Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:48 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 1286 561 91 Max 59 34 10 1290 580 94 Sum 2085 1201 357 46357 20497 3369 bravais-lattice index = 14 lattice parameter (alat) = 8.9796 a.u. unit-cell volume = 470.5025 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 8.979600 celldm(2)= 1.000000 celldm(3)= 0.649817 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.649817 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.538895 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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) Ta 13.00 180.94790 Ta( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3249085 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3249085 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3249085 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3249085 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3249085 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3249085 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3249085 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3249085 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1923619), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.3847238), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.5770856), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.7694475), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1923619), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.3847238), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.5770856), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.7694475), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1923619), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.3847238), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.5770856), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.7694475), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1923619), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.3847238), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.5770856), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.7694475), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1923619), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.3847238), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.5770856), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.7694475), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1923619), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.3847238), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.5770856), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.7694475), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 46357 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 20497 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 148, 60) NL pseudopotentials 0.14 Mb ( 74, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1287) G-vector shells 0.00 Mb ( 612) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 148, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.36 Mb ( 2916, 8) Initial potential from superposition of free atoms starting charge 49.99834, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -410.20244094 Ry Harris-Foulkes estimate = -411.83444892 Ry estimated scf accuracy < 2.11219389 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 4.1 total cpu time spent up to now is 8.7 secs total energy = -410.17052418 Ry Harris-Foulkes estimate = -412.56201634 Ry estimated scf accuracy < 5.97768467 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 4.9 total cpu time spent up to now is 12.0 secs total energy = -411.38730736 Ry Harris-Foulkes estimate = -411.40290200 Ry estimated scf accuracy < 0.05001252 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.8 total cpu time spent up to now is 14.7 secs total energy = -411.39700082 Ry Harris-Foulkes estimate = -411.40598736 Ry estimated scf accuracy < 0.01834652 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 4.0 total cpu time spent up to now is 17.8 secs total energy = -411.40296719 Ry Harris-Foulkes estimate = -411.40414881 Ry estimated scf accuracy < 0.00303858 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-06, avg # of iterations = 2.1 total cpu time spent up to now is 19.9 secs total energy = -411.40291318 Ry Harris-Foulkes estimate = -411.40322333 Ry estimated scf accuracy < 0.00049856 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 4.2 total cpu time spent up to now is 23.5 secs total energy = -411.40328310 Ry Harris-Foulkes estimate = -411.40352929 Ry estimated scf accuracy < 0.00066869 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-07, avg # of iterations = 1.3 total cpu time spent up to now is 25.3 secs total energy = -411.40329249 Ry Harris-Foulkes estimate = -411.40332891 Ry estimated scf accuracy < 0.00012939 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-07, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -411.40336251 Ry Harris-Foulkes estimate = -411.40336260 Ry estimated scf accuracy < 0.00000771 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.5 total cpu time spent up to now is 30.4 secs total energy = -411.40336089 Ry Harris-Foulkes estimate = -411.40336261 Ry estimated scf accuracy < 0.00000749 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 32.2 secs total energy = -411.40336068 Ry Harris-Foulkes estimate = -411.40336111 Ry estimated scf accuracy < 0.00000292 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 34.3 secs total energy = -411.40336087 Ry Harris-Foulkes estimate = -411.40336091 Ry estimated scf accuracy < 0.00000086 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.1 total cpu time spent up to now is 36.3 secs total energy = -411.40336078 Ry Harris-Foulkes estimate = -411.40336090 Ry estimated scf accuracy < 0.00000070 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.4 total cpu time spent up to now is 38.2 secs total energy = -411.40336074 Ry Harris-Foulkes estimate = -411.40336081 Ry estimated scf accuracy < 0.00000035 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-10, avg # of iterations = 3.5 total cpu time spent up to now is 40.8 secs total energy = -411.40336080 Ry Harris-Foulkes estimate = -411.40336080 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 2.4 total cpu time spent up to now is 42.9 secs total energy = -411.40336079 Ry Harris-Foulkes estimate = -411.40336080 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-11, avg # of iterations = 1.2 total cpu time spent up to now is 44.7 secs total energy = -411.40336079 Ry Harris-Foulkes estimate = -411.40336079 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-11, avg # of iterations = 2.3 total cpu time spent up to now is 46.7 secs total energy = -411.40336079 Ry Harris-Foulkes estimate = -411.40336079 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 2.9 total cpu time spent up to now is 49.