164 -16.7389 -16.7389 -16.7206 -16.7206 -16.7206 -16.7206 -9.4514 -9.4514 -5.3243 -5.3243 -5.3050 -5.3050 -5.3050 -5.3050 -1.9669 -1.9669 -1.9669 -1.9669 -1.3358 -1.3358 -1.3038 -1.3038 -1.3038 -1.3038 0.9436 0.9436 0.9625 0.9625 0.9625 0.9625 6.6253 6.6253 10.2510 10.2510 10.2805 10.2805 10.2805 10.2805 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 0.2041 ( 3383 PWs) bands (ev): -18.9316 -18.9316 -16.8934 -16.8934 -16.7360 -16.7360 -16.7241 -16.7241 -9.1902 -9.1902 -5.3938 -5.3938 -5.2458 -5.2458 -5.2340 -5.2340 -1.9336 -1.9336 -1.9323 -1.9323 -1.6110 -1.6110 -1.3228 -1.3228 -1.3023 -1.3023 0.6887 0.6887 0.7012 0.7012 0.9583 0.9583 6.9957 6.9957 10.2120 10.2120 10.6160 10.6160 10.6346 10.6346 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 0.4082 ( 3386 PWs) bands (ev): -18.7162 -18.7162 -17.2609 -17.2609 -16.7435 -16.7435 -16.7313 -16.7313 -8.6063 -8.6063 -5.6175 -5.6175 -5.0964 -5.0964 -5.0854 -5.0854 -2.1810 -2.1810 -1.8338 -1.8338 -1.8292 -1.8292 -1.3106 -1.3106 -1.2902 -1.2902 0.1392 0.1392 0.1500 0.1500 0.9616 0.9616 7.9567 7.9567 9.9908 9.9908 10.6854 10.6854 11.4542 11.4542 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 0.0000-0.6124 ( 3354 PWs) bands (ev): -18.5626 -18.5626 -17.4860 -17.4860 -16.7471 -16.7471 -16.7348 -16.7348 -8.2585 -8.2585 -5.7849 -5.7849 -5.0178 -5.0178 -5.0075 -5.0075 -2.4576 -2.4576 -1.7571 -1.7571 -1.7498 -1.7498 -1.2902 -1.2902 -1.2703 -1.2703 -0.1709 -0.1709 -0.1615 -0.1615 0.9634 0.9634 9.2092 9.2092 9.2569 9.2569 9.9543 9.9543 12.0576 12.0576 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 0.1925-0.0680 ( 3383 PWs) bands (ev): -18.9316 -18.9316 -16.8934 -16.8934 -16.7360 -16.7360 -16.7241 -16.7241 -9.1902 -9.1902 -5.3939 -5.3939 -5.2458 -5.2458 -5.2340 -5.2340 -1.9336 -1.9336 -1.9323 -1.9323 -1.6110 -1.6110 -1.3228 -1.3228 -1.3023 -1.3023 0.6887 0.6887 0.7011 0.7011 0.9583 0.9583 6.9957 6.9957 10.2120 10.2120 10.6160 10.6160 10.6346 10.6346 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 0.1925 0.1361 ( 3375 PWs) bands (ev): -18.9009 -18.9009 -16.9449 -16.9449 -16.7393 -16.7393 -16.7290 -16.7290 -9.0964 -9.0964 -5.5014 -5.5014 -5.1834 -5.1834 -5.1724 -5.1724 -2.0338 -2.0338 -1.8085 -1.8085 -1.5584 -1.5584 -1.4052 -1.4052 -1.3871 -1.3871 0.7044 0.7044 0.7363 0.7363 0.7463 0.7463 7.1172 7.1172 10.2515 10.2515 10.7223 10.7223 10.7398 10.7398 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 0.1925 0.3402 ( 3402 PWs) bands (ev): -18.7175 -18.7175 -17.2518 -17.2518 -16.7467 -16.7467 -16.7367 -16.7367 -8.5897 -8.5897 -5.7581 -5.7581 -5.0308 -5.0308 -5.0212 -5.0212 -2.0771 -2.0771 -2.0038 -2.0038 -1.6705 -1.6705 -1.4298 -1.4298 -1.3161 -1.3161 0.1861 0.1861 0.3463 0.3463 0.7435 0.7435 7.8710 7.8710 10.1454 10.1454 11.1672 11.1672 11.4133 11.4133 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 0.1925-0.6804 ( 3361 PWs) bands (ev): -18.5000 -18.5000 -17.5631 -17.5631 -16.7527 -16.7527 -16.7416 -16.7416 -8.0808 -8.0808 -6.0478 -6.0478 -4.9360 -4.9360 -4.8871 -4.8871 -2.4434 -2.4434 -1.9427 -1.9427 -1.7710 -1.7710 -1.2076 -1.2076 -1.1276 -1.1276 -0.2380 -0.2380 -0.1957 -0.1957 0.7586 0.7586 9.0068 9.0068 9.7925 9.7925 10.2948 10.2948 11.9522 11.9522 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 0.1925-0.4763 ( 3382 PWs) bands (ev): -18.5651 -18.5651 -17.4756 -17.4756 -16.7524 -16.7524 -16.7385 -16.7385 -8.2254 -8.2254 -5.9380 -5.9380 -5.0041 -5.0041 -4.9021 -4.9021 -2.3780 -2.3780 -1.9239 -1.9239 -1.8122 -1.8122 -1.1858 -1.1858 -1.1404 -1.1404 -0.2946 -0.2946 0.0317 0.0317 0.7755 0.7755 8.6167 8.6167 9.9651 9.9651 10.5254 10.5254 11.7549 11.7549 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 0.1925-0.2722 ( 3393 PWs) bands (ev): -18.7978 -18.7978 -17.1257 -17.1257 -16.7441 -16.7441 -16.7305 -16.7305 -8.8073 -8.8073 -5.5928 -5.5928 -5.1575 -5.1575 -5.0698 -5.0698 -1.9808 -1.9808 -1.9430 -1.9430 -1.7949 -1.7949 -1.3981 -1.3981 -1.2266 -1.2266 0.2522 0.2522 0.5274 0.5274 0.8320 0.8320 7.5605 7.5605 10.1925 10.1925 10.8857 10.8857 11.1670 11.1670 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 0.3849-0.1361 ( 3386 PWs) bands (ev): -18.7162 -18.7162 -17.2609 -17.2609 -16.7435 -16.7435 -16.7313 -16.7313 -8.6063 -8.6063 -5.6175 -5.6175 -5.0964 -5.0964 -5.0854 -5.0854 -2.1810 -2.1810 -1.8338 -1.8338 -1.8292 -1.8292 -1.3106 -1.3106 -1.2902 -1.2902 0.1392 0.1392 0.1500 0.1500 0.9616 0.9616 7.9567 7.9567 9.9908 9.9908 10.6854 10.6854 11.4542 11.4542 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 0.3849 0.0680 ( 3402 PWs) bands (ev): -18.7175 -18.7175 -17.2518 -17.2518 -16.7467 -16.7467 -16.7367 -16.7367 -8.5897 -8.5897 -5.7581 -5.7581 -5.0308 -5.0308 -5.0212 -5.0212 -2.0771 -2.0771 -2.0038 -2.0038 -1.6705 -1.6705 -1.4298 -1.4298 -1.3161 -1.3161 0.1861 0.1861 0.3463 0.3463 0.7435 0.7435 7.8710 7.8710 10.1454 10.1454 11.1672 11.1672 11.4133 11.4133 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 0.3849 0.2722 ( 3399 PWs) bands (ev): -18.5678 -18.5678 -17.4657 -17.4657 -16.7525 -16.7525 -16.7464 -16.7464 -8.1953 -8.1953 -6.1027 -6.1027 -4.8731 -4.8731 -4.8665 -4.8665 -2.1705 -2.1705 -1.9921 -1.9921 -1.6382 -1.6382 -1.6265 -1.6265 -1.3555 -1.3555 0.0788 0.0788 