Program PWSCF v.5.1.1 starts on 18Jul2015 at 14:49:51 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 24 18 5 1798 1200 189 Max 25 19 6 1805 1227 202 Sum 1161 885 261 86387 58131 9281 bravais-lattice index = 14 lattice parameter (alat) = 7.6321 a.u. unit-cell volume = 1294.3581 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.632097 celldm(2)= 1.000000 celldm(3)= 2.911805 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.013481 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.013481 0.999909 0.000000 ) a(3) = ( 0.000000 0.000000 2.911805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.013482 -0.000000 ) b(2) = ( 0.000000 1.000091 -0.000000 ) b(3) = ( 0.000000 0.000000 0.343430 ) 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sn 14.00 118.71000 Sn( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.4932595 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4999546 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1144765), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666818 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666818 0.1144765), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333636 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333636 0.1144765), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000454 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000454 0.1144765), wk = 0.0185185 k( 9) = ( 0.1666667 0.0022470 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0022470 0.1144765), wk = 0.0370370 k( 11) = ( 0.1666667 0.1689288 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1689288 0.1144765), wk = 0.0370370 k( 13) = ( 0.1666667 0.3356107 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3356107 0.1144765), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4977984 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4977984 0.1144765), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3311166 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3311166 0.1144765), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1644348 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1644348 0.1144765), wk = 0.0370370 k( 21) = ( 0.3333333 0.0044941 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0044941 0.1144765), wk = 0.0370370 k( 23) = ( 0.3333333 0.1711759 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1711759 0.1144765), wk = 0.0370370 k( 25) = ( 0.3333333 0.3378577 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3378577 0.1144765), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4955514 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4955514 0.1144765), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3288696 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3288696 0.1144765), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1621878 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1621878 0.1144765), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0067411 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0067411 0.1144765), wk = 0.0185185 k( 35) = ( -0.5000000 0.1599407 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1599407 0.1144765), wk = 0.0370370 k( 37) = ( -0.5000000 0.3266225 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3266225 0.1144765), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5067865 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5067865 0.1144765), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 86387 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 