Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:11:51 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 198 121 33 8204 3915 577 Max 199 122 34 8206 3940 580 Sum 7133 4361 1219 295391 141375 20831 bravais-lattice index = 14 lattice parameter (alat) = 19.4052 a.u. unit-cell volume = 4647.0123 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 19.405178 celldm(2)= 1.000000 celldm(3)= 0.709822 celldm(4)= 0.317713 celldm(5)= 0.317713 celldm(6)= 0.175936 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.175936 0.984402 0.000000 ) a(3) = ( 0.225519 0.188787 0.646024 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.178724 -0.296860 ) b(2) = ( 0.000000 1.015846 -0.296860 ) b(3) = ( 0.000000 0.000000 1.547930 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3869826), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7739651), wk = 0.0277778 k( 4) = ( 0.0000000 0.3386152 -0.0989533), wk = 0.0555556 k( 5) = ( 0.0000000 0.3386152 0.2880292), wk = 0.0555556 k( 6) = ( 0.0000000 0.3386152 -0.8729185), wk = 0.0555556 k( 7) = ( 0.0000000 0.3386152 -0.4859359), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0595746 -0.0989533), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0595746 0.2880292), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0595746 -0.8729185), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0595746 -0.4859359), wk = 0.0555556 k( 12) = ( 0.3333333 0.2790406 -0.1979067), wk = 0.0555556 k( 13) = ( 0.3333333 0.2790406 0.1890759), wk = 0.0555556 k( 14) = ( 0.3333333 0.2790406 -0.9718718), wk = 0.0555556 k( 15) = ( 0.3333333 0.2790406 -0.5848892), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3981898 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3981898 0.3869826), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3981898 -0.7739651), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3981898 -0.3869826), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 295391 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 141375 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.81 Mb ( 988, 120) NL pseudopotentials 4.10 Mb ( 494, 544) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 8205) G-vector shells 0.06 Mb ( 8082) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.24 Mb ( 988, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.99 Mb ( 544, 2, 120) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 99.99335, renormalised to 100.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 96.3 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.8 total cpu time spent up to now is 53.8 secs total energy = -450.97757400 Ry Harris-Foulkes estimate = -451.19662788 Ry estimated scf accuracy < 0.34168949 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 5.0 total cpu time spent up to now is 79.0 secs total energy = -450.93362087 Ry Harris-Foulkes estimate = -451.28181159 Ry estimated scf accuracy < 0.84245656 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 2.3 total cpu time spent up to now is 99.9 secs total energy = -451.11040988 Ry Harris-Foulkes estimate = -451.12724657 Ry estimated scf accuracy < 0.04375636 