Program PWSCF v.5.1.1 starts on 20Dec2015 at 2: 7:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized 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 78 46 13 3614 1679 253 Max 79 47 14 3618 1703 256 Sum 3761 2253 641 173541 81217 12197 bravais-lattice index = 14 lattice parameter (alat) = 11.3894 a.u. unit-cell volume = 1477.4068 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.389379 celldm(2)= 1.000000 celldm(3)= 1.000000 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 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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: /home/autes/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 Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) 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 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 173541 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 81217 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 440, 134) NL pseudopotentials 1.37 Mb ( 220, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3617) G-vector shells 0.01 Mb ( 760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.60 Mb ( 440, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 111.99556, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 67.6 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 95.5 secs total energy = -1069.09329022 Ry Harris-Foulkes estimate = -1070.00192631 Ry estimated scf accuracy < 2.03663867 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 2.0 total cpu time spent up to now is 117.1 secs total energy = -1069.51423272 Ry Harris-Foulkes estimate = -1069.69967483 Ry estimated scf accuracy < 0.63237819 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 140.7 secs total energy = -1069.56778018 Ry Harris-Foulkes estimate = -1069.59707173 Ry estimated scf accuracy < 0.07700207 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-05, avg # of iterations = 3.7 total cpu time spent up to now is 172.4 secs total energy = -1069.57690149 Ry Harris-Foulkes estimate = -1069.57809943 Ry estimated scf accuracy < 0.00346972 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 6.3 total cpu time spent up to now is 216.8 secs total energy = -1069.57775220 Ry Harris-Foulkes estimate = -1069.57765125 Ry estimated scf accuracy < 0.00102869 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-07, avg # of iterations = 2.0 negative rho (up, down): 2.726E-05 0.000E+00 total cpu time spent up to now is 240.4 secs total energy = -1069.57804271 Ry Harris-Foulkes estimate = -1069.57788326 Ry estimated scf accuracy < 0.00015960 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.0 negative rho (up, down): 3.512E-04 0.000E+00 total cpu time spent up to now is 266.1 secs total energy = -1069.57832163 Ry Harris-Foulkes estimate = -1069.57811279 Ry estimated scf accuracy < 0.00006638 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-08, avg # of iterations = 2.4 negative rho (up, down): 2.655E-04 0.000E+00 total cpu time spent up to now is 294.8 secs total energy = -1069.57841041 Ry Harris-Foulkes estimate = -1069.57844265 Ry estimated scf accuracy < 0.00005081 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 1.1 negative rho (up, down): 