Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 1: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 30 8 1839 854 128 Max 52 31 9 1843 876 133 Sum 3689 2229 631 132525 62349 9409 bravais-lattice index = 14 lattice parameter (alat) = 17.2135 a.u. unit-cell volume = 1894.9117 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.213514 celldm(2)= 0.607151 celldm(3)= 0.633879 celldm(4)= 0.261019 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 0.607151 0.000000 ) a(3) = ( 0.000000 0.165455 0.611904 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.647036 -0.445347 ) b(3) = ( 0.000000 0.000000 1.634242 ) PseudoPot. # 1 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3268485), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.6536970), wk = 0.0266667 k( 4) = ( 0.0000000 0.3294072 -0.0890693), wk = 0.0266667 k( 5) = ( 0.0000000 0.3294072 0.2377792), wk = 0.0266667 k( 6) = ( 0.0000000 0.3294072 0.5646277), wk = 0.0266667 k( 7) = ( 0.0000000 0.3294072 -0.7427663), wk = 0.0266667 k( 8) = ( 0.0000000 0.3294072 -0.4159178), wk = 0.0266667 k( 9) = ( 0.0000000 0.6588145 -0.1781387), wk = 0.0266667 k( 10) = ( 0.0000000 0.6588145 0.1487098), wk = 0.0266667 k( 11) = ( 0.0000000 0.6588145 0.4755583), wk = 0.0266667 k( 12) = ( 0.0000000 0.6588145 -0.8318357), wk = 0.0266667 k( 13) = ( 0.0000000 0.6588145 -0.5049872), wk = 0.0266667 k( 14) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0266667 k( 15) = ( 0.3333333 -0.0000000 0.3268485), wk = 0.0533333 k( 16) = ( 0.3333333 -0.0000000 0.6536970), wk = 0.0533333 k( 17) = ( 0.3333333 0.3294072 -0.0890693), wk = 0.0533333 k( 18) = ( 0.3333333 0.3294072 0.2377792), wk = 0.0533333 k( 19) = ( 0.3333333 0.3294072 0.5646277), wk = 0.0533333 k( 20) = ( 0.3333333 0.3294072 -0.7427663), wk = 0.0533333 k( 21) = ( 0.3333333 0.3294072 -0.4159178), wk = 0.0533333 k( 22) = ( 0.3333333 0.6588145 -0.1781387), wk = 0.0533333 k( 23) = ( 0.3333333 0.6588145 0.1487098), wk = 0.0533333 k( 24) = ( 0.3333333 0.6588145 0.4755583), wk = 0.0533333 k( 25) = ( 0.3333333 0.6588145 -0.8318357), wk = 0.0533333 k( 26) = ( 0.3333333 0.6588145 -0.5049872), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0266667 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0266667 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0266667 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0266667 k( 14) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0266667 k( 15) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0533333 k( 16) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0533333 k( 17) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0533333 k( 19) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0533333 k( 20) = ( 0.3333333 0.2000000 -0.4000000), wk = 0.0533333 k( 21) = ( 0.3333333 0.2000000 -0.2000000), wk = 0.0533333 k( 22) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0533333 k( 23) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0533333 k( 24) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0533333 k( 25) = ( 0.3333333 0.4000000 -0.4000000), wk = 0.0533333 k( 26) = ( 0.3333333 0.4000000 -0.2000000), wk = 0.0533333 Dense grid: 132525 G-vectors FFT dimensions: ( 90, 54, 60) Smooth grid: 62349 G-vectors FFT dimensions: ( 72, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 220, 30) NL pseudopotentials 0.11 Mb ( 110, 68) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1842) G-vector shells 0.01 Mb ( 1816) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 220, 120) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.06 Mb ( 68, 2, 30) Arrays for rho mixing 0.59 Mb ( 4860, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 21.99186, renormalised to 22.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 25.7 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 1.7 total cpu time spent up to now is 7.9 secs total energy = -166.43770106 Ry Harris-Foulkes estimate = -166.47026273 Ry estimated scf accuracy < 0.06279295 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.4 total cpu time spent up to now is 11.8 secs total energy = -166.45132180 Ry Harris-Foulkes estimate = -166.46816169 Ry estimated scf accuracy < 0.03151201 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 3.7 total cpu time spent up to now is 15.3 secs total energy = -166.45781593 Ry Harris-Foulkes estimate = -166.45772073 Ry estimated scf accuracy < 0.00023333 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 6.6 total cpu time spent up to