0.3623 0.3623 0.3708 0.3708 8.3378 8.3378 10.1134 10.1134 11.8351 11.8351 11.8480 11.8480 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 0.3849-0.7485 ( 3377 PWs) bands (ev): -18.3218 -18.3218 -17.7777 -17.7777 -16.7583 -16.7583 -16.7516 -16.7516 -7.6308 -7.6308 -6.5436 -6.5436 -4.7723 -4.7723 -4.7391 -4.7391 -2.3562 -2.3562 -2.1372 -2.1372 -1.7940 -1.7940 -1.4483 -1.4483 -1.0054 -1.0054 -0.3408 -0.3408 0.0130 0.0130 0.3686 0.3686 9.1704 9.1704 9.9577 9.9577 11.3623 11.3623 12.0882 12.0882 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 0.3849-0.5443 ( 3370 PWs) bands (ev): -18.3200 -18.3200 -17.7806 -17.7806 -16.7612 -16.7612 -16.7475 -16.7475 -7.6481 -7.6481 -6.4859 -6.4859 -4.8432 -4.8432 -4.7378 -4.7378 -2.5033 -2.5033 -2.0059 -2.0059 -1.9154 -1.9154 -0.9483 -0.9483 -0.9407 -0.9407 -0.5975 -0.5975 -0.2628 -0.2628 0.4954 0.4954 9.5427 9.5427 9.8602 9.8602 10.6230 10.6230 11.7349 11.7349 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 0.3849-0.3402 ( 3382 PWs) bands (ev): -18.5651 -18.5651 -17.4756 -17.4756 -16.7524 -16.7524 -16.7385 -16.7385 -8.2254 -8.2254 -5.9380 -5.9380 -5.0041 -5.0041 -4.9021 -4.9021 -2.3780 -2.3780 -1.9239 -1.9239 -1.8122 -1.8122 -1.1858 -1.1858 -1.1404 -1.1404 -0.2946 -0.2946 0.0317 0.0317 0.7755 0.7755 8.6167 8.6167 9.9651 9.9651 10.5254 10.5254 11.7549 11.7549 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 = 0.0000-0.5774 0.2041 ( 3354 PWs) bands (ev): -18.5626 -18.5626 -17.4860 -17.4860 -16.7471 -16.7471 -16.7348 -16.7348 -8.2585 -8.2585 -5.7849 -5.7849 -5.0178 -5.0178 -5.0075 -5.0075 -2.4576 -2.4576 -1.7571 -1.7571 -1.7498 -1.7498 -1.2902 -1.2902 -1.2703 -1.2703 -0.1709 -0.1709 -0.1615 -0.1615 0.9634 0.9634 9.2092 9.2092 9.2569 9.2569 9.9543 9.9543 12.0576 12.0576 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 = 0.0000-0.5774 0.4082 ( 3361 PWs) bands (ev): -18.5000 -18.5000 -17.5631 -17.5631 -16.7527 -16.7527 -16.7416 -16.7416 -8.0808 -8.0808 -6.0478 -6.0478 -4.9360 -4.9360 -4.8871 -4.8871 -2.4434 -2.4434 -1.9427 -1.9427 -1.7710 -1.7710 -1.2076 -1.2076 -1.1276 -1.1276 -0.2380 -0.2380 -0.1957 -0.1957 0.7586 0.7586 9.0068 9.0068 9.7925 9.7925 10.2948 10.2948 11.9522 11.9522 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 = 0.0000-0.5774 0.6124 ( 3377 PWs) bands (ev): -18.3218 -18.3218 -17.7777 -17.7777 -16.7583 -16.7583 -16.7516 -16.7516 -7.6308 -7.6308 -6.5436 -6.5436 -4.7723 -4.7723 -4.7391 -4.7391 -2.3562 -2.3562 -2.1372 -2.1372 -1.7940 -1.7940 -1.4483 -1.4483 -1.0055 -1.0055 -0.3408 -0.3408 0.0130 0.0130 0.3686 0.3686 9.1704 9.1704 9.9577 9.9577 11.3623 