1.925E-03 0.000E+00 total cpu time spent up to now is 315.1 secs total energy = -1069.57864784 Ry Harris-Foulkes estimate = -1069.57841159 Ry estimated scf accuracy < 0.00005139 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 344.7 secs total energy = -1069.56679815 Ry Harris-Foulkes estimate = -1069.57883528 Ry estimated scf accuracy < 0.00005726 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.5 negative rho (up, down): 9.562E-02 0.000E+00 total cpu time spent up to now is 387.5 secs total energy = -1069.53558985 Ry Harris-Foulkes estimate = -1069.57563560 Ry estimated scf accuracy < 0.00009768 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 5.0 total cpu time spent up to now is 436.4 secs total energy = -1069.51821248 Ry Harris-Foulkes estimate = -1069.58912269 Ry estimated scf accuracy < 0.00222385 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 4.5 negative rho (up, down): 3.432E-02 0.000E+00 total cpu time spent up to now is 484.9 secs total energy = -1069.55606773 Ry Harris-Foulkes estimate = -1069.57691745 Ry estimated scf accuracy < 0.00006349 Ry iteration # 14 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 4.0 negative rho (up, down): 2.066E-02 0.000E+00 total cpu time spent up to now is 533.4 secs total energy = -1069.57222751 Ry Harris-Foulkes estimate = -1069.57209015 Ry estimated scf accuracy < 0.00014463 Ry iteration # 15 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.0 negative rho (up, down): 3.535E-02 0.000E+00 total cpu time spent up to now is 569.1 secs total energy = -1069.57161112 Ry Harris-Foulkes estimate = -1069.57272812 Ry estimated scf accuracy < 0.00012755 Ry iteration # 16 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.0 negative rho (up, down): 3.574E-02 0.000E+00 total cpu time spent up to now is 605.1 secs total energy = -1069.57216443 Ry Harris-Foulkes estimate = -1069.57215825 Ry estimated scf accuracy < 0.00012805 Ry iteration # 17 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 1.0 negative rho (up, down): 5.925E-02 0.000E+00 total cpu time spent up to now is 624.8 secs total energy = -1069.57103862 Ry Harris-Foulkes estimate = -1069.57216487 Ry estimated scf accuracy < 0.00011691 Ry iteration # 18 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.1 negative rho (up, down): 1.935E-02 0.000E+00 total cpu time spent up to now is 664.5 secs total energy = -1069.56949377 Ry Harris-Foulkes estimate = -1069.57191863 Ry estimated scf accuracy < 0.00010629 Ry iteration # 19 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.9 negative rho (up, down): 3.566E-02 0.000E+00 total cpu time spent up to now is 708.0 secs total energy = -1069.57143262 Ry Harris-Foulkes estimate = -1069.57282265 Ry estimated scf accuracy < 0.00006947 Ry iteration # 20 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.0 negative rho (up, down): 1.124E-01 0.000E+00 total cpu time spent up to now is 742.8 secs total energy = -1069.56633900 Ry Harris-Foulkes estimate = -1069.57214615 Ry estimated scf accuracy < 0.00003306 Ry iteration # 21 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 4.2 negative rho (up, down): 8.727E-02 0.000E+00 total cpu time spent up to now is 785.9 secs total energy = -1069.57165802 