Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 46 13 3518 1260 190 Max 93 47 14 3520 1283 193 Sum 3319 1675 475 126693 45767 6879 bravais-lattice index = 14 lattice parameter (alat) = 10.9612 a.u. unit-cell volume = 931.2251 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.961161 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 126693 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 45767 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 326, 86) NL pseudopotentials 0.55 Mb ( 163, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3519) G-vector shells 0.01 Mb ( 772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 326, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 222, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 71.96277, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 89.1 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 10.6 secs total energy = -432.99072631 Ry Harris-Foulkes estimate = -438.16282740 Ry estimated scf accuracy < 6.50505731 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-03, avg # of iterations = 5.9 total cpu time spent up to now is 19.5 secs total energy = -427.19166307 Ry Harris-Foulkes estimate = -446.06019127 Ry estimated scf accuracy < 72.96420203 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-03, avg # of iterations = 6.5 total cpu time spent up to now is 27.5 secs total energy = -436.59172744 Ry Harris-Foulkes estimate = -438.10128352 Ry estimated scf accuracy < 3.98954909 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-03, avg # of iterations = 2.3 total cpu time spent up to now is 32.0 secs total energy = -436.91777526 Ry Harris-Foulkes estimate = -437.04341462 Ry estimated scf accuracy < 1.03051625 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 7.2 total cpu time spent up to now is 38.4 secs total energy = -436.80697082 Ry Harris-Foulkes estimate = -437.01420204 Ry estimated scf accuracy < 0.80612996 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 2.1 total cpu time spent up to now is 42.7 secs total energy = -436.69006460 Ry Harris-Foulkes estimate = -436.83228073 Ry estimated scf accuracy < 0.46150011 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 7.2 total cpu time spent up to now is 49.3 secs total energy = -436.77086376 Ry Harris-Foulkes estimate = -436.78894079 Ry estimated scf accuracy < 0.50528548 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.1 total cpu time spent up to now is 53.3 secs total energy = -436.78132639 Ry Harris-Foulkes estimate = -436.77880402 Ry estimated scf accuracy < 0.07426965 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 6.4 total cpu time spent up to now is 59.4 secs total energy = -436.78313107 Ry Harris-Foulkes estimate = -436.79296574 Ry estimated scf accuracy < 0.45064175 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -436.78397228 Ry Harris-Foulkes estimate = -436.78566548 Ry estimated scf accuracy < 0.13410175 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.3 