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 122.7 secs total energy = -451.11786679 Ry Harris-Foulkes estimate = -451.12028858 Ry estimated scf accuracy < 0.00505765 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-06, avg # of iterations = 7.5 total cpu time spent up to now is 149.1 secs total energy = -451.11905318 Ry Harris-Foulkes estimate = -451.11940193 Ry estimated scf accuracy < 0.00080387 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 2.2 total cpu time spent up to now is 169.1 secs total energy = -451.11922351 Ry Harris-Foulkes estimate = -451.11924208 Ry estimated scf accuracy < 0.00004053 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.2 total cpu time spent up to now is 189.2 secs total energy = -451.11923498 Ry Harris-Foulkes estimate = -451.11923592 Ry estimated scf accuracy < 0.00000309 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 209.6 secs total energy = -451.11923593 Ry Harris-Foulkes estimate = -451.11923588 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 230.5 secs total energy = -451.11923606 Ry Harris-Foulkes estimate = -451.11923601 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 251.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17685 PWs) bands (ev): -10.5203 -10.5203 -10.1887 -10.1887 -10.1382 -10.1382 -9.8213 -9.8213 -9.7758 -9.7758 -9.6445 -9.6445 -9.6417 -9.6417 -9.6002 -9.6002 -9.3598 -9.3598 -9.3383 -9.3383 -9.2457 -9.2457 -9.1823 -9.1823 -6.0619 -6.0619 -5.9825 -5.9825 -2.8997 -2.8997 -2.8075 -2.8075 -1.7509 -1.7509 -1.3138 -1.3138 -1.2259 -1.2259 -1.1667 -1.1667 -1.0802 -1.0802 -1.0643 -1.0643 -0.8769 -0.8769 -0.7335 -0.7335 -0.5366 -0.5366 -0.4033 -0.4033 -0.3910 -0.3910 -0.2070 -0.2070 -0.0535 -0.0535 0.1797 0.1797 0.2144 0.2144 0.4570 0.4570 0.5397 0.5397 0.5621 0.5621 0.7299 0.7299 0.7790 0.7790 0.8833 0.8833 0.9193 0.9193 0.9444 0.9444 1.1576 1.1576 1.2203 1.2203 1.2751 1.2751 1.4139 1.4139 1.4549 1.4549 1.6215 1.6215 1.7060 1.7060 1.7892 1.7892 1.9328 1.9328 2.0003 2.0003 2.1571 2.1571 4.2313 4.2313 4.6637 4.6637 5.2347 5.2347 5.2841 5.2841 5.4933 5.4933 5.6035 5.6035 5.7452 5.7452 5.8003 5.8003 6.7797 6.7797 6.8451 6.8451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3870 ( 17651 PWs) bands (ev): -10.4562 -10.4562 -10.1750 -10.1750 -10.1391 -10.1391 -9.8112 -9.8112 -9.8073 -9.8073 -9.6920 -9.6920 -9.6650 -9.6650 -9.6271 -9.6271 -9.3644 -9.3644 -9.3390 -9.3390 -9.2322 -9.2322 -9.1799 -9.1799 -6.0440 -6.0440 -5.9833 -5.9833 -2.9036 -2.9036 -2.8016 -2.8016 -1.6103 -1.6103 -1.3685 -1.3685 -1.2544 -1.2544 -1.2019 -1.2019 -1.1040 -1.1040 -1.0247 -1.0247 -0.8508 -0.8508 -0.8111 -0.8111 -0.6172 -0.6172 -0.3804 -0.3804 -0.2948 -0.2948 -0.2135 -0.2135 0.0373 0.0373 0.1999 0.1999 0.3946 0.3946 0.4960 0.4960 0.5198 0.5198 0.6224 0.6224 0.7009 0.7009 0.7825 0.7825 0.8221 0.8221 0.9640 0.9640 1.0218 1.0218 1.0706 1.0706 1.2017 1.2017 1.3363 1.3363 1.4255 1.4255 1.4897 1.4897 1.6014 1.6014 1.6678 1.6678 1.7217 1.7217 1.8628 1.8628 1.9126 1.9126 2.0408 2.0408 4.3596 4.3596 4.5059 4.5059 5.2402 5.2402 5.3106 5.3106 5.4477 5.4477 5.6263 5.6263 5.7294 5.7294 5.8208 5.8208 6.6877 6.6877 6.8431 