Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 52 14 3409 1499 216 Max 92 53 15 3411 1519 221 Sum 6553 3805 1045 245493 108487 15731 bravais-lattice index = 14 lattice parameter (alat) = 17.1371 a.u. unit-cell volume = 2493.4280 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 17.137056 celldm(2)= 1.000000 celldm(3)= 0.572081 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 0.572081 ) 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 1.748004 ) 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) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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 ) ( 0.2860405 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3496008), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6992016), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3496008), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.6992016), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3496008), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.6992016), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 245493 G-vectors FFT dimensions: ( 100, 100, 60) Smooth grid: 108487 G-vectors FFT dimensions: ( 75, 75, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 380, 116) NL pseudopotentials 1.08 Mb ( 190, 372) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 3411) G-vector shells 0.01 Mb ( 1682) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 380, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 372, 2, 116) Arrays for rho mixing 1.22 Mb ( 10000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99668, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 4.809E-06 0.000E+00 total cpu time spent up to now is 16.1 secs total energy = -457.18414269 Ry Harris-Foulkes estimate = -460.72193672 Ry estimated scf accuracy < 4.96839444 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-03, avg # of iterations = 3.2 negative rho (up, down): 2.645E-06 0.000E+00 total cpu time spent up to now is 24.7 secs total energy = -458.57428002 Ry Harris-Foulkes estimate = -460.43880811 Ry estimated scf accuracy < 3.70678680 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 1.2 negative rho (up, down): 2.005E-05 0.000E+00 total cpu time spent up to now is 29.9 secs total energy = -458.52795020 Ry Harris-Foulkes estimate = -458.87264785 Ry estimated scf accuracy < 0.52151001 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 4.8 negative rho (up, down): 4.574E-05 0.000E+00 total cpu time spent up to now is 40.5 secs total energy = -459.36017295 Ry Harris-Foulkes estimate = -459.75058652 Ry estimated scf accuracy < 1.35886713 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 1.0 negative rho (up, down): 4.214E-05 0.000E+00 total cpu time spent up to now is 45.4 secs total energy = -459.17077957 Ry Harris-Foulkes estimate = -459.38783448 Ry estimated scf accuracy < 0.62530287 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 3.0 negative rho (up, down): 4.992E-05 0.000E+00 total cpu time spent up to now is 52.7 secs total energy = -459.32962754 Ry Harris-Foulkes estimate = -459.32759620 Ry estimated scf accuracy < 0.00548464 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 