secs total energy = -436.78114969 Ry Harris-Foulkes estimate = -436.78437698 Ry estimated scf accuracy < 0.09443434 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 71.3 secs total energy = -436.78228763 Ry Harris-Foulkes estimate = -436.78186507 Ry estimated scf accuracy < 0.03766252 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.6 total cpu time spent up to now is 75.5 secs total energy = -436.78070245 Ry Harris-Foulkes estimate = -436.78252140 Ry estimated scf accuracy < 0.04623852 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 79.4 secs total energy = -436.77931682 Ry Harris-Foulkes estimate = -436.78103428 Ry estimated scf accuracy < 0.02049932 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.3 total cpu time spent up to now is 83.5 secs total energy = -436.77991586 Ry Harris-Foulkes estimate = -436.77997703 Ry estimated scf accuracy < 0.00116951 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 8.0 total cpu time spent up to now is 90.0 secs total energy = -436.78005573 Ry Harris-Foulkes estimate = -436.78004095 Ry estimated scf accuracy < 0.00030710 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 3.6 total cpu time spent up to now is 94.9 secs total energy = -436.78007140 Ry Harris-Foulkes estimate = -436.78008223 Ry estimated scf accuracy < 0.00058267 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 1.1 total cpu time spent up to now is 98.9 secs total energy = -436.78006062 Ry Harris-Foulkes estimate = -436.78007814 Ry estimated scf accuracy < 0.00031313 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 1.1 total cpu time spent up to now is 102.8 secs total energy = -436.78008588 Ry Harris-Foulkes estimate = -436.78008101 Ry estimated scf accuracy < 0.00009118 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.7 total cpu time spent up to now is 107.0 secs total energy = -436.78009420 Ry Harris-Foulkes estimate = -436.78010566 Ry estimated scf accuracy < 0.00016564 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.0 secs total energy = -436.78010049 Ry Harris-Foulkes estimate = -436.78010083 Ry estimated scf accuracy < 0.00000483 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 5.4 total cpu time spent up to now is 118.5 secs total energy = -436.78010373 Ry Harris-Foulkes estimate = -436.78010431 Ry estimated scf accuracy < 0.00002021 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 122.5 secs total energy = -436.78010267 Ry Harris-Foulkes estimate = -436.78010380 Ry estimated scf accuracy < 0.00001241 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 1.3 total cpu time spent up to now is 126.5 secs total energy = -436.78010319 Ry Harris-Foulkes estimate = -436.78010321 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 5.2 total cpu time spent up to now is 134.8 secs total energy = -436.78010326 Ry Harris-Foulkes estimate = -436.78010329 Ry estimated scf accuracy < 0.00000013 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 138.8 secs total energy = -436.78010326 Ry Harris-Foulkes estimate = -436.78010327 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 4.6 total cpu time spent up to now is 145.