now is 20.9 secs total energy = -166.45802894 Ry Harris-Foulkes estimate = -166.45803257 Ry estimated scf accuracy < 0.00008886 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-07, avg # of iterations = 5.1 total cpu time spent up to now is 24.7 secs total energy = -166.45804811 Ry Harris-Foulkes estimate = -166.45804398 Ry estimated scf accuracy < 0.00000927 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 7.2 total cpu time spent up to now is 29.7 secs total energy = -166.45805401 Ry Harris-Foulkes estimate = -166.45805354 Ry estimated scf accuracy < 0.00000406 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 5.4 total cpu time spent up to now is 33.3 secs total energy = -166.45805538 Ry Harris-Foulkes estimate = -166.45805503 Ry estimated scf accuracy < 0.00000098 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 6.9 total cpu time spent up to now is 37.9 secs total energy = -166.45805589 Ry Harris-Foulkes estimate = -166.45805598 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 7.5 total cpu time spent up to now is 42.7 secs total energy = -166.45805623 Ry Harris-Foulkes estimate = -166.45805623 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 6.4 total cpu time spent up to now is 47.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7797 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9715 -25.9715 -24.5175 -24.5175 -24.5167 -24.5167 -24.5031 -24.5031 -24.5027 -24.5027 -1.9281 -1.9281 -0.6736 -0.6736 0.3613 0.3613 0.4926 0.4926 0.5835 0.5840 0.5994 0.5996 0.6807 0.6807 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 0.8517 0.8517 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3268 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9716 -25.9716 -24.5175 -24.5175 -24.5169 -24.5169 -24.5031 -24.5031 -24.5028 -24.5028 -1.7377 -1.7377 -0.5279 -0.5279 0.3592 0.3592 0.4455 0.4455 0.4738 0.4738 0.5558 0.5558 0.7146 0.7150 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 0.8704 0.8704 0.0117 0.0117 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6537 ( 7795 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5175 -24.5175 -24.5172 -24.5172 -24.5031 -24.5031 -24.5029 -24.5029 -1.2251 -1.2251 -0.5294 -0.5294 0.3198 0.3198 0.3477 0.3477 0.4629 0.4630 0.5121 0.5121 0.7210 0.7212 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 0.9918 0.9918 0.9400 0.9400 0.0033 0.0033 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.3294-0.0891 ( 7804 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9716 -25.9716 -24.5174 -24.5174 -24.5168 -24.5168 -24.5033 -24.5033 -24.5030 -24.5030 -1.7159 -1.7159 -0.4707 -0.4707 0.3808 0.3808 0.4440 0.4440 0.5164 0.5165 0.5982 0.5982 0.6779 0.6781 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 0.5785 0.5785 0.0130 0.0130 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3294 0.2378 ( 7795 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9717 -25.9717 -24.5175 -24.5175 -24.5169 -24.5169 -24.5034 -24.5034 -24.5031 -24.5031 -1.6243 -1.6243 -0.3668 -0.3668 0.4016 0.4016 0.4916 0.4916 0.5224 0.5225 0.5836 0.5837 0.6050 0.6052 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 0.2294 0.2294 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3294 0.5646 ( 7800 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9718 -25.9718 -24.5175 -24.5175 -24.5171 -24.5171 -24.5034 -24.5034 -24.5032 -24.5032 -1.1874 -1.1874 -0.2138 -0.2138 0.3325 0.3325 0.3481 0.3481 0.4336 0.4336 0.4794 0.4794 0.7606 0.7606 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 0.9795 0.9795 0.9384 0.9384 0.0275 0.0275 0.0010 0.0010 0.0000 0.0000 k = 0.0000 0.3294-0.7428 ( 7795 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5173 -24.5173 -24.5173 -24.5173 -24.5034 -24.5034 -24.5032 -24.5032 -0.8655 -0.8655 -0.4629 -0.4629 0.3287 0.3287 0.3424 0.3424 0.4373 0.4373 0.5953 0.5953 0.6769 0.6769 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 0.9844 0.9844 0.9584 0.9584 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3294-0.4159 ( 7754 PWs) bands (ev): -45.0878 -45.0878 -45.0877 -45.0877 -25.9720 -25.9720 -25.9717 -25.9717 -24.5174 -24.5174 -24.5170 -24.5170 -24.5033 -24.5033 -24.5031 -24.5031 -1.4298 -1.4298 -0.2684 -0.2684 0.3377 0.3377 0.3745 0.3745 0.3881 0.3881 0.5650 0.5650 0.6374 0.6374 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 0.9702 0.9702 0.6857 0.6857 0.4451 0.4451 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6588-0.1781 ( 7773 PWs) bands (ev): -45.0878 -45.0878 -45.0877 -45.0877 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5168 -24.5168 -24.5037 -24.5037 -24.5036 -24.5036 -1.1559 -1.1559 -0.3292 -0.3292 0.3397 0.3397 0.3597 0.3597 0.5114 0.5115 0.5678 0.5679 0.6738 0.6749 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 0.9656 0.9656 0.8663 0.8663 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6588 0.1487 ( 7785 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5174 -24.5174 -24.5169 -24.5169 -24.5038 -24.5038 -24.5036 -24.5036 -1.1380 -1.1380 -0.0725 -0.0725 0.3323 0.3323 0.3539 0.3539 0.4600 0.4600 0.4998 0.4998 0.7265 0.7265 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 0.9798 0.9798 0.9084 0.9084 0.0041 0.0041 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.6588 0.4756 ( 7782 PWs) bands (ev): -45.0878 -45.0878 -45.0877 -45.0877 -25.9722 -25.9722 -25.9720 -25.9720 -24.5175 -24.5175 -24.5171 -24.5171 -24.5038 -24.5038 -24.5037 -24.5037 -0.8176 -0.8176 0.1968 0.1968 0.2969 0.2969 0.3456 0.3456 0.4022 0.4022 0.5723 0.5723 0.7818 0.7819 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 0.9985 0.9985 0.9481 0.9481 0.2214 0.2214 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6588-0.8318 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.4216 -0.4216 -0.2191 -0.2191 0.3199 0.3199 0.3784 0.3784 0.4059 0.4059 0.6326 0.6326 0.7028 0.7029 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 0.9918 0.9918 0.6205 0.6205 0.1783 0.1783 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6588-0.5050 ( 7796 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5170 -24.5170 -24.5037 -24.5037 -24.5036 -24.5036 -0.8295 -0.8295 -0.2952 -0.2952 0.3400 0.3400 0.3488 0.3488 0.4590 0.4590 0.6204 0.6205 0.6710 0.6712 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 0.9648 0.9648 0.9350 0.9350 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7798 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9718 -25.9718 -25.9716 -25.9716 -24.5173 -24.5173 -24.5169 -24.5169 -24.5030 -24.5030 -24.5028 -24.5028 -1.7236 -1.7236 -1.1604 -1.1604 0.3792 0.3792 0.4459 0.4459 0.4968 0.4968 0.5950 0.5951 0.7150 0.7150 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 0.6076 0.6076 0.0113 0.0113 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3268 ( 7804 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9717 -25.9717 -24.5174 -24.5174 -24.5171 -24.5171 -24.5030 -24.5030 -24.5028 -24.5028 -1.5414 -1.5414 -1.0019 -1.0019 0.3895 0.3895 0.4064 0.4064 0.4928 0.4928 0.5376 0.5376 0.7737 0.7738 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 0.4207 0.4207 0.1730 0.1730 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.6537 ( 7817 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5174 -24.5174 -24.5173 -24.5173 -24.5031 -24.5031 -24.5030 -24.5030 -1.0826 -1.0826 -0.7439 -0.7439 0.3632 0.3632 0.3982 0.3982 0.5020 0.5021 0.5196 0.5196 0.7619 0.7620 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 0.8333 0.8333 0.2762 0.2762 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 k = 0.3333 0.3294-0.0891 ( 7785 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9717 -25.9717 -24.5173 -24.5173 -24.5169 -24.5169 -24.5032 -24.5032 -24.5031 -24.5031 -1.5168 -1.5168 -0.9659 -0.9659 0.4001 0.4001 0.4326 0.4326 0.5206 0.5207 0.5642 0.5642 0.7285 0.7285 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 0.2496 0.2496 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3294 0.2378 ( 7786 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5173 -24.5173 -24.5170 -24.5170 -24.5033 -24.5033 -24.5031 -24.5031 -1.4249 -1.4249 -0.8725 -0.8725 0.4616 0.4616 0.4910 0.4911 0.5387 0.5388 0.6064 0.6066 0.6749 0.6751 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 0.0036 0.0036 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3294 0.5646 ( 7802 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5174 -24.5174 -24.5172 -24.5172 -24.5033 -24.5033 -24.5032 -24.5032 -1.0179 -1.0179 -0.5754 -0.5754 0.3973 0.3973 0.4215 0.4215 0.5106 0.5107 0.5742 0.5742 0.6568 0.6568 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 0.2893 0.2893 0.0643 0.0643 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3294-0.7428 ( 7810 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9719 -25.9719 -24.5173 -24.5173 -24.5173 -24.5173 -24.5033 -24.5033 -24.5033 -24.5033 -0.7604 -0.7604 -0.5536 -0.5536 0.3760 0.3760 0.3967 0.3967 0.4478 0.4478 0.5371 0.5371 0.6716 0.6716 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 0.6606 0.6606 0.2988 