Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 5 2226 1051 151 Max 35 21 6 2235 1073 164 Sum 2475 1509 421 160435 76597 11369 bravais-lattice index = 14 lattice parameter (alat) = 7.7989 a.u. unit-cell volume = 2522.2291 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.798899 celldm(2)= 2.107584 celldm(3)= 2.522898 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.107584 0.000000 ) a(3) = ( 0.000000 0.000000 2.522898 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.474477 -0.000000 ) b(3) = ( 0.000000 0.000000 0.396370 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1321232), wk = 0.0444444 k( 3) = ( 0.0000000 0.1581590 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1581590 0.1321232), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1321232), wk = 0.0888889 k( 7) = ( 0.2000000 0.1581590 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1581590 0.1321232), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1321232), wk = 0.0888889 k( 11) = ( 0.4000000 0.1581590 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1581590 0.1321232), wk = 0.0888889 k( 13) = ( 0.0000000 0.1581590 -0.1321232), wk = 0.0444444 k( 14) = ( -0.2000000 0.1581590 -0.1321232), wk = 0.0888889 k( 15) = ( -0.4000000 0.1581590 -0.1321232), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 160435 G-vectors FFT dimensions: ( 40, 81, 100) Smooth grid: 76597 G-vectors FFT dimensions: ( 32, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 300, 86) NL pseudopotentials 0.75 Mb ( 150, 328) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2228) G-vector shells 0.01 Mb ( 1131) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 300, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.86 Mb ( 328, 2, 86) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 71.99705, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.6 secs total energy = -296.59593587 Ry Harris-Foulkes estimate = -296.83369984 Ry estimated scf accuracy < 0.35061304 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.0 secs total energy = -296.64739849 Ry Harris-Foulkes estimate = -296.87639167 Ry estimated scf accuracy < 0.49360569 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.9 secs total energy = -296.74831146 Ry Harris-Foulkes estimate = -296.75326389 Ry estimated scf accuracy < 0.01043896 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-05, avg # of iterations = 4.9 total cpu time spent up to now is 37.9 secs total energy = -296.75121065 Ry Harris-Foulkes estimate = -296.75365169 Ry estimated scf accuracy < 0.00548459 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-06, avg # of iterations = 2.6 total cpu time spent up to now is 44.2 secs total energy = -296.75236392 Ry Harris-Foulkes estimate = -296.75257050 Ry estimated scf accuracy < 0.00045575 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 50.8 secs total energy = -296.75247202 Ry Harris-Foulkes estimate = -296.75247648 Ry estimated scf accuracy < 0.00001335 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -296.75247372 Ry Harris-Foulkes estimate = -296.75248429 Ry estimated scf accuracy < 0.00003737 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 2.9 total cpu time spent up to now is 65.3 secs total energy = -296.75248052 