Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:35:46 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 75 22 6 2575 410 66 Max 76 23 7 2578 428 69 Sum 2713 805 241 92769 15065 2445 bravais-lattice index = 14 lattice parameter (alat) = 7.7809 a.u. unit-cell volume = 333.1017 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 7.780914 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 2 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 92769 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 15065 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 114, 34) NL pseudopotentials 0.09 Mb ( 57, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.00 Mb ( 591) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 114, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 25.99797, renormalised to 26.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 8.2 secs total energy = -226.33596831 Ry Harris-Foulkes estimate = -226.62829561 Ry estimated scf accuracy < 0.37118288 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.2 total cpu time spent up to now is 13.5 secs total energy = -226.02157647 Ry Harris-Foulkes estimate = -228.15280149 Ry estimated scf accuracy < 12.20858561 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.5 secs total energy = -226.56684172 Ry Harris-Foulkes estimate = -226.63604153 Ry estimated scf accuracy < 0.23087360 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 2.5 total cpu time spent up to now is 21.8 secs total energy = -226.59142892 Ry Harris-Foulkes estimate = -226.59666017 Ry estimated scf accuracy < 0.02330434 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 4.1 total cpu time spent up to now is 26.2 secs total energy = -226.58126498 Ry Harris-Foulkes estimate = -226.60658008 Ry estimated scf accuracy < 0.22549469 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 3.2 total cpu time spent up to now is 29.8 secs total energy = -226.59691407 Ry Harris-Foulkes estimate = -226.60234024 Ry estimated scf accuracy < 0.09244742 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 32.5 secs total energy = -226.59846428 Ry Harris-Foulkes estimate = -226.59883490 Ry estimated scf accuracy < 0.00685394 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 total cpu time spent up to now is 35.2 secs total energy = -226.59858233 Ry Harris-Foulkes estimate = -226.59866853 Ry estimated scf accuracy < 0.00046648 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 4.2 total cpu time spent up to now is 39.6 secs total energy = -226.59876538 Ry Harris-Foulkes estimate = -226.59893057 Ry estimated scf accuracy < 0.00323681 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 42.3 secs total energy = -226.59882210 Ry Harris-Foulkes estimate = -226.59882213 Ry estimated scf accuracy < 0.00026211 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 45.0 secs total energy = -226.59880339 Ry Harris-Foulkes estimate = -226.59882458 Ry estimated scf accuracy < 0.00028101 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 1.1 total cpu time spent up to now is 47.7 secs total energy = -226.59881702 Ry Harris-Foulkes estimate = -226.59881691 Ry estimated scf accuracy < 0.00000210 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.3 total cpu time spent up to now is 52.7 secs total energy = -226.59883241 Ry Harris-Foulkes estimate = -226.59882579 