Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:26:20 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 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 44 19 5 3224 950 147 Max 45 20 6 3232 978 160 Sum 3169 1413 411 232503 69341 11053 bravais-lattice index = 14 lattice parameter (alat) = 7.4871 a.u. unit-cell volume = 3656.7357 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 27.0000 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)= 7.487094 celldm(2)= 2.932862 celldm(3)= 2.970722 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 2.932862 0.000000 ) a(3) = ( 0.000000 0.000000 2.970722 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.340964 -0.000000 ) b(3) = ( 0.000000 0.000000 0.336619 ) 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.4664311 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4853609 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.4664311 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4853609 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.4664311 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.4853609 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.4664311 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4853609 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1122062), wk = 0.0370370 k( 3) = ( 0.0000000 0.1136546 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1136546 0.1122062), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1122062), wk = 0.0740741 k( 7) = ( 0.1666667 0.1136546 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1136546 0.1122062), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1122062), wk = 0.0740741 k( 11) = ( 0.3333333 0.1136546 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1136546 0.1122062), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1122062), wk = 0.0370370 k( 15) = ( -0.5000000 0.1136546 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1136546 0.1122062), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 232503 G-vectors FFT dimensions: ( 40, 120, 120) Smooth grid: 69341 G-vectors FFT dimensions: ( 25, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 254, 134) NL pseudopotentials 0.85 Mb ( 127, 440) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 3232) G-vector shells 0.01 Mb ( 1599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.08 Mb ( 254, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 1.17 Mb ( 9600, 8) Initial potential from superposition of free atoms starting charge 111.99443, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 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 = 6.42E-04, avg # of iterations = 1.3 total cpu time spent up to now is 24.7 secs total energy = -409.23173688 Ry Harris-Foulkes estimate = -409.70115105 Ry estimated scf accuracy < 0.70794498 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.1 secs total energy = -409.36234112 Ry Harris-Foulkes estimate = -409.71017789 Ry estimated scf accuracy < 0.70627171 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.2 secs total energy = -409.50798201 Ry Harris-Foulkes estimate = -409.52322981 Ry estimated scf accuracy < 0.02927365 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 