58131 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 314, 48) NL pseudopotentials 0.33 Mb ( 157, 136) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1804) G-vector shells 0.01 Mb ( 914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 314, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99775, renormalised to 40.00000 negative rho (up, down): 2.690E-05 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 53.6 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.49E-04, avg # of iterations = 1.9 negative rho (up, down): 6.420E-05 0.000E+00 total cpu time spent up to now is 78.3 secs total energy = -367.77046608 Ry Harris-Foulkes estimate = -367.89044423 Ry estimated scf accuracy < 0.29252746 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.2 negative rho (up, down): 1.019E-04 0.000E+00 total cpu time spent up to now is 89.5 secs total energy = -367.81097813 Ry Harris-Foulkes estimate = -367.81550650 Ry estimated scf accuracy < 0.02192400 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 4.3 negative rho (up, down): 1.705E-04 0.000E+00 total cpu time spent up to now is 102.3 secs total energy = -367.81228211 Ry Harris-Foulkes estimate = -367.81278012 Ry estimated scf accuracy < 0.00615582 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.1 negative rho (up, down): 2.566E-04 0.000E+00 total cpu time spent up to now is 113.2 secs total energy = -367.81267758 Ry Harris-Foulkes estimate = -367.81265186 Ry estimated scf accuracy < 0.00137235 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-06, avg # of iterations = 4.6 negative rho (up, down): 2.652E-04 0.000E+00 total cpu time spent up to now is 125.7 secs total energy = -367.81276475 Ry Harris-Foulkes estimate = -367.81276033 Ry estimated scf accuracy < 0.00006473 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.2 negative rho (up, down): 2.625E-04 0.000E+00 total cpu time spent up to now is 137.0 secs total energy = -367.81277210 Ry Harris-Foulkes estimate = -367.81277463 Ry estimated scf accuracy < 0.00001372 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-08, avg # of iterations = 2.4 negative rho (up, down): 2.620E-04 0.000E+00 total cpu time spent up to now is 148.8 secs total energy = -367.81277421 Ry Harris-Foulkes estimate = -367.81277526 Ry estimated scf accuracy < 0.00000342 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 2.1 negative rho (up, down): 2.595E-04 0.000E+00 total cpu time spent up to now is 159.5 secs total energy = -367.81277463 Ry Harris-Foulkes estimate = -367.81277461 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 2.0 negative rho (up, down): 2.597E-04 0.000E+00 total cpu time spent up to now is 171.0 secs total energy = -367.81277468 Ry Harris-Foulkes estimate = -367.81277474 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 2.2 negative rho (up, down): 2.594E-04 0.000E+00 total cpu time spent up to now is 183.3 secs total energy = -367.81277470 Ry Harris-Foulkes estimate = -367.81277472 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 2.1 negative rho (up, down): 2.588E-04 0.000E+00 total cpu time spent up to now is 194.