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -40.3073 -40.3073 -19.2175 -19.2175 -18.7068 -18.7068 -18.7067 -18.7067 -15.8235 -15.8235 -14.7485 -14.7485 -9.2695 -9.2695 -9.0006 -9.0006 -9.0006 -9.0006 -7.6830 -7.6830 -7.6830 -7.6830 -5.0953 -5.0953 -3.2900 -3.2900 -1.9544 -1.9544 -1.9544 -1.9544 2.5582 2.5582 2.6921 2.6921 4.4991 4.4991 4.5173 4.5173 4.5173 4.5173 4.5591 4.5591 4.5591 4.5591 5.3897 5.3897 5.3897 5.3897 7.0963 7.0963 7.1943 7.1943 7.1943 7.1943 7.6081 7.6081 7.6081 7.6081 7.6238 7.6238 8.6426 8.6426 8.6611 8.6611 8.6611 8.6611 9.3725 9.3725 11.6581 11.6581 11.6581 11.6581 11.7191 11.7191 11.7191 11.7191 11.7204 11.7204 12.3527 12.3527 12.7452 12.7452 13.2833 13.2833 13.4846 13.4846 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 0.9984 0.9984 0.9984 0.9984 0.8776 0.8776 0.8776 0.8776 0.8669 0.8669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 5738 PWs) bands (ev): -40.3073 -40.3073 -19.2180 -19.2180 -18.7080 -18.7080 -18.7069 -18.7069 -15.7376 -15.7376 -14.8776 -14.8776 -9.1269 -9.1269 -8.9067 -8.9067 -8.7576 -8.7576 -7.8996 -7.8996 -7.8588 -7.8588 -5.8201 -5.8201 -2.6834 -2.6834 -1.5392 -1.5392 -1.2451 -1.2451 1.6410 1.6410 2.3197 2.3197 2.9039 2.9039 3.4761 3.4761 4.7319 4.7319 4.7729 4.7729 5.1987 5.1987 6.6480 6.6480 6.9627 6.9627 6.9853 6.9853 7.0456 7.0456 7.1495 7.1495 7.4384 7.4384 7.4484 7.4484 7.7024 7.7024 8.5428 8.5428 8.5736 8.5736 8.6455 8.6455 9.8158 9.8158 11.7012 11.7012 11.7066 11.7066 11.7971 11.7971 11.8941 11.8941 11.9601 11.9601 11.9698 11.9698 12.5347 12.5347 12.9166 12.9166 13.0930 13.0930 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 0.9638 0.9638 0.9471 0.9471 0.0226 0.0226 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 0.4899 ( 5720 PWs) bands (ev): -40.3073 -40.3073 -19.2189 -19.2189 -18.7099 -18.7099 -18.7072 -18.7072 -15.5020 -15.5020 -15.1790 -15.1790 -8.8049 -8.8049 -8.6388 -8.6388 -8.3586 -8.3586 -8.2484 -8.2484 -8.0299 -8.0299 -6.9849 -6.9849 -1.4690 -1.4690 -0.4411 -0.4411 0.0513 0.0513 0.2325 0.2325 1.0985 1.0985 1.6877 1.6877 2.2339 2.2339 5.2629 5.2629 5.3087 5.3087 5.7101 5.7101 6.2843 6.2843 6.2940 6.2940 7.5066 7.5066 7.5407 7.5407 7.5557 7.5557 7.8043 7.8043 7.8635 7.8635 7.9403 7.9403 8.2739 8.2739 9.0296 9.0296 9.5918 9.5918 10.5569 10.5569 10.7239 10.7239 11.2804 11.2804 11.4319 11.4319 11.7509 11.7509 11.7635 11.7635 12.0348 12.0348 12.2523 12.2523 12.3540 12.3540 12.3618 12.3618 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 0.4077 0.4077 0.2144 0.2144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 5738 PWs) bands (ev): -40.3073 -40.3073 -19.2180 -19.2180 -18.7080 -18.7080 -18.7069 -18.7069 -15.7376 -15.7376 -14.8776 -14.8776 -9.1269 -9.1269 -8.9067 -8.9067 -8.7576 -8.7576 -7.8996 -7.8996 -7.8588 -7.8588 -5.8201 -5.8201 -2.6834 -2.6834 -1.5392 -1.5392 -1.2451 -1.2451 1.6410 1.6410 2.3197 