4.7 total cpu time spent up to now is 68.2 secs total energy = -409.51429095 Ry Harris-Foulkes estimate = -409.52568629 Ry estimated scf accuracy < 0.03030561 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 81.7 secs total energy = -409.51947568 Ry Harris-Foulkes estimate = -409.52090237 Ry estimated scf accuracy < 0.00341613 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 4.8 total cpu time spent up to now is 97.0 secs total energy = -409.52023015 Ry Harris-Foulkes estimate = -409.52034746 Ry estimated scf accuracy < 0.00026046 Ry iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-07, avg # of iterations = 2.8 total cpu time spent up to now is 109.2 secs total energy = -409.52030367 Ry Harris-Foulkes estimate = -409.52030465 Ry estimated scf accuracy < 0.00001856 Ry iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.9 total cpu time spent up to now is 122.6 secs total energy = -409.52031165 Ry Harris-Foulkes estimate = -409.52030959 Ry estimated scf accuracy < 0.00000160 Ry iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 137.7 secs total energy = -409.52031388 Ry Harris-Foulkes estimate = -409.52031279 Ry estimated scf accuracy < 0.00000118 Ry iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.2 total cpu time spent up to now is 150.1 secs total energy = -409.52031449 Ry Harris-Foulkes estimate = -409.52031438 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 164.5 secs total energy = -409.52031509 Ry Harris-Foulkes estimate = -409.52031480 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 178.8 secs total energy = -409.52031504 Ry Harris-Foulkes estimate = -409.52031517 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-12, avg # of iterations = 3.0 total cpu time spent up to now is 192.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8661 PWs) bands (ev): -8.5595 -8.5595 -8.2434 -8.2434 -7.9900 -7.9900 -7.8608 -7.8608 -7.7557 -7.7557 -7.5029 -7.5029 -7.0897 -7.0897 -6.8994 -6.8994 -6.7429 -6.7429 -6.6034 -6.6034 -6.5818 -6.5818 -6.4640 -6.4640 -3.3804 -3.3804 -3.1320 -3.1320 -3.1122 -3.1122 -2.5727 -2.5727 -2.5501 -2.5501 -2.5082 -2.5082 -1.5913 -1.5913 -1.1338 -1.1338 1.0088 1.0088 1.0462 1.0462 1.4329 1.4329 1.7023 1.7023 2.0051 2.0051 2.1538 2.1538 2.2109 2.2109 2.3950 2.3950 2.6664 2.6664 2.7458 2.7458 2.8879 2.8879 2.9667 2.9667 3.0782 3.0782 3.1950 3.1950 3.2695 3.2695 3.3616 3.3616 3.4122 3.4122 3.5439 3.5439 3.6982 3.6982 3.8232 3.8232 4.0808 4.0808 4.2979 4.2979 4.3238 4.3238 4.4901 4.4901 4.5472 4.5472 4.6171 4.6171 4.6525 4.6525 4.8846 4.8846 4.9166 4.9166 5.0157 5.0157 5.1914 5.1914 5.2371 5.2371 5.3956 5.3956 5.5443 5.5443 5.5757 5.5757 5.6422 5.6422 6.7329 6.7329 6.8509 6.8509 7.0251 7.0251 7.1112 7.1112 7.4728 7.4728 7.5557 7.5557 7.8378 7.8378 7.8927 7.8927 8.1495 8.1495 8.1509 8.1509 8.3075 8.3075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1122 ( 8649 PWs) bands (ev): -8.5032 -8.5032 -8.3580 -8.3580 -7.9200 -7.9200 -7.8660 -7.8660 -7.7117 -7.7117 -7.5990 -7.5990 -7.0005 -7.0005 -6.9232 -6.9232 -6.6883 -6.6883 -6.6365 -6.6365 -6.5768 -6.5768 -6.5063 -6.5063 -3.3795 -3.3795 -3.3203 -3.3203 -2.8489 -2.8489 -2.6382 -2.6382 -2.5927 -2.5927 -2.5580 -2.5580 -1.4177 -1.4177 -1.1944 -1.1944 1.0972 1.0972 1.1191 1.1191 1.4153 1.4153 1.6684 1.6684 1.8368 1.8368 2.1822 2.1822 2.2668 2.2668 2.3299 2.3299 2.4703 2.4703 2.5922 2.5922 2.8504 2.8504 3.0031 3.0031 3.1413 3.1413 3.1499 3.1499 3.2911 3.2911 3.3514 3.3514 3.5283 3.5283 3.7166 3.7166 3.8737 3.8737 3.9832 3.9832 4.0475 4.0475 4.1144 4.1144 4.2350 4.2350 4.3681 4.3681 4.5622 4.5622 4.6367 4.6367 4.6829 4.6829 4.7960 4.7960 4.9535 4.9535 4.9936 4.9936 5.1760 5.1760 5.2715 5.2715 5.4675 5.4675 5.5307 5.5307 5.6525 5.6525 5.6980 5.6980 6.7789 6.7789 6.8480 6.8480 6.9835 6.9835 7.1355 7.1355 7.3631 7.3631 7.6098 7.6098 7.8580 7.8580 7.9669 7.9669 8.0252 8.0252 8.1862 8.1862 8.3001 8.3001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1137-0.0000 ( 8674 PWs) bands (ev): -8.4837 -8.4837 -8.3003 -8.3003 -8.0727 -8.0727 -8.0360 -8.0360 -7.4372 -7.4372 -7.3826 -7.3826 -7.2459 -7.2459 -6.9472 -6.9472 -6.7325 -6.7325 -6.5979 -6.5979 -6.5637 -6.5637 -6.4976 -6.4976 -3.3496 -3.3496 -3.1395 -3.1395 -3.0919 -3.0919 -3.0249 -3.0249 -2.3676 -2.3676 -2.1340 -2.1340 -1.5676 -1.5676 -1.2611 -1.2611 1.0616 1.0616 1.1137 1.1137 1.2890 1.2890 1.3401 1.3401 1.8981 1.8981 2.0083 2.0083 2.4398 2.4398 2.6770 2.6770 2.7536 2.7536 2.8099 2.8099 2.9149 2.9149 2.9804 2.9804 3.1027 3.1027 3.1235 3.1235 3.3815 3.3815 3.5202 3.5202 3.5383 3.5383 3.6065 3.6065 3.6643 3.6643 3.8439 3.8439 3.9694 3.9694 4.0737 4.0737 4.3377 4.3377 4.3604 4.3604 4.4789 4.4789 4.7043 4.7043 4.7089 4.7089 4.8506 4.8506 4.9202 4.9202 4.9453 4.9453 5.0886 5.0886 5.1815 5.1815 5.3092 5.3092 5.5321 5.5321 5.5766 5.5766 5.6843 5.6843 6.5996 6.5996 6.7214 6.7214 7.2794 7.2794 7.3904 7.3904 7.5552 7.5552 7.7636 7.7636 7.8057 7.8057 7.8402 7.8402 7.9756 7.9756 8.1412 8.1412 8.2528 8.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1137 0.1122 ( 8671 PWs) bands (ev): -8.4347 -8.4347 -8.3320 -8.3320 -8.1127 -8.1127 -8.0564 -8.0564 -7.4171 -7.4171 -7.3834 -7.3834 -7.1481 -7.1481 -7.0097 -7.0097 -6.6904 -6.6904 -6.6252 -6.6252 -6.5604 -6.5604 -6.5245 -6.5245 -3.3290 -3.3290 -3.2391 -3.2391 -3.0921 -3.0921 -3.0335 -3.0335 -2.2641 -2.2641 -2.1043 -2.1043 -1.5340 -1.5340 -1.3531 -1.3531 1.1138 1.1138 1.2008 1.2008 1.3059 1.3059 1.4279 1.4279 1.9577 1.9577 1.9967 1.9967 2.4726 2.4726 2.5297 2.5297 2.5915 2.5915 2.6733 2.6733 2.7443 2.7443 2.8264 2.8264 3.0183 3.0183 3.1428 3.1428 3.4271 3.4271 3.4940 3.4940 3.5983 3.5983 3.6285 3.6285 3.8056 3.8056 3.8522 3.8522 3.9559 3.9559 4.0368 4.0368 4.4419 4.4419 4.5009 4.5009 4.6828 4.6828 4.7373 4.7373 4.7602 4.7602 4.9043 4.9043 4.9416 4.9416 4.9609 4.9609 5.0582 5.0582 5.1408 5.1408 5.2182 5.2182 5.4786 5.4786 5.5937 5.5937 5.6448 5.6448 6.6109 6.6109 6.7028 6.7028 7.2656 7.2656 7.4066 7.4066 7.5092 7.5092 7.6474 7.6474 7.8117 7.8117 7.8948 7.8948 8.0605 8.0605 8.1483 8.1483 8.1913 8.