Ry estimated scf accuracy < 0.00004989 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.4 total cpu time spent up to now is 57.1 secs total energy = -226.59879474 Ry Harris-Foulkes estimate = -226.59883462 Ry estimated scf accuracy < 0.00017222 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.8 total cpu time spent up to now is 62.8 secs total energy = -226.59882035 Ry Harris-Foulkes estimate = -226.59883290 Ry estimated scf accuracy < 0.00017327 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.9 total cpu time spent up to now is 67.4 secs total energy = -226.59882273 Ry Harris-Foulkes estimate = -226.59882379 Ry estimated scf accuracy < 0.00002499 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 70.1 secs total energy = -226.59882217 Ry Harris-Foulkes estimate = -226.59882286 Ry estimated scf accuracy < 0.00001210 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 2.4 total cpu time spent up to now is 73.3 secs total energy = -226.59882228 Ry Harris-Foulkes estimate = -226.59882237 Ry estimated scf accuracy < 0.00000327 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -226.59882232 Ry Harris-Foulkes estimate = -226.59882230 Ry estimated scf accuracy < 0.00000222 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 78.8 secs total energy = -226.59882234 Ry Harris-Foulkes estimate = -226.59882233 Ry estimated scf accuracy < 0.00000242 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 81.5 secs total energy = -226.59882205 Ry Harris-Foulkes estimate = -226.59882235 Ry estimated scf accuracy < 0.00000233 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 1.1 total cpu time spent up to now is 84.2 secs total energy = -226.59882217 Ry Harris-Foulkes estimate = -226.59882218 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 4.6 total cpu time spent up to now is 89.6 secs total energy = -226.59882221 Ry Harris-Foulkes estimate = -226.59882222 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 1.0 total cpu time spent up to now is 92.4 secs total energy = -226.59882221 Ry Harris-Foulkes estimate = -226.59882221 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.2 total cpu time spent up to now is 95.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1893 PWs) bands (ev): -52.0208 -52.0208 -26.4731 -26.4731 -25.6513 -25.6513 -25.6513 -25.6513 0.3229 0.3229 8.8778 8.8778 9.2333 9.2333 9.2333 9.2333 10.0327 10.0327 10.0327 10.0327 10.7980 10.7980 10.7980 10.7980 10.8123 10.8123 13.2762 13.2762 13.2762 13.2762 15.1299 15.1299 16.2894 16.2894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1874 PWs) bands (ev): -52.0205 -52.0205 -26.4746 -26.4746 -25.6542 -25.6542 -25.6520 -25.6519 0.5559 0.5559 8.5168 8.5168 8.9051 8.9051 9.0295 9.0366 10.3293 10.3384 10.3384 10.3517 10.5761 10.5761 10.7953 10.7953 10.8116 10.8142 13.1855 13.1923 13.1923 13.2039 15.0853 15.0853 16.1813 16.