2.3197 2.9039 2.9039 3.4761 3.4761 4.7320 4.7320 4.7729 4.7729 5.1987 5.1987 6.6480 6.6480 6.9627 6.9627 6.9853 6.9853 7.0456 7.0456 7.1495 7.1495 7.4384 7.4384 7.4484 7.4484 7.7024 7.7024 8.5428 8.5428 8.5736 8.5736 8.6454 8.6454 9.8158 9.8158 11.7012 11.7012 11.7066 11.7066 11.7971 11.7971 11.8941 11.8941 11.9601 11.9601 11.9698 11.9698 12.5347 12.5347 12.9166 12.9166 13.0930 13.0930 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 0.9638 0.9638 0.9470 0.9470 0.0226 0.0226 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 0.2309 0.1633 ( 5746 PWs) bands (ev): -40.3073 -40.3073 -19.2182 -19.2182 -18.7082 -18.7082 -18.7072 -18.7072 -15.7175 -15.7175 -14.9008 -14.9008 -9.2115 -9.2115 -9.0129 -9.0129 -8.4365 -8.4365 -8.2173 -8.2173 -7.6761 -7.6761 -5.6813 -5.6813 -2.9373 -2.9373 -1.9032 -1.9032 -0.4500 -0.4500 0.8545 0.8545 2.2262 2.2262 3.2186 3.2186 4.0934 4.0934 5.0111 5.0111 5.0691 5.0691 5.2473 5.2473 5.3842 5.3842 6.9718 6.9718 7.0359 7.0359 7.2910 7.2910 7.3823 7.3823 7.4034 7.4034 7.4476 7.4476 7.4617 7.4617 8.4229 8.4229 8.4849 8.4849 8.6370 8.6370 10.2051 10.2051 11.2815 11.2815 11.7655 11.7655 11.8151 11.8151 11.9006 11.9006 11.9971 11.9971 12.0069 12.0069 12.5888 12.5888 12.7657 12.7657 13.2116 13.2116 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 0.1904 0.1904 0.0061 0.0061 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 0.2309 0.4082 ( 5728 PWs) bands (ev): -40.3073 -40.3073 -19.2190 -19.2190 -18.7097 -18.7097 -18.7077 -18.7077 -15.5578 -15.5578 -15.1011 -15.1011 -9.0796 -9.0796 -8.8857 -8.8857 -8.6873 -8.6873 -7.8637 -7.8637 -7.7443 -7.7443 -6.3454 -6.3454 -2.3232 -2.3232 -1.3479 -1.3479 -0.6236 -0.6236 0.9649 0.9649 1.9100 1.9100 2.1962 2.1962 3.1463 3.1463 5.1777 5.1777 5.4621 5.4621 5.7664 5.7664 6.4103 6.4103 6.7485 6.7485 6.8934 6.8934 6.9850 6.9850 7.4106 7.4106 7.6418 7.6418 7.7441 7.7441 7.7623 7.7623 8.2170 8.2170 8.5538 8.5538 8.8654 8.8654 9.8609 9.8609 11.2300 11.2300 11.6059 11.6059 11.8862 11.8862 11.9606 11.9606 12.0792 12.0792 12.2310 12.2310 12.2948 12.2948 12.3789 12.3789 12.7504 12.7504 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 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 0.2309-0.5715 ( 5723 PWs) bands (ev): -40.3073 -40.3073 -19.2193 -19.2193 -18.7101 -18.7101 -18.7080 -18.7080 -15.3738 -15.3738 -15.3063 -15.3063 -9.0281 -9.0281 -8.7586 -8.7586 -8.5016 -8.5016 -8.2802 -8.2802 -7.3367 -7.3367 -6.9329 -6.9329 -1.8741 -1.8741 -1.0995 -1.0995 -0.0642 -0.0642 0.5376 0.5376 1.3594 1.3594 1.8574 1.8574 2.7867 2.7867 5.4750 5.4750 5.5654 5.5654 5.9572 5.9572 6.3102 6.3102 6.3733 6.3733 7.1179 7.1179 7.2205 7.2205 7.2553 7.2553 7.7245 7.7245 7.8200 7.8200 7.9771 7.9771 8.1409 8.1409 8.6614 8.6614 9.3295 9.3295 10.3698 10.3698 10.9057 10.9057 11.1727 11.1727 11.7564 11.7564 11.8546 11.8546 11.9767 11.9767 12.1963 12.1963 12.3866 12.3866 12.3970 12.3970 12.4881 12.4881 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 0.3161 0.3161 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 