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7277 PWs) bands (ev): -19.7203 -19.7203 -19.7183 -19.7183 -19.6889 -19.6889 -19.6872 -19.6872 -18.6920 -18.6920 -18.6915 -18.6915 -18.6672 -18.6672 -18.6590 -18.6590 -18.6509 -18.6509 -18.6445 -18.6445 -11.3672 -11.3672 -9.9608 -9.9608 -4.2260 -4.2260 -2.2769 -2.2769 -1.8948 -1.8948 -1.2454 -1.2454 -1.0269 -1.0269 -0.0027 -0.0027 0.2049 0.2049 1.9406 1.9406 3.0270 3.0270 4.9252 4.9252 5.9141 5.9141 6.5059 6.5059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1145 ( 7283 PWs) bands (ev): -19.7203 -19.7203 -19.7183 -19.7183 -19.6889 -19.6889 -19.6872 -19.6872 -18.6920 -18.6920 -18.6915 -18.6915 -18.6672 -18.6672 -18.6590 -18.6590 -18.6509 -18.6509 -18.6445 -18.6445 -11.3672 -11.3672 -9.9608 -9.9608 -4.2261 -4.2261 -2.2759 -2.2759 -1.8944 -1.8944 -1.2454 -1.2454 -1.0269 -1.0269 -0.0026 -0.0026 0.2049 0.2049 1.9382 1.9383 2.9618 2.9619 5.3256 5.3304 5.9147 5.9152 6.3783 6.3975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 7271 PWs) bands (ev): -19.7199 -19.7197 -19.7184 -19.7174 -19.6888 -19.6878 -19.6867 -19.6865 -18.6918 -18.6909 -18.6904 -18.6902 -18.6674 -18.6647 -18.6592 -18.6580 -18.6511 -18.6495 -18.6459 -18.6445 -11.2099 -11.2092 -9.9258 -9.9244 -4.6802 -4.6785 -3.0601 -3.0589 -1.7847 -1.7822 -0.9878 -0.9537 -0.7657 -0.7254 0.2234 0.2399 0.8287 0.8596 1.6960 1.6976 3.3151 3.3207 4.9507 4.9682 5.4946 5.5448 6.0308 6.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1145 ( 7276 PWs) bands (ev): -19.7199 -19.7197 -19.7184 -19.7174 -19.6888 -19.6878 -19.6867 -19.6865 -18.6918 -18.6909 -18.6904 -18.6902 -18.6674 -18.6647 -18.6592 -18.6580 -18.6511 -18.6495 -18.6459 -18.6445 -11.2099 -11.2092 -9.9258 -9.9244 -4.6803 -4.6786 -3.0599 -3.0587 -1.7836 -1.7812 -0.9878 -0.9538 -0.7658 -0.7257 0.2234 0.2400 0.8292 0.8602 1.6935 1.6952 3.2542 3.2596 5.0687 5.1012 5.7299 5.7855 6.0338 6.0595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334-0.0000 ( 7287 PWs) bands (ev): -19.7190 -19.7184 -19.7180 -19.7168 -19.6875 -19.6862 -19.6858 -19.6851 -18.6907 -18.6898 -18.6894 -18.6893 -18.6653 -18.6608 -18.6601 -18.6567 -18.6502 -18.6472 -18.6467 -18.6440 -10.7835 -10.7827 -9.9463 -9.9449 -5.2988 -5.2973 -4.3463 -4.3443 -1.2441 -1.2410 -0.4181 -0.3687 -0.1980 -0.1415 0.4710 0.4807 1.1666 1.1681 1.8270 1.8470 3.6096 3.6370 4.1179 4.1391 4.8247 4.8592 5.0835 5.0926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3334 0.1145 ( 7292 PWs) bands (ev): -19.7190 -19.7184 -19.7180 -19.7168 -19.6875 -19.6862 -19.6858 -19.6851 -18.6907 -18.6898 -18.6894 -18.6893 -18.6653 -18.6608 -18.6601 -18.6567 -18.6502 -18.6472 -18.6467 -18.6440 -10.7835 -10.7827 -9.9463 -9.9449 -5.2988 -5.2974 -4.3463 -4.3443 -1.2431 -1.2401 -0.4181 -0.3687 -0.1981 -0.1417 0.4710 0.4807 1.1651 1.1666 1.8287 1.8488 3.6062 3.6329 4.0717 4.0902 4.8222 4.8571 5.0733 5.0777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7276 PWs) bands (ev): -19.7182 -19.7182 -19.7173 -19.7173 -19.6860 -19.6860 -19.6850 -19.6850 -18.6899 -18.6899 -18.6895 -18.6895 -18.6623 -18.6623 -18.6576 -18.6576 -18.6482 -18.6482 -18.6441 -18.6441 -10.2612 -10.2612 -10.2612 -10.2612 -5.2219 -5.2219 -5.2211 -5.2211 -0.4836 -0.4836 -0.4810 -0.4810 0.2784 0.2784 0.2860 0.2860 1.5510 1.5510 1.5766 1.5766 3.7387 3.7387 3.7998 3.7998 4.6351 4.6351 4.6856 4.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1145 ( 7272 PWs) bands (ev): -19.7182 -19.7182 -19.7173 -19.7173 -19.6860 -19.6860 -19.6850 -19.6850 -18.6899 -18.6899 -18.6895 -18.6895 -18.6623 -18.6623 -18.6576 -18.6576 -18.6482 -18.6482 -18.6441 -18.6441 -10.2612 -10.2612 -10.2612 -10.2612 -5.2219 -5.2219 -5.2211 -5.2211 -0.4831 -0.4831 -0.4804 -0.4804 0.2784 0.2784 0.2860 0.2860 1.5503 1.5503 1.5758 1.5758 3.7397 3.7397 3.8012 3.8012 4.6332 4.6332 4.6853 4.6853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0022-0.0000 ( 7271 PWs) bands (ev): -19.7199 -19.7197 -19.7184 -19.7174 -19.6888 -19.6878 -19.6867 -19.6865 -18.6918 -18.6909 -18.6904 -18.6902 -18.6674 -18.6647 -18.6592 -18.6580 -18.6511 -18.6495 -18.6459 -18.6445 -11.2099 -11.2092 -9.9258 -9.9244 -4.6802 -4.6785 -3.0601 -3.0589 -1.7847 -1.7822 -0.9878 -0.9537 -0.7657 -0.7254 0.2234 0.2399 0.8287 0.8596 1.6960 1.6976 3.3151 3.3207 4.9507 4.9682 5.4946 5.5448 6.0308 6.