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1877 PWs) bands (ev): -52.0197 -52.0197 -26.4782 -26.4782 -25.6608 -25.6608 -25.6534 -25.6533 1.1804 1.1804 7.3264 7.3264 8.5996 8.5996 8.7794 8.7857 10.4032 10.4032 10.5067 10.5325 10.5636 10.5636 11.1716 11.1716 11.2423 11.2426 12.9994 13.0053 13.0053 13.0290 14.0506 14.0506 15.6520 15.6520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1874 PWs) bands (ev): -52.0190 -52.0190 -26.4810 -26.4810 -25.6660 -25.6660 -25.6545 -25.6544 1.8679 1.8679 6.2012 6.2012 8.4586 8.4586 8.6499 8.6524 10.4496 10.4588 10.4627 10.4627 10.5019 10.5019 11.9161 11.9161 11.9413 11.9529 12.7344 12.7344 12.7635 12.7887 13.0098 13.0098 15.0003 15.0003 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 0.9933 0.9933 0.9585 0.9079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1874 PWs) bands (ev): -52.0205 -52.0205 -26.4746 -26.4746 -25.6542 -25.6542 -25.6520 -25.6519 0.5559 0.5559 8.5168 8.5168 8.9051 8.9051 9.0295 9.0366 10.3293 10.3384 10.3384 10.3517 10.5761 10.5761 10.7953 10.7953 10.8116 10.8142 13.1855 13.1923 13.1923 13.2039 15.0853 15.0853 16.1813 16.1813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1876 PWs) bands (ev): -52.0203 -52.0203 -26.4752 -26.4752 -25.6545 -25.6545 -25.6528 -25.6528 0.6317 0.6317 8.1821 8.1821 9.0858 9.0858 9.3102 9.3102 10.1676 10.1676 10.4083 10.4083 10.5696 10.5696 10.7165 10.7165 10.7381 10.7381 13.1128 13.1128 13.1519 13.1519 15.2302 15.2302 15.7258 15.7258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1880 PWs) bands (ev): -52.0197 -52.0197 -26.4785 -26.4775 -25.6601 -25.6590 -25.6543 -25.6542 1.1209 1.1220 7.4856 7.4858 8.7857 8.7905 9.0904 9.0932 10.3297 10.3467 10.4728 10.4796 10.6451 10.6757 10.8205 10.8327 10.9017 10.9118 12.8939 12.8996 12.9727 12.9791 14.3481 14.3834 15.0908 15.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1866 PWs) bands (ev): -52.0190 -52.0190 -26.4822 -26.4799 -25.6662 -25.6637 -25.6558 -25.6556 1.8004 1.8045 6.6096 6.6176 8.3504 8.3568 8.8086 8.8095 10.3529 10.3725 10.4901 10.4919 10.5973 10.6188 11.4665 11.4732 11.6027 11.6114 12.6302 12.6479 12.7169 12.7233 13.1580 13.1693 14.5541 14.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1882 PWs) bands (ev): -52.0188 -52.0188 -26.4835 -26.4806 -25.6683 -25.6650 -25.6563 -25.6561 2.0762 2.0827 6.2531 6.2685 8.2695 8.2848 8.6266 8.6311 10.4327 10.4377 10.4978 10.5000 10.5427 10.5522 11.8015 11.8422 11.9713 11.9747 12.4149 12.4714 12.6086 12.6346 12.7904 12.8008 14.2708 14.2934 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 0.7188 0.6661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1881 PWs) bands (ev): -52.0192 -52.0192 -26.4813 -26.4790 -25.6648 -25.6620 -25.6554 -25.6551 1.5785 1.5821 6.9237 6.9383 8.4586 8.4673 8.6595 8.6618 10.3488 10.3750 10.4918 10.4930 10.6486 10.6653 11.2412 11.2455 11.4619 11.4684 12.7811 12.7858 12.8742 12.9000 13.4714 13.5086 14.4630 14.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1899 PWs) bands (ev): -52.0200 -52.0200 -26.4774 -26.4763 -25.6585 -25.6572 -25.6534 -25.6533 0.9188 0.9198 7.8573 7.8642 8.6413 8.6447 9.0715 9.0717 10.3217 10.3337 10.4126 10.4557 10.6596 10.6890 10.7845 10.7960 10.9489 10.9727 13.0405 13.0570 13.0679 13.0853 14.7898 14.8391 14.9506 14.9639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1877 PWs) bands (ev): -52.0197 -52.0197 -26.4782 -26.4782 -25.6608 -25.6608 -25.6534 -25.6533 1.1804 1.1804 7.3264 7.3264 8.5996 8.5996 8.7794 8.7857 10.4032 10.4032 10.5067 10.5325 10.5636 10.5636 11.1716 11.1716 11.2423 11.2426 12.9994 13.0053 13.0053 13.0290 14.0506 14.0506 15.6520 15.6520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1880 PWs) bands (ev): -52.0197 -52.0197 -26.4785 -26.4775 -25.6601 -25.6590 -25.6543 -25.6542 1.1209 1.1220 7.4856 7.4858 8.7857 8.7905 9.0904 9.0932 10.3297 10.3467 10.4728 10.4796 10.6450 10.6757 10.8205 10.8327 10.9017 10.9118 12.8939 12.8996 12.9727 12.9791 14.3481 14.3834 15.0908 15.