11.3623 12.0882 12.0882 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 = 0.0000-0.5774-0.4082 ( 3378 PWs) bands (ev): -18.0601 -18.0601 -18.0601 -18.0601 -16.7570 -16.7570 -16.7570 -16.7570 -7.0825 -7.0825 -7.0825 -7.0825 -4.6850 -4.6850 -4.6850 -4.6850 -2.2122 -2.2122 -2.2122 -2.2122 -1.8004 -1.8004 -1.8004 -1.8004 -0.6803 -0.6803 -0.6803 -0.6803 0.2112 0.2112 0.2113 0.2113 9.5807 9.5807 9.5807 9.5807 12.6159 12.6159 12.6159 12.6159 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 = 0.1667 0.2887-0.2041 ( 3402 PWs) bands (ev): -18.7175 -18.7175 -17.2518 -17.2518 -16.7467 -16.7467 -16.7367 -16.7367 -8.5897 -8.5897 -5.7581 -5.7581 -5.0308 -5.0308 -5.0212 -5.0212 -2.0771 -2.0771 -2.0038 -2.0038 -1.6705 -1.6705 -1.4298 -1.4298 -1.3161 -1.3161 0.1861 0.1861 0.3462 0.3462 0.7435 0.7435 7.8710 7.8710 10.1454 10.1454 11.1672 11.1672 11.4133 11.4133 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 = 0.1667 0.2887 0.0000 ( 3393 PWs) bands (ev): -18.7978 -18.7978 -17.1258 -17.1258 -16.7441 -16.7441 -16.7305 -16.7305 -8.8073 -8.8073 -5.5928 -5.5928 -5.1575 -5.1575 -5.0698 -5.0698 -1.9808 -1.9808 -1.9430 -1.9430 -1.7949 -1.7949 -1.3981 -1.3981 -1.2266 -1.2266 0.2522 0.2522 0.5274 0.5274 0.8320 0.8320 7.5605 7.5605 10.1925 10.1925 10.8857 10.8857 11.1670 11.1670 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 = 0.1667 0.2887-0.8165 ( 3384 PWs) bands (ev): -18.5024 -18.5024 -17.5554 -17.5554 -16.7557 -16.7557 -16.7447 -16.7447 -8.0508 -8.0508 -6.1560 -6.1560 -4.9052 -4.9052 -4.8312 -4.8312 -2.3180 -2.3180 -2.1167 -2.1167 -1.7000 -1.7000 -1.2874 -1.2874 -1.1561 -1.1561 -0.2819 -0.2819 0.1555 0.1555 0.5085 0.5085 8.6966 8.6966 10.0690 10.0690 11.1683 11.1683 11.7270 11.7270 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 = 0.1667 0.2887-0.6124 ( 3374 PWs) bands (ev): -18.3200 -18.3200 -17.7806 -17.7806 -16.7597 -16.7597 -16.7490 -16.7490 -7.6474 -7.6474 -6.4884 -6.4884 -4.8257 -4.8257 -4.7530 -4.7530 -2.4783 -2.4783 -2.1452 -2.1452 -1.7285 -1.7285 -1.2085 -1.2085 -0.7902 -0.7902 -0.6051 -0.6051 -0.1693 -0.1693 0.4451 0.4451 9.5761 9.5761 9.8076 9.8076 10.6487 10.6487 11.7960 11.7960 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 = 0.1667-0.6736 0.1361 ( 3361 PWs) bands (ev): -18.5000 -18.5000 -17.5631 -17.5631 -16.7527 -16.7527 -16.7416 -16.7416 -8.0808 -8.0808 -6.0478 -6.0478 -4.9360 -4.9360 -4.8871 -4.8871 -2.4434 -2.4434 -1.9427 -1.9427 -1.7710 -1.7710 -1.2076 -1.2076 -1.1276 -1.1276 -0.2380 -0.2380 -0.1957 -0.1957 0.7586 0.7586 9.0068 9.0068 9.7925 9.7925 10.2948 10.2948 11.9522 11.9522 