9.1 negative rho (up, down): 6.064E-05 0.000E+00 total cpu time spent up to now is 66.5 secs total energy = -459.33299802 Ry Harris-Foulkes estimate = -459.33336821 Ry estimated scf accuracy < 0.01116546 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 1.0 negative rho (up, down): 7.608E-05 0.000E+00 total cpu time spent up to now is 71.5 secs total energy = -459.33040541 Ry Harris-Foulkes estimate = -459.33304278 Ry estimated scf accuracy < 0.01023858 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-06, avg # of iterations = 1.4 negative rho (up, down): 6.890E-05 0.000E+00 total cpu time spent up to now is 76.7 secs total energy = -459.32916898 Ry Harris-Foulkes estimate = -459.33068444 Ry estimated scf accuracy < 0.00440386 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-06, avg # of iterations = 3.0 negative rho (up, down): 6.680E-05 0.000E+00 total cpu time spent up to now is 83.7 secs total energy = -459.32996270 Ry Harris-Foulkes estimate = -459.32996597 Ry estimated scf accuracy < 0.00023171 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 4.4 negative rho (up, down): 6.671E-05 0.000E+00 total cpu time spent up to now is 91.5 secs total energy = -459.33002725 Ry Harris-Foulkes estimate = -459.33002931 Ry estimated scf accuracy < 0.00016590 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 1.0 negative rho (up, down): 6.722E-05 0.000E+00 total cpu time spent up to now is 96.6 secs total energy = -459.33002852 Ry Harris-Foulkes estimate = -459.33002946 Ry estimated scf accuracy < 0.00014799 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 1.0 negative rho (up, down): 6.368E-05 0.000E+00 total cpu time spent up to now is 101.7 secs total energy = -459.32994753 Ry Harris-Foulkes estimate = -459.33002937 Ry estimated scf accuracy < 0.00014440 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 4.0 negative rho (up, down): 6.410E-05 0.000E+00 total cpu time spent up to now is 109.3 secs total energy = -459.32998439 Ry Harris-Foulkes estimate = -459.32998407 Ry estimated scf accuracy < 0.00000584 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 4.8 negative rho (up, down): 6.403E-05 0.000E+00 total cpu time spent up to now is 118.8 secs total energy = -459.33000070 Ry Harris-Foulkes estimate = -459.32999975 Ry estimated scf accuracy < 0.00002704 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.438E-05 0.000E+00 total cpu time spent up to now is 123.9 secs total energy = -459.33000127 Ry Harris-Foulkes estimate = -459.33000078 Ry estimated scf accuracy < 0.00002999 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 1.0 negative rho (up, down): 6.542E-05 0.000E+00 total cpu time spent up to now is 129.0 secs total energy = -459.32999140 Ry Harris-Foulkes estimate = -459.33000135 Ry estimated scf accuracy < 0.00003068 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 4.1 negative rho (up, down): 6.469E-05 0.000E+00 total cpu time spent up to now is 136.8 secs total energy = -459.32999052 Ry Harris-Foulkes estimate = -459.32999334 Ry estimated scf accuracy < 0.00000747 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.1 negative rho (up, down): 6.537E-05 0.000E+00 total cpu time spent up