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1868 PWs) bands (ev): -52.0193 -52.0193 -26.4798 -26.4798 -25.6617 -25.6617 -25.6562 -25.6562 1.4321 1.4321 7.1046 7.1046 9.2398 9.2398 9.5233 9.5233 10.0262 10.0262 10.5329 10.5329 10.5883 10.5883 10.6449 10.6449 10.6528 10.6528 12.4836 12.4836 12.8047 12.8047 14.2776 14.2776 14.3513 14.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1870 PWs) bands (ev): -52.0188 -52.0187 -26.4834 -26.4811 -25.6667 -25.6641 -25.6581 -25.6578 1.9528 1.9572 6.7955 6.7966 8.6550 8.6721 9.2494 9.2500 10.2006 10.2050 10.5622 10.5729 10.5957 10.6076 10.7052 10.7243 11.1564 11.1625 12.1991 12.2089 12.5541 12.5580 13.2790 13.2855 13.7702 13.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1863 PWs) bands (ev): -52.0185 -52.0185 -26.4855 -26.4813 -25.6696 -25.6639 -25.6599 -25.6586 2.2912 2.3016 6.8218 6.8371 7.7866 7.7912 8.9005 8.9041 10.1377 10.1516 10.5938 10.6384 10.6438 10.6689 11.1513 11.2201 11.7547 11.7557 12.0965 12.1410 12.3895 12.4212 12.7503 12.7700 13.7794 13.7825 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1865 PWs) bands (ev): -52.0187 -52.0187 -26.4846 -26.4804 -25.6685 -25.6625 -25.6592 -25.6576 2.0915 2.1009 6.8550 6.8921 7.8395 7.8693 8.6398 8.6446 10.2892 10.2905 10.5376 10.5809 10.7128 10.7370 11.3429 11.4225 11.6164 11.6264 12.2373 12.2953 12.6699 12.7037 12.9223 12.9254 13.7717 13.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1881 PWs) bands (ev): -52.0192 -52.0192 -26.4813 -26.4790 -25.6648 -25.6620 -25.6554 -25.6551 1.5785 1.5821 6.9237 6.9383 8.4586 8.4673 8.6595 8.6618 10.3488 10.3750 10.4918 10.4930 10.6486 10.6653 11.2412 11.2455 11.4619 11.4684 12.7811 12.7858 12.8742 12.9000 13.4714 13.5086 14.4630 14.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1874 PWs) bands (ev): -52.0190 -52.0190 -26.4810 -26.4810 -25.6660 -25.6660 -25.6545 -25.6544 1.8679 1.8679 6.2012 6.2012 8.4586 8.4586 8.6499 8.6524 10.4496 10.4588 10.4627 10.4627 10.5019 10.5019 11.9161 11.9161 11.9413 11.9529 12.7344 12.7344 12.7635 12.7887 13.0098 13.0098 15.0003 15.0003 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 0.9933 0.9933 0.9585 0.9079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1866 PWs) bands (ev): -52.0190 -52.0190 -26.4822 -26.4799 -25.6662 -25.6637 -25.6558 -25.6556 1.8004 1.8045 6.6096 6.6176 8.3504 8.3568 8.8086 8.8095 10.3529 10.3725 10.4901 10.4919 10.5973 10.6188 11.4665 11.4732 11.6027 11.6114 12.6302 12.6479 12.7169 12.7233 13.1580 13.1693 14.5541 14.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1870 PWs) bands (ev): -52.0188 -52.0187 -26.4834 -26.4811 -25.6667 -25.6641 -25.6581 -25.6578 1.9528 1.9572 6.7955 6.7966 8.6550 8.6721 9.2494 9.2500 10.2006 10.2050 10.5622 10.5729 10.5957 10.6076 10.7052 10.7243 11.1564 11.1625 12.1992 12.2089 12.5541 12.5580 13.2790 13.2855 13.7702 13.