Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:30: 0 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 25 7 1864 815 131 Max 46 26 8 1866 834 138 Sum 1425 829 241 59671 26381 4315 bravais-lattice index = 14 lattice parameter (alat) = 7.4077 a.u. unit-cell volume = 606.6309 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.407726 celldm(2)= 1.000000 celldm(3)= 1.492347 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.492347 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.670085 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Bi 5.00 208.98040 Bi( 1.00) 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1675214), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3350427), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1675214), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3350427), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1675214), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3350427), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1675214), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3350427), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1675214), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3350427), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1675214), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3350427), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1675214), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3350427), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1675214), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3350427), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1675214), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3350427), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1675214), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3350427), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 59671 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 26381 G-vectors FFT dimensions: ( 36, 36, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 224, 36) NL pseudopotentials 0.13 Mb ( 112, 74) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1865) G-vector shells 0.01 Mb ( 885) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 224, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.08 Mb ( 74, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 27.99828, renormalised to 28.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.5 secs total energy = -118.90738576 Ry Harris-Foulkes estimate = -119.93374408 Ry estimated scf accuracy < 2.34345236 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-03, avg # of iterations = 2.6 total cpu time spent up to now is 6.7 secs total energy = -119.40404210 Ry Harris-Foulkes estimate = -119.42179529 Ry estimated scf accuracy < 0.07646743 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 5.3 total cpu time spent up to now is 10.4 secs total energy = -119.42820553 Ry Harris-Foulkes estimate = -119.43743277 Ry estimated scf accuracy < 0.03553408 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.2 total cpu time spent up to now is 12.2 secs total energy = -119.42817536 Ry Harris-Foulkes estimate = -119.43153753 Ry estimated scf accuracy < 0.01421321 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-05, avg # of iterations = 3.3 total cpu time spent up to now is 14.9 secs total energy = -119.42929442 Ry Harris-Foulkes estimate = -119.43277664 Ry estimated scf accuracy < 0.01313077 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.69E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.6 secs total energy = -119.42856323 Ry Harris-Foulkes estimate = -119.42999901 Ry estimated scf accuracy < 0.00319892 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.5 total cpu time spent up to now