6.8431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7740 ( 17634 PWs) bands (ev): -10.3585 -10.3585 -10.1758 -10.1758 -10.1590 -10.1590 -9.8321 -9.8321 -9.8062 -9.8062 -9.7401 -9.7401 -9.6943 -9.6943 -9.6478 -9.6478 -9.3693 -9.3693 -9.3416 -9.3416 -9.2047 -9.2047 -9.1894 -9.1894 -6.0273 -6.0273 -5.9846 -5.9846 -2.9283 -2.9283 -2.7797 -2.7797 -1.4270 -1.4270 -1.3760 -1.3760 -1.2973 -1.2973 -1.2139 -1.2139 -1.1154 -1.1154 -1.0860 -1.0860 -0.8345 -0.8345 -0.7671 -0.7671 -0.5457 -0.5457 -0.4206 -0.4206 -0.3369 -0.3369 -0.2446 -0.2446 0.0072 0.0072 0.1819 0.1819 0.4612 0.4612 0.4869 0.4869 0.6548 0.6548 0.6657 0.6657 0.7356 0.7356 0.7404 0.7404 0.9249 0.9249 0.9701 0.9701 1.0190 1.0190 1.0543 1.0543 1.2996 1.2996 1.3476 1.3476 1.3497 1.3497 1.5089 1.5089 1.5724 1.5724 1.6142 1.6142 1.7263 1.7263 1.7466 1.7466 1.9280 1.9280 1.9406 1.9406 4.3337 4.3337 4.3811 4.3811 5.2501 5.2501 5.2958 5.2958 5.4227 5.4227 5.6906 5.6906 5.7119 5.7119 5.7556 5.7556 6.6690 6.6690 6.8685 6.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3386-0.0990 ( 17671 PWs) bands (ev): -10.4774 -10.4774 -10.2473 -10.2473 -10.1395 -10.1395 -9.8015 -9.8015 -9.7946 -9.7946 -9.6754 -9.6754 -9.6316 -9.6316 -9.6002 -9.6002 -9.3579 -9.3579 -9.3203 -9.3203 -9.2264 -9.2264 -9.1822 -9.1822 -6.0374 -6.0374 -5.9906 -5.9906 -2.8829 -2.8829 -2.8346 -2.8346 -1.7276 -1.7276 -1.4824 -1.4824 -1.2996 -1.2996 -1.1828 -1.1828 -1.1188 -1.1188 -1.0135 -1.0135 -0.9154 -0.9154 -0.8192 -0.8192 -0.5315 -0.5315 -0.4453 -0.4453 -0.2653 -0.2653 -0.2181 -0.2181 0.0377 0.0377 0.1806 0.1806 0.2811 0.2811 0.4415 0.4415 0.5426 0.5426 0.6313 0.6313 0.7506 0.7506 0.8156 0.8156 0.9194 0.9194 0.9713 0.9713 1.0187 1.0187 1.1618 1.1618 1.2284 1.2284 1.3108 1.3108 1.4547 1.4547 1.4782 1.4782 1.6256 1.6256 1.6923 1.6923 1.7794 1.7794 1.9232 1.9232 2.0030 2.0030 2.1581 2.1581 4.2812 4.2812 4.5577 4.5577 4.9352 4.9352 5.1332 5.1332 5.4229 5.4229 5.5394 5.5394 5.7854 5.7854 5.8658 5.8658 6.8506 6.8506 6.9052 6.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3386 0.2880 ( 17667 PWs) bands (ev): -10.4428 -10.4428 -10.1866 -10.1866 -10.1387 -10.1387 -9.8198 -9.8198 -9.7922 -9.7922 -9.7057 -9.7057 -9.6838 -9.6838 -9.6244 -9.6244 -9.3657 -9.3657 -9.3174 -9.3174 -9.2304 -9.2304 -9.1829 -9.1829 -6.0299 -6.0299 -5.9755 -5.9755 -2.8755 -2.8755 -2.8346 -2.8346 -1.6231 -1.6231 -1.5221 -1.5221 -1.3108 -1.3108 -1.2071 -1.2071 -1.1092 -1.1092 -1.0285 -1.0285 -0.8609 -0.8609 -0.7971 -0.7971 -0.5652 -0.5652 -0.3793 -0.3793 -0.3200 -0.3200 -0.1841 -0.1841 0.0276 0.0276 0.1861 0.1861 0.3502 0.3502 0.4766 0.4766 0.6248 0.6248 0.7009 0.7009 0.7413 0.7413 0.8348 0.8348 0.8992 0.8992 0.9601 0.9601 1.0395 1.0395 1.1016 1.1016 1.2213 1.2213 1.2897 1.2897 1.4363 1.4363 1.4962 1.4962 1.6127 1.6127 1.6667 1.6667 1.7691 1.7691 1.8741 1.8741 1.9524 1.9524 2.0735 2.0735 4.2305 4.2305 4.5622 4.5622 4.9300 4.9300 5.1090 5.1090 5.4111 5.4111 5.5469 5.5469 5.7355 5.7355 5.8629 5.8629 6.7760 6.7761 6.9131 6.