Program PWSCF v.5.1.1 starts on 19Jul2015 at 0:37:43 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 3620 2422 381 Max 25 19 6 3641 2463 408 Sum 1169 885 261 174001 117033 18619 bravais-lattice index = 14 lattice parameter (alat) = 7.6469 a.u. unit-cell volume = 2606.3248 (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)= 7.646896 celldm(2)= 1.000000 celldm(3)= 5.829144 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.012092 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.012092 0.999927 0.000000 ) a(3) = ( 0.000000 0.000000 5.829144 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012093 -0.000000 ) b(2) = ( 0.000000 1.000073 -0.000000 ) b(3) = ( 0.000000 0.000000 0.171552 ) 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 =( 0.4939540 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4999634 ) ( 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 0.0571839), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666789 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666789 0.0571839), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333577 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333577 0.0571839), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000366 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000366 0.0571839), wk = 0.0185185 k( 9) = ( 0.1666667 0.0020155 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0020155 0.0571839), wk = 0.0370370 k( 11) = ( 0.1666667 0.1686943 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1686943 0.0571839), wk = 0.0370370 k( 13) = ( 0.1666667 0.3353732 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3353732 0.0571839), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4980211 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4980211 0.0571839), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3313422 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3313422 0.0571839), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1646634 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1646634 0.0571839), wk = 0.0370370 k( 21) = ( 0.3333333 0.0040309 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0040309 0.0571839), wk = 0.0370370 k( 23) = ( 0.3333333 0.1707098 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1707098 0.0571839), wk = 0.0370370 k( 25) = ( 0.3333333 0.3373887 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3373887 0.0571839), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4960056 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4960056 0.0571839), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3293268 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3293268 0.0571839), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1626479 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1626479 0.0571839), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0060464 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0060464 0.0571839), wk = 0.0185185 k( 35) = ( -0.5000000 0.1606324 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1606324 0.0571839), wk = 0.0370370 k( 37) = ( -0.5000000 0.3273113 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3273113 0.0571839), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5060830 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5060830 0.0571839), 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: 174001 G-vectors FFT dimensions: ( 40, 40, 225) Smooth grid: 117033 G-vectors FFT dimensions: ( 36, 36, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 674, 48) NL