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2585 PWs) bands (ev): -55.4734 -55.4734 -55.4653 -55.4653 -28.3959 -28.3959 -28.3280 -28.3280 -19.9840 -19.9840 -19.7551 -19.7551 -19.6409 -19.6409 -19.5763 -19.5763 -7.5210 -7.5210 -6.6070 -6.6070 -5.6252 -5.6252 -5.2365 -5.2365 4.4032 4.4032 4.8445 4.8445 5.7122 5.7122 6.7588 6.7588 6.7962 6.7962 8.2360 8.2360 8.5081 8.5081 8.7754 8.7754 9.6915 9.6915 9.8671 9.8671 9.9076 9.9076 10.5740 10.5740 13.4072 13.4072 13.8098 13.8098 14.7487 14.7487 15.1598 15.1598 15.3001 15.3001 16.9185 16.9185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1924 ( 2549 PWs) bands (ev): -55.4697 -55.4697 -55.4623 -55.4623 -28.4041 -28.4041 -28.3417 -28.3417 -19.9593 -19.9593 -19.8122 -19.8122 -19.6493 -19.6493 -19.6416 -19.6416 -7.3395 -7.3395 -6.4939 -6.4939 -5.7102 -5.7102 -5.3666 -5.3666 4.6798 4.6798 5.0472 5.0472 5.8837 5.8837 6.6490 6.6490 6.6706 6.6706 8.2578 8.2578 8.4784 8.4784 8.8049 8.8049 9.1219 9.1219 9.6044 9.6044 9.6643 9.6643 10.4505 10.4505 13.7562 13.7562 14.2665 14.2665 14.6895 14.6895 15.1731 15.1731 15.2938 15.2938 17.4342 17.4342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3847 ( 2549 PWs) bands (ev): -55.4611 -55.4611 -55.4553 -55.4553 -28.4235 -28.4235 -28.3765 -28.3765 -19.9532 -19.9532 -19.9255 -19.9255 -19.7882 -19.7882 -19.6368 -19.6368 -6.8852 -6.8852 -6.2657 -6.2657 -5.8823 -5.8823 -5.6789 -5.6789 5.3893 5.3893 5.5341 5.5341 6.3849 6.3849 6.5265 6.5265 6.6384 6.6384 7.2841 7.2841 7.9756 7.9756 8.8597 8.8597 9.0159 9.0159 9.0675 9.0675 9.2526 9.2526 10.0012 10.0012 14.4871 14.4871 14.6735 14.6735 15.1975 15.1975 15.4024 15.4024 15.4497 15.4497 17.3039 17.3039 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 0.1891 0.1891 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 0.5771 ( 2548 PWs) bands (ev): -55.4520 -55.4520 -55.4488 -55.4488 -28.4404 -28.4404 -28.4153 -28.4153 -20.0823 -20.0823 -20.0390 -20.0390 -19.7579 -19.7579 -19.6449 -19.6449 -6.3786 -6.3786 -6.2188 -6.2188 -5.9940 -5.9940 -5.9101 -5.9101 5.9411 5.9411 6.1126 6.1126 6.4864 6.4864 6.7403 6.7403 6.8012 6.8012 7.1530 7.1530 7.1771 7.1771 8.2182 8.2182 8.3163 8.3163 9.1785 9.1785 9.2912 9.2912 9.4446 9.4446 14.9633 14.9633 15.3264 15.3264 15.7123 15.7123 15.8515 15.8515 16.1024 16.1024 16.5627 16.5627 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 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 0.0000-0.7694 ( 2532 PWs) bands (ev): -55.4471 -55.4471 -55.4471 -55.4471 -28.4396 -28.4396 -28.4396 -28.4396 -20.1187 -20.1187 -20.1187 -20.1187 -19.6861 -19.6861 -19.6861 -19.6861 -6.2239 -6.2239 -6.2239 -6.2239 -5.9807 -5.9807 -5.9807 -5.9807 6.0349 6.0349 6.0349 6.0349 6.7417 6.7417 6.7417 6.7417 6.9806 6.9806 6.9806 6.9806 7.8844 7.8844 7.8844 7.8844 8.1581 8.1581 8.1581 8.1581 9.4393 9.4393 9.4393 9.4393 15.5604 15.5604 15.5604 15.5604 15.8302 15.8302 15.8302 15.8302 16.4150 16.4150 16.4150 16.4150 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 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 0.2000-0.0000 ( 2569 PWs) bands (ev): -55.4726 -55.4726 -55.4660 -55.4660 -28.3894 -28.3894 -28.3346 -28.3346 -19.9568 -19.9568 -19.7553 -19.7553 -19.6593 -19.6593 -19.5905 -19.5905 -7.3571 -7.3571 -6.5348 -6.5348 -5.7649 -5.7649 -5.4156 -5.4156 4.7475 4.7475 5.1156 5.1156 5.9714 5.9714 6.8021 6.8021 6.8375 6.8375 7.9145 7.9145 8.2195 8.2195 8.7216 8.7216 9.2359 9.2359 9.4887 9.4887 9.6757 9.6757 10.4201 10.4201 13.7441 13.7441 13.9991 13.9991 15.0673 15.0673 15.4282 15.4282 15.5423 15.5423 17.4884 17.