5723 PWs) bands (ev): -40.3073 -40.3073 -19.2187 -19.2187 -18.7091 -18.7091 -18.7075 -18.7075 -15.6108 -15.6108 -15.0434 -15.0434 -9.1458 -9.1458 -8.6936 -8.6936 -8.3201 -8.3201 -8.2233 -8.2233 -8.0316 -8.0316 -6.2562 -6.2562 -2.5291 -2.5291 -0.8748 -0.8748 -0.0569 -0.0569 0.3907 0.3907 1.5244 1.5244 1.9961 1.9961 3.6843 3.6843 4.9412 4.9412 5.3313 5.3313 5.6182 5.6182 6.4230 6.4230 6.6118 6.6118 6.9502 6.9502 7.0370 7.0370 7.2107 7.2107 7.6677 7.6677 7.7955 7.7955 7.9093 7.9093 8.3979 8.3979 8.4288 8.4288 9.2164 9.2164 10.5558 10.5558 10.8990 10.8990 11.6082 11.6082 11.8296 11.8296 11.9016 11.9016 12.0477 12.0477 12.0745 12.0745 12.2528 12.2528 12.2636 12.2636 12.6902 12.6902 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 0.0021 0.0021 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 0.4619-0.1633 ( 5720 PWs) bands (ev): -40.3073 -40.3073 -19.2189 -19.2189 -18.7099 -18.7099 -18.7072 -18.7072 -15.5020 -15.5020 -15.1790 -15.1790 -8.8049 -8.8049 -8.6388 -8.6388 -8.3586 -8.3586 -8.2484 -8.2484 -8.0299 -8.0299 -6.9849 -6.9849 -1.4690 -1.4690 -0.4411 -0.4411 0.0513 0.0513 0.2325 0.2325 1.0985 1.0985 1.6877 1.6877 2.2339 2.2339 5.2629 5.2629 5.3087 5.3087 5.7102 5.7102 6.2842 6.2842 6.2940 6.2940 7.5067 7.5067 7.5407 7.5407 7.5557 7.5557 7.8042 7.8042 7.8634 7.8634 7.9403 7.9403 8.2739 8.2739 9.0296 9.0296 9.5918 9.5918 10.5569 10.5569 10.7239 10.7239 11.2803 11.2803 11.4319 11.4319 11.7509 11.7509 11.7635 11.7635 12.0348 12.0348 12.2523 12.2523 12.3540 12.3540 12.3618 12.3618 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 0.4075 0.4075 0.2142 0.2142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 5728 PWs) bands (ev): -40.3073 -40.3073 -19.2190 -19.2190 -18.7097 -18.7097 -18.7077 -18.7077 -15.5578 -15.5578 -15.1011 -15.1011 -9.0796 -9.0796 -8.8857 -8.8857 -8.6873 -8.6873 -7.8637 -7.8637 -7.7443 -7.7443 -6.3454 -6.3454 -2.3232 -2.3232 -1.3479 -1.3479 -0.6236 -0.6236 0.9649 0.9649 1.9100 1.9100 2.1962 2.1962 3.1463 3.1463 5.1777 5.1777 5.4621 5.4621 5.7665 5.7665 6.4103 6.4103 6.7485 6.7485 6.8934 6.8934 6.9849 6.9849 7.4106 7.4106 7.6418 7.6418 7.7441 7.7441 7.7623 7.7623 8.2170 8.2170 8.5538 8.5538 8.8654 8.8654 9.8609 9.8609 11.2300 11.2300 11.6059 11.6059 11.8862 11.8862 11.9606 11.9606 12.0792 12.0792 12.2310 12.2310 12.2948 12.2948 12.3789 12.3789 12.7504 12.7504 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 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 0.4619 0.3266 ( 5706 PWs) bands (ev): -40.3073 -40.3073 -19.2194 -19.2194 -18.7106 -18.7106 -18.7078 -18.7078 -15.5286 -15.5286 -15.1160 -15.1160 -9.2176 -9.2176 -9.0598 -9.0598 -9.0327 -9.0327 -7.6648 -7.6648 -7.1152 -7.1152 -5.9296 -5.9296 -2.7942 -2.7942 -1.8172 -1.8172 -1.7166 -1.7166 1.5083 1.5083 2.6198 2.6198 2.9258 2.9258 3.8866 3.8866 5.3749 5.3749 5.4352 5.4352 6.1396 6.1396 6.2253 6.2253 6.6250 6.6250 6.6617 6.6617 7.1075 7.1075 7.3473 7.3473 7.3563 7.3563 7.4035 7.4035 7.6744 7.6744 7.8467 7.8467 7.9356 7.9356 8.6101 8.6101 