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0022 0.1145 ( 7276 PWs) bands (ev): -19.7199 -19.7197 -19.7184 -19.7174 -19.6888 -19.6878 -19.6867 -19.6865 -18.6918 -18.6909 -18.6904 -18.6902 -18.6674 -18.6647 -18.6592 -18.6580 -18.6511 -18.6495 -18.6459 -18.6445 -11.2099 -11.2092 -9.9258 -9.9244 -4.6803 -4.6786 -3.0599 -3.0587 -1.7836 -1.7812 -0.9878 -0.9538 -0.7658 -0.7257 0.2234 0.2400 0.8292 0.8602 1.6935 1.6952 3.2542 3.2596 5.0687 5.1012 5.7299 5.7856 6.0344 6.0597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1689-0.0000 ( 7266 PWs) bands (ev): -19.7195 -19.7195 -19.7176 -19.7176 -19.6877 -19.6877 -19.6860 -19.6860 -18.6910 -18.6910 -18.6896 -18.6896 -18.6645 -18.6645 -18.6589 -18.6589 -18.6502 -18.6502 -18.6451 -18.6451 -11.0496 -11.0496 -9.8936 -9.8936 -4.8424 -4.8424 -3.4449 -3.4449 -1.6893 -1.6893 -1.5755 -1.5755 -0.3224 -0.3224 0.1497 0.1497 1.4503 1.4503 1.5823 1.5823 3.6497 3.6497 4.6206 4.6206 5.3738 5.3738 5.5912 5.5912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1689 0.1145 ( 7256 PWs) bands (ev): -19.7195 -19.7195 -19.7176 -19.7176 -19.6877 -19.6877 -19.6860 -19.6860 -18.6910 -18.6910 -18.6896 -18.6896 -18.6645 -18.6645 -18.6589 -18.6589 -18.6502 -18.6502 -18.6451 -18.6451 -11.0496 -11.0496 -9.8936 -9.8936 -4.8424 -4.8424 -3.4448 -3.4448 -1.6892 -1.6892 -1.5745 -1.5745 -0.3225 -0.3225 0.1493 0.1493 1.4510 1.4515 1.5794 1.5799 3.5908 3.5912 4.6155 4.6156 5.5322 5.5461 5.7591 5.7810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3356-0.0000 ( 7269 PWs) bands (ev): -19.7194 -19.7188 -19.7173 -19.7170 -19.6868 -19.6863 -19.6853 -19.6848 -18.6913 -18.6908 -18.6896 -18.6886 -18.6632 -18.6609 -18.6599 -18.6576 -18.6501 -18.6478 -18.6455 -18.6437 -10.6348 -10.6348 -9.9058 -9.9057 -5.1285 -5.1284 -4.3123 -4.3106 -1.7180 -1.7123 -1.0897 -1.0840 -0.3820 -0.3679 0.3930 0.3960 0.9974 1.0134 1.5115 1.5161 3.8063 3.8106 4.5480 4.6188 4.8263 4.8368 5.1464 5.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3356 0.1145 ( 7276 PWs) bands (ev): -19.7194 -19.7188 -19.7173 -19.7170 -19.6868 -19.6863 -19.6853 -19.6848 -18.6913 -18.6908 -18.6896 -18.6886 -18.6632 -18.6609 -18.6599 -18.6576 -18.6501 -18.6478 -18.6455 -18.6437 -10.6348 -10.6348 -9.9058 -9.9057 -5.1285 -5.1285 -4.3123 -4.3106 -1.7180 -1.7123 -1.0889 -1.0832 -0.3820 -0.3679 0.3932 0.3962 0.9979 1.0139 1.5097 1.5143 3.7837 3.7879 4.5475 4.6148 4.8062 4.8136 5.1744 5.2307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4978 0.0000 ( 7272 PWs) bands (ev): -19.7195 -19.7185 -19.7172 -19.7165 -19.6867 -19.6855 -19.6849 -19.6842 -18.6921 -18.6915 -18.6897 -18.6883 -18.6635 -18.6601 -18.6601 -18.6560 -18.6486 -18.6464 -18.6453 -18.6431 -10.1837 -10.1827 -10.1487 -10.1476 -5.0332 -5.0329 -4.9808 -4.9787 -1.0840 -1.0738 -1.0469 -1.0261 -0.2229 -0.2225 -0.1327 -0.1312 0.9746 0.9773 1.0483 1.0505 3.8306 3.8704 4.0710 4.0711 5.1998 5.2186 5.2287 5.