pseudopotentials 0.70 Mb ( 337, 136) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.03 Mb ( 3627) G-vector shells 0.01 Mb ( 1826) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 674, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.002749 starting charge 39.99775, renormalised to 40.00000 negative rho (up, down): 2.749E-03 0.000E+00 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 1.9 negative rho (up, down): 2.776E-03 0.000E+00 total cpu time spent up to now is 82.5 secs total energy = -367.77217155 Ry Harris-Foulkes estimate = -367.89019924 Ry estimated scf accuracy < 0.28864337 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-04, avg # of iterations = 2.3 negative rho (up, down): 2.806E-03 0.000E+00 total cpu time spent up to now is 100.2 secs total energy = -367.81110903 Ry Harris-Foulkes estimate = -367.81562665 Ry estimated scf accuracy < 0.02177817 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 4.8 negative rho (up, down): 2.863E-03 0.000E+00 total cpu time spent up to now is 120.6 secs total energy = -367.81246367 Ry Harris-Foulkes estimate = -367.81292728 Ry estimated scf accuracy < 0.00602825 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.5 negative rho (up, down): 2.936E-03 0.000E+00 total cpu time spent up to now is 138.3 secs total energy = -367.81285402 Ry Harris-Foulkes estimate = -367.81283214 Ry estimated scf accuracy < 0.00134738 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.37E-06, avg # of iterations = 5.5 negative rho (up, down): 2.936E-03 0.000E+00 total cpu time spent up to now is 158.7 secs total energy = -367.81294383 Ry Harris-Foulkes estimate = -367.81293874 Ry estimated scf accuracy < 0.00006371 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.1 negative rho (up, down): 2.928E-03 0.000E+00 total cpu time spent up to now is 176.7 secs total energy = -367.81295078 Ry Harris-Foulkes estimate = -367.81295358 Ry estimated scf accuracy < 0.00001438 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 2.5 negative rho (up, down): 2.924E-03 0.000E+00 total cpu time spent up to now is 195.8 secs total energy = -367.81295310 Ry Harris-Foulkes estimate = -367.81295436 Ry estimated scf accuracy < 0.00000373 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-09, avg # of iterations = 2.0 negative rho (up, down): 2.919E-03 0.000E+00 total cpu time spent up to now is 212.9 secs total energy = -367.81295361 Ry Harris-Foulkes estimate = -367.81295358 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 negative rho (up, down): 2.917E-03 0.000E+00 total cpu time spent up to now is 231.2 secs total energy = -367.81295364 Ry Harris-Foulkes estimate = -367.81295372 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.3 negative rho (up, down): 2.916E-03 0.000E+00 total cpu time spent up to now is 250.8 secs total energy = -367.81295367 Ry Harris-Foulkes estimate = -367.81295369 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 2.5 negative rho (up, down): 2.912E-03 0.000E+00 total cpu time spent up to now is 268.