Ry Harris-Foulkes estimate = -296.75247959 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.6 total cpu time spent up to now is 72.1 secs total energy = -296.75248139 Ry Harris-Foulkes estimate = -296.75248107 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 79.4 secs total energy = -296.75248162 Ry Harris-Foulkes estimate = -296.75248154 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.9 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9567 PWs) bands (ev): -8.9953 -8.9953 -8.7815 -8.7815 -7.4244 -7.4244 -7.4099 -7.4099 -7.1762 -7.1762 -7.0781 -7.0781 -6.9397 -6.9397 -6.8935 -6.8935 -3.9929 -3.9929 -3.6690 -3.6690 -2.7062 -2.7062 -2.2577 -2.2577 0.7236 0.7236 0.8100 0.8100 1.4766 1.4766 1.6515 1.6515 1.8052 1.8052 1.8881 1.8881 1.9852 1.9852 2.1358 2.1358 2.9325 2.9325 3.1020 3.1020 3.1554 3.1554 3.3230 3.3230 3.3802 3.3802 3.5197 3.5197 3.6794 3.6794 3.7852 3.7852 3.8020 3.8020 3.9051 3.9051 4.0867 4.0867 4.0995 4.0995 4.2467 4.2467 4.5125 4.5125 4.5956 4.5956 4.6682 4.6682 6.3067 6.3067 6.6772 6.6772 7.0232 7.0232 7.2805 7.2805 7.2991 7.2991 7.3742 7.3742 7.8010 7.8011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1321 ( 9622 PWs) bands (ev): -8.9464 -8.9464 -8.8398 -8.8398 -7.4234 -7.4234 -7.4226 -7.4226 -7.1872 -7.1872 -7.0977 -7.0977 -6.9367 -6.9367 -6.8218 -6.8218 -3.9656 -3.9656 -3.8105 -3.8105 -2.5432 -2.5432 -2.3248 -2.3248 0.6719 0.6719 0.7315 0.7315 1.5474 1.5474 1.6596 1.6596 1.9069 1.9069 1.9838 1.9838 2.0859 2.0859 2.3136 2.3136 2.6365 2.6365 2.9572 2.9572 3.1465 3.1465 3.1619 3.1619 3.3369 3.3369 3.4227 3.4227 3.6649 3.6649 3.7496 3.7496 3.7543 3.7543 3.8475 3.8475 4.0607 4.0607 4.2289 4.2289 4.3886 4.3886 4.7028 4.7028 4.7493 4.7493 4.9064 4.9064 6.2588 6.2588 6.5371 6.5371 6.8845 6.8845 7.0683 7.0683 7.1753 7.1753 7.4136 7.4136 7.6568 7.6568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1582-0.0000 ( 9630 PWs) bands (ev): -8.9351 -8.9351 -8.8254 -8.8254 -7.5144 -7.5144 -7.4751 -7.4751 -7.1795 -7.1795 -7.0786 -7.0786 -6.8641 -6.8641 -6.8185 -6.8185 -3.9200 -3.9200 -3.7536 -3.7536 -2.5378 -2.5378 -2.3151 -2.3151 0.5269 0.5269 0.5646 0.5646 1.3684 1.3684 1.4598 1.4598 1.7658 1.7658 1.8615 1.8615 2.3275 2.3275 2.5718 2.5718 2.7673 2.7673 2.9075 2.9075 3.0025 3.0025 3.3084 3.3084 3.4446 3.4446 3.5155 3.5155 3.6878 3.6878 3.7900 3.7900 3.8237 3.8237 3.9179 3.9179 4.1878 4.1878 4.2257 4.2257 4.4725 4.4725 4.5349 4.5349 4.7704 4.7704 4.9246 4.9246 6.4362 6.4362 6.7237 6.7237 6.9010 6.9010 7.1852 7.1852 7.2353 7.2353 7.4149 7.4149 7.6070 7.6071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1582 0.1321 ( 9608 PWs) bands (ev): -8.9051 -8.9051 -8.8495 -8.8495 -7.5738 -7.5738 -7.5417 -7.5417 -7.0704 -7.0704 -7.0209 -7.0209 -6.8721 -6.8721 -6.8302 -6.8302 -3.9207 -3.9207 -3.8385 -3.8385 -2.4637 -2.4637 -2.3545 -2.3545 0.5509 0.5509 0.6271 0.6271 1.5349 1.5349 1.6162 1.6162 1.8228 1.8228 1.9359 1.9359 2.0787 2.0787 2.3513 2.3513 2.4208 2.4208 2.6271 2.6271 3.1577 3.1577 3.2319 3.2319 3.4339 3.4339 3.5202 3.5202 3.7600 3.7600 3.8214 3.8214 3.9855 3.9855 4.0743 4.0743 4.2204 4.2204 4.4059 4.4059 4.5869 4.5869 4.6935 4.6935 4.7425 4.7425 4.9103 4.9103 6.1641 6.1641 6.3972 6.3972 6.9270 6.9270 7.1149 7.1149 7.2528 7.2528 7.2987 7.2987 7.6322 7.