Ry Harris-Foulkes estimate = -1069.57367641 Ry estimated scf accuracy < 0.00047104 Ry iteration # 22 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 3.4 negative rho (up, down): 6.382E-02 0.000E+00 total cpu time spent up to now is 819.6 secs total energy = -1069.57125726 Ry Harris-Foulkes estimate = -1069.57246039 Ry estimated scf accuracy < 0.00011429 Ry iteration # 23 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 3.3 negative rho (up, down): 5.920E-02 0.000E+00 total cpu time spent up to now is 852.6 secs total energy = -1069.57189630 Ry Harris-Foulkes estimate = -1069.57195747 Ry estimated scf accuracy < 0.00000665 Ry iteration # 24 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.94E-09, avg # of iterations = 3.0 negative rho (up, down): 5.255E-02 0.000E+00 total cpu time spent up to now is 880.0 secs total energy = -1069.57185609 Ry Harris-Foulkes estimate = -1069.57192516 Ry estimated scf accuracy < 0.00000145 Ry iteration # 25 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.0 negative rho (up, down): 5.362E-02 0.000E+00 total cpu time spent up to now is 915.3 secs total energy = -1069.57191503 Ry Harris-Foulkes estimate = -1069.57191855 Ry estimated scf accuracy < 0.00000043 Ry iteration # 26 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 3.0 negative rho (up, down): 5.512E-02 0.000E+00 total cpu time spent up to now is 942.1 secs total energy = -1069.57191254 Ry Harris-Foulkes estimate = -1069.57191664 Ry estimated scf accuracy < 0.00000014 Ry iteration # 27 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.4 negative rho (up, down): 5.520E-02 0.000E+00 total cpu time spent up to now is 974.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10131 PWs) bands (ev): -66.2865 -66.2865 -66.2857 -66.2857 -66.2857 -66.2857 -66.2857 -66.2857 -36.9186 -36.9186 -36.9163 -36.9163 -36.9163 -36.9163 -36.9122 -36.9122 -33.0764 -33.0764 -33.0764 -33.0764 -33.0709 -33.0709 -33.0709 -33.0709 -32.9801 -32.9801 -32.9765 -32.9765 -32.9738 -32.9738 -32.9738 -32.9738 -2.6939 -2.6939 -1.4861 -1.4861 -1.4861 -1.4861 -1.4818 -1.4818 2.6214 2.6214 2.6544 2.6544 2.6544 2.6544 3.3497 3.3497 6.2104 6.2104 6.2169 6.2169 6.2169 6.2169 7.2923 7.2923 7.3155 7.3155 7.3155 7.3155 7.5657 7.5657 7.6037 7.6037 7.6037 7.6037 7.7339 7.7339 7.7339 7.7339 8.1646 8.1646 8.4516 8.4516 8.4516 8.4516 8.5402 8.5402 8.6226 8.6226 8.6226 8.6226 9.5142 9.5142 9.5836 9.5836 9.5836 9.5836 9.8332 9.8332 9.8332 9.8332 9.9486 9.9486 9.9870 9.9870 9.9870 9.9870 10.0015 10.0015 10.2522 10.2522 10.2522 10.2522 10.2809 10.2809 10.5218 10.5218 10.5957 10.5957 10.5957 10.5957 12.9582 12.9582 12.9582 12.9582 12.9859 12.9859 14.0331 14.0331 15.1026 15.1026 15.1026 15.1026 15.2733 15.2733 16.0513 16.0513 16.0513 16.0513 16.7513 16.7513 17.1377 17.