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1924 ( 2566 PWs) bands (ev): -55.4691 -55.4691 -55.4630 -55.4630 -28.3984 -28.3984 -28.3477 -28.3477 -19.9376 -19.9376 -19.8048 -19.8048 -19.6756 -19.6756 -19.6495 -19.6495 -7.1892 -7.1892 -6.4245 -6.4245 -5.8363 -5.8363 -5.5224 -5.5224 4.9770 4.9770 5.3090 5.3090 6.0800 6.0800 6.6441 6.6441 6.7891 6.7891 8.0696 8.0696 8.2214 8.2214 8.5152 8.5152 8.6774 8.6774 9.4772 9.4772 9.5652 9.5652 10.3228 10.3228 14.0844 14.0844 14.4303 14.4303 14.8028 14.8028 15.3710 15.3710 15.5934 15.5934 17.5833 17.5833 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 0.9382 0.9382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.3847 ( 2559 PWs) bands (ev): -55.4606 -55.4606 -55.4559 -55.4559 -28.4196 -28.4196 -28.3807 -28.3807 -19.9727 -19.9727 -19.8937 -19.8937 -19.7875 -19.7875 -19.6522 -19.6522 -6.7963 -6.7963 -6.2735 -6.2735 -5.9300 -5.9300 -5.7266 -5.7266 5.5000 5.5000 5.7252 5.7252 6.3163 6.3163 6.5830 6.5830 7.0074 7.0074 7.2212 7.2212 7.4777 7.4777 8.5639 8.5639 8.9015 8.9015 9.1844 9.1844 9.2743 9.2743 10.0105 10.0105 14.4102 14.4102 14.8246 14.8246 15.2679 15.2679 15.4009 15.4009 15.8076 15.8076 17.1468 17.1468 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 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.5771 ( 2560 PWs) bands (ev): -55.4517 -55.4517 -55.4491 -55.4491 -28.4395 -28.4395 -28.4166 -28.4166 -20.1052 -20.1052 -20.0213 -20.0213 -19.7472 -19.7472 -19.6505 -19.6505 -6.5171 -6.5171 -6.3563 -6.3563 -5.9301 -5.9301 -5.6658 -5.6658 5.9010 5.9010 5.9172 5.9172 6.1561 6.1561 6.5694 6.5694 6.9890 6.9890 7.1502 7.1502 7.7331 7.7331 8.2373 8.2373 8.5935 8.5935 9.1283 9.1283 9.2872 9.2872 9.4184 9.4184 14.4537 14.4537 15.1646 15.1646 15.6888 15.6888 16.1298 16.1298 16.1881 16.1881 16.6932 16.6932 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 0.7315 0.7315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.7694 ( 2532 PWs) bands (ev): -55.4471 -55.4471 -55.4471 -55.4471 -28.4454 -28.4454 -28.4340 -28.4340 -20.1602 -20.1602 -20.0829 -20.0829 -19.6974 -19.6974 -19.6679 -19.6679 -6.4910 -6.4910 -6.4384 -6.4384 -5.8261 -5.8261 -5.6022 -5.6022 5.7852 5.7852 5.8112 5.8112 6.3176 6.3176 6.3644 6.3644 7.2631 7.2631 7.3759 7.3759 8.0010 8.0010 8.2253 8.2253 8.5722 8.5722 8.6024 8.6024 9.2552 9.2552 9.2556 9.2556 14.7694 14.7694 14.8823 14.8823 16.1689 16.1689 16.2178 16.2178 16.5010 16.5010 16.5876 16.5876 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 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 0.4000-0.0000 ( 2568 PWs) bands (ev): -55.4705 -55.4705 -55.4680 -55.4680 -28.3727 -28.3727 -28.3518 -28.3518 -19.8851 -19.8851 -19.7986 -19.7986 -19.6619 -19.6619 -19.6260 -19.6260 -6.9261 -6.9261 -6.4885 -6.4885 -6.0072 -6.0072 -5.7795 -5.7795 5.5386 5.5386 5.7359 5.7359 6.7254 6.7254 6.8835 