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3386-0.8729 ( 17672 PWs) bands (ev): -10.3583 -10.3583 -10.1742 -10.1742 -10.1445 -10.1445 -9.8309 -9.8309 -9.8131 -9.8131 -9.7480 -9.7480 -9.7154 -9.7154 -9.6492 -9.6492 -9.3710 -9.3710 -9.3169 -9.3169 -9.2146 -9.2146 -9.1859 -9.1859 -6.0164 -6.0164 -5.9721 -5.9721 -2.9009 -2.9009 -2.8112 -2.8112 -1.5765 -1.5765 -1.4281 -1.4281 -1.3244 -1.3244 -1.2264 -1.2264 -1.1396 -1.1396 -1.0548 -1.0548 -0.8410 -0.8410 -0.7727 -0.7727 -0.4944 -0.4944 -0.3637 -0.3637 -0.3228 -0.3228 -0.2574 -0.2574 0.0626 0.0626 0.1867 0.1867 0.4164 0.4164 0.5048 0.5048 0.5987 0.5987 0.6789 0.6789 0.7651 0.7651 0.8372 0.8372 0.9015 0.9015 0.9757 0.9757 1.0699 1.0699 1.1395 1.1395 1.2461 1.2461 1.3051 1.3051 1.4159 1.4159 1.5104 1.5104 1.5994 1.5994 1.6271 1.6271 1.7244 1.7244 1.8423 1.8423 1.9242 1.9242 1.9896 1.9896 4.2463 4.2463 4.4378 4.4378 4.9327 4.9327 5.0751 5.0751 5.4043 5.4043 5.5469 5.5469 5.7665 5.7665 5.8031 5.8031 6.6923 6.6923 6.8912 6.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3386-0.4859 ( 17677 PWs) bands (ev): -10.4098 -10.4098 -10.2309 -10.2309 -10.1409 -10.1409 -9.8254 -9.8254 -9.7928 -9.7928 -9.7107 -9.7107 -9.6643 -9.6643 -9.6325 -9.6325 -9.3652 -9.3652 -9.3186 -9.3186 -9.2148 -9.2148 -9.1806 -9.1806 -6.0233 -6.0233 -5.9870 -5.9870 -2.8913 -2.8913 -2.8257 -2.8257 -1.5869 -1.5869 -1.5331 -1.5331 -1.3506 -1.3506 -1.2052 -1.2052 -1.1051 -1.1051 -1.0085 -1.0085 -0.8847 -0.8847 -0.8130 -0.8130 -0.5762 -0.5762 -0.3706 -0.3706 -0.2750 -0.2750 -0.1604 -0.1604 0.0485 0.0485 0.2142 0.2142 0.3504 0.3504 0.4184 0.4184 0.5647 0.5647 0.6181 0.6181 0.7684 0.7684 0.8437 0.8437 0.8839 0.8839 1.0075 1.0075 1.0471 1.0471 1.1341 1.1341 1.2233 1.2233 1.3246 1.3246 1.4246 1.4246 1.5259 1.5259 1.5655 1.5655 1.6446 1.6446 1.8091 1.8091 1.8877 1.8877 1.9376 1.9376 2.0851 2.0851 4.2873 4.2873 4.4968 4.4968 4.9412 4.9412 5.1004 5.1004 5.4177 5.4177 5.5353 5.5353 5.7294 5.7294 5.8830 5.8830 6.7718 6.7718 6.9605 6.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0596-0.0990 ( 17671 PWs) bands (ev): -10.4774 -10.4774 -10.2473 -10.2473 -10.1395 -10.1395 -9.8015 -9.8015 -9.7946 -9.7946 -9.6754 -9.6754 -9.6316 -9.6316 -9.6002 -9.6002 -9.3579 -9.3579 -9.3203 -9.3203 -9.2264 -9.2264 -9.1822 -9.1822 -6.0374 -6.0374 -5.9906 -5.9906 -2.8829 -2.8829 -2.8346 -2.8346 -1.7276 -1.7276 -1.4824 -1.4824 -1.2996 -1.2996 -1.1828 -1.1828 -1.1189 -1.1189 -1.0135 -1.0135 -0.9154 -0.9154 -0.8192 -0.8192 -0.5315 -0.5315 -0.4453 -0.4453 -0.2653 -0.2653 -0.2181 -0.2181 0.0377 0.0377 0.1806 0.1806 0.2811 0.2811 0.4415 0.4415 0.5426 0.5426 0.6313 0.6313 0.7506 0.7506 0.8156 0.8156 0.9194 0.9194 0.9713 0.9713 1.0187 1.0187 1.1618 1.1618 1.2284 1.2284 1.3108 1.3108 1.4547 1.4547 1.4782 1.4782 1.6256 1.6256 1.6923 1.6923 1.7794 1.7794 1.9233 1.9233 2.0030 2.0030 2.1581 2.1581 4.2812 4.2812 4.5577 4.5577 4.9352 4.9352 5.1332 5.1332 5.4229 5.4229 5.5394 5.5394 5.7854 5.7854 5.8658 5.8658 6.8506 6.8506 6.9052 6.