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 9605 PWs) bands (ev): -8.7593 -8.7593 -8.5602 -8.5602 -7.3805 -7.3805 -7.3521 -7.3521 -7.0590 -7.0590 -6.9615 -6.9615 -6.8239 -6.8239 -6.8115 -6.8115 -4.0629 -4.0629 -3.8709 -3.8709 -2.8467 -2.8467 -2.5288 -2.5288 0.6707 0.6707 0.7933 0.7933 0.8793 0.8793 0.9512 0.9512 1.2062 1.2062 1.8211 1.8211 1.9883 1.9883 2.1232 2.1232 2.2189 2.2189 2.3896 2.3896 2.5117 2.5117 2.6192 2.6192 3.0738 3.0738 3.2243 3.2243 3.3616 3.3616 3.6031 3.6031 3.7765 3.7765 4.0283 4.0283 4.2626 4.2626 4.3086 4.3086 4.4686 4.4686 4.6537 4.6537 4.8209 4.8209 4.9324 4.9324 6.8935 6.8935 6.9242 6.9242 7.1374 7.1374 7.2770 7.2770 7.3600 7.3600 7.4359 7.4359 7.8158 7.8158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1321 ( 9596 PWs) bands (ev): -8.7136 -8.7136 -8.6143 -8.6143 -7.3757 -7.3757 -7.3641 -7.3641 -7.0653 -7.0653 -6.9714 -6.9714 -6.8427 -6.8427 -6.7461 -6.7461 -4.0419 -4.0419 -3.9482 -3.9482 -2.7417 -2.7417 -2.5857 -2.5857 0.5871 0.5871 0.6240 0.6240 0.9199 0.9199 1.0277 1.0277 1.3170 1.3170 1.5701 1.5701 1.8837 1.8837 2.0307 2.0307 2.4873 2.4873 2.5667 2.5667 2.7656 2.7656 2.9097 2.9097 3.1367 3.1367 3.4002 3.4002 3.4363 3.4363 3.4960 3.4960 3.7480 3.7480 3.8576 3.8576 4.0497 4.0497 4.1518 4.1518 4.3697 4.3697 4.5044 4.5044 4.6391 4.6391 4.7618 4.7618 6.7119 6.7119 6.9682 6.9682 7.1691 7.1691 7.2983 7.2983 7.7279 7.7279 7.9705 7.9706 8.0778 8.0778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1582-0.0000 ( 9607 PWs) bands (ev): -8.7028 -8.7028 -8.6005 -8.6005 -7.4442 -7.4442 -7.4135 -7.4135 -7.0383 -7.0383 -6.9564 -6.9564 -6.7883 -6.7883 -6.7630 -6.7630 -4.0134 -4.0134 -3.9141 -3.9141 -2.7382 -2.7382 -2.5819 -2.5819 0.6484 0.6484 0.7101 0.7101 0.7947 0.7947 0.9235 0.9235 1.3096 1.3096 1.5716 1.5716 1.7888 1.7888 1.9531 1.9531 2.2105 2.2105 2.4677 2.4677 2.6951 2.6951 2.8649 2.8649 3.0882 3.0882 3.2697 3.2697 3.5543 3.5543 3.7159 3.7159 3.9886 3.9886 4.0663 4.0663 4.1944 4.1944 4.3295 4.3295 4.4510 4.4510 4.6163 4.6163 4.7070 4.7070 4.9045 4.9045 6.4309 6.4309 6.7296 6.7296 7.0675 7.0675 7.1984 7.1984 7.6792 7.6792 7.8138 7.8138 8.1311 8.1311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1582 0.1321 ( 9606 PWs) bands (ev): -8.6749 -8.6749 -8.6232 -8.6232 -7.4782 -7.4782 -7.4560 -7.4560 -6.9745 -6.9745 -6.9295 -6.9295 -6.7964 -6.7964 -6.7575 -6.7575 -4.0046 -4.0046 -3.9549 -3.9549 -2.6974 -2.6974 -2.6199 -2.6199 0.5815 0.5815 0.6315 0.6315 0.7641 0.7641 0.8730 0.8730 1.4032 1.4032 1.5710 1.5710 1.9588 1.9588 2.2404 2.2404 2.4049 2.4049 2.5471 2.5471 2.7202 2.7202 2.8269 2.8269 2.9676 2.9676 3.1845 3.1845 3.4244 3.4244 3.5353 3.5353 3.9468 3.9468 4.0276 4.0276 4.1093 4.1093 4.2213 4.2213 4.4578 4.4578 4.5333 4.5333 4.6563 4.6563 4.7826 4.7826 6.7500 6.7500 6.9952 6.9952 7.2156 7.2156 7.4193 7.4193 7.5218 7.5218 7.8931 7.8931 7.9999 8.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 9549 PWs) bands (ev): -8.1412 -8.1412 -7.9991 -7.9991 -7.5061 -7.5061 -7.4794 -7.4794 -6.8103 -6.8103 -6.7340 -6.7340 -6.7028 -6.7028 -6.6626 -6.6626 -4.0259 -4.0259 -3.9814 -3.9814 -3.4367 -3.4367 -3.3361 -3.3361 0.1719 0.1719 0.3128 0.3128 0.3177 0.3177 0.3685 0.3685 1.1080 1.1080 1.4167 1.4167 1.5464 1.5464 1.8715 1.8715 2.1783 2.1783 2.3190 2.3190 2.5034 2.5034 2.6062 2.6062 2.7994 2.7994 3.0371 3.0371 3.2414 3.2414 3.2733 3.2733 3.4226 3.4226 3.6588 3.6588 3.8591 3.8591 3.9224 3.9224 4.1586 4.1586 4.2987 4.2987 4.3892 4.3892 4.4535 4.4535 6.9476 6.9476 7.3175 7.3175 7.6502 7.6502 7.8476 7.8476 7.8642 7.8642 7.9923 7.9923 8.1165 8.