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4978 0.1145 ( 7264 PWs) bands (ev): -19.7195 -19.7185 -19.7172 -19.7165 -19.6867 -19.6855 -19.6849 -19.6842 -18.6921 -18.6915 -18.6897 -18.6883 -18.6635 -18.6601 -18.6601 -18.6560 -18.6486 -18.6464 -18.6453 -18.6431 -10.1837 -10.1827 -10.1487 -10.1476 -5.0332 -5.0329 -4.9808 -4.9787 -1.0840 -1.0738 -1.0469 -1.0260 -0.2226 -0.2221 -0.1323 -0.1308 0.9748 0.9775 1.0486 1.0508 3.8220 3.8614 4.0606 4.0611 5.2062 5.2253 5.2321 5.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311 0.0000 ( 7274 PWs) bands (ev): -19.7198 -19.7190 -19.7174 -19.7160 -19.6880 -19.6860 -19.6852 -19.6847 -18.6919 -18.6916 -18.6890 -18.6877 -18.6663 -18.6616 -18.6594 -18.6551 -18.6493 -18.6482 -18.6460 -18.6443 -10.6632 -10.6616 -9.8796 -9.8768 -5.1167 -5.1146 -4.2034 -4.2009 -1.7666 -1.7525 -1.1570 -1.1495 -0.4619 -0.4308 0.4643 0.4660 0.9301 0.9421 1.5056 1.5093 3.6498 3.6816 4.5019 4.5236 4.7143 4.7327 5.2321 5.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3311 0.1145 ( 7281 PWs) bands (ev): -19.7198 -19.7190 -19.7174 -19.7160 -19.6880 -19.6860 -19.6852 -19.6847 -18.6919 -18.6916 -18.6890 -18.6877 -18.6663 -18.6616 -18.6594 -18.6551 -18.6493 -18.6482 -18.6460 -18.6443 -10.6632 -10.6616 -9.8796 -9.8768 -5.1168 -5.1146 -4.2034 -4.2009 -1.7666 -1.7525 -1.1562 -1.1487 -0.4619 -0.4307 0.4644 0.4662 0.9306 0.9426 1.5039 1.5077 3.6307 3.6618 4.4952 4.5181 4.6990 4.7151 5.2647 5.2698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1644-0.0000 ( 7288 PWs) bands (ev): -19.7200 -19.7196 -19.7180 -19.7164 -19.6891 -19.6870 -19.6862 -19.6859 -18.6921 -18.6912 -18.6892 -18.6884 -18.6683 -18.6634 -18.6591 -18.6564 -18.6511 -18.6483 -18.6475 -18.6447 -11.0643 -11.0630 -9.8823 -9.8796 -4.7913 -4.7887 -3.3166 -3.3157 -1.8171 -1.8074 -1.6269 -1.6237 -0.4608 -0.4441 0.2256 0.2298 1.4207 1.4329 1.6252 1.6300 3.5965 3.6017 4.4741 4.4748 5.2088 5.2380 5.3960 5.3986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1644 0.1145 ( 7300 PWs) bands (ev): -19.7200 -19.7196 -19.7180 -19.7164 -19.6891 -19.6870 -19.6862 -19.6859 -18.6921 -18.6912 -18.6892 -18.6884 -18.6683 -18.6634 -18.6591 -18.6564 -18.6511 -18.6483 -18.6475 -18.6447 -11.0643 -11.0630 -9.8823 -9.8796 -4.7913 -4.7888 -3.3165 -3.3156 -1.8171 -1.8074 -1.6260 -1.6227 -0.4607 -0.4441 0.2252 0.2295 1.4217 1.4340 1.6224 1.6272 3.5396 3.5446 4.4691 4.4695 5.2196 5.2531 5.7267 5.7339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0045-0.0000 ( 7287 PWs) bands (ev): -19.7190 -19.7184 -19.7180 -19.7168 -19.6875 -19.6862 -19.6858 -19.6851 -18.6907 -18.6898 -18.6894 -18.6893 -18.6653 -18.6608 -18.6601 -18.6567 -18.6502 -18.6472 -18.6467 -18.6440 -10.7835 -10.7827 -9.9463 -9.9449 -5.2988 -5.2973 -4.3463 -4.3443 -1.2441 -1.2410 -0.4181 -0.3687 -0.1980 -0.1415 0.4710 0.4807 1.1666 1.1681 1.8270 1.8470 3.6096 3.6370 4.1179 4.1391 4.8247 4.8592 5.0835 5.0926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0045 0.1145 ( 7292 PWs) bands (ev): -19.7190 -19.7184 -19.7180 -19.7168 -19.6875 -19.6862 -19.6858 -19.6851 -18.6907 -18.6898 -18.6894 -18.6893 -18.6653 -18.6608 -18.6601 -18.6567 -18.6502 -18.6472 -18.6467 -18.6440 -10.7835 -10.7827 -9.9463 -9.9449 -5.2988 -5.2974 -4.3463 -4.3443 -1.2431 -1.2401 -0.4181 -0.3687 -0.1981 -0.1417 0.4710 0.4807 1.1651 1.1666 1.8287 1.8488 3.6062 3.6329 4.0717 4.0902 4.8222 4.8571 5.0733 5.0777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1712-0.0000 ( 7269 PWs) bands (ev): -19.7194 -19.7188 -19.7173 -19.7170 -19.6868 -19.6863 -19.6853 -19.6848 -18.6913 -18.6908 -18.6896 -18.6886 -18.6632 -18.6609 -18.6599 -18.6576 -18.6501 -18.6478 -18.6455 -18.6437 -10.6348 -10.6348 -9.9058 -9.9057 -5.1285 -5.1284 -4.3123 -4.3106 -1.7180 -1.7123 -1.0897 -1.0840 -0.3820 -0.3679 0.3930 0.3960 0.9974 1.0134 1.5115 1.5161 3.8063 3.8106 4.5480 4.6188 4.8263 4.8368 5.1464 5.