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0596 0.2880 ( 17667 PWs) bands (ev): -10.4428 -10.4428 -10.1866 -10.1866 -10.1387 -10.1387 -9.8198 -9.8198 -9.7922 -9.7922 -9.7057 -9.7057 -9.6838 -9.6838 -9.6244 -9.6244 -9.3657 -9.3657 -9.3174 -9.3174 -9.2304 -9.2304 -9.1829 -9.1829 -6.0299 -6.0299 -5.9755 -5.9755 -2.8755 -2.8755 -2.8346 -2.8346 -1.6231 -1.6231 -1.5221 -1.5221 -1.3108 -1.3108 -1.2071 -1.2071 -1.1092 -1.1092 -1.0285 -1.0285 -0.8609 -0.8609 -0.7971 -0.7971 -0.5652 -0.5652 -0.3793 -0.3793 -0.3200 -0.3200 -0.1841 -0.1841 0.0276 0.0276 0.1861 0.1861 0.3502 0.3502 0.4766 0.4766 0.6248 0.6248 0.7009 0.7009 0.7413 0.7413 0.8348 0.8348 0.8992 0.8992 0.9601 0.9601 1.0395 1.0395 1.1016 1.1016 1.2212 1.2212 1.2897 1.2897 1.4363 1.4363 1.4962 1.4962 1.6127 1.6127 1.6667 1.6667 1.7691 1.7691 1.8741 1.8741 1.9524 1.9524 2.0735 2.0735 4.2305 4.2305 4.5622 4.5622 4.9300 4.9300 5.1090 5.1090 5.4111 5.4111 5.5469 5.5469 5.7354 5.7354 5.8629 5.8629 6.7760 6.7760 6.9130 6.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0596-0.8729 ( 17672 PWs) bands (ev): -10.3583 -10.3583 -10.1742 -10.1742 -10.1445 -10.1445 -9.8308 -9.8308 -9.8132 -9.8132 -9.7480 -9.7480 -9.7154 -9.7154 -9.6492 -9.6492 -9.3710 -9.3710 -9.3169 -9.3169 -9.2146 -9.2146 -9.1859 -9.1859 -6.0164 -6.0164 -5.9721 -5.9721 -2.9009 -2.9009 -2.8112 -2.8112 -1.5765 -1.5765 -1.4281 -1.4281 -1.3244 -1.3244 -1.2264 -1.2264 -1.1396 -1.1396 -1.0548 -1.0548 -0.8410 -0.8410 -0.7727 -0.7727 -0.4944 -0.4944 -0.3637 -0.3637 -0.3228 -0.3228 -0.2574 -0.2574 0.0626 0.0626 0.1867 0.1867 0.4164 0.4164 0.5048 0.5048 0.5987 0.5987 0.6789 0.6789 0.7651 0.7651 0.8372 0.8372 0.9015 0.9015 0.9757 0.9757 1.0699 1.0699 1.1395 1.1395 1.2461 1.2461 1.3051 1.3051 1.4159 1.4159 1.5104 1.5104 1.5994 1.5994 1.6271 1.6271 1.7244 1.7244 1.8423 1.8423 1.9242 1.9242 1.9896 1.9896 4.2463 4.2463 4.4378 4.4378 4.9328 4.9328 5.0751 5.0751 5.4043 5.4043 5.5469 5.5469 5.7665 5.7665 5.8031 5.8031 6.6922 6.6923 6.8914 6.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0596-0.4859 ( 17677 PWs) bands (ev): -10.4098 -10.4098 -10.2309 -10.2309 -10.1409 -10.1409 -9.8254 -9.8254 -9.7928 -9.7928 -9.7107 -9.7107 -9.6643 -9.6643 -9.6325 -9.6325 -9.3652 -9.3652 -9.3186 -9.3186 -9.2148 -9.2148 -9.1806 -9.1806 -6.0233 -6.0233 -5.9870 -5.9870 -2.8913 -2.8913 -2.8257 -2.8257 -1.5869 -1.5869 -1.5331 -1.5331 -1.3506 -1.3506 -1.2052 -1.2052 -1.1051 -1.1051 -1.0085 -1.0085 -0.8847 -0.8847 -0.8130 -0.8130 -0.5762 -0.5762 -0.3706 -0.3706 -0.2750 -0.2750 -0.1604 -0.1604 0.0485 0.0485 0.2142 0.2142 0.3504 0.3504 0.4184 0.4184 0.5647 0.5647 0.6181 0.6181 0.7684 0.7684 0.8437 0.8437 0.8839 0.8839 1.0075 1.0075 1.0471 1.0471 1.1341 1.1341 1.2233 1.2233 1.3246 1.3246 1.4246 1.4246 1.5259 1.5259 1.5655 1.5655 1.6446 1.6446 1.8090 1.8090 1.8877 1.8877 1.9376 1.9376 2.0851 2.0851 4.2873 4.2873 4.4968 4.4968 4.9412 4.9412 5.1004 5.1004 5.4177 5.4177 5.5353 5.5353 5.7294 5.7294 5.8830 5.8830 6.7718 6.7718 6.9605 6.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2790-0.1979 ( 17679 PWs) bands (ev): -10.4428 -10.4428 -10.2340 -10.2340 -10.1834 -10.1834 -9.8812 -9.8812 -9.7708 -9.7708 -9.6721 -9.6721 -9.6135 -9.6135 -9.6044 -9.6044 -9.3442 -9.3442 -9.3116 -9.3116 -9.2134 -9.2134 -9.1804 -9.1804 -6.0095 -6.0095 -6.0023 -6.0023 -2.8776 -2.8776 -2.8430 -2.8430 -1.6922 -1.6922 -1.4506 -1.4506 -1.4106 -1.4106 -1.2688 -1.2688 -1.2345 -1.2345 -1.1074 -1.1074 -0.8912 -0.8912 -0.8473 -0.8473 -0.5345 -0.5345 -0.4464 -0.4464 -0.3362 -0.3362 -0.1329 -0.1329 0.0666 0.0666 0.2641 0.2641 0.3574 0.3574 0.4872 0.4872 0.5698 0.5698 0.6642 0.6642 0.7226 0.7226 0.8269 0.8269 0.9001 0.9001 1.0244 1.0244 1.0980 1.0980 1.1879 1.1879 1.2949 1.2949 1.3376 1.3376 1.4280 1.4280 1.4695 1.4695 1.6394 1.6394 1.7612 1.7612 1.8193 1.8193 1.9818 1.9818 2.0424 2.0424 2.1747 2.1747 4.3669 4.3669 4.4338 4.4338 4.8216 4.8216 4.9185 4.9185 5.0998 5.0998 5.3985 5.3985 5.7766 5.7766 5.8389 5.8389 6.6994 6.6994 7.0529 7.