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1884 PWs) bands (ev): -52.0185 -52.0185 -26.4836 -26.4836 -25.6675 -25.6675 -25.6589 -25.6589 2.2275 2.2275 6.6451 6.6451 9.4063 9.4063 9.6758 9.6758 9.7302 9.7302 9.9580 9.9580 10.6400 10.6400 10.6702 10.6702 10.9697 10.9697 11.9653 11.9653 12.3953 12.3953 13.1957 13.1957 13.2097 13.2097 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 0.7993 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1858 PWs) bands (ev): -52.0183 -52.0183 -26.4856 -26.4827 -25.6696 -25.6662 -25.6599 -25.6595 2.3770 2.3843 6.7665 6.7737 8.4503 8.4984 9.3351 9.3352 9.7606 9.7693 10.4917 10.5002 10.6690 10.6897 10.6901 10.7164 11.3778 11.3799 11.9959 12.0003 12.2661 12.2901 12.8700 12.8813 13.1879 13.2034 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 0.2955 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1863 PWs) bands (ev): -52.0185 -52.0185 -26.4855 -26.4813 -25.6696 -25.6639 -25.6599 -25.6586 2.2912 2.3016 6.8218 6.8371 7.7866 7.7912 8.9005 8.9041 10.1377 10.1516 10.5938 10.6384 10.6438 10.6689 11.1513 11.2201 11.7547 11.7557 12.0965 12.1410 12.3895 12.4212 12.7503 12.7700 13.7794 13.7825 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1882 PWs) bands (ev): -52.0188 -52.0188 -26.4835 -26.4806 -25.6683 -25.6650 -25.6563 -25.6561 2.0762 2.0827 6.2531 6.2685 8.2695 8.2848 8.6266 8.6311 10.4327 10.4377 10.4978 10.5000 10.5427 10.5522 11.8015 11.8422 11.9713 11.9747 12.4149 12.4714 12.6086 12.6346 12.7904 12.8008 14.2708 14.2934 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 0.7188 0.6661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1880 PWs) bands (ev): -52.0197 -52.0197 -26.4785 -26.4775 -25.6601 -25.6590 -25.6543 -25.6542 1.1209 1.1220 7.4856 7.4858 8.7857 8.7905 9.0904 9.0932 10.3297 10.3467 10.4728 10.4796 10.6451 10.6757 10.8205 10.8327 10.9017 10.9118 12.8939 12.8996 12.9727 12.9791 14.3481 14.3834 15.0908 15.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1899 PWs) bands (ev): -52.0200 -52.0200 -26.4774 -26.4763 -25.6585 -25.6572 -25.6534 -25.6533 0.9188 0.9198 7.8573 7.8642 8.6413 8.6447 9.0715 9.0717 10.3217 10.3337 10.4126 10.4557 10.6596 10.6890 10.7845 10.7960 10.9489 10.9727 13.0405 13.0570 13.0679 13.0853 14.7898 14.8391 14.9506 14.9639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4819 -26.4794 -25.6648 -25.6617 -25.6568 -25.6562 1.6397 1.6437 7.0141 7.0219 8.5325 8.6871 8.7352 8.9231 10.3499 10.3804 10.4861 10.4894 10.6858 10.7064 10.9326 10.9479 11.1915 11.1987 12.6182 12.6307 12.7260 12.7424 13.5344 13.5770 14.1085 14.1250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1861 PWs) bands (ev): -52.0186 -52.0186 -26.4848 -26.4808 -25.6687 -25.6636 -25.6589 -25.6578 2.1567 2.1658 6.7137 6.7317 7.9984 8.0483 8.6753 8.7536 10.2860 10.2962 10.5460 10.5711 10.6487 10.6849 11.2676 11.3220 11.6383 11.6535 12.2964 12.3625 12.4462 12.4875 12.8729 12.8926 13.7672 13.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1866 PWs) bands (ev): -52.0190 -52.0190 -26.4822 -26.4799 -25.6662 -25.6637 -25.6558 -25.6556 1.8004 1.8045 6.6096 6.6176 8.3504 8.3568 8.8086 8.8095 10.3529 10.3725 10.4901 10.4919 10.5973 10.6188 11.4665 11.4732 11.6027 11.6114 12.6302 12.6479 12.7169 12.7233 13.1580 13.1693 14.5541 14.5620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1881 PWs) bands (ev): -52.0192 -52.0192 -26.4813 -26.4790 -25.6648 -25.6620 -25.6554 -25.6551 1.5785 1.5821 6.9237 6.9383 8.4586 8.4673 8.6595 8.6618 10.3488 10.3750 10.4918 10.4930 10.6486 10.6653 11.2412 11.2455 11.4619 11.4684 12.7811 12.7858 12.8742 12.9000 13.4714 13.5086 14.4630 14.4657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1872 PWs) bands (ev): -52.0191 -52.0191 -26.4819 -26.4794 -25.6648 -25.6617 -25.6568 -25.6562 1.6397 1.6437 7.0141 