to now is 143.6 secs total energy = -459.32999122 Ry Harris-Foulkes estimate = -459.32999180 Ry estimated scf accuracy < 0.00000110 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.8 negative rho (up, down): 6.528E-05 0.000E+00 total cpu time spent up to now is 152.1 secs total energy = -459.32999170 Ry Harris-Foulkes estimate = -459.32999181 Ry estimated scf accuracy < 0.00000043 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 2.9 negative rho (up, down): 6.528E-05 0.000E+00 total cpu time spent up to now is 157.8 secs total energy = -459.32999164 Ry Harris-Foulkes estimate = -459.32999172 Ry estimated scf accuracy < 0.00000026 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 3.0 negative rho (up, down): 6.531E-05 0.000E+00 total cpu time spent up to now is 165.9 secs total energy = -459.32999166 Ry Harris-Foulkes estimate = -459.32999171 Ry estimated scf accuracy < 0.00000012 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 2.2 negative rho (up, down): 6.532E-05 0.000E+00 total cpu time spent up to now is 171.7 secs total energy = -459.32999166 Ry Harris-Foulkes estimate = -459.32999167 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 4.1 negative rho (up, down): 6.531E-05 0.000E+00 total cpu time spent up to now is 181.2 secs total energy = -459.32999168 Ry Harris-Foulkes estimate = -459.32999168 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 1.0 negative rho (up, down): 6.531E-05 0.000E+00 total cpu time spent up to now is 186.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13635 PWs) bands (ev): -20.9408 -20.9408 -20.3424 -20.3424 -20.3405 -20.3405 -19.9956 -19.9956 -19.0052 -19.0052 -18.9897 -18.9897 -18.9894 -18.9894 -18.9333 -18.9333 -18.9293 -18.9293 -18.9247 -18.9247 -18.6563 -18.6563 -18.6485 -18.6485 -10.7212 -10.7212 -10.7185 -10.7185 -9.4211 -9.4211 -7.4787 -7.4787 -7.4743 -7.4743 -7.4733 -7.4733 -7.0968 -7.0968 -7.0965 -7.0965 -7.0269 -7.0269 -6.5581 -6.5581 -6.5495 -6.5495 -6.2996 -6.2996 -5.2422 -5.2422 -5.1018 -5.1018 -4.2175 -4.2175 -4.2012 -4.2012 -4.1221 -4.1221 -3.7940 -3.7940 -3.7937 -3.7937 -3.7465 -3.7465 -3.5108 -3.5108 -3.4579 -3.4579 -3.4429 -3.4429 -2.9393 -2.9393 -2.8102 -2.8102 -2.7841 -2.7841 -2.7838 -2.7838 -2.5138 -2.5138 -2.5077 -2.5077 -2.3463 -2.3463 -2.3436 -2.3436 -2.3249 -2.3249 -2.3148 -2.3148 -1.3969 -1.3969 -1.3343 -1.3343 -1.3235 -1.3235 4.3189 4.3189 6.8133 6.8133 6.8995 6.8995 6.9084 6.9084 6.9184 6.9184 7.3101 7.3101 7.3233 7.3233 7.3448 7.3448 7.3480 7.3480 7.4046 7.4046 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3496 ( 13587 PWs) bands (ev): -20.8617 -20.8617 -20.2491 -20.2491 -20.2473 -20.2473 -20.0993 -20.0993 -19.2426 -19.2426 -19.2425 -19.2425 -18.9985 -18.9985 -18.9404 -18.9404 -18.8004 -18.8004 -18.7953 -18.7953 -18.6628 -18.6628 -18.6551 -18.6551 -10.4616 -10.4616 -10.4593 -10.4593 -9.1862 -9.1862 -8.0742 -8.0742 -8.0720 -8.0720 -7.6009 -7.6009 -6.9630 -6.9630 -6.6771 -6.6771 -6.6749 -6.6749 -6.4794 -6.4794 -6.4714 -6.4714 -6.3748 -6.3748 -5.2281 -5.2281 -5.0983 -5.0983 -4.3232 -4.3232 -4.2062 -4.2062 -4.1913 -4.1913 -3.8240 -3.8240 -3.8233 -3.8233 -3.7510 -3.7510 -3.4715 -3.4715 -3.4533 -3.4533 -3.3893 -3.3893 -2.9289 -2.9289 -2.8242 -2.8242 -2.7026 -2.7026 -2.6935 -2.6935 -2.6780 -2.6780 -2.6769 -2.6769 -2.4129 -2.4129 -2.4054 -2.4054 -2.3361 -2.3361 -2.3334 -2.3334 -1.6376 -1.6376 -1.5023 -1.5023 -1.4923 -1.4923 4.6640 4.6640 6.9927 6.9927 7.0222 7.0222 7.2836 7.2836 7.2911 7.2911 7.4799 7.4799 7.4834 7.4834 7.5293 7.5293 7.5411 7.5411 7.8022 7.8022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6992 ( 13546 PWs) bands (ev): -20.6450 -20.6450 -20.3553 -20.3553 -19.9881 -19.9881 -19.9865 -19.9865 -19.6192 -19.6192 -19.6180 -19.6180 -18.9804 -18.9804 -18.9580 -18.9580 -18.7237 -18.7237 -18.7172 -18.7172 -18.6836 -18.6836 -18.6763 -18.6763 -9.7894 -9.7894 -9.7884 -9.7884 -8.9284 -8.9284 -8.9278 -8.9278 -8.6092 -8.6092 -7.9960 -7.9960 -6.7899 -6.7899 -6.5655 -6.5655 -6.3591 -6.3591 -6.3554 -6.3554 -6.3354 -6.3354 -6.3293 -6.3293 -5.1707 -5.1707 -5.1084 -5.1084 -4.4297 -4.4297 -4.2123 -4.2123 -4.1138 -4.1138 -4.1022 -4.1022 -3.9307 -3.9307 -3.9250 -3.9250 -3.4480 -3.4480 -3.4298 -3.4298 -3.2015 -3.2015 -3.1867 -3.1867 -2.8994 -2.8994 -2.8594 -2.8594 -2.8057 -2.8057 -2.4829 -2.4829 -2.4814 -2.4814 -2.4342 -2.4342 -2.4290 -2.4290 -2.2251 -2.2251 -2.2241 -2.2241 -2.1817 -2.1817 -1.8734 -1.8734 -1.8659 -1.8659 5.5622 5.5622 6.7855 6.7855 7.3165 7.3165 7.4308 7.4308 7.7822 7.7822 7.7876 7.7876 7.8572 7.8572 7.8670 7.8670 8.1523 8.1523 8.1565 8.1565 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13578 PWs) bands (ev): -20.8665 -20.8665 -20.5742 -20.5742 -20.3420 -20.3420 -19.7059 -19.7059 -19.2082 -19.2082 -19.0019 -19.0019 -18.9927 -18.9927 -18.9894 -18.9894 -18.9197 -18.9197 -18.7648 -18.7648 -18.6761 -18.6761 -18.6591 -18.6591 -10.7100 -10.7100 -10.5001 -10.5001 -9.7919 -9.7919 -7.5748 -7.5748 -7.4016 -7.4016 -7.2272 -7.2272 -7.1834 -7.1834 -7.0949 -7.0949 -6.9121 -6.9121 -6.6176 -6.6176 -6.5577 -6.5577 -6.3610 -6.3610 -5.2015 -5.2015 -5.1182 -5.1182 -4.1676 -4.1676 -4.0458 -4.0458 -3.9839 -3.9839 -3.8297 -3.8297 -3.7178 -3.7178 -3.6702 -3.6702 -3.6573 -3.6573 -3.5397 -3.5397 -3.4896 -3.4896 -3.3261 -3.3261 -3.0287 -3.0287 -2.8382 -2.8382 -2.5073 -2.5073 -2.4828 -2.4828 -2.4370 -2.4370 -2.3747 -2.3747 -2.3660 -2.3660 -2.0951 -2.0951 -2.0759 -2.0759 -1.5697 -1.5697 -1.5299 -1.5299 -1.3541 -1.3541 4.6953 4.6953 5.7819 5.7819 6.5762 6.5762 6.7218 6.7218 7.3031 7.3031 7.4038 7.4038 7.5821 7.5821 7.6347 7.6347 7.9125 7.9125 8.2277 8.2277 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3496 ( 13573 PWs) bands (ev): -20.7920 -20.7920 -20.5139 -20.5139 -20.2486 -20.2486 -19.7904 -19.7904 -19.3734 -19.3734 -19.2412 -19.2412 -18.9922 -18.9922 -18.9661 -18.9661 -18.7935 -18.7935 -18.7433 -18.7433 -18.6791 -18.6791 -18.6641 -18.6641 -10.4521 -10.4521 -10.2633 -10.2633 -9.5932 -9.5932 -8.1107 -8.1107 -7.7940 -7.7940 -7.5809 -7.5809 -6.8812 -6.8812 -6.7227 -6.7227 -6.7200 -6.7200 -6.5346 -6.5346 -6.5021 -6.5021 -6.3438 -6.3438 -5.1903 -5.1903 -5.1129 -5.1129 -4.2962 -4.2962 -4.1626 -4.1626 -4.0046 -4.0046 -3.8637 -3.8637 -3.8236 -3.8236 -3.7332 -3.7332 -3.5211 -3.5211 -3.5044 -3.5044 -3.4066 -3.4066 -3.3164 -3.3164 -3.0564 -3.0564 -2.8211 -2.8211 -2.6763 -2.6763 -2.5122 -2.5122 -2.4273 -2.4273 -2.3894 -2.3894 -2.3739 -2.3739 -2.1789 -2.1789 -2.1063 -2.1063 -1.7517 -1.7517 -1.6427 -1.6427 -1.5349 -1.5349 5.0160 5.0160 6.0446 6.0446 6.7604 6.7604 6.9941 6.9941 7.5101 7.5101 7.5539 7.5539 7.7946 7.7946 7.8250 7.8250 8.1722 8.1722 8.3292 8.3292 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.6992 ( 13558 PWs) bands (ev): -20.6019 -20.6019 -20.4467 -20.4467 -19.9876 -19.9876 -19.8820 -19.8820 -19.6814 -19.6814 -19.6183 -19.6183 -18.9734 -18.9734 -18.9599 -18.9599 -18.7196 -18.7196 -18.7097 -18.7097 -18.6899 -18.6899 -18.6807 -18.6807 -9.7860 -9.7860 -9.6905 -9.6905 -9.2909 -9.2909 -8.9382 -8.9382 -8.2635 -8.2635 -8.0009 -8.0009 -6.7548 -6.7548 -6.6299 -6.6299 -6.4104 -6.4104 -6.3615 -6.3615 -6.3486 -6.3486 -6.2833 -6.2833 -5.1470 -5.1470 -5.1096 -5.1096 -4.4303 -4.4303 -4.3290 -4.3290 -4.0052 -4.0052 -3.9661 -3.9661 -3.9289 -3.9289 -3.8145 -3.8145 -3.5055 -3.5055 -3.4956 -3.4956 -3.3679 -3.3679 -3.3588 -3.3588 -3.1074 -3.1074 -3.0187 -3.0187 -2.6451 -2.6451 -2.5047 -2.5047 -2.4492 -2.4492 -2.4113 -2.4113 -2.3924 -2.3924 -2.2546 -2.2546 -2.0396 -2.0396 -2.0094 -2.0094 -1.8679 -1.8679 -1.8358 -1.8358 5.8484 5.8484 6.6896 6.6896 6.9576 6.9576 7.2151 7.2151 7.5101 7.5101 7.5658 7.5658 7.7376 7.7376 7.9554 7.9554 8.2144 8.2144 8.2819 8.2819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13575 PWs) bands (ev): -20.7443 -20.7443 -20.7438 -20.7438 -20.3425 -20.3425 -19.4469 -19.4469 -19.4462 -19.4462 -18.9974 -18.9974 -18.9972 -18.9972 -18.9894 -18.9894 -18.9122 -18.9122 -18.7111 -18.7111 -18.7048 -18.7048 -18.6669 -18.6669 -10.6999 -10.6999 -10.1801 -10.1801 -10.1786 -10.1786 -7.6359 -7.6359 -7.2966 -7.2966 -7.2964 -7.2964 -7.0932 -7.0932 -6.9820 -6.9820 -6.9733 -6.9733 -6.6071 -6.6071 -6.6050 -6.6050 -6.3911 -6.3911 -5.1525 -5.1525 -5.1517 -5.1517 -4.0523 -4.0523 -4.0476 -4.0476 -3.8987 -3.8987 -3.8397 -3.8397 -3.8119 -3.8119 -3.6273 -3.6273 -3.6267 -3.6267 -3.5318 -3.5318 -3.5314 -3.5314 -3.3131 -3.3131 -3.3055 -3.3055 -2.8864 -2.8864 -2.4494 -2.4494 -2.4085 -2.4085 -2.3946 -2.3946 -2.3912 -2.3912 -2.2368 -2.2368 -2.2278 -2.2278 -1.8131 -1.8131 -1.7026 -1.7026 -1.5218 -1.5218 -1.5131 -1.5131 5.2744 5.2744 5.2760 5.2760 5.8671 5.8671 7.3852 7.3852 7.3873 7.3873 7.5025 7.5025 7.6420 7.6420 7.9821 7.9821 7.9828 7.9828 8.2702 8.2702 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3496 ( 13533 PWs) bands (ev): -20.6769 -20.6769 -20.6766 -20.6766 -20.2491 -20.2491 -19.5629 -19.5629 -19.5620 -19.5620 -19.2399 -19.2399 -18.9818 -18.9818 -18.9818 -18.9818 -18.7886 -18.7886 -18.7076 -18.7076 -18.7011 -18.7011 -18.6705 -18.6705 -10.4435 -10.4435 -9.9686 -9.9686 -9.9673 -9.9673 -8.1428 -8.1428 -7.6183 -7.6183 -7.6171 -7.6171 -6.8003 -6.8003 -6.7961 -6.7961 -6.7318 -6.7318 -6.5398 -6.5398 -6.5393 -6.5393 -6.3343 -6.3343 -5.1450 -5.1450 -5.1444 -5.1444 -4.2190 -4.2190 -4.2170 -4.2170 -3.9221 -3.9221 -3.9113 -3.9113 -3.7603 -3.7603 -3.6017 -3.6017 -3.5984 -3.5984 -3.5278 -3.5278 -3.5259 -3.5259 -3.2828 -3.2828 -3.2722 -3.2722 -2.9694 -2.9694 -2.4600 -2.4600 -2.4383 -2.4383 -2.4114 -2.4114 -2.4072 -2.4072 -2.2863 -2.2863 -2.2777 -2.2777 -1.9447 -1.9447 -1.7464 -1.7464 -1.6794 -1.6794 -1.6704 -1.6704 5.5728 5.5728 5.5741 5.5741 6.0751 6.0751 7.5400 7.5400 7.5405 7.5405 7.5814 7.5814 8.0689 8.0689 8.1853 