8.9184 8.9184 11.1738 11.1738 11.7965 11.7965 11.9724 11.9724 12.2328 12.2328 12.3572 12.3572 12.3792 12.3792 12.4611 12.4611 12.5401 12.5401 12.7560 12.7560 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 0.0236 0.0236 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 0.4619-0.6532 ( 5738 PWs) bands (ev): -40.3073 -40.3073 -19.2196 -19.2196 -18.7106 -18.7106 -18.7083 -18.7083 -15.4345 -15.4345 -15.2232 -15.2232 -9.1852 -9.1852 -9.0866 -9.0866 -8.8968 -8.8968 -7.8557 -7.8557 -6.7618 -6.7618 -6.4340 -6.4340 -2.2457 -2.2457 -2.2325 -2.2325 -1.2892 -1.2892 1.4937 1.4937 2.0533 2.0533 2.9718 2.9718 3.3949 3.3949 5.5677 5.5677 5.9530 5.9530 6.2657 6.2657 6.5715 6.5715 6.6787 6.6787 6.6977 6.6977 6.8285 6.8285 7.0206 7.0206 7.0278 7.0278 7.5018 7.5018 7.5109 7.5109 7.7539 7.7539 8.5375 8.5375 8.7457 8.7457 9.0615 9.0615 11.1241 11.1241 11.8898 11.8898 12.0846 12.0846 12.1440 12.1440 12.2106 12.2106 12.2785 12.2785 12.4459 12.4459 12.5107 12.5107 12.7215 12.7215 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 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 0.4619-0.4082 ( 5723 PWs) bands (ev): -40.3073 -40.3073 -19.2193 -19.2193 -18.7101 -18.7101 -18.7080 -18.7080 -15.3738 -15.3738 -15.3063 -15.3063 -9.0281 -9.0281 -8.7586 -8.7586 -8.5016 -8.5016 -8.2802 -8.2802 -7.3367 -7.3367 -6.9329 -6.9329 -1.8741 -1.8741 -1.0995 -1.0995 -0.0642 -0.0642 0.5376 0.5376 1.3594 1.3594 1.8574 1.8574 2.7867 2.7867 5.4750 5.4750 5.5654 5.5654 5.9573 5.9573 6.3101 6.3101 6.3733 6.3733 7.1179 7.1179 7.2205 7.2205 7.2554 7.2554 7.7245 7.7245 7.8200 7.8200 7.9771 7.9771 8.1409 8.1409 8.6614 8.6614 9.3295 9.3295 10.3698 10.3698 10.9057 10.9057 11.1726 11.1726 11.7564 11.7564 11.8546 11.8546 11.9767 11.9767 12.1963 12.1963 12.3866 12.3866 12.3970 12.3970 12.4881 12.4881 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 0.3158 0.3158 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 5728 PWs) bands (ev): -40.3073 -40.3073 -19.2190 -19.2190 -18.7097 -18.7097 -18.7077 -18.7077 -15.5578 -15.5578 -15.1011 -15.1011 -9.0796 -9.0796 -8.8857 -8.8857 -8.6873 -8.6873 -7.8637 -7.8637 -7.7443 -7.7443 -6.3454 -6.3454 -2.3232 -2.3232 -1.3479 -1.3479 -0.6236 -0.6236 0.9649 0.9649 1.9100 1.9100 2.1962 2.1962 3.1463 3.1463 5.1777 5.1777 5.4622 5.4622 5.7665 5.7665 6.4103 6.4103 6.7485 6.7485 6.8934 6.8934 6.9849 6.9849 7.4106 7.4106 7.6418 7.6418 7.7441 7.7441 7.7623 7.7623 8.2170 8.2170 8.5538 8.5538 8.8654 8.8654 9.8609 9.8609 11.2300 11.2300 11.6059 11.6059 11.8862 11.8862 11.9606 11.9606 12.0792 12.0792 12.2310 12.2310 12.2948 12.2948 12.3789 12.3789 12.7504 12.7504 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 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 = 0.2000 0.3464-0.0000 ( 5723 PWs) bands (ev): -40.3073 -40.3073 -19.2187 -19.2187 -18.7091 -18.7091 -18.7075 -18.7075 -15.6108 -15.6108 -15.0434 -15.0434 -9.1458 -9.1458 -8.6936 -8.6936 -8.3201 -8.3201 -8.2233 -8.2233 -8.0316 -8.0316 -6.2562 -6.2562 -2.5291 -2.5291 -0.8748 -0.8748 -0.0569 -0.0569 0.3907 0.3907 1.5244 1.5244 1.9961 1.9961 3.6843 3.6843 4.9412 4.9412 5.3313 5.3313 5.6183 5.6183 6.4230 6.4230 6.6118 6.6118 6.9502 6.9502 7.0370 7.0370 7.2107 7.2107 7.6676 7.6676 7.7955 7.7955 7.9093 7.9093 8.3979 8.3979 8.4288 8.4288 9.2164 9.2164 10.5558 10.5558 10.8990 10.8990 11.6082 11.6082 11.8296 11.8296 11.9016 11.9016 12.0477 12.0477 12.0745 12.0745 12.2528 12.2528 12.2636 12.2636 12.6902 12.6902 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 0.0021 0.0021 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 = 0.2000 0.3464-0.7348 ( 5726 PWs) bands (ev): -40.3073 -40.3073 -19.2195 -19.2195 -18.7102 -18.7102 -18.7084 -18.7084 -15.4196 -15.4196 -15.2466 -15.2466 -9.1601 -9.1601 -9.0420 -9.0420 -8.5915 -8.5915 -8.1202 -8.1202 -7.0243 -7.0243 -6.5094 -6.5094 -2.3796 -2.3796 -1.7949 -1.7949 -0.4877 -0.4877 0.9750 0.9750 1.5207 1.5207 2.6245 2.6245 3.5241 3.5241 5.2788 5.2788 6.1448 6.1448 6.1725 6.1725 6.4029 6.4029 6.5248 6.5248 6.7168 6.7168 6.9052 6.9052 7.0706 7.0706 7.4025 7.4025 7.4980 7.4980 7.6980 7.6980 7.9570 7.9570 8.3671 8.3671 8.9189 8.9189 9.9316 9.9316 11.3107 11.3107 11.5184 11.5184 11.9270 11.9270 12.0175 12.0175 12.1219 12.1219 12.2266 12.2266 12.3590 12.3590 12.4165 12.4165 12.5296 12.5296 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 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 = 0.2000-0.5774 0.0816 ( 5723 PWs) bands (ev): -40.3073 -40.3073 -19.2193 -19.2193 -18.7101 -18.7101 -18.7080 -18.7080 -15.3738 -15.3738 -15.3063 -15.3063 -9.0281 -9.0281 -8.7586 -8.7586 -8.5016 -8.5016 -8.2802 -8.2802 -7.3367 -7.3367 -6.9329 -6.9329 -1.8741 -1.8741 -1.0995 -1.0995 -0.0642 -0.0642 0.5376 0.5376 1.3594 1.3594 1.8574 1.8574 2.7867 2.7867 5.4750 5.4750 5.5654 5.5654 5.9573 5.9573 6.3102 6.3102 6.3732 6.3732 7.1179 7.1179 7.2205 7.2205 7.2554 7.2554 7.7245 7.7245 7.8200 7.8200 7.9771 7.9771 8.1409 8.1409 8.6614 8.6614 9.3295 9.3295 10.3698 10.3698 10.9057 10.9057 11.1727 11.1727 11.7564 11.7564 11.8546 11.8546 11.9767 11.9767 12.1963 12.1963 12.3866 12.3866 12.3970 12.3970 12.4881 12.4881 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 0.3160 0.3160 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 5726 PWs) bands (ev): -40.3073 -40.3073 -19.2195 -19.2195 -18.7102 -18.7102 -18.7084 -18.7084 -15.4196 -15.4196 -15.2466 -15.2466 -9.1601 -9.1601 -9.0420 -9.0420 -8.5915 -8.5915 -8.1202 -8.1202 -7.0243 -7.0243 -6.5094 -6.5094 -2.3796 -2.3796 -1.7949 -1.7949 -0.4877 -0.4877 0.9750 0.9750 1.5207 1.5207 2.6245 2.6245 3.5241 3.5241 5.2788 5.2788 6.1448 6.1448 6.1725 6.1725 6.4029 6.4029 6.5248 6.5248 6.7168 6.7168 6.9052 6.9052 7.0706 7.0706 7.4024 7.4024 7.4981 7.4981 7.6979 7.6979 7.9570 7.9570 8.3671 8.3671 8.9189 8.9189 9.9316 9.9316 11.3107 11.3107 11.5184 11.5184 11.9270 11.9270 12.0175 12.0175 12.1219 12.1219 12.2266 12.2266 12.3590 12.3590 12.4165 12.4165 12.5296 12.5296 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 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 = 