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 10215 PWs) bands (ev): -66.2865 -66.2865 -66.2859 -66.2859 -66.2857 -66.2857 -66.2856 -66.2856 -36.9187 -36.9177 -36.9172 -36.9167 -36.9155 -36.9153 -36.9129 -36.9127 -33.0773 -33.0772 -33.0748 -33.0747 -33.0714 -33.0714 -33.0713 -33.0712 -32.9797 -32.9792 -32.9767 -32.9764 -32.9756 -32.9747 -32.9734 -32.9730 -2.5327 -2.5327 -1.7074 -1.7058 -1.4417 -1.4401 -1.4010 -1.4000 2.2777 2.2986 2.6168 2.6302 2.9508 2.9797 3.0830 3.1012 6.1699 6.1881 6.2060 6.2418 6.2428 6.2897 6.7460 6.7795 6.8724 6.8991 7.3281 7.3359 7.5593 7.5619 7.6035 7.6218 7.6554 7.6783 7.7442 7.7609 7.8047 7.8291 7.9876 8.0022 8.3035 8.3339 8.4342 8.5290 8.8265 8.8577 9.0548 9.0670 9.1334 9.1499 9.2130 9.2150 9.4317 9.4627 9.7173 9.7445 9.7690 9.7867 9.8683 9.8985 9.9393 10.0004 10.0018 10.0297 10.1034 10.1426 10.1585 10.1904 10.2565 10.2650 10.3765 10.4439 10.4912 10.5127 10.6746 10.7088 10.9035 10.9693 10.9853 11.0344 12.6923 12.7038 13.1249 13.1254 13.4585 13.4702 14.4210 14.4293 14.7223 14.7476 14.8133 14.8434 15.0657 15.0680 15.2643 15.2914 16.0217 16.0357 16.4203 16.4307 16.7648 16.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 10154 PWs) bands (ev): -66.2862 -66.2862 -66.2862 -66.2862 -66.2856 -66.2856 -66.2856 -66.2856 -36.9181 -36.9181 -36.9170 -36.9170 -36.9143 -36.9143 -36.9139 -36.9139 -33.0774 -33.0774 -33.0730 -33.0730 -33.0724 -33.0724 -33.0717 -33.0717 -32.9779 -32.9779 -32.9777 -32.9777 -32.9757 -32.9757 -32.9730 -32.9730 -2.1275 -2.1275 -2.1271 -2.1271 -1.3814 -1.3814 -1.3801 -1.3801 2.3143 2.3143 2.3349 2.3349 3.0201 3.0201 3.0501 3.0501 6.0725 6.0725 6.1042 6.1042 6.2802 6.2802 6.3036 6.3036 6.8907 6.8907 6.8998 6.8998 7.6449 7.6449 7.7001 7.7001 7.7463 7.7463 7.7737 7.7737 8.2710 8.2710 8.3020 8.3020 8.4509 8.4509 8.4646 8.4646 8.7052 8.7052 8.7146 8.7146 9.2371 9.2371 9.2688 9.2688 9.6643 9.6643 9.6804 9.6804 9.8623 9.8623 9.8794 9.8794 10.0223 10.0223 10.0541 10.0541 10.1836 10.1836 10.2105 10.2105 10.5802 10.5802 10.6038 10.6038 10.8401 10.8401 10.8843 10.8843 11.1046 11.1046 11.1101 11.1101 12.9837 12.9837 12.9878 12.9878 14.1538 14.1538 14.1996 14.1996 14.5025 14.5025 14.5248 14.5248 15.1667 15.1667 15.2714 15.2714 15.8774 15.8774 16.0572 16.0572 16.4527 16.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 10209 PWs) bands (ev): -66.2864 -66.2864 -66.2860 -66.2860 -66.2857 -66.2857 -66.2856 -66.2856 -36.9185 -36.9174 -36.9172 -36.9166 -36.9157 -36.9149 -36.9133 -36.9132 -33.0772 -33.0771 -33.0743 -33.0742 -33.0721 -33.0721 -33.0712 -33.0710 -32.9793 -32.9786 -32.9769 -32.9763 -32.9760 -32.9750 -32.9735 -32.9731 -2.3817 -2.3816 -1.7100 -1.7078 -1.5164 -1.5134 -1.3890 -1.3874 2.1245 2.1413 2.5086 2.5240 2.9254 2.9497 2.9881 3.0063 6.0497 6.0581 6.0915 6.1323 6.3390 6.4035 6.7345 6.7604 6.9459 6.9556 7.1055 7.1238 7.2415 7.2618 7.3505 7.3634 7.7183 7.7609 7.8994 7.9073 8.0587 8.0815 8.1192 8.1540 8.3286 8.3778 8.4391 8.4718 8.8660 8.8912 9.1438 9.1628 9.3076 9.3410 9.4330 9.5068 9.5704 9.5893 9.6865 9.7473 9.8206 9.8448 9.8787 9.9017 9.9849 9.9978 10.0156 10.0940 10.1193 10.1834 10.2266 10.3066 10.3851 10.4136 10.4850 10.5072 10.6183 10.6596 10.8202 10.9058 10.9534 11.0385 11.1886 11.2673 12.7208 12.7476 13.0502 13.1152 13.6701 13.7099 14.3495 14.3719 14.4104 14.4831 14.6863 14.8048 14.9339 15.0160 15.2919 15.3452 15.4437 15.5502 16.2179 16.3248 16.6117 16.