0.2988 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3294-0.4159 ( 7799 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9719 -25.9719 -25.9718 -25.9718 -24.5173 -24.5173 -24.5171 -24.5171 -24.5033 -24.5033 -24.5032 -24.5032 -1.2474 -1.2474 -0.7448 -0.7448 0.3698 0.3698 0.3837 0.3837 0.4912 0.4912 0.5336 0.5336 0.7020 0.7020 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 0.7553 0.7553 0.5265 0.5265 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6588-0.1781 ( 7792 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9719 -25.9719 -24.5172 -24.5172 -24.5170 -24.5170 -24.5037 -24.5037 -24.5036 -24.5036 -0.9978 -0.9978 -0.6056 -0.6056 0.3925 0.3925 0.4146 0.4146 0.5464 0.5464 0.5629 0.5629 0.7029 0.7030 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 0.3678 0.3678 0.1024 0.1024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6588 0.1487 ( 7778 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9719 -25.9719 -24.5173 -24.5173 -24.5170 -24.5170 -24.5037 -24.5037 -24.5036 -24.5036 -0.9604 -0.9604 -0.4887 -0.4887 0.4109 0.4109 0.4365 0.4365 0.5361 0.5361 0.5807 0.5807 0.6469 0.6469 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 0.1308 0.1308 0.0223 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6588 0.4756 ( 7773 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9720 -25.9720 -24.5174 -24.5174 -24.5172 -24.5172 -24.5038 -24.5038 -24.5037 -24.5037 -0.6439 -0.6439 -0.1937 -0.1937 0.3731 0.3731 0.4425 0.4425 0.4902 0.4902 0.5836 0.5836 0.6850 0.6850 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 0.7067 0.7067 0.0145 0.0145 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6588-0.8318 ( 7780 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9721 -25.9721 -25.9721 -25.9721 -24.5173 -24.5173 -24.5172 -24.5172 -24.5038 -24.5038 -24.5038 -24.5038 -0.3245 -0.3245 -0.2093 -0.2093 0.3501 0.3501 0.3721 0.3721 0.3978 0.3978 0.5292 0.5292 0.6928 0.6928 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 0.9293 0.9293 0.7221 0.7221 0.2824 0.2824 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6588-0.5050 ( 7790 PWs) bands (ev): -45.0878 -45.0878 -45.0878 -45.0878 -25.9720 -25.9720 -25.9720 -25.9720 -24.5172 -24.5172 -24.5171 -24.5171 -24.5037 -24.5037 -24.5037 -24.5037 -0.7039 -0.7039 -0.4345 -0.4345 0.3836 0.3836 0.4033 0.4033 0.4736 0.4736 0.5375 0.5376 0.6755 0.6759 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 0.5274 0.5274 0.2080 0.2080 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.3851 ev ! total energy = -166.45805624 Ry Harris-Foulkes estimate = -166.45805624 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.68437990 Ry hartree contribution = 52.08827118 Ry xc contribution = -34.82172619 Ry ewald contribution = -71.03857597 Ry smearing contrib. (-TS) = -0.00164536 Ry convergence has been achieved in 10 iterations Writing output data file Y.save init_run : 1.94s CPU 2.02s WALL ( 1 calls) electrons : 43.37s CPU 44.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.46s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.80s CPU 38.38s WALL ( 11 calls) sum_band : 5.01s CPU 5.09s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.48s CPU 0.50s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 598 calls) cegterg : 37.15s CPU 37.63s WALL ( 286 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.57s WALL ( 286 calls) addusdens : 0.36s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 22.64s CPU 22.90s WALL ( 1740 calls) s_psi : 0.26s CPU 0.29s WALL ( 1740 calls) g_psi : 0.03s CPU 0.02s WALL ( 1428 calls) cdiaghg : 13.43s CPU 13.49s WALL ( 1688 calls) cegterg:over : 0.73s CPU 0.84s WALL ( 1428 calls) cegterg:upda : 0.55s CPU 0.54s WALL ( 1428 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 301 calls) cdiaghg:chol : 0.53s CPU 0.49s WALL ( 1688 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 1688 calls) cdiaghg:para : 0.97s CPU 1.00s WALL ( 3376 calls) Called by h_psi: h_psi:vloc : 21.80s CPU 22.05s WALL ( 1740 calls) h_psi:vnl : 0.82s CPU 0.83s WALL ( 1740 calls) add_vuspsi : 0.35s CPU 0.38s WALL ( 1740 calls) General routines calbec : 0.55s CPU 0.56s WALL ( 2026 calls) fft : 0.16s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 24.88s CPU 25.24s WALL ( 119444 calls) interpolate : 0.07s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 18.49s CPU 18.78s WALL ( 119867 calls) PWSCF : 48.54s CPU 52.94s WALL This run was terminated on: 10: 1:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=