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 = 0.1667-0.6736 0.3402 ( 3382 PWs) bands (ev): -18.5651 -18.5651 -17.4756 -17.4756 -16.7524 -16.7524 -16.7385 -16.7385 -8.2254 -8.2254 -5.9380 -5.9380 -5.0040 -5.0040 -4.9021 -4.9021 -2.3780 -2.3780 -1.9239 -1.9239 -1.8122 -1.8122 -1.1858 -1.1858 -1.1404 -1.1404 -0.2946 -0.2946 0.0317 0.0317 0.7755 0.7755 8.6167 8.6167 9.9651 9.9651 10.5254 10.5254 11.7549 11.7549 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 = 0.1667-0.6736 0.5443 ( 3384 PWs) bands (ev): -18.5024 -18.5024 -17.5554 -17.5554 -16.7557 -16.7557 -16.7447 -16.7447 -8.0508 -8.0508 -6.1560 -6.1560 -4.9052 -4.9052 -4.8312 -4.8312 -2.3180 -2.3180 -2.1167 -2.1167 -1.7000 -1.7000 -1.2874 -1.2874 -1.1561 -1.1561 -0.2819 -0.2819 0.1555 0.1555 0.5085 0.5085 8.6966 8.6966 10.0690 10.0690 11.1683 11.1683 11.7270 11.7270 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 = 0.1667-0.6736-0.4763 ( 3377 PWs) bands (ev): -18.3218 -18.3218 -17.7777 -17.7777 -16.7583 -16.7583 -16.7516 -16.7516 -7.6308 -7.6308 -6.5436 -6.5436 -4.7723 -4.7723 -4.7391 -4.7391 -2.3562 -2.3562 -2.1371 -2.1371 -1.7940 -1.7940 -1.4482 -1.4482 -1.0055 -1.0055 -0.3408 -0.3408 0.0130 0.0130 0.3686 0.3686 9.1704 9.1704 9.9577 9.9577 11.3623 11.3623 12.0882 12.0882 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 = 0.1667-0.6736-0.2722 ( 3358 PWs) bands (ev): -18.0618 -18.0618 -18.0580 -18.0580 -16.7601 -16.7601 -16.7547 -16.7547 -7.0756 -7.0756 -7.0679 -7.0679 -4.7170 -4.7170 -4.7135 -4.7135 -2.3503 -2.3503 -2.3381 -2.3381 -1.5671 -1.5671 -1.5555 -1.5555 -0.6633 -0.6633 -0.6597 -0.6597 0.0903 0.0903 0.0976 0.0976 9.7606 9.7606 9.7618 9.7618 11.5002 11.5002 11.5095 11.5095 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 = 0.1667-0.6736-0.0680 ( 3374 PWs) bands (ev): -18.3200 -18.3200 -17.7806 -17.7806 -16.7597 -16.7597 -16.7490 -16.7490 -7.6474 -7.6474 -6.4884 -6.4884 -4.8257 -4.8257 -4.7530 -4.7530 -2.4783 -2.4783 -2.1452 -2.1452 -1.7285 -1.7285 -1.2085 -1.2085 -0.7902 -0.7902 -0.6051 -0.6051 -0.1693 -0.1693 0.4451 0.4451 9.5761 9.5761 9.8076 9.8076 10.6487 10.6487 11.7960 11.7960 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 = 0.3333-0.5774-0.0000 ( 3370 PWs) bands (ev): -18.3200 -18.3200 -17.7806 -17.7806 -16.7612 -16.7612 -16.7475 -16.7475 -7.6481 -7.6481 -6.4859 -6.4859 -4.8432 -4.8432 -4.7378 -4.7378 -2.5033 -2.5033 -2.0059 -2.0059 -1.9154 -1.9154 -0.9483 -0.9483 -0.9407 -0.9407 -0.5975 -0.5975 -0.2628 -0.2628 0.4955 0.4955 9.5427 9.5427 9.8602 9.8602 10.6230 10.6230 11.7349 11.7349 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 = 