is 19.5 secs total energy = -119.42938948 Ry Harris-Foulkes estimate = -119.43074868 Ry estimated scf accuracy < 0.00279578 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-06, avg # of iterations = 3.6 total cpu time spent up to now is 21.7 secs total energy = -119.43010348 Ry Harris-Foulkes estimate = -119.43025396 Ry estimated scf accuracy < 0.00046144 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.8 total cpu time spent up to now is 24.2 secs total energy = -119.43023866 Ry Harris-Foulkes estimate = -119.43026791 Ry estimated scf accuracy < 0.00010886 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 3.1 total cpu time spent up to now is 26.5 secs total energy = -119.43025919 Ry Harris-Foulkes estimate = -119.43026220 Ry estimated scf accuracy < 0.00000700 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.8 total cpu time spent up to now is 29.3 secs total energy = -119.43026402 Ry Harris-Foulkes estimate = -119.43026545 Ry estimated scf accuracy < 0.00000481 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 31.0 secs total energy = -119.43026439 Ry Harris-Foulkes estimate = -119.43026443 Ry estimated scf accuracy < 0.00000062 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.6 total cpu time spent up to now is 33.8 secs total energy = -119.43026452 Ry Harris-Foulkes estimate = -119.43026470 Ry estimated scf accuracy < 0.00000083 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -119.43026446 Ry Harris-Foulkes estimate = -119.43026455 Ry estimated scf accuracy < 0.00000023 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.19E-10, avg # of iterations = 3.8 total cpu time spent up to now is 38.2 secs total energy = -119.43026455 Ry Harris-Foulkes estimate = -119.43026459 Ry estimated scf accuracy < 0.00000016 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.68E-10, avg # of iterations = 1.0 total cpu time spent up to now is 40.0 secs total energy = -119.43026456 Ry Harris-Foulkes estimate = -119.43026456 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.0 total cpu time spent up to now is 42.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3293 PWs) bands (ev): -13.4011 -13.4011 -11.2022 -11.2022 -10.5866 -10.5866 -4.8754 -4.8754 -2.1831 -2.1831 0.2893 0.2893 0.7278 0.7278 2.7295 2.7295 3.2055 3.2055 3.5038 3.5038 4.0853 4.0853 4.1305 4.1305 4.1412 4.1412 4.8918 4.8918 6.6987 6.6987 7.4647 7.4647 9.8104 9.8104 9.8979 9.8979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1675 ( 3300 PWs) bands (ev): -13.3775 -13.3775 -11.1859 -11.1859 -10.6820 -10.6820 -4.6289 -4.6289 -2.4020 -2.4020 0.3551 0.3551 0.7808 0.7808 2.8751 2.8751 3.0475 3.0475 3.4130 3.4130 4.0041 4.0041 4.0968 4.0968 4.1156 4.1156 4.7787 4.7787 6.6012 6.6012 7.7709 7.7709 9.4484 9.4484 10.1212 10.1212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3350 ( 3272 PWs) bands (ev): -13.3530 -13.3530 -11.1619 -11.1619 -10.7837 -10.7837 -4.3292 -4.3292 -2.6739 -2.6739 0.4277 0.4277 0.8376 0.8376 2.7950 2.7950 3.1277 3.1277 3.3079 3.3079 3.9693 3.9693 4.0771 4.0771 4.0971 4.0971 4.5970 4.5970 6.5452 6.5452 8.0463 8.0463 9.1840 9.1840 10.2506 10.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3296 PWs) bands (ev): -13.2624 -13.2604 -11.3119 -11.3112 -10.5509 -10.5474 -4.8313 -4.8310 -2.5057 -2.4916 0.3094 0.3855 0.8092 0.8131 2.2467 2.4688 3.0179 3.1814 3.3527 3.3987 3.4777 3.5276 4.1232 4.1241 4.3573 4.3905 5.1052 5.1186 7.3768 7.4110 7.5602 7.6266 9.2261 9.6383 9.9992 10.1187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1675 ( 3284 PWs) bands (ev): -13.2405 -13.2379 -11.2933 -11.2919 -10.6419 -10.6378 -4.6240 -4.6213 -2.6667 -2.6610 0.3818 0.4427 0.8593 0.8646 2.3942 2.4913 2.8751 3.0819 3.2508 3.2685 3.4047 3.4339 4.0676 4.0707 4.3538 4.4373 5.0575 5.0604 7.1212 7.2967 