7.0219 8.5325 8.6871 8.7352 8.9231 10.3499 10.3804 10.4861 10.4894 10.6858 10.7064 10.9326 10.9479 11.1915 11.1987 12.6182 12.6307 12.7260 12.7424 13.5344 13.5770 14.1085 14.1250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1870 PWs) bands (ev): -52.0188 -52.0187 -26.4834 -26.4811 -25.6667 -25.6641 -25.6581 -25.6578 1.9528 1.9572 6.7955 6.7966 8.6550 8.6721 9.2494 9.2500 10.2006 10.2050 10.5622 10.5729 10.5957 10.6076 10.7052 10.7243 11.1564 11.1625 12.1991 12.2089 12.5541 12.5580 13.2790 13.2855 13.7702 13.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1863 PWs) bands (ev): -52.0184 -52.0184 -26.4855 -26.4819 -25.6692 -25.6648 -25.6599 -25.6594 2.2979 2.3067 6.8542 6.8628 8.3349 8.4386 8.7308 8.8766 10.1012 10.1153 10.5880 10.6128 10.6423 10.6711 10.6925 10.7405 11.4368 11.4522 12.1434 12.1580 12.2744 12.3243 12.9684 12.9888 13.2862 13.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1856 PWs) bands (ev): -52.0184 -52.0183 -26.4863 -26.4815 -25.6700 -25.6629 -25.6618 -25.6597 2.3878 2.4000 7.2517 7.3155 7.4831 7.5739 8.6149 8.6762 10.0370 10.0466 10.6228 10.6518 10.7167 10.7617 10.9371 10.9967 11.6040 11.6353 12.0929 12.1706 12.3419 12.3780 12.8110 12.8341 13.3620 13.3795 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1861 PWs) bands (ev): -52.0186 -52.0186 -26.4848 -26.4808 -25.6687 -25.6636 -25.6589 -25.6578 2.1567 2.1658 6.7137 6.7317 7.9984 8.0483 8.6753 8.7536 10.2860 10.2962 10.5460 10.5711 10.6487 10.6849 11.2676 11.3220 11.6383 11.6535 12.2964 12.3625 12.4462 12.4875 12.8729 12.8926 13.7672 13.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1882 PWs) bands (ev): -52.0188 -52.0188 -26.4835 -26.4806 -25.6683 -25.6650 -25.6563 -25.6561 2.0762 2.0827 6.2531 6.2685 8.2695 8.2848 8.6266 8.6311 10.4327 10.4377 10.4978 10.5000 10.5427 10.5522 11.8015 11.8422 11.9713 11.9747 12.4149 12.4714 12.6086 12.6346 12.7904 12.8008 14.2708 14.2934 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 0.7188 0.6661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1861 PWs) bands (ev): -52.0186 -52.0186 -26.4848 -26.4808 -25.6687 -25.6636 -25.6589 -25.6578 2.1567 2.1658 6.7137 6.7317 7.9984 8.0483 8.6753 8.7536 10.2860 10.2962 10.5460 10.5711 10.6487 10.6849 11.2676 11.3220 11.6383 11.6535 12.2964 12.3625 12.4462 12.4875 12.8729 12.8926 13.7672 13.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1863 PWs) bands (ev): -52.0184 -52.0184 -26.4855 -26.4819 -25.6692 -25.6648 -25.6599 -25.6594 2.2979 2.3067 6.8542 6.8628 8.3349 8.4386 8.7308 8.8766 10.1012 10.1153 10.5880 10.6128 10.6423 10.6711 10.6925 10.7405 11.4368 11.4522 12.1434 12.1580 12.2744 12.3243 12.9684 12.9888 13.2862 13.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1858 PWs) bands (ev): -52.0183 -52.0183 -26.4856 -26.4827 -25.6696 -25.6662 -25.6599 -25.6595 2.3770 2.3843 6.7665 6.7737 8.4503 8.4984 9.3351 9.3352 9.7606 9.7693 10.4917 10.5002 10.6690 10.6897 10.6901 10.7164 11.3778 11.3799 11.9959 12.0003 12.2661 12.2901 12.8700 12.8813 13.1879 13.2034 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 0.2955 0.2324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1863 PWs) bands (ev): -52.0185 -52.0185 -26.4855 -26.4813 -25.6696 -25.6639 -25.6599 -25.6586 2.2912 2.3016 6.8218 6.8371 7.7866 7.7912 8.9005 8.9041 10.1377 10.1516 10.5938 10.6384 10.6438 10.6689 11.1513 11.2201 11.7547 11.7557 