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2790 0.1891 ( 17657 PWs) bands (ev): -10.4377 -10.4377 -10.1776 -10.1776 -10.1315 -10.1315 -9.8380 -9.8380 -9.8275 -9.8275 -9.7127 -9.7127 -9.6620 -9.6620 -9.6277 -9.6277 -9.3455 -9.3455 -9.3122 -9.3122 -9.2350 -9.2350 -9.1858 -9.1858 -6.0048 -6.0048 -5.9775 -5.9775 -2.8716 -2.8716 -2.8348 -2.8348 -1.6313 -1.6313 -1.4688 -1.4688 -1.4191 -1.4191 -1.2933 -1.2933 -1.2185 -1.2185 -1.1039 -1.1039 -0.8776 -0.8776 -0.7713 -0.7713 -0.5019 -0.5019 -0.3838 -0.3838 -0.2817 -0.2817 -0.2189 -0.2189 0.0328 0.0328 0.2474 0.2474 0.3879 0.3879 0.5132 0.5132 0.6145 0.6145 0.6517 0.6517 0.7966 0.7966 0.8448 0.8448 0.9487 0.9487 1.0064 1.0064 1.0608 1.0608 1.0992 1.0992 1.2427 1.2427 1.3591 1.3591 1.4232 1.4232 1.4997 1.4997 1.6580 1.6580 1.7155 1.7155 1.8541 1.8541 1.9106 1.9106 1.9988 1.9988 2.0966 2.0966 4.1269 4.1269 4.5734 4.5734 4.8424 4.8424 4.9438 4.9438 5.0848 5.0848 5.3819 5.3819 5.6817 5.6817 5.8476 5.8476 6.8013 6.8013 6.8444 6.8444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2790-0.9719 ( 17644 PWs) bands (ev): -10.3705 -10.3705 -10.1453 -10.1453 -10.1239 -10.1239 -9.8497 -9.8497 -9.8468 -9.8468 -9.7659 -9.7659 -9.7064 -9.7064 -9.6440 -9.6440 -9.3505 -9.3505 -9.3140 -9.3140 -9.2249 -9.2249 -9.1841 -9.1841 -5.9921 -5.9921 -5.9717 -5.9717 -2.8830 -2.8830 -2.8219 -2.8219 -1.5246 -1.5246 -1.4847 -1.4847 -1.4156 -1.4156 -1.3187 -1.3187 -1.2524 -1.2524 -1.1355 -1.1355 -0.8045 -0.8045 -0.6762 -0.6762 -0.4737 -0.4737 -0.3589 -0.3589 -0.2850 -0.2850 -0.2775 -0.2775 0.0011 0.0011 0.2582 0.2582 0.3747 0.3747 0.5815 0.5815 0.6300 0.6300 0.7299 0.7299 0.7916 0.7916 0.8456 0.8456 0.9548 0.9548 0.9973 0.9973 1.0464 1.0464 1.1859 1.1859 1.2352 1.2352 1.3114 1.3114 1.4578 1.4578 1.4821 1.4821 1.5989 1.5989 1.6873 1.6873 1.8099 1.8099 1.8587 1.8587 1.9468 1.9468 2.0804 2.0804 4.1113 4.1113 4.5132 4.5132 4.7924 4.7924 4.9674 4.9674 5.0919 5.0919 5.3804 5.3804 5.7025 5.7025 5.8176 5.8176 6.7459 6.7459 6.8573 6.8574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2790-0.5849 ( 17673 PWs) bands (ev): -10.3750 -10.3750 -10.2109 -10.2109 -10.1833 -10.1833 -9.8902 -9.8902 -9.7768 -9.7768 -9.7292 -9.7292 -9.6425 -9.6425 -9.6355 -9.6355 -9.3472 -9.3472 -9.3131 -9.3131 -9.2031 -9.2031 -9.1781 -9.1781 -5.9971 -5.9971 -5.9962 -5.9962 -2.8719 -2.8719 -2.8473 -2.8473 -1.5492 -1.5492 -1.4951 -1.4951 -1.4215 -1.4215 -1.3257 -1.3257 -1.2848 -1.2848 -1.1009 -1.1009 -0.8447 -0.8447 -0.7578 -0.7578 -0.5405 -0.5405 -0.3548 -0.3548 -0.2859 -0.2859 -0.1857 -0.1857 0.0604 0.0604 0.2469 0.2469 0.3504 0.3504 0.4746 0.4746 0.5995 0.5995 0.6520 0.6520 0.7547 0.7547 0.8669 0.8669 0.9571 0.9571 1.0221 1.0221 1.0864 1.0864 1.1388 1.1388 1.2539 1.2539 1.3573 