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1712 0.1145 ( 7276 PWs) bands (ev): -19.7194 -19.7188 -19.7173 -19.7170 -19.6868 -19.6863 -19.6853 -19.6848 -18.6913 -18.6908 -18.6896 -18.6886 -18.6632 -18.6609 -18.6599 -18.6576 -18.6501 -18.6478 -18.6455 -18.6437 -10.6348 -10.6348 -9.9058 -9.9057 -5.1285 -5.1285 -4.3123 -4.3106 -1.7180 -1.7123 -1.0889 -1.0832 -0.3820 -0.3679 0.3932 0.3962 0.9979 1.0139 1.5097 1.5143 3.7837 3.7879 4.5475 4.6148 4.8062 4.8136 5.1744 5.2307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3379-0.0000 ( 7262 PWs) bands (ev): -19.7196 -19.7196 -19.7171 -19.7171 -19.6863 -19.6863 -19.6841 -19.6841 -18.6930 -18.6930 -18.6903 -18.6903 -18.6620 -18.6620 -18.6572 -18.6572 -18.6479 -18.6479 -18.6432 -18.6432 -10.2820 -10.2820 -9.8543 -9.8543 -4.7064 -4.7064 -4.2918 -4.2918 -2.6367 -2.6367 -1.1766 -1.1766 -1.0452 -1.0452 -0.2243 -0.2243 0.1667 0.1667 0.8275 0.8275 3.9196 3.9196 5.3128 5.3128 5.9165 5.9165 6.3049 6.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3379 0.1145 ( 7256 PWs) bands (ev): -19.7196 -19.7196 -19.7171 -19.7171 -19.6863 -19.6863 -19.6841 -19.6841 -18.6930 -18.6930 -18.6903 -18.6903 -18.6620 -18.6620 -18.6572 -18.6572 -18.6479 -18.6479 -18.6432 -18.6432 -10.2820 -10.2820 -9.8543 -9.8543 -4.7064 -4.7064 -4.2918 -4.2918 -2.6366 -2.6366 -1.1766 -1.1766 -1.0451 -1.0451 -0.2237 -0.2237 0.1668 0.1668 0.8276 0.8276 3.8987 3.8987 5.3410 5.3432 5.9001 5.9071 6.2917 6.2923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4956 0.0000 ( 7245 PWs) bands (ev): -19.7202 -19.7195 -19.7174 -19.7171 -19.6866 -19.6859 -19.6838 -19.6834 -18.6950 -18.6937 -18.6924 -18.6906 -18.6632 -18.6617 -18.6570 -18.6549 -18.6471 -18.6458 -18.6434 -18.6417 -9.9920 -9.9909 -9.9267 -9.9254 -4.4797 -4.4769 -4.3412 -4.3388 -2.3438 -2.3334 -2.2823 -2.2555 -0.8097 -0.7946 -0.7375 -0.7132 0.1038 0.1156 0.1678 0.1823 4.6850 4.7202 4.9355 4.9467 6.0488 6.1127 6.1415 6.1616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4956 0.1145 ( 7245 PWs) bands (ev): -19.7202 -19.7195 -19.7174 -19.7171 -19.6866 -19.6859 -19.6838 -19.6834 -18.6950 -18.6937 -18.6924 -18.6906 -18.6632 -18.6617 -18.6570 -18.6549 -18.6471 -18.6458 -18.6434 -18.6417 -9.9920 -9.9909 -9.9267 -9.9254 -4.4797 -4.4769 -4.3412 -4.3388 -2.3438 -2.3334 -2.2823 -2.2555 -0.8097 -0.7946 -0.7375 -0.7133 0.1042 0.1160 0.1682 0.1827 4.6738 4.7085 4.9215 4.9325 6.0598 6.1285 6.1586 6.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3289-0.0000 ( 7234 PWs) bands (ev): -19.7204 -19.7194 -19.7172 -19.7163 -19.6875 -19.6859 -19.6843 -19.6838 -18.6939 -18.6932 -18.6907 -18.6887 -18.6650 -18.6619 -18.6581 -18.6545 -18.6478 -18.6461 -18.6459 -18.6427 -10.3357 -10.3338 -9.8021 -9.7993 -4.7277 -4.7270 -4.1040 -4.1009 -2.6753 -2.6537 -1.3860 -1.3297 -1.1434 -1.1072 -0.2378 -0.2227 0.2586 0.2606 0.7844 0.7979 3.8120 3.8389 5.3576 5.3738 5.6595 5.7397 6.3504 6.4485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3289 0.1145 ( 7259 PWs) bands (ev): -19.7204 -19.7194 -19.7172 -19.7163 -19.6875 -19.6859 -19.6843 -19.6838 -18.6939 -18.6932 -18.6907 -18.6887 -18.6650 -18.6619 -18.6581 -18.6545 -18.6478 -18.6461 -18.6459 -18.6427 -10.3357 -10.3338 -9.8021 -9.7993 -4.7278 -4.7270 -4.1040 -4.1009 -2.6753 -2.6537 -1.3861 -1.3298 -1.1433 -1.1070 -0.2372 -0.2221 0.2586 0.2606 0.7845 0.7980 3.7921 3.8184 5.3934 5.4121 5.6538 5.7283 6.3470 6.4380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1622-0.0000 ( 7274 PWs) bands (ev): -19.7198 -19.7190 -19.7174 -19.7160 -19.6880 -19.6860 -19.6852 -19.6847 -18.6919 -18.6916 -18.6890 -18.6877 -18.6663 -18.6616 -18.6594 -18.6551 -18.6493 -18.6482 -18.6460 -18.6443 -10.6632 -10.6616 -9.8796 -9.8768 -5.1167 -5.1146 -4.2034 -4.2009 -1.7666 -1.7525 -1.1570 -1.1495 -0.4619 -0.4308 0.4643 0.4660 0.9301 0.9421 1.5056 1.5093 3.6498 3.6816 4.5019 4.5236 4.7143 4.7327 5.2321 5.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1622 0.1145 ( 7281 PWs) bands (ev): -19.7198 -19.7190 -19.7174 -19.7160 -19.6880 -19.6860 -19.6852 -19.6847 -18.6919 -18.6916 -18.6890 -18.6877 -18.6663 -18.6616 -18.6594 -18.6551 -18.6493 -18.6482 -18.6460 -18.6443 -10.6632 -10.6616 -9.8796 -9.8768 -5.1168 -5.1146 -4.2034 -4.2009 -1.7666 -1.7525 -1.1562 -1.1487 -0.4619 -0.4307 0.4644 0.4662 0.9306 0.9426 1.5039 1.5077 3.6307 3.6618 4.4952 4.5181 4.6990 4.7151 5.2647 5.2698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067 0.0000 ( 7276 PWs) bands (ev): -19.7182 -19.7182 -19.7173 -19.7173 -19.6860 -19.6860 -19.6850 -19.6850 -18.6899 -18.6899 -18.6895 -18.6895 -18.6623 -18.6623 -18.6576 -18.6576 -18.6482 -18.6482 -18.6441 -18.6441 -10.2612 -10.2612 -10.2612 -10.2612 -5.2219 -5.2219 -5.2211 -5.2211 -0.4836 -0.4836 -0.4810 -0.4810 0.2784 0.2784 0.2860 0.2860 1.5510 1.5510 1.5766 1.5766 3.7387 3.7387 3.7998 3.7998 4.6351 4.6351 4.6856 4.6856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0067 0.1145 ( 7272 PWs) bands (ev): -19.7182 -19.7182 -19.7173 -19.7173 -19.6860 -19.6860 -19.6850 -19.6850 -18.6899 -18.6899 -18.6895 -18.6895 -18.6623 -18.6623 -18.6576 -18.6576 -18.6482 -18.6482 -18.6441 -18.6441 -10.2612 -10.2612 -10.2612 -10.2612 -5.2219 -5.2219 -5.2211 -5.2211 -0.4831 -0.4831 -0.4804 -0.4804 0.2784 0.2784 0.2860 0.2860 1.5503 1.5503 1.5758 1.5758 3.7397 3.7397 3.8012 3.8012 4.6332 4.6332 4.6853 4.6853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1599 0.0000 ( 7272 PWs) bands (ev): -19.7195 -19.7185 -19.7172 -19.7165 -19.6867 -19.6855 -19.6849 -19.6842 -18.6921 -18.6915 -18.6897 -18.6883 -18.6635 -18.6601 -18.6601 -18.6560 -18.6486 -18.6464 -18.6453 -18.6431 -10.1837 -10.1827 -10.1487 -10.1476 -5.0332 -5.0329 -4.9808 -4.9787 -1.0840 -1.0738 -1.0469 -1.0261 -0.2229 -0.2225 -0.1327 -0.1312 0.9746 0.9773 1.0483 1.0505 3.8306 3.8704 4.0710 4.0711 5.1998 5.2186 5.2287 5.2658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1599 0.1145 ( 7264 PWs) bands (ev): -19.7195 -19.7185 -19.7172 -19.7165 -19.6867 -19.6855 -19.6849 -19.6842 -18.6921 -18.6915 -18.6897 -18.6883 -18.6635 -18.6601 -18.6601 -18.6560 -18.6486 -18.6464 -18.6453 -18.6431 -10.1837 -10.1827 -10.1487 -10.1476 -5.0332 -5.0329 -4.9808 -4.9787 -1.0840 -1.0738 -1.0469 -1.0260 -0.2226 -0.2221 -0.1323 -0.1308 0.9748 0.9775 1.0486 1.0508 3.8220 3.8614 4.0606 4.0611 5.2062 5.2253 5.2321 5.2692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3266 0.0000 ( 7245 PWs) bands (ev): -19.7202 -19.7195 -19.7174 -19.7171 -19.6866 -19.6859 -19.6838 -19.6834 -18.6950 -18.6937 -18.6924 -18.6906 -18.6632 -18.6617 -18.6570 -18.6549 -18.6471 -18.6458 -18.6434 -18.6417 -9.9920 -9.9909 -9.9267 -9.9254 -4.4797 -4.4769 -4.3412 -4.3388 -2.3438 -2.3334 -2.2823 -2.2555 -0.8097 -0.7946 -0.7375 -0.7132 0.1038 0.1156 0.1678 0.1823 4.6850 4.7202 4.9355 4.9467 6.0488 6.1127 6.1415 6.1616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3266 0.1145 ( 7245 PWs) bands (ev): -19.7202 -19.7195 -19.7174 -19.7171 -19.6866 -19.6859 -19.6838 -19.6834 -18.6950 -18.6937 -18.6924 -18.6906 -18.6632 -18.6617 -18.6570 -18.6549 -18.6471 -18.6458 -18.6434 -18.6417 -9.9920 -9.9909 -9.9267 -9.9254 -4.4797 -4.4769 -4.3412 -4.3388 -2.3438 -2.3334 -2.2823 -2.2555 -0.8097 -0.7946 -0.7375 -0.7133 0.1042 0.1160 0.1682 0.1827 4.6738 4.7085 4.9215 4.9325 6.0598 6.1285 6.1586 6.