7.8566 7.9920 9.1920 9.4509 9.9184 10.1605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3350 ( 3294 PWs) bands (ev): -13.2179 -13.2147 -11.2696 -11.2654 -10.7385 -10.7328 -4.3789 -4.3733 -2.8694 -2.8671 0.4728 0.5106 0.9079 0.9272 2.3109 2.5122 2.9724 2.9956 3.1683 3.1788 3.2910 3.3047 4.0246 4.0279 4.3483 4.4773 4.9803 4.9905 6.9689 7.2046 8.2249 8.2410 9.1332 9.1506 9.8507 10.3397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3300 PWs) bands (ev): -12.8907 -12.8877 -11.6344 -11.6336 -10.4735 -10.4694 -4.6153 -4.6140 -3.2418 -3.2293 0.4732 0.6538 1.1847 1.2081 1.5300 1.8596 2.3604 2.5515 2.6570 2.6801 3.4560 3.5010 4.1427 4.1438 4.6386 4.6695 5.3114 5.3271 7.4438 7.5468 8.5034 8.5073 9.1685 9.5972 10.3254 10.4157 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 0.9931 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1675 ( 3299 PWs) bands (ev): -12.8752 -12.8711 -11.6082 -11.6049 -10.5533 -10.5486 -4.5083 -4.5033 -3.2966 -3.2883 0.5566 0.6744 1.2214 1.2311 1.7308 1.9034 2.3926 2.5164 2.6526 2.6992 3.1277 3.1400 4.0656 4.0687 4.6749 4.7427 5.2631 5.2752 7.6136 7.6352 8.3942 8.5306 9.2896 9.2908 10.3593 10.4946 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 0.9998 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3350 ( 3292 PWs) bands (ev): -12.8595 -12.8542 -11.5777 -11.5713 -10.6373 -10.6314 -4.3939 -4.3852 -3.3588 -3.3548 0.6719 0.7110 1.2189 1.2849 1.9115 2.0523 2.4503 2.5003 2.5605 2.6120 2.8341 2.8463 3.9909 3.9954 4.6841 4.7794 5.2129 5.2199 7.6592 7.8420 8.3383 8.5623 9.0647 9.3716 10.2519 10.6569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3280 PWs) bands (ev): -12.5616 -12.5616 -11.9422 -11.9422 -10.4314 -10.4314 -4.2372 -4.2372 -3.8634 -3.8634 0.9141 0.9141 1.2025 1.2025 1.6536 1.6536 2.0767 2.0767 2.1229 2.1229 3.4996 3.4996 4.1628 4.1628 4.8114 4.8114 5.2855 5.2855 7.5111 7.5111 8.6851 8.6851 9.6332 9.6332 10.5413 10.5413 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1675 ( 3280 PWs) bands (ev): -12.5592 -12.5592 -11.8997 -11.8997 -10.5045 -10.5045 -4.2660 -4.2660 -3.7862 -3.7862 0.9339 0.9339 1.3039 1.3039 1.7131 1.7131 2.0841 2.0841 2.2359 2.2359 3.0793 3.0793 4.0868 4.0868 4.8547 4.8547 5.2280 5.2280 7.6307 7.6307 8.6774 8.6774 9.5457 9.5457 10.7012 10.7012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3350 ( 3296 PWs) bands (ev): -12.5569 -12.5569 -11.8530 -11.8530 -10.5813 -10.5813 -4.2945 -4.2945 -3.7090 -3.7090 0.9347 0.9347 1.4715 1.4715 1.8470 1.8470 2.1039 2.1039 2.3253 2.3253 2.5885 2.5885 4.0090 4.0090 4.8587 4.8587 5.1817 5.1817 7.7470 7.7470 8.6760 8.6760 9.4811 9.4811 10.7221 10.7221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3291 PWs) bands (ev): -13.1320 -13.1284 -11.3901 -11.3894 -10.5146 -10.5091 -4.8248 -4.8242 -2.8042 -2.7952 0.1322 0.1613 1.1181 1.2415 1.9755 2.1425 2.7306 2.8570 2.8666 3.0622 3.8483 3.9649 4.0642 4.0778 4.5195 4.5201 5.2271 5.2417 7.2342 7.3170 7.9857 7.9866 9.0398 9.6716 10.1301 10.2865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1675 ( 3298 PWs) bands (ev): -13.1117 -13.1074 -11.3703 -11.3668 -10.6017 -10.5953 -4.6500 -4.6468 -2.9319 -2.9245 0.1675 0.2505 1.1876 1.3084 1.9846 2.1957 2.6787 2.8050 2.9035 2.9668 3.6010 3.7140 3.8943 3.9523 4.6344 4.6804 5.1634 5.1719 7.4480 7.4795 7.8999 8.1694 8.9916 9.5947 9.8375 10.2745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3350 ( 3300 PWs) bands (ev): -13.0909 -13.0857 -11.3452 -11.3384 -10.6939 -10.6856 -4.4483 -4.4410 -3.0858 -3.0841 0.2379 0.2982 1.2988 1.3434 2.1467 2.3005 2.4915 2.6290 2.9160 2.9530 3.3130 3.3709 3.8810 3.9499 4.7292 4.8101 5.0716 5.0752 7.4482 7.5671 8.2109 8.3207 8.8619 9.5056 9.5824 10.