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 10166 PWs) bands (ev): -66.2861 -66.2861 -66.2861 -66.2861 -66.2856 -66.2856 -66.2856 -66.2856 -36.9177 -36.9177 -36.9168 -36.9168 -36.9146 -36.9146 -36.9142 -36.9142 -33.0769 -33.0769 -33.0740 -33.0740 -33.0722 -33.0722 -33.0714 -33.0714 -32.9781 -32.9781 -32.9775 -32.9775 -32.9754 -32.9754 -32.9734 -32.9734 -2.0147 -2.0147 -2.0138 -2.0138 -1.4412 -1.4412 -1.4395 -1.4395 2.1662 2.1662 2.1807 2.1807 2.9332 2.9332 2.9513 2.9513 6.1498 6.1498 6.1987 6.1987 6.2752 6.2752 6.3521 6.3521 6.6719 6.6719 6.7197 6.7197 7.3452 7.3452 7.3768 7.3768 8.0842 8.0842 8.1150 8.1150 8.3655 8.3655 8.4395 8.4395 8.4602 8.4602 8.5142 8.5142 8.7966 8.7966 8.8308 8.8308 9.5028 9.5028 9.5635 9.5635 9.6287 9.6287 9.6462 9.6462 9.8266 9.8266 9.8480 9.8480 10.0652 10.0652 10.1133 10.1133 10.2859 10.2859 10.3482 10.3482 10.4670 10.4670 10.5485 10.5485 10.8717 10.8717 10.9426 10.9426 11.3188 11.3188 11.4305 11.4305 12.9413 12.9413 12.9585 12.9585 13.9740 13.9740 14.0166 14.0166 14.1685 14.1685 14.2262 14.2262 15.0891 15.0891 15.1769 15.1769 15.8571 15.8571 16.0040 16.0040 16.5577 16.5577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10192 PWs) bands (ev): -66.2861 -66.2861 -66.2861 -66.2861 -66.2857 -66.2857 -66.2857 -66.2857 -36.9170 -36.9170 -36.9170 -36.9170 -36.9147 -36.9147 -36.9147 -36.9147 -33.0756 -33.0756 -33.0756 -33.0756 -33.0716 -33.0716 -33.0716 -33.0716 -32.9778 -32.9778 -32.9778 -32.9778 -32.9745 -32.9745 -32.9745 -32.9745 -1.8405 -1.8405 -1.8405 -1.8405 -1.5618 -1.5618 -1.5618 -1.5618 2.0159 2.0159 2.0159 2.0159 2.8980 2.8980 2.8980 2.8980 6.0386 6.0386 6.0386 6.0386 6.1128 6.1128 6.1128 6.1128 6.9518 6.9518 6.9518 6.9518 7.1928 7.1928 7.1928 7.1928 8.3473 8.3473 8.3473 8.3473 8.5001 8.5001 8.5001 8.5001 8.9881 8.9881 8.9881 8.9881 9.0167 9.0167 9.0167 9.0167 9.2650 9.2650 9.2650 9.2650 9.3959 9.3959 9.3959 9.3959 9.8282 9.8282 9.8282 9.8282 9.9859 9.9859 9.9859 9.9859 10.3202 10.3202 10.3202 10.3202 10.4634 10.4634 10.4634 10.4634 11.3604 11.3604 11.3604 11.3604 11.4240 11.4240 11.4240 11.4240 13.3842 13.3842 13.3842 13.3842 13.6761 13.6761 13.6761 13.6761 14.0416 14.0416 14.0416 14.0416 14.6920 14.6920 14.6920 14.6920 16.0170 16.0170 16.0170 16.0170 16.3782 16.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 10201 PWs) bands (ev): -66.2863 -66.2863 -66.2860 -66.2860 -66.2857 -66.2857 -66.2856 -66.2856 -36.9182 -36.9171 -36.9171 -36.9162 -36.9160 -36.9148 -36.9137 -36.9136 -33.0770 -33.0768 -33.0742 -33.0738 -33.0730 -33.0727 -33.0710 -33.0706 -32.9792 -32.9783 -32.9770 -32.9763 -32.9757 -32.9754 -32.9737 -32.9733 -2.2417 -2.2417 -1.6839 -1.6817 -1.5425 -1.5400 -1.4150 -1.4134 2.0077 2.0214 2.3790 2.3864 2.8222 2.8388 2.8488 2.8529 5.9758 5.9810 6.1669 6.1916 6.2382 6.2997 6.8333 6.8470 6.8796 6.8893 7.0127 7.0506 7.2858 7.3154 7.4808 7.5023 7.5620 7.5756 7.7430 7.7729 7.8461 7.8607 8.4907 8.5150 8.7076 8.7308 8.7590 8.7729 9.0792 9.0809 9.2072 9.2810 9.2978 9.3253 9.5393 9.5553 9.5837 9.6370 9.6771 9.8076 9.8280 9.8581 9.8777 9.8924 9.9032 9.9791 10.0000 10.0716 10.0763 10.1140 10.2531 10.3031 10.5120 10.5413 10.5423 10.6047 10.6231 10.6658 10.9357 10.9920 11.1409 11.1451 11.2196 11.2257 12.8783 12.8909 12.9517 12.9688 13.9281 13.9481 14.1327 14.1480 14.2779 14.3269 14.7793 14.7797 15.0817 15.0868 15.1172 15.2399 15.2445 15.2471 15.9625 16.0154 16.6029 16.6110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 10152 PWs) bands (ev): -66.2861 -66.2861 -66.2861 -66.2861 -66.2857 -66.2857 -66.2857 -66.2857 -36.9174 -36.9174 -36.9166 -36.9166 -36.9149 -36.9149 -36.9144 -36.9144 -33.0766 -33.0766 -33.0739 -33.0739 -33.0733 -33.0733 -33.0707 -33.0707 -32.9786 -32.9786 -32.9766 -32.9766 -32.9755 -32.9755 -32.9737 -32.9737 -1.9134 -1.9134 -1.9124 -1.9124 -1.4717 -1.4717 -1.4700 -1.4700 2.0498 2.0498 2.0604 2.0604 2.7455 2.7455 2.7586 2.7586 5.9696 5.9696 6.0129 6.0129 6.5148 6.5148 6.5487 6.5487 6.7494 6.7494 6.8002 6.8002 7.3746 7.3746 7.3994 7.3994 7.9240 7.9240 7.9587 7.9587 8.3764 8.3764 8.4173 8.4173 8.7505 8.7505 8.8360 8.8360 9.1134 9.1134 9.1503 9.1503 9.4545 9.4545 9.5076 9.5076 9.6762 9.6762 9.7193 9.7193 9.8520 9.8520 9.8915 9.8915 10.0724 10.0724 10.1488 10.1488 10.2666 10.2666 10.3536 10.3536 10.4670 10.4670 10.5121 10.5121 10.8113 10.8113 10.8646 10.8646 11.2946 11.2946 11.4039 11.4039 12.9693 12.9693 12.9860 12.9860 13.8304 13.8304 13.8686 13.8686 14.3933 14.3933 14.4676 14.4676 14.9224 14.9224 14.9963 14.9963 15.7634 15.7634 15.8442 15.8442 16.3981 16.3981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 10188 PWs) bands (ev): -66.2861 -66.2861 -66.2860 -66.2860 -66.2858 -66.2858 -66.2857 -66.2857 -36.9169 -36.9169 -36.9165 -36.9165 -36.9151 -36.9151 -36.9149 -36.9149 -33.0757 -33.0757 -33.0751 -33.0751 -33.0733 -33.0733 -33.0704 -33.0704 -32.9787 -32.9787 -32.9764 -32.9764 -32.9749 -32.9749 -32.9744 -32.9744 -1.7601 -1.7601 -1.7594 -1.7594 -1.5535 -1.5535 -1.5523 -1.5523 1.9558 1.9558 1.9598 1.9598 2.5538 2.5538 2.5568 2.5568 6.1512 6.1512 6.1599 6.1599 6.2100 6.2100 6.2145 6.2145 7.0666 7.0666 7.0719 7.0719 7.2069 7.2069 7.2286 7.2286 8.1474 8.1474 8.1784 8.1784 8.2625 8.2625 8.2803 8.2803 9.2617 9.2617 9.2943 9.2943 9.3020 9.3020 9.3104 9.3104 9.4702 9.4702 9.5042 9.5042 9.5715 9.5715 9.5792 9.5792 9.8272 9.8272 9.8351 9.8351 9.9235 9.9235 9.9508 9.9508 10.3913 10.3913 10.4398 10.4398 10.4851 10.4851 10.5042 10.5042 11.1381 11.1381 11.1408 11.1408 11.2054 11.2054 11.2339 11.2339 13.0835 13.0835 13.0876 13.0876 13.3995 13.3995 13.4233 13.4233 14.5418 14.5418 14.5940 14.5940 14.6117 14.6117 14.7090 14.7090 16.0546 16.0546 16.1284 16.1284 16.1860 16.1860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 10048 PWs) bands (ev): -66.2858 -66.2858 -66.2858 -66.2858 -66.2858 -66.2858 -66.2858 -66.2858 -36.9165 -36.9165 -36.9156 -36.9156 -36.9156 -36.9156 -36.9156 -36.9156 -33.0748 -33.0748 -33.0748 -33.0748 -33.0748 -33.0748 -33.0700 -33.0700 -32.9790 -32.9790 -32.9751 -32.9751 -32.9751 -32.9751 -32.9751 -32.9751 -1.6107 -1.6107 -1.6107 -1.6107 -1.6107 -1.6107 -1.6077 -1.6077 2.0645 2.0645 2.0750 2.0750 2.0750 2.0750 2.0750 2.0750 6.2457 6.2457 6.2545 6.2545 6.2545 6.2545 6.2545 6.2545 7.3193 7.3193 7.3193 7.3193 7.3193 7.3193 7.3297 7.3297 7.8957 7.8957 7.9726 7.9726 7.9726 7.9726 7.9726 7.9726 9.4512 9.4512 9.4512 9.4512 9.4512 9.4512 9.5270 9.5270 9.6524 9.6524 9.6524 9.6524 9.6524 9.6524 9.6663 9.6663 9.9797 9.9797 10.0731 10.0731 10.0731 10.0731 10.0731 10.0731 10.5744 10.5744 10.5744 10.5744 10.5744 10.5744 10.7782 10.7782 10.8933 10.8933 10.9694 10.9694 10.9694 10.9694 10.9694 10.9694 12.9473 12.9473 12.9500 12.9500 12.9500 12.9500 12.9500 12.9500 14.5686 14.5686 14.5686 14.5686 14.5686 14.5686 14.6910 14.6910 16.1430 16.1430 16.1910 16.1910 16.1910 16.