6.8835 6.9073 6.9073 7.2079 7.2079 7.4247 7.4247 7.9433 7.9433 8.7425 8.7425 9.0366 9.0366 9.6947 9.6947 10.0425 10.0425 14.1907 14.1907 14.2509 14.2509 15.7478 15.7478 15.9262 15.9262 16.0087 16.0087 16.8591 16.8591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1924 ( 2570 PWs) bands (ev): -55.4672 -55.4672 -55.4649 -55.4649 -28.3835 -28.3835 -28.3630 -28.3630 -19.8842 -19.8842 -19.8080 -19.8080 -19.7045 -19.7045 -19.6785 -19.6785 -6.7917 -6.7917 -6.3550 -6.3550 -6.0820 -6.0820 -5.8417 -5.8417 5.6964 5.6964 5.9602 5.9602 6.4424 6.4424 6.4938 6.4938 7.0387 7.0387 7.5881 7.5881 7.7453 7.7453 7.8802 7.8802 8.1839 8.1839 8.7967 8.7967 9.7764 9.7764 10.0661 10.0661 14.5400 14.5400 14.6386 14.6386 15.3297 15.3297 15.6499 15.6499 16.1888 16.1888 16.8822 16.8822 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.3847 ( 2564 PWs) bands (ev): -55.4591 -55.4591 -55.4574 -55.4574 -28.4101 -28.4101 -28.3906 -28.3906 -19.9838 -19.9838 -19.8696 -19.8696 -19.7668 -19.7668 -19.6897 -19.6897 -6.5743 -6.5743 -6.3528 -6.3528 -6.0182 -6.0182 -5.8043 -5.8043 5.8382 5.8382 6.0778 6.0778 6.4035 6.4035 6.6358 6.6358 6.7922 6.7922 7.0535 7.0535 7.6778 7.6778 8.1619 8.1619 8.3842 8.3842 8.9226 8.9226 9.6252 9.6252 9.8769 9.8769 14.5748 14.5748 14.9855 14.9855 15.3764 15.3764 15.5142 15.5142 16.3407 16.3407 16.8237 16.8237 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.5771 ( 2553 PWs) bands (ev): -55.4509 -55.4509 -55.4499 -55.4499 -28.4375 -28.4375 -28.4188 -28.4188 -20.1279 -20.1279 -20.0076 -20.0076 -19.7234 -19.7234 -19.6650 -19.6650 -6.6159 -6.6159 -6.5595 -6.5595 -5.7594 -5.7594 -5.4820 -5.4820 5.6740 5.6740 5.7945 5.7945 6.0550 6.0550 6.1285 6.1285 7.2027 7.2027 7.7027 7.7027 7.9114 7.9114 8.4433 8.4433 8.7175 8.7175 8.8985 8.8985 9.3228 9.3228 9.6320 9.6320 14.0595 14.0595 14.4435 14.4435 16.0150 16.0150 16.2159 16.2159 16.4683 16.4683 16.7783 16.7783 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 0.8520 0.8520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.7694 ( 2562 PWs) bands (ev): -55.4472 -55.4472 -55.4472 -55.4472 -28.4492 -28.4492 -28.4307 -28.4307 -20.1876 -20.1876 -20.0651 -20.0651 -19.6998 -19.6998 -19.6545 -19.6545 -6.6673 -6.6673 -6.6611 -6.6611 -5.6150 -5.6150 -5.3297 -5.3297 5.4369 5.4369 5.4396 5.4396 6.1287 6.1287 6.1369 6.1369 7.3925 7.3925 7.8726 7.8726 8.3618 8.3618 8.4964 8.4964 8.7463 8.7463 8.8079 8.8079 9.3589 9.3589 9.3756 9.3756 13.9630 13.9630 14.0685 14.0685 16.3429 16.3429 16.3843 16.3843 16.6214 16.6214 16.8063 16.8063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2556 PWs) bands (ev): -55.4719 -55.4719 -55.4666 -55.4666 -28.3844 -28.3844 -28.3400 -28.3400 -19.9396 -19.9396 -19.7668 -19.7668 -19.6678 -19.6678 -19.5910 -19.5910 -7.2627 -7.2627 -6.4684 -6.4684 -5.9488 -5.9488 -5.4196 -5.4196 4.6023 4.6023 5.6871 5.6871 6.2128 6.2128 6.7490 6.7490 6.9074 6.9074 7.2763 7.2763 8.3775 8.3775 8.7169 8.7169 9.0247 9.0247 9.4067 9.4067 9.5650 9.5650 10.2592 10.2592 13.6283 13.6283 14.2237 14.2237 15.1924 15.1924 15.4217 15.4217 15.9180 15.9180 17.5014 17.5014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1924 ( 2554 PWs) bands (ev): -55.4685 -55.4685 -55.4636 -55.4636 -28.3937 -28.3937 -28.3526 -28.3526 -19.9252 -19.9252 -19.8027 -19.8027 -19.6977 -19.6977 -19.6446 -19.6446 -7.0997 -7.0997 -6.3485 -6.3485 -6.0144 -6.0144 -5.5299 -5.5299 4.8364 4.8364 5.8662 5.8662 6.2109 6.2109 6.5855 6.5855 6.8058 6.8058 7.7106 7.7106 7.9904 7.9904 8.6101 8.6101 8.7075 8.7075 9.4031 9.4031 9.5122 9.5122 10.1476 10.1476 13.9975 13.9975 14.5803 14.5803 14.8317 14.8317 15.6314 15.6314 15.7871 15.7871 17.3615 17.3615 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.3847 ( 2561 PWs) bands (ev): -55.4601 -55.4601 -55.4563 -55.4563 -28.4163 -28.4163 -28.3842 -28.3842 -19.9763 -19.9763 -19.8882 -19.8882 -19.7799 -19.7799 -19.6637 -19.6637 -6.7269 -6.7269 -6.2900 -6.2900 -5.9624 -5.9624 -5.7504 -5.7504 5.4125 5.4125 6.0141 6.0141 6.1980 6.1980 6.6966 6.6966 6.8997 6.8997 7.1835 7.1835 7.6748 7.6748 8.3060 8.3060 8.9187 8.9187 9.0425 9.0425 9.4182 9.4182 9.9858 9.9858 14.3447 14.3447 14.8309 14.8309 15.3070 15.3070 15.6142 15.6142 15.8653 15.8653 16.9991 16.9991 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5771 ( 2550 PWs) bands (ev): -55.4514 -55.4514 -55.4494 -55.4494 -28.4383 -28.4383 -28.4179 -28.4179 -20.1102 -20.1102 -20.0187 -20.0187 -19.7393 -19.7393 -19.6568 -19.6568 -6.6062 -6.6062 -6.1925 -6.1925 -6.0866 -6.0866 -5.5696 -5.5696 5.8052 5.8052 5.9707 5.9707 6.1378 6.1378 6.3277 6.3277 6.7043 6.7043 7.7330 7.7330 7.8619 7.8619 8.2559 8.2559 8.4914 8.4914 9.1470 9.1470 9.2925 9.2925 9.5738 9.5738 14.2630 14.2630 15.3300 15.3300 15.5906 15.5906 15.8670 15.8670 16.2573 16.2573 16.8146 16.8146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.7694 ( 2552 PWs) bands (ev): -55.4471 -55.4471 -55.4471 -55.4471 -28.4464 -28.4464 -28.4333 -28.4333 -20.1669 -20.1669 -20.0782 -20.0782 -19.7000 -19.7000 -19.6644 -19.6644 -6.6648 -6.6648 -6.2118 -6.2118 -6.0154 -6.0154 -5.4439 -5.4439 5.4919 5.4919 6.1251 6.1251 6.2108 6.2108 6.3298 6.3298 6.5931 6.5931 7.7833 7.7833 8.2863 8.2863 8.4860 8.4860 8.4955 8.4955 8.9132 8.9132 9.0465 9.0465 9.3778 9.3778 14.3443 14.3443 15.3245 15.3245 15.4318 15.4318 16.3516 16.3516 16.4920 16.4920 16.8566 16.8566 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2571 PWs) bands (ev): -55.4703 -55.4703 -55.4683 -55.4683 -28.3709 -28.3709 -28.3540 -28.3540 -19.8906 -19.8906 -19.8222 -19.8222 -19.6471 -19.6471 -19.6109 -19.6109 -6.9936 -6.9936 -6.6230 -6.6230 -5.9195 -5.9195 -5.6095 -5.6095 4.9178 4.9178 5.6379 5.6379 6.7798 6.7798 6.8763 6.8763 6.8928 6.8928 7.3329 7.3329 7.9231 7.9231 8.4888 8.4888 8.8674 8.8674 9.1735 9.1735 9.3865 9.3865 9.8232 9.8232 13.9034 13.9034 14.2311 14.2311 15.4781 15.4781 15.8611 15.8611 16.1308 16.1308 16.8619 16.8619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1924 ( 2560 PWs) bands (ev): -55.4670 -55.4670 -55.4651 -55.4651 -28.3817 -28.3817 -28.3651 -28.3651 -19.8906 -19.8906 -19.8285 -19.8285 -19.6941 -19.6941 -19.6618 -19.6618 -6.8491 -6.8491 -6.4969 -6.4969 -5.9839 -5.9839 -5.6966 -5.6966 5.1212 5.1212 5.8284 5.8284 6.4208 6.4208 6.5022 6.5022 7.2505 7.2505 7.7558 7.7558 7.8856 7.8856 8.3364 8.3364 8.5382 8.5382 8.9115 8.9115 9.5015 9.5015 9.8103 9.8103 14.2721 14.2721 14.5909 14.5909 15.2006 15.2006 15.6901 15.6901 16.1680 16.1680 16.7899 16.7899 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3847 ( 2559 PWs) bands (ev): -55.4589 -55.4589 -55.4575 -55.4575 -28.4085 -28.4085 -28.3924 -28.3924 -19.9786 -19.9786 -19.8875 -19.8875 -19.7524 -19.7524 -19.6926 -19.6926 -6.5570 -6.5570 -6.3807 -6.3807 -5.9915 -5.9915 -5.8058 -5.8058 5.5559 5.5559 5.9412 5.9412 6.2536 6.2536 6.5389 6.5389 6.9265 6.9265 7.4398 7.4398 7.8341 7.8341 8.3619 8.3619 8.6365 8.6365 8.8869 8.8869 9.4865 9.4865 9.7735 9.7735 14.6017 14.6017 14.9924 14.9924 15.2396 15.2396 15.5123 15.5123 16.1764 16.1764 16.6414 16.6414 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5771 ( 2548 PWs) bands (ev): -55.4508 -55.4508 -55.4500 -55.4500 -28.4360 -28.4360 -28.4205 -28.4205 -20.1172 -20.1172 -20.0162 -20.0162 -19.7213 -19.7213 -19.6720 -19.6720 -6.5898 -6.5898 -6.4144 -6.4144 -5.8729 -5.8729 -5.5548 -5.5548 5.6751 5.6751 5.7595 5.7595 6.1181 6.1181 6.3038 6.3038 6.8852 6.8852 7.5254 7.5254 8.1250 8.1250 8.4005 8.4005 8.6715 8.6715 9.0110 9.0110 9.4644 9.4644 9.7344 9.7344 14.1922 14.1922 14.6908 14.6908 15.8922 15.8922 16.0746 16.0746 16.2583 16.2583 16.6554 16.6554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.7694 ( 2556 PWs) bands (ev): -55.4472 -55.4472 -55.4471 -55.4471 -28.4477 -28.4477 -28.4323 -28.4323 -20.1757 -20.1757 -20.0725 -20.0725 -19.7009 -19.7009 -19.6613 -19.6613 -6.6660 -6.6660 -6.4691 -6.4691 -5.7570 -5.7570 -5.4089 -5.4089 5.4103 5.4103 5.6691 5.6691 6.1361 6.1361 6.3114 6.3114 6.9534 6.9534 7.6206 7.6206 8.2116 8.2116 8.4305 8.4305 8.7913 8.7913 9.1650 9.1650 9.4640 9.4640 9.5785 9.5785 14.0552 14.0552 14.4378 14.4378 15.9866 15.9866 16.3701 16.3701 16.5585 16.5585 16.7461 16.7461 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 0.8973 0.8973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2564 PWs) bands (ev): -55.4697 -55.4697 -55.4689 -55.4689 -28.3660 -28.3660 -28.3595 -28.3595 -19.8896 -19.8896 -19.8642 -19.8642 -19.6158 -19.6158 -19.5997 -19.5997 -7.0173 -7.0173 -6.8782 -6.8782 -5.6513 -5.6513 -5.5077 -5.5077 4.6157 4.6157 4.9174 4.9174 6.7055 6.7055 6.7571 6.7571 7.4657 7.4657 7.9586 7.9586 8.3961 8.3961 8.8024 8.8024 8.9418 8.9418 9.1542 9.1542 9.2820 9.2820 9.5414 9.5414 13.6301 13.6301 13.8883 13.8883 15.2690 15.2690 15.5056 15.5056 16.4525 16.4525 16.7444 16.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1924 ( 2573 PWs) bands (ev): -55.4664 -55.4664 -55.4657 -55.4657 -28.3770 -28.3770 -28.3703 -28.3703 -19.8915 -19.8915 -19.8659 -19.8659 -19.6662 -19.6662 -19.6512 -19.6512 -6.8658 -6.8658 -6.7366 -6.7366 -5.7407 -5.7407 -5.6120 -5.6120 4.8416 4.8416 5.1231 5.1231 6.4067 6.4067 6.4801 6.4801 7.8058 7.8058 8.2754 8.2754 8.5108 8.5108 8.5427 8.5427 8.7915 8.7915 8.9958 8.9958 9.1229 9.1229 9.3359 9.3359 14.0148 14.0148 14.2712 14.2712 15.1794 15.1794 15.4362 15.4362 16.3015 16.3015 16.5597 16.5597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3847 ( 2560 PWs) bands (ev): -55.4585 -55.4585 -55.4579 -55.4579 -28.4043 -28.4043 -28.3970 -28.3970 -19.9641 -19.9641 -19.9190 -19.9190 -19.7278 -19.7278 -19.7027 -19.7027 -6.5105 -6.5105 -6.4450 -6.4450 -5.9264 -5.9264 -5.8292 -5.8292 5.3932 5.3932 5.5556 5.5556 6.1300 6.1300 6.2657 6.2657 7.4668 7.4668 7.7772 7.7772 8.2279 8.2279 8.6469 8.6469 8.7948 8.7948 8.9042 8.9042 9.2405 9.2405 9.5290 9.5290 14.7703 14.7703 14.9365 14.9365 15.1566 15.1566 15.4270 15.4270 15.9022 15.9022 16.2191 16.2191 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 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 = 0.4000 0.4000 0.5771 ( 2555 PWs) bands (ev): -55.4505 -55.4505 -55.4502 -55.4502 -28.4323 -28.4323 -28.4245 -28.4245 -20.0920 -20.0920 -20.0384 -20.0384 -19.7127 -19.7127 -19.6883 -19.6883 -6.4241 -6.4241 -6.1802 -6.1802 -6.0852 -6.0852 -5.7668 -5.7668 5.6973 5.6973 5.8717 5.8717 6.0597 6.0597 6.3408 6.3408 6.8632 6.8632 7.2349 7.2349 8.0970 8.0970 8.3035 8.3035 8.8927 8.8927 9.1056 9.1056 9.6877 9.6877 9.8282 9.8282 14.6179 14.6179 15.2477 15.2477 15.3529 15.3529 15.8750 15.8750 16.0894 16.0894 16.2284 16.2284 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 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 = 0.4000 0.4000-0.7694 ( 2566 PWs) bands (ev): -55.4472 -55.4472 -55.4472 -55.4472 -28.4441 -28.4441 -28.4361 -28.4361 -20.1483 -20.1483 -20.0930 -20.0930 -19.6984 -19.6984 -19.6764 -19.6764 -6.4803 -6.4803 -6.2501 -6.2501 -5.9621 -5.9621 -5.6536 -5.6536 5.6068 5.6068 5.9703 5.9703 6.0574 6.0574 6.4254 6.4254 6.7030 6.7030 7.2223 7.2223 7.8882 7.8882 8.1694 8.1694 9.0919 9.0919 9.2322 9.2322 9.8263 9.8263 9.8831 9.8831 14.4626 14.4626 15.0632 15.0632 15.3521 15.3521 16.0542 16.0542 16.5569 16.5569 16.5847 16.5847 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 0.5859 0.5859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.4673 ev ! total energy = -411.40336079 Ry Harris-Foulkes estimate = -411.40336079 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.40293263 Ry hartree contribution = 72.57371316 Ry xc contribution = -111.68905850 Ry ewald contribution = -281.88491142 Ry smearing contrib. (-TS) = -0.00017140 Ry convergence has been achieved in 19 iterations Writing output data file TaO2.save init_run : 1.31s CPU 1.39s WALL ( 1 calls) electrons : 45.08s CPU 46.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.08s CPU 38.97s WALL ( 19 calls) sum_band : 6.20s CPU 6.33s WALL ( 19 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 20 calls) v_h : 0.01s CPU 0.00s WALL ( 20 calls) v_xc : 0.04s CPU 0.04s WALL ( 20 calls) newd : 0.72s CPU 0.72s WALL ( 20 calls) mix_rho : 0.04s CPU 0.04s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 1170 calls) cegterg : 36.96s CPU 37.56s WALL ( 570 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.43s WALL ( 570 calls) addusdens : 0.38s CPU 0.39s WALL ( 19 calls) Called by *egterg: h_psi : 20.12s CPU 20.74s WALL ( 2119 calls) s_psi : 1.41s CPU 1.32s WALL ( 2119 calls) g_psi : 0.06s CPU 0.04s WALL ( 1519 calls) cdiaghg : 12.67s CPU 12.69s WALL ( 2089 calls) cegterg:over : 1.00s CPU 1.06s WALL ( 1519 calls) cegterg:upda : 0.75s CPU 0.74s WALL ( 1519 calls) cegterg:last : 0.30s CPU 0.35s WALL ( 570 calls) cdiaghg:chol : 0.69s CPU 0.71s WALL ( 2089 calls) cdiaghg:inve : 0.40s CPU 0.43s WALL ( 2089 calls) cdiaghg:para : 0.66s CPU 0.73s WALL ( 4178 calls) Called by h_psi: h_psi:vloc : 16.89s CPU 17.40s WALL ( 2119 calls) h_psi:vnl : 3.19s CPU 3.29s WALL ( 2119 calls) add_vuspsi : 1.70s CPU 1.62s WALL ( 2119 calls) General routines calbec : 2.06s CPU 2.23s WALL ( 2689 calls) fft : 0.10s CPU 0.11s WALL ( 604 calls) ffts : 0.00s CPU 0.02s WALL ( 156 calls) fftw : 19.19s CPU 19.82s WALL ( 401048 calls) interpolate : 0.03s CPU 0.05s WALL ( 156 calls) Parallel routines fft_scatter : 9.11s CPU 9.40s WALL ( 401808 calls) PWSCF : 48.86s CPU 51.23s WALL This run was terminated on: 20:59:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=