1.3573 1.4309 1.4309 1.5393 1.5393 1.6092 1.6092 1.7439 1.7439 1.7744 1.7744 1.9318 1.9318 2.0078 2.0078 2.1270 2.1270 4.3233 4.3233 4.4027 4.4027 4.7972 4.7972 4.9405 4.9405 5.1075 5.1075 5.3856 5.3856 5.7065 5.7065 5.8540 5.8540 6.8504 6.8505 6.9606 6.9606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3982 0.0000 ( 17658 PWs) bands (ev): -10.4361 -10.4361 -10.2440 -10.2440 -10.1910 -10.1910 -9.8559 -9.8559 -9.7707 -9.7707 -9.6717 -9.6717 -9.6442 -9.6442 -9.5907 -9.5907 -9.3478 -9.3478 -9.3066 -9.3066 -9.2147 -9.2147 -9.1780 -9.1780 -6.0266 -6.0266 -5.9858 -5.9858 -2.8988 -2.8988 -2.8235 -2.8235 -1.6882 -1.6882 -1.5058 -1.5058 -1.3813 -1.3813 -1.2751 -1.2751 -1.1811 -1.1811 -1.1106 -1.1106 -0.9329 -0.9329 -0.8227 -0.8227 -0.5413 -0.5413 -0.3946 -0.3946 -0.3719 -0.3719 -0.1380 -0.1380 0.1386 0.1386 0.2206 0.2206 0.2791 0.2791 0.5348 0.5348 0.5902 0.5902 0.6746 0.6746 0.7411 0.7411 0.8604 0.8604 0.9048 0.9048 1.0090 1.0090 1.0860 1.0860 1.1270 1.1270 1.3080 1.3080 1.3685 1.3685 1.3867 1.3867 1.5442 1.5442 1.5805 1.5805 1.7484 1.7484 1.8046 1.8046 1.9075 1.9075 2.0540 2.0540 2.1849 2.1849 4.2864 4.2864 4.5310 4.5310 4.8319 4.8319 5.0130 5.0130 5.1067 5.1067 5.3318 5.3318 5.7690 5.7690 5.9176 5.9176 6.7766 6.7766 6.9892 6.9892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3982 0.3870 ( 17660 PWs) bands (ev): -10.4009 -10.4009 -10.2253 -10.2253 -10.1416 -10.1416 -9.8394 -9.8394 -9.8038 -9.8038 -9.7273 -9.7273 -9.6656 -9.6656 -9.6258 -9.6258 -9.3533 -9.3533 -9.3051 -9.3051 -9.2193 -9.2193 -9.1813 -9.1813 -6.0121 -6.0121 -5.9759 -5.9759 -2.8945 -2.8945 -2.8220 -2.8220 -1.5969 -1.5969 -1.5473 -1.5473 -1.3787 -1.3787 -1.2942 -1.2942 -1.2017 -1.2017 -1.1127 -1.1127 -0.8498 -0.8498 -0.7995 -0.7995 -0.5403 -0.5403 -0.3478 -0.3478 -0.2668 -0.2668 -0.1999 -0.1999 0.1257 0.1257 0.2256 0.2256 0.3351 0.3351 0.5182 0.5182 0.5630 0.5630 0.6653 0.6653 0.8095 0.8095 0.8645 0.8645 0.9278 0.9278 0.9917 0.9917 1.0668 1.0668 1.1278 1.1278 1.2229 1.2229 1.3285 1.3285 1.4249 1.4249 1.5094 1.5094 1.6277 1.6277 1.7005 1.7005 1.8440 1.8440 1.8994 1.8994 2.0190 2.0190 2.1024 2.1024 4.2693 4.2693 4.4591 4.4591 4.8349 4.8349 5.0034 5.0034 5.1050 5.1050 5.3204 5.3204 5.6800 5.6800 5.9600 5.9600 6.7789 6.7789 6.9441 6.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3982-0.7740 ( 17662 PWs) bands (ev): -10.3625 -10.3625 -10.1611 -10.1611 -10.1286 -10.1286 -9.8469 -9.8469 -9.8201 -9.8201 -9.7776 -9.7776 -9.7074 -9.7074 -9.6466 -9.6466 -9.3584 -9.3584 -9.3044 -9.3044 -9.2254 -9.2254 -9.1867 -9.1867 -6.0013 -6.0013 -5.9626 -5.9626 -2.9098 -2.9098 -2.7985 -2.7985 -1.6025 -1.6025 -1.4782 -1.4782 -1.3709 -1.3709 -1.3114 -1.3114 -1.2123 -1.2123 -1.1231 -1.1231 -0.8244 -0.8244 -0.6757 -0.6757 -0.4190 -0.4190 -0.3936 -0.3936 -0.2963 -0.2963 -0.2264 -0.2264 0.0269 0.0269 0.1953 0.1953 0.4045 0.4045 0.5205 0.5205 0.6024 0.6024 0.7481 0.7481 0.7806 0.7806 0.8662 0.8662 0.9156 0.9156 0.9769 0.9769 1.0624 1.0624 1.1938 1.1938 1.2065 1.2065 1.3447 1.3447 1.4319 1.4319 1.5073 1.5073 1.5903 1.5903 1.6832 1.6832 1.7954 1.7954 1.9058 1.9058 1.9428 1.9428 2.0696 2.0696 4.0843 4.0843 4.5257 4.5257 4.8233 4.8233 4.9918 4.9918 5.1053 5.1053 5.3133 5.3133 5.7123 5.7123 5.8567 5.8567 6.6559 6.6559 6.9086 6.