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14643 PWs) bands (ev): -22.8875 -22.8875 -22.8855 -22.8855 -22.8583 -22.8583 -22.8566 -22.8566 -21.8587 -21.8587 -21.8576 -21.8576 -21.8383 -21.8383 -21.8289 -21.8289 -21.8198 -21.8198 -21.8122 -21.8122 -14.5224 -14.5224 -13.1711 -13.1711 -7.3413 -7.3413 -5.4339 -5.4339 -5.0970 -5.0970 -4.3664 -4.3664 -4.2297 -4.2297 -3.1716 -3.1716 -3.0443 -3.0443 -1.2572 -1.2572 -0.1851 -0.1851 1.9886 1.9886 2.5792 2.5827 2.6243 2.7196 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 0.0572 ( 14656 PWs) bands (ev): -22.8875 -22.8875 -22.8855 -22.8855 -22.8583 -22.8583 -22.8566 -22.8566 -21.8587 -21.8587 -21.8576 -21.8576 -21.8383 -21.8383 -21.8289 -21.8289 -21.8198 -21.8198 -21.8122 -21.8122 -14.5224 -14.5224 -13.1711 -13.1711 -7.3413 -7.3413 -5.4339 -5.4339 -5.0970 -5.0970 -4.3664 -4.3664 -4.2297 -4.2297 -3.1716 -3.1716 -3.0443 -3.0443 -1.2572 -1.2572 -0.1851 -0.1851 1.9990 1.9991 2.4618 2.4635 2.6163 2.6167 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 ( 14663 PWs) bands (ev): -22.8872 -22.8870 -22.8857 -22.8843 -22.8584 -22.8571 -22.8562 -22.8557 -21.8586 -21.8572 -21.8571 -21.8564 -21.8381 -21.8358 -21.8296 -21.8274 -21.8205 -21.8181 -21.8136 -21.8124 -14.3673 -14.3664 -13.1338 -13.1319 -7.8055 -7.8032 -6.2515 -6.2501 -4.9459 -4.9428 -4.1504 -4.0928 -3.9533 -3.8871 -2.9946 -2.9706 -2.3896 -2.3467 -1.4835 -1.4811 0.0870 0.0947 1.8772 1.9133 2.4237 2.4970 2.7669 2.8152 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 0.0572 ( 14654 PWs) bands (ev): -22.8872 -22.8870 -22.8857 -22.8843 -22.8584 -22.8571 -22.8562 -22.8557 -21.8586 -21.8572 -21.8571 -21.8564 -21.8381 -21.8358 -21.8296 -21.8274 -21.8205 -21.8181 -21.8136 -21.8124 -14.3673 -14.3664 -13.1338 -13.1319 -7.8055 -7.8032 -6.2515 -6.2501 -4.9459 -4.9428 -4.1504 -4.0928 -3.9533 -3.8871 -2.9946 -2.9706 -2.3896 -2.3467 -1.4835 -1.4811 0.0870 0.0947 1.8778 1.9142 2.4406 2.5235 2.6992 2.7234 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 ( 14683 PWs) bands (ev): -22.8865 -22.8856 -22.8854 -22.8837 -22.8571 -22.8555 -22.8554 -22.8543 -21.8576 -21.8566 -21.8561 -21.8559 -21.8353 -21.8311 -21.8304 -21.8260 -21.8196 -21.8154 -21.8151 -21.8124 -13.9480 -13.9470 -13.1439 -13.1418 -8.4428 -8.4408 -7.5316 -7.5289 -4.4044 -4.4002 -3.6171 -3.5618 -3.3566 -3.2925 -2.7621 -2.7487 -1.9833 -1.9801 -1.3688 -1.3416 0.4512 0.4899 0.8844 0.9083 1.7022 1.7465 1.9117 1.9261 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 0.0572 ( 14678 PWs) bands (ev): -22.8865 -22.8856 -22.8854 -22.8837 -22.8571 -22.8555 -22.8554 -22.8543 -21.8576 -21.8566 -21.8561 -21.8559 -21.8353 -21.8311 -21.8304 -21.8260 -21.8196 -21.8154 -21.8151 -21.8124 -13.9480 -13.9470 -13.1439 -13.1418 -8.4428 -8.4408 -7.5316 -7.5289 -4.4044 -4.4002 -3.6171 -3.5618 -3.3566 -3.2925 -2.7621 -2.7487 -1.9833 -1.9801 -1.3688 -1.3416 0.4512 0.4899 0.8844 0.9082 1.7022 1.7465 1.9117 1.9261 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 ( 14652 PWs) bands (ev): -22.8857 -22.8857 -22.8843 -22.8843 -22.8557 -22.8557 -22.8542 -22.8542 -21.8568 -21.8568 -21.8565 -21.8565 -21.8322 -21.8322 -21.8272 -21.8272 -21.8171 -21.8171 -21.8126 -21.8126 -13.4400 -13.4400 -13.4399 -13.4399 -8.3891 -8.3891 -8.3882 -8.3882 -3.6553 -3.6553 -3.6512 -3.6512 -2.9374 -2.9374 -2.9283 -2.9283 -1.5907 -1.5907 -1.5595 -1.5595 0.5612 0.5612 0.6358 0.6358 1.4788 1.4788 1.5428 1.5428 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 0.0572 ( 14656 PWs) bands (ev): -22.8857 -22.8857 -22.8843 -22.8843 -22.8557 -22.8557 -22.8542 -22.8542 -21.8568 -21.8568 -21.8565 -21.8565 -21.8322 -21.8322 -21.8272 -21.8272 -21.8171 -21.8171 -21.8126 -21.8126 -13.4400 -13.4400 -13.4399 -13.4399 -8.3891 -8.3891 -8.3882 -8.3882 -3.6553 -3.6553 -3.6512 -3.6512 -2.9374 -2.9374 -2.9283 -2.9283 -1.5907 -1.5907 -1.5595 -1.5595 0.5612 0.5612 0.6358 0.6358 1.4788 1.4788 1.5428 1.5428 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 0.0020-0.0000 ( 14663 PWs) bands (ev): -22.8872 -22.8870 -22.8857 -22.8843 -22.8584 -22.8571 -22.8562 -22.8557 -21.8586 -21.8572 -21.8571 -21.8564 -21.8381 -21.8358 -21.8296 -21.8274 -21.8205 -21.8181 -21.8136 -21.8124 -14.3673 -14.3664 -13.1338 -13.1319 -7.8055 -7.8032 -6.2515 -6.2501 -4.9459 -4.9428 -4.1504 -4.0928 -3.9533 -3.8871 -2.9946 -2.9706 -2.3896 -2.3467 -1.4835 -1.4811 0.0870 0.0947 1.8772 1.9133 2.4237 2.4970 2.7672 2.8149 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 0.0020 0.0572 ( 14654 PWs) bands (ev): -22.8872 -22.8870 -22.8857 -22.8843 -22.8584 -22.8571 -22.8562 -22.8557 -21.8586 -21.8572 -21.8571 -21.8564 -21.8381 -21.8358 -21.8296 -21.8274 -21.8205 -21.8181 -21.8136 -21.8124 -14.3673 -14.3664 -13.1338 -13.1319 -7.8055 -7.8032 -6.2515 -6.2501 -4.9459 -4.9428 -4.1504 -4.0928 -3.9533 -3.8871 -2.9946 -2.9706 -2.3896 -2.3467 -1.4835 -1.4811 0.0870 0.0947 1.8778 1.9142 2.4406 2.5235 2.6992 2.7233 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 0.1687-0.0000 ( 14648 PWs) bands (ev): -22.8875 -22.8868 -22.8854 -22.8831 -22.8588 -22.8562 -22.8557 -22.8549 -21.8590 -21.8577 -21.8550 -21.8543 -21.8393 -21.8347 -21.8296 -21.8255 -21.8204 -21.8164 -21.8152 -21.8129 -14.2133 -14.2115 -13.0937 -13.0898 -7.9845 -7.9809 -6.5882 -6.5872 -4.9035 -4.8876 -4.7831 -4.7825 -3.6034 -3.5821 -2.9697 -2.9641 -1.6843 -1.6644 -1.5537 -1.5451 0.3874 0.3971 1.3633 1.3671 2.1181 2.1680 2.4372 2.4420 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 0.1687 0.0572 ( 14647 PWs) bands (ev): -22.8875 -22.8868 -22.8854 -22.8831 -22.8588 -22.8562 -22.8557 -22.8549 -21.8590 -21.8577 -21.8550 -21.8543 -21.8393 -21.8347 -21.8296 -21.8255 -21.8204 -21.8164 -21.8152 -21.8129 -14.2133 -14.2115 -13.0937 -13.0898 -7.9845 -7.9809 -6.5882 -6.5872 -4.9035 -4.8876 -4.7831 -4.7825 -3.6034 -3.5821 -2.9697 -2.9641 -1.6843 -1.6644 -1.5537 -1.5451 0.3874 0.3971 1.3633 1.3671 2.1181 2.1682 2.4435 2.4486 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 0.3354-0.0000 ( 14641 PWs) bands (ev): -22.8874 -22.8862 -22.8846 -22.8826 -22.8578 -22.8553 -22.8547 -22.8537 -21.8590 -21.8585 -21.8550 -21.8536 -21.8371 -21.8322 -21.8293 -21.8239 -21.8183 -21.8167 -21.8144 -21.8126 -13.8095 -13.8073 -13.0903 -13.0864 -8.3058 -8.3028 -7.4555 -7.4522 -4.9122 -4.8919 -4.3111 -4.3021 -3.6628 -3.6227 -2.7464 -2.7449 -2.0942 -2.0812 -1.6000 -1.5935 0.5597 0.6019 1.3331 1.3672 1.5469 1.5677 2.0532 2.0607 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 0.3354 0.0572 ( 14657 PWs) bands (ev): -22.8874 -22.8862 -22.8846 -22.8826 -22.8578 -22.8553 -22.8547 -22.8537 -21.8590 -21.8585 -21.8550 -21.8536 -21.8371 -21.8322 -21.8293 -21.8239 -21.8183 -21.8167 -21.8144 -21.8126 -13.8095 -13.8073 -13.0903 -13.0864 -8.3058 -8.3028 -7.4555 -7.4522 -4.9122 -4.8919 -4.3111 -4.3021 -3.6628 -3.6227 -2.7464 -2.7449 -2.0942 -2.0812 -1.6000 -1.5935 0.5597 0.6019 1.3331 1.3672 1.5469 1.5677 2.0532 2.0607 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 = 0.1667-0.4980 0.0000 ( 14628 PWs) bands (ev): -22.8871 -22.8857 -22.8844 -22.8833 -22.8566 -22.8550 -22.8544 -22.8533 -21.8595 -21.8586 -21.8564 -21.8546 -21.8340 -21.8301 -21.8295 -21.8248 -21.8183 -21.8148 -21.8143 -21.8113 -13.3503 -13.3486 -13.3398 -13.3384 -8.1908 -8.1904 -8.1715 -8.1687 -4.2752 -4.2462 -4.2149 -4.1984 -3.4072 -3.4041 -3.3439 -3.3405 -2.1873 -2.1667 -2.1076 -2.0881 0.6988 0.7424 0.9011 0.9139 2.0071 2.0486 2.0506 2.0859 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 = 0.1667-0.4980 0.0572 ( 14630 PWs) bands (ev): -22.8871 -22.8857 -22.8844 -22.8833 -22.8566 -22.8550 -22.8544 -22.8533 -21.8595 -21.8586 -21.8564 -21.8546 -21.8340 -21.8301 -21.8295 -21.8248 -21.8183 -21.8148 -21.8143 -21.8113 -13.3503 -13.3486 -13.3398 -13.3384 -8.1908 -8.1904 -8.1715 -8.1687 -4.2752 -4.2462 -4.2149 -4.1984 -3.4072 -3.4041 -3.3439 -3.3405 -2.1873 -2.1667 -2.1075 -2.0881 0.6988 0.7424 0.9011 0.9139 2.0071 2.0485 2.0506 2.0859 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 = 0.1667-0.3313 0.0000 ( 14663 PWs) bands (ev): -22.8870 -22.8862 -22.8844 -22.8839 -22.8567 -22.8560 -22.8547 -22.8539 -21.8589 -21.8578 -21.8565 -21.8551 -21.8329 -21.8305 -21.8301 -21.8275 -21.8196 -21.8168 -21.8138 -21.8120 -13.8201 -13.8200 -13.0858 -13.0856 -8.2422 -8.2420 -7.4407 -7.4381 -4.9007 -4.8918 -4.2784 -4.2698 -3.6275 -3.6060 -2.7969 -2.7921 -2.2570 -2.2324 -1.6941 -1.6882 0.5460 0.5519 1.3449 1.4183 1.5938 1.6021 2.0629 2.1133 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 = 0.1667-0.3313 0.0572 ( 14657 PWs) bands (ev): -22.8870 -22.8862 -22.8844 -22.8839 -22.8567 -22.8560 -22.8547 -22.8539 -21.8589 -21.8578 -21.8565 -21.8551 -21.8329 -21.8305 -21.8301 -21.8275 -21.8196 -21.8168 -21.8138 -21.8120 -13.8201 -13.8200 -13.0858 -13.0856 -8.2422 -8.2420 -7.4407 -7.4381 -4.9007 -4.8918 -4.2784 -4.2698 -3.6275 -3.6060 -2.7969 -2.7921 -2.2570 -2.2324 -1.6941 -1.6882 0.5460 0.5519 1.3449 1.4183 1.5938 1.6021 2.0629 2.1134 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 = 0.1667-0.1647-0.0000 ( 14670 PWs) bands (ev): -22.8870 -22.8870 -22.8847 -22.8847 -22.8573 -22.8573 -22.8553 -22.8553 -21.8581 -21.8581 -21.8560 -21.8560 -21.8347 -21.8347 -21.8290 -21.8290 -21.8195 -21.8195 -21.8131 -21.8131 -14.2192 -14.2192 -13.0930 -13.0930 -7.9133 -7.9133 -6.5624 -6.5624 -4.9293 -4.9293 -4.7434 -4.7434 -3.6020 -3.6020 -3.0115 -3.0115 -1.8348 -1.8348 -1.5652 -1.5652 0.3849 0.3849 1.4119 1.4119 2.2325 2.2325 2.4309 2.4309 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 = 0.1667-0.1647 0.0572 ( 14678 PWs) bands (ev): -22.8870 -22.8870 -22.8847 -22.8847 -22.8573 -22.8573 -22.8553 -22.8553 -21.8581 -21.8581 -21.8560 -21.8560 -21.8347 -21.8347 -21.8290 -21.8290 -21.8195 -21.8195 -21.8131 -21.8131 -14.2192 -14.2192 -13.0930 -13.0930 -7.9134 -7.9134 -6.5624 -6.5624 -4.9293 -4.9293 -4.7434 -4.7434 -3.6020 -3.6020 -3.0115 -3.0115 -1.8348 -1.8348 -1.5652 -1.5652 0.3849 0.3849 1.4119 1.4119 2.2327 2.2329 2.4368 2.4373 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 0.0040-0.0000 ( 14683 PWs) bands (ev): -22.8865 -22.8856 -22.8854 -22.8837 -22.8571 -22.8555 -22.8554 -22.8543 -21.8576 -21.8566 -21.8561 -21.8559 -21.8353 -21.8311 -21.8304 -21.8260 -21.8196 -21.8154 -21.8151 -21.8124 -13.9480 -13.9470 -13.1439 -13.1418 -8.4428 -8.4408 -7.5316 -7.5289 -4.4044 -4.4002 -3.6171 -3.5618 -3.3566 -3.2925 -2.7621 -2.7487 -1.9833 -1.9801 -1.3688 -1.3416 0.4512 0.4899 0.8844 0.9083 1.7022 1.7465 1.9117 1.9261 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 0.0040 0.0572 ( 14678 PWs) bands (ev): -22.8865 -22.8856 -22.8854 -22.8837 -22.8571 -22.8555 -22.8554 -22.8543 -21.8576 -21.8566 -21.8561 -21.8559 -21.8353 -21.8311 -21.8304 -21.8260 -21.8196 -21.8154 -21.8151 -21.8124 -13.9480 -13.9470 -13.1439 -13.1418 -8.4428 -8.4408 -7.5316 -7.5289 -4.4044 -4.4002 -3.6171 -3.5618 -3.3566 -3.2925 -2.7621 -2.7487 -1.9833 -1.9801 -1.3688 -1.3416 0.4512 0.4899 0.8844 0.9083 1.7022 1.7465 1.9117 1.9261 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 0.1707-0.0000 ( 14641 PWs) bands (ev): -22.8874 -22.8862 -22.8846 -22.8826 -22.8578 -22.8553 -22.8547 -22.8537 -21.8590 -21.8585 -21.8550 -21.8536 -21.8371 -21.8322 -21.8293 -21.8239 -21.8183 -21.8167 -21.8144 -21.8126 -13.8095 -13.8073 -13.0903 -13.0864 -8.3058 -8.3028 -7.4555 -7.4522 -4.9122 -4.8919 -4.3111 -4.3021 -3.6628 -3.6227 -2.7464 -2.7449 -2.0942 -2.0812 -1.6000 -1.5935 0.5597 0.6019 1.3331 1.3672 1.5469 1.5677 2.0532 2.0607 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 0.1707 0.0572 ( 14657 PWs) bands (ev): -22.8874 -22.8862 -22.8846 -22.8826 -22.8578 -22.8553 -22.8547 -22.8537 -21.8590 -21.8585 -21.8550 -21.8536 -21.8371 -21.8322 -21.8293 -21.8239 -21.8183 -21.8167 -21.8144 -21.8126 -13.8095 -13.8073 -13.0903 -13.0864 -8.3058 -8.3028 -7.4555 -7.4522 -4.9122 -4.8919 -4.3111 -4.3021 -3.6628 -3.6227 -2.7464 -2.7449 -2.0942 -2.0812 -1.6000 -1.5935 0.5597 0.6019 1.3331 1.3672 1.5469 1.5677 2.0532 2.0607 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 0.3374-0.0000 ( 14610 PWs) bands (ev): -22.8881 -22.8866 -22.8842 -22.8828 -22.8575 -22.8554 -22.8538 -22.8528 -21.8612 -21.8603 -21.8570 -21.8545 -21.8359 -21.8325 -21.8271 -21.8224 -21.8179 -21.8152 -21.8143 -21.8108 -13.4700 -13.4673 -13.0221 -13.0181 -7.9572 -7.9568 -7.3926 -7.3884 -5.7791 -5.7485 -4.6286 -4.5696 -4.2430 -4.2100 -3.2362 -3.2182 -2.9285 -2.9243 -2.3691 -2.3492 0.6812 0.7183 2.1821 2.2075 2.5160 2.6093 3.1658 3.2363 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 0.3374 0.0572 ( 14601 PWs) bands (ev): -22.8881 -22.8866 -22.8842 -22.8828 -22.8575 -22.8554 -22.8538 -22.8528 -21.8612 -21.8603 -21.8570 -21.8545 -21.8359 -21.8325 -21.8271 -21.8224 -21.8179 -21.8152 -21.8143 -21.8108 -13.4700 -13.4673 -13.0221 -13.0181 -7.9572 -7.9568 -7.3926 -7.3884 -5.7791 -5.7485 -4.6286 -4.5696 -4.2430 -4.2100 -3.2362 -3.2182 -2.9285 -2.9243 -2.3691 -2.3492 0.6812 0.7183 2.1821 2.2075 2.5160 2.6093 3.1659 3.2363 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 = 0.3333-0.4960 0.0000 ( 14585 PWs) bands (ev): -22.8878 -22.8868 -22.8844 -22.8838 -22.8567 -22.8556 -22.8532 -22.8526 -21.8625 -21.8606 -21.8594 -21.8570 -21.8338 -21.8320 -21.8256 -21.8229 -21.8175 -21.8156 -21.8116 -21.8098 -13.1467 -13.1449 -13.1286 -13.1269 -7.6655 -7.6617 -7.5649 -7.5618 -5.4999 -5.4829 -5.4250 -5.3858 -4.0583 -4.0396 -3.8936 -3.8634 -3.0780 -3.0776 -2.9145 -2.9105 1.5056 1.5491 1.7104 1.7236 2.9483 3.0268 3.0440 3.0710 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 = 0.3333-0.4960 0.0572 ( 14581 PWs) bands (ev): -22.8878 -22.8868 -22.8844 -22.8838 -22.8567 -22.8556 -22.8532 -22.8526 -21.8625 -21.8606 -21.8594 -21.8570 -21.8338 -21.8320 -21.8256 -21.8229 -21.8175 -21.8156 -21.8116 -21.8098 -13.1467 -13.1449 -13.1286 -13.1269 -7.6655 -7.6617 -7.5649 -7.5618 -5.4999 -5.4829 -5.4250 -5.3858 -4.0583 -4.0396 -3.8936 -3.8634 -3.0780 -3.0776 -2.9145 -2.9105 1.5056 1.5491 1.7104 1.7236 2.9483 3.0268 3.0440 3.0710 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 = 0.3333-0.3293-0.0000 ( 14612 PWs) bands (ev): -22.8870 -22.8870 -22.8841 -22.8841 -22.8562 -22.8562 -22.8534 -22.8534 -21.8603 -21.8603 -21.8572 -21.8572 -21.8321 -21.8321 -21.8262 -21.8262 -21.8176 -21.8176 -21.8115 -21.8115 -13.4878 -13.4878 -13.0111 -13.0111 -7.8312 -7.8312 -7.4106 -7.4106 -5.8296 -5.8296 -4.4125 -4.4125 -4.2238 -4.2238 -3.4507 -3.4507 -3.0983 -3.0983 -2.2979 -2.2979 0.7244 0.7244 2.1402 2.1402 2.6642 2.6642 3.2530 3.2530 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 = 0.3333-0.3293 0.0572 ( 14589 PWs) bands (ev): -22.8870 -22.8870 -22.8841 -22.8841 -22.8562 -22.8562 -22.8534 -22.8534 -21.8603 -21.8603 -21.8572 -21.8572 -21.8321 -21.8321 -21.8262 -21.8262 -21.8176 -21.8176 -21.8115 -21.8115 -13.4878 -13.4878 -13.0111 -13.0111 -7.8311 -7.8311 -7.4107 -7.4107 -5.8296 -5.8296 -4.4125 -4.4125 -4.2238 -4.2238 -3.4507 -3.4507 -3.0983 -3.0983 -2.2979 -2.2979 0.7244 0.7244 2.1402 2.1402 2.6642 2.6642 3.2530 3.2530 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 = 0.3333-0.1626-0.0000 ( 14663 PWs) bands (ev): -22.8870 -22.8862 -22.8844 -22.8839 -22.8567 -22.8560 -22.8547 -22.8539 -21.8589 -21.8578 -21.8565 -21.8551 -21.8329 -21.8305 -21.8301 -21.8275 -21.8196 -21.8168 -21.8138 -21.8120 -13.8201 -13.8200 -13.0858 -13.0856 -8.2422 -8.2420 -7.4407 -7.4381 -4.9007 -4.8918 -4.2784 -4.2698 -3.6275 -3.6060 -2.7969 -2.7921 -2.2570 -2.2324 -1.6941 -1.6882 0.5460 0.5519 1.3449 1.4183 1.5938 1.6021 2.0629 2.1133 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 = 0.3333-0.1626 0.0572 ( 14657 PWs) bands (ev): -22.8870 -22.8862 -22.8844 -22.8839 -22.8567 -22.8560 -22.8547 -22.8539 -21.8589 -21.8578 -21.8565 -21.8551 -21.8329 -21.8305 -21.8301 -21.8275 -21.8196 -21.8168 -21.8138 -21.8120 -13.8201 -13.8200 -13.0858 -13.0856 -8.2422 -8.2420 -7.4407 -7.4381 -4.9007 -4.8918 -4.2784 -4.2698 -3.6275 -3.6060 -2.7969 -2.7921 -2.2570 -2.2324 -1.6941 -1.6882 0.5460 0.5519 1.3449 1.4183 1.5938 1.6021 2.0629 2.1134 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 =-0.5000-0.0060 0.0000 ( 14652 PWs) bands (ev): -22.8857 -22.8857 -22.8843 -22.8843 -22.8557 -22.8557 -22.8542 -22.8542 -21.8568 -21.8568 -21.8565 -21.8565 -21.8322 -21.8322 -21.8272 -21.8272 -21.8171 -21.8171 -21.8126 -21.8126 -13.4400 -13.4400 -13.4399 -13.4399 -8.3891 -8.3891 -8.3882 -8.3882 -3.6553 -3.6553 -3.6512 -3.6512 -2.9374 -2.9374 -2.9283 -2.9283 -1.5907 -1.5907 -1.5595 -1.5595 0.5612 0.5612 0.6358 0.6358 1.4788 1.4788 1.5428 1.5428 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 =-0.5000-0.0060 0.0572 ( 14656 PWs) bands (ev): -22.8857 -22.8857 -22.8843 -22.8843 -22.8557 -22.8557 -22.8542 -22.8542 -21.8568 -21.8568 -21.8565 -21.8565 -21.8322 -21.8322 -21.8272 -21.8272 -21.8171 -21.8171 -21.8126 -21.8126 -13.4400 -13.4400 -13.4399 -13.4399 -8.3891 -8.3891 -8.3882 -8.3882 -3.6553 -3.6553 -3.6512 -3.6512 -2.9374 -2.9374 -2.9283 -2.9283 -1.5907 -1.5907 -1.5595 -1.5595 0.5612 0.5612 0.6358 0.6358 1.4788 1.4788 1.5428 1.5428 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 0.1606 0.0000 ( 14628 PWs) bands (ev): -22.8871 -22.8857 -22.8844 -22.8833 -22.8566 -22.8550 -22.8544 -22.8533 -21.8595 -21.8586 -21.8564 -21.8546 -21.8340 -21.8301 -21.8295 -21.8248 -21.8183 -21.8148 -21.8143 -21.8113 -13.3503 -13.3486 -13.3398 -13.3384 -8.1908 -8.1904 -8.1715 -8.1687 -4.2752 -4.2462 -4.2149 -4.1984 -3.4072 -3.4041 -3.3439 -3.3405 -2.1873 -2.1667 -2.1076 -2.0881 0.6988 0.7424 0.9011 0.9139 2.0071 2.0486 2.0506 2.0859 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 0.1606 0.0572 ( 14630 PWs) bands (ev): -22.8871 -22.8857 -22.8844 -22.8833 -22.8566 -22.8550 -22.8544 -22.8533 -21.8595 -21.8586 -21.8564 -21.8546 -21.8340 -21.8301 -21.8295 -21.8248 -21.8183 -21.8148 -21.8143 -21.8113 -13.3503 -13.3486 -13.3398 -13.3384 -8.1908 -8.1904 -8.1715 -8.1687 -4.2752 -4.2462 -4.2149 -4.1984 -3.4072 -3.4041 -3.3439 -3.3405 -2.1873 -2.1667 -2.1075 -2.0881 0.6988 0.7424 0.9011 0.9139 2.0071 2.0486 2.0506 2.0859 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 0.3273 0.0000 ( 14585 PWs) bands (ev): -22.8878 -22.8868 -22.8844 -22.8838 -22.8567 -22.8556 -22.8532 -22.8526 -21.8625 -21.8606 -21.8594 -21.8570 -21.8338 -21.8320 -21.8256 -21.8229 -21.8175 -21.8156 -21.8116 -21.8098 -13.1467 -13.1449 -13.1286 -13.1269 -7.6655 -7.6617 -7.5649 -7.5618 -5.4999 -5.4829 -5.4250 -5.3858 -4.0583 -4.0396 -3.8936 -3.8634 -3.0780 -3.0776 -2.9145 -2.9105 1.5056 1.5491 1.7104 1.7236 2.9483 3.0268 3.0440 