12.0965 12.1410 12.3895 12.4212 12.7503 12.7700 13.7794 13.7825 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1861 PWs) bands (ev): -52.0186 -52.0186 -26.4848 -26.4808 -25.6687 -25.6636 -25.6589 -25.6578 2.1567 2.1658 6.7137 6.7317 7.9984 8.0483 8.6753 8.7536 10.2860 10.2962 10.5460 10.5711 10.6487 10.6849 11.2676 11.3220 11.6383 11.6535 12.2964 12.3625 12.4462 12.4875 12.8729 12.8926 13.7672 13.7883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1865 PWs) bands (ev): -52.0187 -52.0187 -26.4846 -26.4804 -25.6685 -25.6625 -25.6592 -25.6576 2.0915 2.1009 6.8550 6.8921 7.8395 7.8693 8.6398 8.6446 10.2892 10.2905 10.5376 10.5809 10.7128 10.7370 11.3429 11.4225 11.6164 11.6264 12.2373 12.2953 12.6699 12.7037 12.9223 12.9254 13.7717 13.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1856 PWs) bands (ev): -52.0184 -52.0183 -26.4863 -26.4815 -25.6700 -25.6629 -25.6618 -25.6597 2.3878 2.4000 7.2517 7.3155 7.4831 7.5739 8.6149 8.6762 10.0370 10.0466 10.6228 10.6518 10.7167 10.7617 10.9371 10.9967 11.6040 11.6353 12.0929 12.1706 12.3419 12.3780 12.8110 12.8341 13.3620 13.3795 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9841 ev ! total energy = -226.59882221 Ry Harris-Foulkes estimate = -226.59882221 Ry estimated scf accuracy < 7.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -81.06317775 Ry hartree contribution = 58.11009916 Ry xc contribution = -63.59242469 Ry ewald contribution = -140.05316155 Ry smearing contrib. (-TS) = -0.00015739 Ry convergence has been achieved in 25 iterations Writing output data file VFeSb.save init_run : 3.50s CPU 1.89s WALL ( 1 calls) electrons : 172.05s CPU 90.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 1.17s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 130.98s CPU 69.15s WALL ( 25 calls) sum_band : 32.50s CPU 17.14s WALL ( 25 calls) v_of_rho : 0.27s CPU 0.16s WALL ( 26 calls) v_h : 0.02s CPU 0.01s WALL ( 26 calls) v_xc : 0.25s CPU 0.16s WALL ( 26 calls) newd : 8.03s CPU 4.23s WALL ( 26 calls) mix_rho : 0.30s CPU 0.16s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.24s WALL ( 2244 calls) cegterg : 126.89s CPU 67.03s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 11.18s CPU 5.67s WALL ( 1100 calls) addusdens : 5.21s CPU 2.73s WALL ( 25 calls) Called by *egterg: h_psi : 76.89s CPU 41.71s WALL ( 3847 calls) s_psi : 4.73s CPU 2.35s WALL ( 3847 calls) g_psi : 0.10s CPU 0.05s WALL ( 2703 calls) cdiaghg : 39.46s CPU 20.07s WALL ( 3803 calls) cegterg:over : 2.46s CPU 1.33s WALL ( 2703 calls) cegterg:upda : 1.70s CPU 0.90s WALL ( 2703 calls) cegterg:last : 0.93s CPU 0.40s WALL ( 1105 calls) cdiaghg:chol : 2.13s CPU 1.07s WALL ( 3803 calls) cdiaghg:inve : 0.64s CPU 0.40s WALL ( 3803 calls) cdiaghg:para : 2.40s CPU 1.18s WALL ( 7606 calls) Called by h_psi: h_psi:vloc : 66.99s CPU 36.48s WALL ( 3847 calls) h_psi:vnl : 9.83s CPU 5.19s WALL ( 3847 calls) add_vuspsi : 6.08s CPU 3.27s WALL ( 3847 calls) General routines calbec : 4.92s CPU 2.58s WALL ( 4947 calls) fft : 0.92s CPU 0.48s WALL ( 790 calls) ffts : 0.08s CPU 0.04s WALL ( 204 calls) fftw : 74.47s CPU 40.49s WALL ( 464728 calls) interpolate : 0.19s CPU 0.11s WALL ( 204 calls) Parallel routines fft_scatter : 32.42s CPU 17.58s WALL ( 465722 calls) PWSCF : 2m59.51s CPU 1m37.63s WALL This run was terminated on: 3:37:24 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=