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5068 0.0000 ( 7240 PWs) bands (ev): -19.7201 -19.7201 -19.7178 -19.7178 -19.6862 -19.6862 -19.6832 -19.6832 -18.6959 -18.6959 -18.6935 -18.6935 -18.6622 -18.6622 -18.6548 -18.6548 -18.6458 -18.6458 -18.6413 -18.6413 -9.8851 -9.8851 -9.8063 -9.8063 -4.0044 -4.0044 -3.6916 -3.6916 -3.0268 -3.0268 -2.8252 -2.8252 -1.5932 -1.5932 -1.5272 -1.5272 0.1599 0.1599 0.2614 0.2614 5.1945 5.1945 5.4859 5.4859 6.0486 6.0486 6.2967 6.2967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5068 0.1145 ( 7236 PWs) bands (ev): -19.7201 -19.7201 -19.7178 -19.7178 -19.6862 -19.6862 -19.6832 -19.6832 -18.6959 -18.6959 -18.6935 -18.6935 -18.6622 -18.6622 -18.6548 -18.6548 -18.6458 -18.6458 -18.6413 -18.6413 -9.8851 -9.8851 -9.8063 -9.8063 -4.0044 -4.0044 -3.6916 -3.6916 -3.0268 -3.0268 -2.8252 -2.8252 -1.5933 -1.5933 -1.5273 -1.5273 0.1602 0.1602 0.2617 0.2617 5.1892 5.1896 5.4775 5.4779 6.0636 6.0636 6.3025 6.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4267 ev ! total energy = -367.81277471 Ry Harris-Foulkes estimate = -367.81277471 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -507.34759685 Ry hartree contribution = 269.85187370 Ry xc contribution = -106.20982910 Ry ewald contribution = -24.10722247 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnS.save init_run : 7.19s CPU 24.22s WALL ( 1 calls) electrons : 137.41s CPU 141.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.49s CPU 4.73s WALL ( 1 calls) potinit : 0.47s CPU 3.11s WALL ( 1 calls) Called by electrons: c_bands : 114.11s CPU 115.12s WALL ( 12 calls) sum_band : 19.07s CPU 19.81s WALL ( 12 calls) v_of_rho : 0.45s CPU 1.53s WALL ( 12 calls) v_h : 0.08s CPU 0.10s WALL ( 12 calls) v_xc : 0.35s CPU 0.75s WALL ( 12 calls) newd : 3.59s CPU 4.02s WALL ( 12 calls) mix_rho : 0.39s CPU 1.41s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.48s WALL ( 1000 calls) cegterg : 106.65s CPU 107.40s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.63s CPU 1.81s WALL ( 480 calls) addusdens : 1.35s CPU 1.39s WALL ( 12 calls) Called by *egterg: h_psi : 69.15s CPU 70.73s WALL ( 1813 calls) s_psi : 6.88s CPU 6.97s WALL ( 1813 calls) g_psi : 0.13s CPU 0.26s WALL ( 1293 calls) cdiaghg : 15.94s CPU 15.88s WALL ( 1733 calls) cegterg:over : 7.19s CPU 6.83s WALL ( 1293 calls) cegterg:upda : 1.36s CPU 1.82s WALL ( 1293 calls) cegterg:last : 0.79s CPU 0.97s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 55.97s CPU 56.75s WALL ( 1813 calls) h_psi:vnl : 13.06s CPU 13.78s WALL ( 1813 calls) add_vuspsi : 4.82s CPU 5.48s WALL ( 1813 calls) General routines calbec : 11.48s CPU 11.20s WALL ( 2293 calls) fft : 0.94s CPU 2.64s WALL ( 366 calls) ffts : 0.06s CPU 0.30s WALL ( 96 calls) fftw : 64.27s CPU 65.11s WALL ( 270980 calls) interpolate : 0.12s CPU 0.46s WALL ( 96 calls) Parallel routines fft_scatter : 41.02s CPU 41.46s WALL ( 271442 calls) PWSCF : 2m33.63s CPU 3m32.58s WALL This run was terminated on: 14:53:21 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=