0.3333-0.5774 0.2041 ( 3374 PWs) bands (ev): -18.3200 -18.3200 -17.7806 -17.7806 -16.7597 -16.7597 -16.7489 -16.7489 -7.6474 -7.6474 -6.4884 -6.4884 -4.8257 -4.8257 -4.7530 -4.7530 -2.4783 -2.4783 -2.1452 -2.1452 -1.7285 -1.7285 -1.2085 -1.2085 -0.7902 -0.7902 -0.6051 -0.6051 -0.1693 -0.1693 0.4451 0.4451 9.5761 9.5761 9.8076 9.8076 10.6487 10.6487 11.7960 11.7960 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 4.7215 ev ! total energy = -153.06574838 Ry Harris-Foulkes estimate = -153.06574838 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.02798158 Ry hartree contribution = 72.29307947 Ry xc contribution = -43.53979063 Ry ewald contribution = -67.79105565 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 38 iterations Writing output data file SiO2.save init_run : 1.04s CPU 1.11s WALL ( 1 calls) electrons : 108.47s CPU 110.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.89s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 90.45s CPU 92.12s WALL ( 38 calls) sum_band : 16.05s CPU 16.21s WALL ( 38 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 39 calls) v_h : 0.01s CPU 0.01s WALL ( 39 calls) v_xc : 0.17s CPU 0.17s WALL ( 39 calls) newd : 1.59s CPU 1.60s WALL ( 39 calls) mix_rho : 0.13s CPU 0.13s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 2464 calls) cegterg : 87.28s CPU 88.56s WALL ( 1216 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.86s WALL ( 1216 calls) addusdens : 0.95s CPU 0.96s WALL ( 38 calls) Called by *egterg: h_psi : 63.38s CPU 64.61s WALL ( 4200 calls) s_psi : 2.51s CPU 2.34s WALL ( 4200 calls) g_psi : 0.14s CPU 0.10s WALL ( 2952 calls) cdiaghg : 15.73s CPU 16.00s WALL ( 4168 calls) cegterg:over : 1.96s CPU 1.96s WALL ( 2952 calls) cegterg:upda : 1.59s CPU 1.49s WALL ( 2952 calls) cegterg:last : 0.85s CPU 0.86s WALL ( 1409 calls) cdiaghg:chol : 0.95s CPU 0.98s WALL ( 4168 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 4168 calls) cdiaghg:para : 1.06s CPU 1.00s WALL ( 8336 calls) Called by h_psi: h_psi:vloc : 57.38s CPU 58.40s WALL ( 4200 calls) h_psi:vnl : 5.89s CPU 6.10s WALL ( 4200 calls) add_vuspsi : 2.69s CPU 2.91s WALL ( 4200 calls) General routines calbec : 4.04s CPU 4.07s WALL ( 5416 calls) fft : 0.36s CPU 0.37s WALL ( 1193 calls) ffts : 0.08s CPU 0.06s WALL ( 308 calls) fftw : 63.46s CPU 64.57s WALL ( 644700 calls) interpolate : 0.16s CPU 0.16s WALL ( 308 calls) Parallel routines fft_scatter : 20.48s CPU 20.65s WALL ( 646201 calls) PWSCF : 1m51.68s CPU 1m54.47s WALL This run was terminated on: 20:58:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=