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3298 PWs) bands (ev): -12.7904 -12.7842 -11.6373 -11.6328 -10.4382 -10.4320 -4.7000 -4.6997 -3.5096 -3.5036 0.1888 0.2470 1.3272 1.4172 1.5572 1.7023 2.2723 2.3509 2.8103 2.8375 3.5117 3.6120 4.4701 4.4823 4.6712 4.6933 5.2919 5.3073 6.9606 7.0300 8.4452 8.6025 9.3263 9.9795 10.0841 10.2582 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 0.9983 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1675 ( 3305 PWs) bands (ev): -12.7765 -12.7693 -11.6096 -11.6026 -10.5153 -10.5081 -4.6072 -4.6029 -3.5601 -3.5521 0.1852 0.3086 1.3455 1.5019 1.7681 1.8625 2.2393 2.3637 2.6609 2.6743 3.3709 3.4476 4.0534 4.0866 4.8881 4.9355 5.2541 5.2713 7.2928 7.3578 8.3663 8.6332 9.2361 9.6710 10.2068 10.5596 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 0.9999 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3350 ( 3306 PWs) bands (ev): -12.7626 -12.7543 -11.5776 -11.5676 -10.5965 -10.5878 -4.5075 -4.4987 -3.6156 -3.6107 0.1788 0.3298 1.6080 1.8131 1.8621 1.9974 2.0761 2.2825 2.4969 2.5622 3.0889 3.1674 3.8706 3.8942 5.0145 5.0779 5.2130 5.2296 7.7027 7.8108 8.2455 8.3730 9.1024 9.5263 10.2625 10.6764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3296 PWs) bands (ev): -12.5085 -12.4985 -11.8796 -11.8699 -10.3980 -10.3932 -4.3790 -4.3781 -4.1169 -4.1102 0.5456 0.6840 0.8097 0.8951 1.4427 1.5055 2.3769 2.7618 2.7827 2.9404 3.0293 3.1166 4.5637 4.5935 4.8592 4.8694 5.1653 5.1834 6.9684 7.0215 8.3398 8.5866 9.8261 9.9774 10.1112 10.6890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1675 ( 3308 PWs) bands (ev): -12.5064 -12.4963 -11.8379 -11.8275 -10.4690 -10.4635 -4.3943 -4.3932 -4.0627 -4.0553 0.3879 0.6799 0.8720 1.1013 1.7610 1.7748 2.2819 2.5961 2.7044 2.8651 2.9241 2.9286 4.1311 4.1423 5.0590 5.0604 5.1753 5.1803 7.2693 7.2780 8.4487 8.6381 9.6184 9.7440 10.4866 10.7212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3350 ( 3296 PWs) bands (ev): -12.5043 -12.4942 -11.7921 -11.7808 -10.5438 -10.5374 -4.4095 -4.4082 -4.0090 -4.0008 0.2613 0.5726 1.2092 1.4955 1.9639 2.0954 2.1224 2.2435 2.6130 2.6578 2.7570 2.8383 3.8183 3.8491 5.1397 5.1508 5.2122 5.2137 7.6270 7.6780 8.3168 8.4786 9.4678 9.6340 10.6288 10.7824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3302 PWs) bands (ev): -12.5477 -12.5380 -11.6785 -11.6697 -10.3639 -10.3572 -4.8164 -4.8158 -4.1216 -4.1182 0.1519 0.1965 1.0958 1.1652 1.3365 1.5782 1.9448 2.0716 3.0826 3.2543 4.1372 4.1639 4.6489 4.6493 4.7682 4.7763 5.2057 5.2148 6.1720 6.2587 8.2286 8.2872 9.9791 9.9861 10.2124 10.7925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1675 ( 3306 PWs) bands (ev): -12.5398 -12.5291 -11.6454 -11.6343 -10.4337 -10.4259 -4.7608 -4.7577 -4.1446 -4.1396 0.0881 0.2487 1.1185 1.2537 1.4999 1.6516 1.9607 2.0722 2.9872 3.1235 3.9113 3.9564 4.1461 4.1639 5.0279 5.0497 5.2064 5.2348 6.6557 6.7417 8.3386 8.5146 9.6741 9.7629 10.4433 10.7726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3350 ( 3328 PWs) bands (ev): -12.5319 -12.5203 -11.6079 -11.5944 -10.5074 -10.4982 -4.7025 -4.6949 -4.1685 -4.1684 0.0081 0.2209 1.3643 1.3786 1.5541 1.8445 2.0692 2.2496 2.7077 2.7667 3.3765 3.3813 4.1386 4.1523 5.2324 5.2456 5.2554 5.2699 7.4701 7.4854 7.8745 7.8890 9.6459 10.1097 10.5981 10.7399 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 0.9999 0.9999 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3312 PWs) bands (ev): -12.3868 -12.3761 -11.7366 -11.7260 -10.3248 -10.3199 -4.6942 -4.6887 -4.6177 -4.6074 0.4210 0.5102 0.7201 0.7542 1.3635 1.4822 1.6215 1.8958 3.7490 3.8498 3.9205 3.9423 4.7797 4.7870 4.9132 4.9227 4.9469 4.9590 5.9675 6.0394 8.0433 8.1387 10.0091 10.0804 10.6528 11.1746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1675 ( 3318 PWs) bands (ev): -12.3853 -12.3746 -11.6961 -11.6848 -10.3899 -10.3841 -4.6890 -4.6834 -4.5944 -4.5835 0.2433 0.5632 0.7276 1.0079 1.4316 1.5547 