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 10166 PWs) bands (ev): -66.2862 -66.2862 -66.2861 -66.2861 -66.2856 -66.2856 -66.2856 -66.2856 -36.9177 -36.9177 -36.9168 -36.9168 -36.9146 -36.9146 -36.9142 -36.9142 -33.0770 -33.0770 -33.0738 -33.0738 -33.0725 -33.0725 -33.0713 -33.0713 -32.9782 -32.9782 -32.9772 -32.9772 -32.9756 -32.9756 -32.9734 -32.9734 -2.0145 -2.0145 -2.0141 -2.0141 -1.4407 -1.4407 -1.4396 -1.4396 2.1513 2.1513 2.1648 2.1648 2.9644 2.9644 2.9855 2.9855 5.8464 5.8464 5.8999 5.8999 6.4019 6.4019 6.4734 6.4734 7.0011 7.0011 7.0515 7.0515 7.2759 7.2759 7.3052 7.3052 7.9949 7.9949 8.0358 8.0358 8.4471 8.4471 8.5055 8.5055 8.5349 8.5349 8.5526 8.5526 8.6854 8.6854 8.7121 8.7121 9.3213 9.3213 9.3809 9.3809 9.7248 9.7248 9.7585 9.7585 9.8555 9.8555 9.9198 9.9198 10.0498 10.0498 10.1348 10.1348 10.2230 10.2230 10.3216 10.3216 10.4993 10.4993 10.5615 10.5615 10.8731 10.8731 10.9265 10.9265 11.2800 11.2800 11.3345 11.3345 13.0193 13.0193 13.0450 13.0450 14.0130 14.0130 14.0435 14.0435 14.4432 14.4432 14.4799 14.4799 14.9672 14.9672 15.0433 15.0433 15.7208 15.7208 15.8060 15.8060 16.3834 16.3834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9475 ev ! total energy = -1069.57191576 Ry Harris-Foulkes estimate = -1069.57191572 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -471.92180969 Ry hartree contribution = 290.47719513 Ry xc contribution = -189.35981351 Ry ewald contribution = -698.76748768 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file SbRhS.save init_run : 12.09s CPU 31.75s WALL ( 1 calls) electrons : 894.58s CPU 906.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.94s CPU 7.92s WALL ( 1 calls) potinit : 0.53s CPU 2.85s WALL ( 1 calls) Called by electrons: c_bands : 778.44s CPU 787.33s WALL ( 27 calls) sum_band : 76.94s CPU 78.14s WALL ( 27 calls) v_of_rho : 0.65s CPU 2.15s WALL ( 28 calls) v_h : 0.05s CPU 0.06s WALL ( 28 calls) v_xc : 0.60s CPU 1.45s WALL ( 28 calls) newd : 38.79s CPU 39.23s WALL ( 28 calls) mix_rho : 0.72s CPU 1.98s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.88s CPU 1.00s WALL ( 605 calls) cegterg : 755.92s CPU 764.50s WALL ( 297 calls) Called by sum_band: sum_band:bec : 9.64s CPU 9.79s WALL ( 297 calls) addusdens : 13.31s CPU 13.34s WALL ( 27 calls) Called by *egterg: h_psi : 328.75s CPU 332.00s WALL ( 1250 calls) s_psi : 60.89s CPU 61.11s WALL ( 1250 calls) g_psi : 0.63s CPU 0.63s WALL ( 942 calls) cdiaghg : 239.05s CPU 240.19s WALL ( 1239 calls) cegterg:over : 60.60s CPU 60.79s WALL ( 942 calls) cegterg:upda : 22.83s CPU 22.97s WALL ( 942 calls) cegterg:last : 12.76s CPU 12.76s WALL ( 329 calls) Called by h_psi: h_psi:vloc : 220.58s CPU 222.01s WALL ( 1250 calls) h_psi:vnl : 107.28s CPU 109.01s WALL ( 1250 calls) add_vuspsi : 47.50s CPU 48.53s WALL ( 1250 calls) General routines calbec : 77.32s CPU 77.87s WALL ( 1547 calls) fft : 1.66s CPU 3.86s WALL ( 852 calls) ffts : 0.23s CPU 0.23s WALL ( 220 calls) fftw : 237.02s CPU 238.75s WALL ( 581976 calls) interpolate : 0.51s CPU 0.55s WALL ( 220 calls) Parallel routines fft_scatter : 149.11s CPU 139.68s WALL ( 583048 calls) PWSCF : 15m18.65s CPU 16m25.36s WALL This run was terminated on: 2:24:12 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=