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1321 ( 9558 PWs) bands (ev): -8.1080 -8.1080 -8.0372 -8.0372 -7.4994 -7.4994 -7.4860 -7.4860 -6.8042 -6.8042 -6.7539 -6.7539 -6.6920 -6.6920 -6.6530 -6.6530 -4.0174 -4.0174 -3.9952 -3.9952 -3.4116 -3.4116 -3.3616 -3.3616 0.2313 0.2313 0.2391 0.2391 0.4693 0.4693 0.5831 0.5831 1.0866 1.0866 1.1300 1.1300 1.4880 1.4880 1.6542 1.6542 1.9868 1.9868 2.1259 2.1259 2.4030 2.4030 2.5918 2.5918 2.9455 2.9455 3.1196 3.1196 3.4230 3.4230 3.5132 3.5132 3.6233 3.6233 3.7133 3.7133 3.8500 3.8500 3.9203 3.9203 4.1596 4.1596 4.2049 4.2049 4.6221 4.6221 4.6946 4.6946 6.8835 6.8835 7.1310 7.1310 7.2996 7.2996 7.3723 7.3723 7.5624 7.5624 7.7434 7.7434 8.1345 8.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1582-0.0000 ( 9562 PWs) bands (ev): -8.1000 -8.1000 -8.0273 -8.0273 -7.5110 -7.5110 -7.5002 -7.5002 -6.7824 -6.7824 -6.7387 -6.7387 -6.6999 -6.6999 -6.6843 -6.6843 -4.0110 -4.0110 -3.9892 -3.9892 -3.4145 -3.4145 -3.3645 -3.3645 0.1933 0.1933 0.2766 0.2766 0.3901 0.3901 0.4369 0.4369 1.3137 1.3137 1.4508 1.4508 1.6121 1.6121 1.7473 1.7473 2.0213 2.0213 2.0903 2.0903 2.4143 2.4143 2.5504 2.5504 2.9445 2.9445 3.1054 3.1054 3.2626 3.2626 3.3317 3.3317 3.4655 3.4655 3.7219 3.7219 3.8270 3.8270 3.9809 3.9809 4.0622 4.0622 4.1381 4.1381 4.2308 4.2308 4.3034 4.3034 7.0441 7.0441 7.2533 7.2533 7.6040 7.6040 7.7474 7.7474 7.8603 7.8603 8.0062 8.0062 8.0493 8.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1582 0.1321 ( 9577 PWs) bands (ev): -8.0806 -8.0806 -8.0440 -8.0440 -7.5113 -7.5113 -7.5064 -7.5064 -6.7852 -6.7852 -6.7583 -6.7583 -6.6896 -6.6896 -6.6690 -6.6690 -3.9992 -3.9992 -3.9872 -3.9872 -3.4087 -3.4087 -3.3831 -3.3831 0.2177 0.2177 0.2373 0.2373 0.4835 0.4835 0.5060 0.5060 1.2065 1.2065 1.2952 1.2952 1.5496 1.5496 1.6997 1.6997 2.0244 2.0244 2.2213 2.2213 2.4464 2.4464 2.5874 2.5874 2.8336 2.8336 3.0431 3.0431 3.2007 3.2007 3.3218 3.3218 3.5437 3.5437 3.6460 3.6460 3.7626 3.7626 3.9356 3.9356 4.1132 4.1132 4.3281 4.3281 4.3994 4.3994 4.6018 4.6018 7.0145 7.0145 7.0761 7.0761 7.4552 7.4552 7.6182 7.6182 7.8646 7.8646 7.9997 7.9997 8.1702 8.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1582-0.1321 ( 9608 PWs) bands (ev): -8.9051 -8.9051 -8.8495 -8.8495 -7.5738 -7.5738 -7.5417 -7.5417 -7.0704 -7.0704 -7.0209 -7.0209 -6.8721 -6.8721 -6.8302 -6.8302 -3.9207 -3.9207 -3.8386 -3.8386 -2.4637 -2.4637 -2.3545 -2.3545 0.5509 0.5509 0.6271 0.6271 1.5350 1.5350 1.6162 1.6162 1.8228 1.8228 1.9359 1.9359 2.0787 2.0787 2.3513 2.3513 2.4208 2.4208 2.6272 2.6272 3.1577 3.1577 3.2319 3.2319 3.4339 3.4339 3.5202 3.5202 3.7600 3.7600 3.8214 3.8214 3.9855 3.9855 4.0743 4.0743 4.2205 4.2205 4.4058 4.4058 4.5869 4.5869 4.6935 4.6935 4.7425 4.7425 4.9103 4.9103 6.1641 6.1641 6.3973 6.3973 6.9270 6.9270 7.1149 7.1149 7.2528 7.2528 7.2987 7.2987 7.6322 7.6322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1582-0.1321 ( 9606 PWs) bands (ev): -8.6749 -8.6749 -8.6232 -8.6232 -7.4782 -7.4782 -7.4559 -7.4559 -6.9745 -6.9745 -6.9295 -6.9295 -6.7964 -6.7964 -6.7575 -6.7575 -4.0046 -4.0046 -3.9549 -3.9549 -2.6974 -2.6974 -2.6199 -2.6199 0.5815 0.5815 0.6315 0.6315 0.7641 0.7641 0.8730 0.8730 1.4032 1.4032 1.5709 1.5709 1.9588 1.9588 2.2404 2.2404 2.4049 2.4049 2.5471 2.5471 2.7202 2.7202 2.8268 2.8268 2.9676 2.9676 3.1845 3.1845 3.4244 3.4244 3.5353 3.5353 3.9468 3.9468 4.0276 4.0276 4.1093 4.1093 4.2213 4.2213 4.4578 4.4578 4.5333 4.5333 4.6563 4.6563 4.7825 4.7825 6.7501 6.7501 6.9952 6.9952 7.2156 7.2156 7.4193 7.4193 7.5218 7.5218 7.8931 7.8931 7.9999 8.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1582-0.1321 ( 9577 PWs) bands (ev): -8.0806 -8.0806 -8.0440 -8.0440 -7.5113 -7.5113 -7.5064 -7.5064 -6.7852 -6.7852 -6.7583 -6.7583 -6.6896 -6.6896 -6.6690 -6.6690 -3.9992 -3.9992 -3.9872 -3.9872 -3.4087 -3.4087 -3.3831 -3.3831 0.2177 0.2177 0.2373 0.2373 0.4835 0.4835 0.5061 0.5061 1.2065 1.2065 1.2952 1.2952 1.5496 1.5496 1.6996 1.6996 2.0244 2.0244 2.2213 2.2213 2.4464 2.4464 2.5874 2.5874 2.8336 2.8336 3.0431 3.0431 3.2007 3.2007 3.3218 3.3218 3.5437 3.5437 3.6460 3.6460 3.7626 3.7626 3.9356 3.9356 4.1132 4.1132 4.3281 4.3281 4.3994 4.3994 4.6018 4.6018 7.0145 7.0145 7.0761 7.0761 7.4552 7.4552 7.6182 7.6182 7.8646 7.8646 7.9997 7.9997 8.1702 8.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5068 ev ! total energy = -296.75248173 Ry Harris-Foulkes estimate = -296.75248170 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 23.56106192 Ry hartree contribution = 21.38729877 Ry xc contribution = -137.70511837 Ry ewald contribution = -203.99572405 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SbSeI.save init_run : 2.19s CPU 2.30s WALL ( 1 calls) electrons : 79.44s CPU 80.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.76s CPU 1.80s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 67.08s CPU 67.81s WALL ( 12 calls) sum_band : 10.80s CPU 10.92s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.47s CPU 1.52s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.17s WALL ( 375 calls) cegterg : 64.78s CPU 65.44s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.71s WALL ( 180 calls) addusdens : 0.82s CPU 0.82s WALL ( 12 calls) Called by *egterg: h_psi : 42.47s CPU 43.08s WALL ( 719 calls) s_psi : 3.39s CPU 3.36s WALL ( 719 calls) g_psi : 0.05s CPU 0.05s WALL ( 524 calls) cdiaghg : 14.70s CPU 14.72s WALL ( 689 calls) cegterg:over : 2.38s CPU 2.45s WALL ( 524 calls) cegterg:upda : 1.30s CPU 1.35s WALL ( 524 calls) cegterg:last : 0.54s CPU 0.53s WALL ( 180 calls) cdiaghg:chol : 0.65s CPU 0.63s WALL ( 689 calls) cdiaghg:inve : 0.45s CPU 0.42s WALL ( 689 calls) cdiaghg:para : 0.91s CPU 0.98s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 36.03s CPU 36.55s WALL ( 719 calls) h_psi:vnl : 6.36s CPU 6.46s WALL ( 719 calls) add_vuspsi : 3.31s CPU 3.33s WALL ( 719 calls) General routines calbec : 4.17s CPU 4.26s WALL ( 899 calls) fft : 0.20s CPU 0.23s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 41.44s CPU 41.96s WALL ( 203632 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 29.72s CPU 30.57s WALL ( 204094 calls) PWSCF : 1m27.38s CPU 1m31.10s WALL This run was terminated on: 5:41:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=