1.6063 1.8723 3.6717 3.6788 3.7464 3.8019 4.2283 4.2450 5.0866 5.0956 5.1510 5.1582 6.4183 6.4568 8.3290 8.4100 9.7193 9.7826 10.7320 11.0552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3350 ( 3308 PWs) bands (ev): -12.3838 -12.3730 -11.6517 -11.6396 -10.4587 -10.4520 -4.6836 -4.6781 -4.5713 -4.5596 0.0971 0.4305 0.9416 1.1798 1.4159 1.6745 1.8825 2.1171 2.9391 2.9404 3.7178 3.7689 4.0823 4.0964 5.2487 5.2583 5.3253 5.3286 7.2110 7.2741 7.7433 7.7650 9.9090 10.3414 10.5488 10.8741 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 0.9999 0.9999 0.9810 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3312 PWs) bands (ev): -12.3172 -12.3172 -11.6546 -11.6546 -10.2848 -10.2848 -4.8600 -4.8600 -4.8596 -4.8596 0.6786 0.6786 0.6872 0.6872 1.3433 1.3433 1.3489 1.3489 4.2646 4.2646 4.2704 4.2704 4.8861 4.8861 4.8892 4.8892 4.8960 4.8960 5.3944 5.3944 7.9677 7.9677 10.1123 10.1123 11.1860 11.1860 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 0.2434 0.2434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1675 ( 3336 PWs) bands (ev): -12.3160 -12.3160 -11.6147 -11.6147 -10.3457 -10.3457 -4.8475 -4.8475 -4.8472 -4.8472 0.5657 0.5657 0.9003 0.9003 1.2107 1.2107 1.3945 1.3945 4.0435 4.0435 4.2588 4.2588 4.2627 4.2627 5.1101 5.1101 5.1211 5.1211 5.9024 5.9024 8.3156 8.3156 9.7592 9.7592 11.1797 11.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3350 ( 3352 PWs) bands (ev): -12.3148 -12.3148 -11.5710 -11.5710 -10.4102 -10.4102 -4.8349 -4.8349 -4.8346 -4.8346 0.4730 0.4730 0.9073 0.9073 1.0931 1.0931 1.9229 1.9229 3.0480 3.0480 4.2535 4.2535 4.2582 4.2582 5.3257 5.3257 5.3366 5.3366 6.8585 6.8585 7.5575 7.5575 10.2732 10.2732 10.9023 10.9023 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 0.9804 0.9804 0.9573 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3789 ev ! total energy = -119.43026456 Ry Harris-Foulkes estimate = -119.43026457 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.01106109 Ry hartree contribution = 41.08569924 Ry xc contribution = -27.67100246 Ry ewald contribution = -82.83387515 Ry smearing contrib. (-TS) = -0.00002511 Ry convergence has been achieved in 17 iterations Writing output data file Bi2O3.save init_run : 1.09s CPU 1.35s WALL ( 1 calls) electrons : 39.78s CPU 40.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.89s WALL ( 1 calls) potinit : 0.04s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 33.90s CPU 34.32s WALL ( 17 calls) sum_band : 5.34s CPU 5.41s WALL ( 17 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.09s WALL ( 18 calls) newd : 0.26s CPU 0.28s WALL ( 18 calls) mix_rho : 0.08s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 1050 calls) cegterg : 33.21s CPU 33.54s WALL ( 510 calls) Called by sum_band: sum_band:bec : 0.09s CPU 0.09s WALL ( 510 calls) addusdens : 0.10s CPU 0.10s WALL ( 17 calls) Called by *egterg: h_psi : 24.90s CPU 25.83s WALL ( 1999 calls) s_psi : 0.54s CPU 0.58s WALL ( 1999 calls) g_psi : 0.01s CPU 0.04s WALL ( 1459 calls) cdiaghg : 5.82s CPU 5.18s WALL ( 1969 calls) cegterg:over : 0.90s CPU 0.91s WALL ( 1459 calls) cegterg:upda : 0.14s CPU 0.41s WALL ( 1459 calls) cegterg:last : 0.09s CPU 0.19s WALL ( 510 calls) Called by h_psi: h_psi:vloc : 23.90s CPU 24.37s WALL ( 1999 calls) h_psi:vnl : 0.98s CPU 1.42s WALL ( 1999 calls) add_vuspsi : 0.48s CPU 0.58s WALL ( 1999 calls) General routines calbec : 0.70s CPU 1.08s WALL ( 2509 calls) fft : 0.21s CPU 0.26s WALL ( 542 calls) ffts : 0.03s CPU 0.04s WALL ( 140 calls) fftw : 28.28s CPU 28.03s WALL ( 226628 calls) interpolate : 0.08s CPU 0.09s WALL ( 140 calls) Parallel routines fft_scatter : 26.25s CPU 20.12s WALL ( 227310 calls) PWSCF : 42.62s CPU 44.85s WALL This run was terminated on: 14:30:45 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=