3.0710 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 0.3273 0.0572 ( 14581 PWs) bands (ev): -22.8878 -22.8868 -22.8844 -22.8838 -22.8567 -22.8556 -22.8532 -22.8526 -21.8625 -21.8606 -21.8594 -21.8570 -21.8338 -21.8320 -21.8256 -21.8229 -21.8175 -21.8156 -21.8116 -21.8098 -13.1467 -13.1449 -13.1286 -13.1269 -7.6655 -7.6617 -7.5649 -7.5618 -5.4999 -5.4829 -5.4250 -5.3858 -4.0583 -4.0396 -3.8936 -3.8634 -3.0780 -3.0776 -2.9145 -2.9105 1.5056 1.5491 1.7104 1.7236 2.9483 3.0268 3.0440 3.0710 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 =-0.5000-0.5061 0.0000 ( 14568 PWs) bands (ev): -22.8875 -22.8875 -22.8847 -22.8847 -22.8562 -22.8562 -22.8525 -22.8525 -21.8631 -21.8631 -21.8603 -21.8603 -21.8328 -21.8328 -21.8227 -21.8227 -21.8162 -21.8162 -21.8094 -21.8094 -13.0338 -13.0338 -13.0129 -13.0129 -7.2820 -7.2820 -6.9513 -6.9513 -6.2010 -6.2010 -5.7809 -5.7809 -4.7794 -4.7794 -4.7426 -4.7426 -3.0054 -3.0054 -2.8734 -2.8734 1.9475 1.9475 2.1947 2.1947 3.0257 3.0257 3.2793 3.2793 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 =-0.5000-0.5061 0.0572 ( 14548 PWs) bands (ev): -22.8875 -22.8875 -22.8847 -22.8847 -22.8562 -22.8562 -22.8525 -22.8525 -21.8631 -21.8631 -21.8603 -21.8603 -21.8328 -21.8328 -21.8227 -21.8227 -21.8162 -21.8162 -21.8094 -21.8094 -13.0338 -13.0338 -13.0129 -13.0129 -7.2820 -7.2820 -6.9513 -6.9513 -6.2010 -6.2010 -5.7809 -5.7809 -4.7794 -4.7794 -4.7426 -4.7426 -3.0054 -3.0054 -2.8734 -2.8734 1.9475 1.9475 2.1947 2.1947 3.0257 3.0257 3.2793 3.2793 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 -0.7906 ev ! total energy = -367.81295368 Ry Harris-Foulkes estimate = -367.81295368 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1662.48825494 Ry hartree contribution = 842.76005627 Ry xc contribution = -106.21019660 Ry ewald contribution = 558.12544159 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SnS.save init_run : 9.38s CPU 20.03s WALL ( 1 calls) electrons : 222.10s CPU 225.15s WALL ( 1 calls) Called by init_run: wfcinit : 5.71s CPU 6.75s WALL ( 1 calls) potinit : 0.38s CPU 1.94s WALL ( 1 calls) Called by electrons: c_bands : 184.05s CPU 185.48s WALL ( 12 calls) sum_band : 31.58s CPU 32.03s WALL ( 12 calls) v_of_rho : 0.32s CPU 0.96s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.29s CPU 0.75s WALL ( 12 calls) newd : 5.92s CPU 6.11s WALL ( 12 calls) mix_rho : 0.67s CPU 1.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.96s WALL ( 1000 calls) cegterg : 169.54s CPU 170.82s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.80s WALL ( 480 calls) addusdens : 2.62s CPU 2.62s WALL ( 12 calls) Called by *egterg: h_psi : 119.54s CPU 121.47s WALL ( 1901 calls) s_psi : 9.90s CPU 9.93s WALL ( 1901 calls) g_psi : 0.28s CPU 0.31s WALL ( 1381 calls) cdiaghg : 17.80s CPU 17.66s WALL ( 1821 calls) cegterg:over : 10.84s CPU 10.36s WALL ( 1381 calls) cegterg:upda : 3.76s CPU 4.24s WALL ( 1381 calls) cegterg:last : 1.96s CPU 2.15s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 99.34s CPU 100.31s WALL ( 1901 calls) h_psi:vnl : 19.96s CPU 20.73s WALL ( 1901 calls) add_vuspsi : 7.79s CPU 8.47s WALL ( 1901 calls) General routines calbec : 16.83s CPU 16.78s WALL ( 2381 calls) fft : 0.85s CPU 1.78s WALL ( 366 calls) ffts : 0.07s CPU 0.27s WALL ( 96 calls) fftw : 113.71s CPU 114.57s WALL ( 272636 calls) interpolate : 0.26s CPU 0.46s WALL ( 96 calls) Parallel routines fft_scatter : 70.77s CPU 70.50s WALL ( 273098 calls) PWSCF : 4m 5.06s CPU 4m49.97s WALL This run was terminated on: 0:42:32 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=