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3982-0.3870 ( 17660 PWs) bands (ev): -10.4009 -10.4009 -10.2253 -10.2253 -10.1416 -10.1416 -9.8394 -9.8394 -9.8038 -9.8038 -9.7273 -9.7273 -9.6656 -9.6656 -9.6258 -9.6258 -9.3533 -9.3533 -9.3051 -9.3051 -9.2193 -9.2193 -9.1813 -9.1813 -6.0121 -6.0121 -5.9759 -5.9759 -2.8945 -2.8945 -2.8220 -2.8220 -1.5969 -1.5969 -1.5473 -1.5473 -1.3787 -1.3787 -1.2942 -1.2942 -1.2017 -1.2017 -1.1127 -1.1127 -0.8498 -0.8498 -0.7995 -0.7995 -0.5403 -0.5403 -0.3478 -0.3478 -0.2668 -0.2668 -0.2000 -0.2000 0.1257 0.1257 0.2256 0.2256 0.3351 0.3351 0.5182 0.5182 0.5630 0.5630 0.6653 0.6653 0.8095 0.8095 0.8644 0.8644 0.9278 0.9278 0.9917 0.9917 1.0668 1.0668 1.1278 1.1278 1.2229 1.2229 1.3285 1.3285 1.4249 1.4249 1.5094 1.5094 1.6277 1.6277 1.7005 1.7005 1.8440 1.8440 1.8994 1.8994 2.0190 2.0190 2.1024 2.1024 4.2693 4.2693 4.4591 4.4591 4.8349 4.8349 5.0034 5.0034 5.1050 5.1050 5.3204 5.3204 5.6800 5.6800 5.9600 5.9600 6.7789 6.7789 6.9441 6.9441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6732 ev ! total energy = -451.11923609 Ry Harris-Foulkes estimate = -451.11923608 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.52086168 Ry hartree contribution = 42.58322125 Ry xc contribution = -218.80691858 Ry ewald contribution = -266.37467709 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlSbI6.save init_run : 6.86s CPU 7.29s WALL ( 1 calls) electrons : 228.75s CPU 241.08s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 5.67s WALL ( 1 calls) potinit : 0.22s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 193.27s CPU 197.75s WALL ( 11 calls) sum_band : 30.52s CPU 32.79s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 5.02s CPU 7.40s WALL ( 11 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.13s CPU 1.22s WALL ( 437 calls) cegterg : 176.77s CPU 180.93s WALL ( 209 calls) Called by sum_band: sum_band:bec : 4.03s CPU 4.02s WALL ( 209 calls) addusdens : 3.65s CPU 5.78s WALL ( 11 calls) Called by *egterg: h_psi : 118.08s CPU 119.09s WALL ( 932 calls) s_psi : 19.18s CPU 19.19s WALL ( 932 calls) g_psi : 0.30s CPU 0.27s WALL ( 704 calls) cdiaghg : 20.81s CPU 21.11s WALL ( 894 calls) cegterg:over : 8.42s CPU 8.37s WALL ( 704 calls) cegterg:upda : 7.01s CPU 7.02s WALL ( 704 calls) cegterg:last : 2.49s CPU 2.50s WALL ( 209 calls) cdiaghg:chol : 1.28s CPU 1.31s WALL ( 894 calls) cdiaghg:inve : 0.86s CPU 0.93s WALL ( 894 calls) cdiaghg:para : 1.58s CPU 1.76s WALL ( 1788 calls) Called by h_psi: h_psi:vloc : 86.95s CPU 87.73s WALL ( 932 calls) h_psi:vnl : 30.36s CPU 30.58s WALL ( 932 calls) add_vuspsi : 15.90s CPU 16.11s WALL ( 932 calls) General routines calbec : 19.42s CPU 19.46s WALL ( 1141 calls) fft : 0.37s CPU 0.34s WALL ( 335 calls) ffts : 0.04s CPU 0.05s WALL ( 88 calls) fftw : 96.37s CPU 97.00s WALL ( 327816 calls) interpolate : 0.16s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 27.94s CPU 28.35s WALL ( 328239 calls) PWSCF : 4m 3.63s CPU 4m22.17s WALL This run was terminated on: 11:16:13 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=