0.2000-0.5774-0.4082 ( 5738 PWs) bands (ev): -40.3073 -40.3073 -19.2196 -19.2196 -18.7106 -18.7106 -18.7083 -18.7083 -15.4345 -15.4345 -15.2232 -15.2232 -9.1852 -9.1852 -9.0866 -9.0866 -8.8968 -8.8968 -7.8557 -7.8557 -6.7618 -6.7618 -6.4340 -6.4340 -2.2457 -2.2457 -2.2325 -2.2325 -1.2892 -1.2892 1.4937 1.4937 2.0533 2.0533 2.9718 2.9718 3.3949 3.3949 5.5677 5.5677 5.9531 5.9531 6.2657 6.2657 6.5715 6.5715 6.6787 6.6787 6.6977 6.6977 6.8285 6.8285 7.0206 7.0206 7.0278 7.0278 7.5018 7.5018 7.5109 7.5109 7.7539 7.7539 8.5375 8.5375 8.7457 8.7457 9.0615 9.0615 11.1241 11.1241 11.8898 11.8898 12.0846 12.0846 12.1440 12.1440 12.2106 12.2106 12.2785 12.2785 12.4459 12.4459 12.5107 12.5107 12.7215 12.7215 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 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 11.7459 ev ! total energy = -436.78010327 Ry Harris-Foulkes estimate = -436.78010327 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.81099928 Ry hartree contribution = 93.37973951 Ry xc contribution = -116.36892544 Ry ewald contribution = -320.97938100 Ry smearing contrib. (-TS) = -0.00053705 Ry convergence has been achieved in 27 iterations Writing output data file Ba2ScSbO6.save init_run : 1.96s CPU 2.11s WALL ( 1 calls) electrons : 136.68s CPU 139.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 1.47s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 110.91s CPU 112.23s WALL ( 27 calls) sum_band : 21.28s CPU 22.20s WALL ( 27 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 28 calls) v_h : 0.01s CPU 0.01s WALL ( 28 calls) v_xc : 0.19s CPU 0.19s WALL ( 28 calls) newd : 4.15s CPU 4.90s WALL ( 28 calls) mix_rho : 0.13s CPU 0.14s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.40s WALL ( 1045 calls) cegterg : 106.54s CPU 107.63s WALL ( 513 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.85s WALL ( 513 calls) addusdens : 3.14s CPU 3.94s WALL ( 27 calls) Called by *egterg: h_psi : 67.40s CPU 68.22s WALL ( 2123 calls) s_psi : 5.03s CPU 4.96s WALL ( 2123 calls) g_psi : 0.16s CPU 0.12s WALL ( 1591 calls) cdiaghg : 24.60s CPU 24.97s WALL ( 2104 calls) cegterg:over : 3.56s CPU 3.58s WALL ( 1591 calls) cegterg:upda : 2.82s CPU 2.80s WALL ( 1591 calls) cegterg:last : 1.19s CPU 1.15s WALL ( 525 calls) cdiaghg:chol : 1.51s CPU 1.48s WALL ( 2104 calls) cdiaghg:inve : 0.91s CPU 0.99s WALL ( 2104 calls) cdiaghg:para : 1.79s CPU 1.86s WALL ( 4208 calls) Called by h_psi: h_psi:vloc : 57.18s CPU 57.99s WALL ( 2123 calls) h_psi:vnl : 9.98s CPU 10.00s WALL ( 2123 calls) add_vuspsi : 5.30s CPU 5.38s WALL ( 2123 calls) General routines calbec : 6.62s CPU 6.49s WALL ( 2636 calls) fft : 0.69s CPU 0.69s WALL ( 852 calls) ffts : 0.05s CPU 0.05s WALL ( 220 calls) fftw : 64.38s CPU 65.29s WALL ( 511748 calls) interpolate : 0.17s CPU 0.16s WALL ( 220 calls) Parallel routines fft_scatter : 19.88s CPU 20.34s WALL ( 512820 calls) PWSCF : 2m23.30s CPU 2m27.83s WALL This run was terminated on: 14:20:45 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=