8.1854 8.1895 8.1897 8.3845 8.3849 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.6992 ( 13599 PWs) bands (ev): -20.5337 -20.5337 -20.5336 -20.5336 -19.9878 -19.9878 -19.7744 -19.7744 -19.7730 -19.7730 -19.6180 -19.6180 -18.9654 -18.9654 -18.9654 -18.9654 -18.7169 -18.7169 -18.7029 -18.7029 -18.6961 -18.6961 -18.6836 -18.6836 -9.7831 -9.7831 -9.5273 -9.5273 -9.5267 -9.5267 -8.9484 -8.9484 -8.0739 -8.0739 -8.0737 -8.0737 -6.7003 -6.7003 -6.7001 -6.7001 -6.3958 -6.3958 -6.3912 -6.3912 -6.3723 -6.3723 -6.2584 -6.2584 -5.1224 -5.1224 -5.1221 -5.1221 -4.4018 -4.4018 -4.4016 -4.4016 -3.9720 -3.9720 -3.9524 -3.9524 -3.7634 -3.7634 -3.7582 -3.7582 -3.6507 -3.6507 -3.4691 -3.4691 -3.4685 -3.4685 -3.3257 -3.3257 -3.2323 -3.2323 -3.2207 -3.2207 -2.4927 -2.4927 -2.4811 -2.4811 -2.4639 -2.4639 -2.4588 -2.4588 -2.3101 -2.3101 -2.3054 -2.3054 -1.9730 -1.9730 -1.8920 -1.8920 -1.8852 -1.8852 -1.8578 -1.8578 6.3287 6.3287 6.3293 6.3293 6.6409 6.6409 7.2508 7.2508 7.2509 7.2509 7.3540 7.3540 8.1634 8.1634 8.1652 8.1652 8.4966 8.4966 8.5108 8.5108 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.1615 ev ! total energy = -459.32999167 Ry Harris-Foulkes estimate = -459.32999168 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -567.43812548 Ry hartree contribution = 321.60853894 Ry xc contribution = -129.36968657 Ry ewald contribution = -84.13071857 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file SiO2.save init_run : 2.93s CPU 3.08s WALL ( 1 calls) electrons : 177.55s CPU 178.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.38s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 150.88s CPU 151.94s WALL ( 25 calls) sum_band : 23.32s CPU 23.48s WALL ( 25 calls) v_of_rho : 0.33s CPU 0.32s WALL ( 26 calls) v_h : 0.04s CPU 0.03s WALL ( 26 calls) v_xc : 0.30s CPU 0.29s WALL ( 26 calls) newd : 2.68s CPU 2.72s WALL ( 26 calls) mix_rho : 0.23s CPU 0.23s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 459 calls) cegterg : 147.26s CPU 148.21s WALL ( 225 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.96s WALL ( 225 calls) addusdens : 1.48s CPU 1.50s WALL ( 25 calls) Called by *egterg: h_psi : 97.51s CPU 98.41s WALL ( 893 calls) s_psi : 5.62s CPU 5.60s WALL ( 893 calls) g_psi : 0.13s CPU 0.10s WALL ( 659 calls) cdiaghg : 32.39s CPU 32.54s WALL ( 884 calls) cegterg:over : 5.70s CPU 5.70s WALL ( 659 calls) cegterg:upda : 3.40s CPU 3.43s WALL ( 659 calls) cegterg:last : 1.35s CPU 1.35s WALL ( 226 calls) cdiaghg:chol : 1.22s CPU 1.27s WALL ( 884 calls) cdiaghg:inve : 1.02s CPU 0.96s WALL ( 884 calls) cdiaghg:para : 2.22s CPU 2.28s WALL ( 1768 calls) Called by h_psi: h_psi:vloc : 84.85s CPU 85.65s WALL ( 893 calls) h_psi:vnl : 12.46s CPU 12.54s WALL ( 893 calls) add_vuspsi : 6.15s CPU 6.10s WALL ( 893 calls) General routines calbec : 8.72s CPU 8.85s WALL ( 1118 calls) fft : 0.81s CPU 0.79s WALL ( 790 calls) ffts : 0.13s CPU 0.13s WALL ( 204 calls) fftw : 97.99s CPU 98.79s WALL ( 329740 calls) interpolate : 0.34s CPU 0.33s WALL ( 204 calls) Parallel routines fft_scatter : 64.24s CPU 64.88s WALL ( 330734 calls) PWSCF : 3m 5.30s CPU 3m11.10s WALL This run was terminated on: 8:36:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=