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 8665 PWs) bands (ev): -8.3700 -8.3700 -8.0650 -8.0650 -7.8222 -7.8222 -7.6992 -7.6992 -7.5824 -7.5824 -7.3541 -7.3541 -6.9650 -6.9650 -6.8318 -6.8318 -6.6795 -6.6795 -6.5527 -6.5527 -6.5042 -6.5042 -6.4462 -6.4462 -3.4566 -3.4566 -3.2354 -3.2354 -3.0773 -3.0773 -2.6722 -2.6722 -2.6247 -2.6247 -2.5737 -2.5737 -1.7500 -1.7500 -1.4605 -1.4605 1.0316 1.0316 1.1292 1.1292 1.3389 1.3389 1.4355 1.4355 1.4481 1.4481 1.5228 1.5228 1.8143 1.8143 1.8488 1.8488 2.0063 2.0063 2.2288 2.2288 2.5289 2.5289 2.6207 2.6207 2.7105 2.7105 2.7764 2.7764 3.1647 3.1647 3.2338 3.2338 3.3080 3.3080 3.4073 3.4073 3.5353 3.5353 3.6151 3.6151 3.6851 3.6851 3.7346 3.7346 4.1636 4.1636 4.2747 4.2747 4.4140 4.4140 4.6022 4.6022 4.7855 4.7855 4.8285 4.8285 4.9216 4.9216 4.9840 4.9840 5.0346 5.0346 5.1386 5.1386 5.3481 5.3481 5.4658 5.4658 5.4978 5.4978 5.5799 5.5799 6.8998 6.8998 7.1074 7.1074 7.4299 7.4299 7.6546 7.6546 7.8021 7.8021 7.8636 7.8636 8.0291 8.0291 8.1271 8.1271 8.2008 8.2008 8.3418 8.3418 8.5113 8.5115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1122 ( 8645 PWs) bands (ev): -8.3154 -8.3154 -8.1750 -8.1750 -7.7565 -7.7565 -7.7044 -7.7044 -7.5422 -7.5422 -7.4411 -7.4411 -6.8919 -6.8919 -6.8438 -6.8438 -6.6207 -6.6207 -6.5736 -6.5736 -6.5205 -6.5205 -6.4832 -6.4832 -3.4408 -3.4408 -3.3647 -3.3647 -2.8908 -2.8908 -2.7146 -2.7146 -2.6632 -2.6632 -2.6267 -2.6267 -1.6446 -1.6446 -1.5021 -1.5021 1.0709 1.0709 1.1369 1.1369 1.4313 1.4313 1.4531 1.4531 1.4960 1.4960 1.6382 1.6382 1.8436 1.8436 1.8687 1.8687 1.9508 1.9508 2.0267 2.0267 2.2891 2.2891 2.4738 2.4738 2.7841 2.7841 2.9262 2.9262 3.0588 3.0588 3.1127 3.1127 3.1926 3.1926 3.2334 3.2334 3.5226 3.5226 3.6193 3.6193 3.9605 3.9605 4.0297 4.0297 4.2957 4.2957 4.3383 4.3383 4.4280 4.4280 4.6002 4.6002 4.7661 4.7661 4.8180 4.8180 4.8895 4.8895 4.9946 4.9946 5.0178 5.0178 5.1839 5.1839 5.2401 5.2401 5.3173 5.3173 5.4810 5.4810 5.5411 5.5411 7.0494 7.0494 7.2579 7.2579 7.3665 7.3665 7.6463 7.6463 7.8196 7.8196 7.9139 7.9139 8.0202 8.0202 8.1001 8.1001 8.2945 8.2945 8.3083 8.3083 8.4418 8.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1137-0.0000 ( 8651 PWs) bands (ev): -8.2971 -8.2971 -8.1223 -8.1223 -7.8927 -7.8927 -7.8628 -7.8628 -7.2954 -7.2954 -7.2394 -7.2394 -7.1198 -7.1198 -6.8427 -6.8427 -6.6673 -6.6673 -6.5593 -6.5593 -6.5038 -6.5038 -6.4730 -6.4730 -3.3865 -3.3865 -3.2203 -3.2203 -3.1283 -3.1283 -3.0788 -3.0788 -2.4277 -2.4277 -2.2435 -2.2435 -1.7797 -1.7797 -1.5742 -1.5742 1.0969 1.0969 1.1492 1.1492 1.2355 1.2355 1.3110 1.3110 1.4510 1.4510 1.5242 1.5242 1.8610 1.8610 1.9532 1.9532 2.0427 2.0427 2.2437 2.2437 2.5153 2.5153 2.6196 2.6196 2.7156 2.7156 2.9680 2.9680 3.0682 3.0682 3.1131 3.1131 3.2652 3.2652 3.3499 3.3499 3.4214 3.4214 3.6095 3.6095 3.7429 3.7429 3.7899 3.7899 4.0799 4.0799 4.2059 4.2059 4.3913 4.3913 4.5448 4.5448 4.7501 4.7501 4.8500 4.8500 5.0435 5.0435 5.0749 5.0749 5.2056 5.2056 5.2658 5.2658 5.3229 5.3229 5.3809 5.3809 5.4584 5.4584 5.5552 5.5552 7.1351 7.1351 7.3101 7.3101 7.4013 7.4013 7.5630 7.5630 7.7421 7.7421 7.8592 7.8592 7.9972 7.9972 8.0922 8.0922 8.2110 8.2110 8.2526 8.2526 8.4249 8.4249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1137 0.1122 ( 8648 PWs) bands (ev): -8.2499 -8.2499 -8.1519 -8.1519 -7.9340 -7.9340 -7.8812 -7.8812 -7.2745 -7.2745 -7.2405 -7.2405 -7.0295 -7.0295 -6.9022 -6.9022 -6.6233 -6.6233 -6.5704 -6.5704 -6.5178 -6.5178 -6.4971 -6.4971 -3.3688 -3.3688 -3.2994 -3.2994 -3.1189 -3.1189 -3.0876 -3.0876 -2.3537 -2.3537 -2.2384 -2.2384 -1.7479 -1.7479 -1.6309 -1.6309 1.1019 1.1019 1.1434 1.1434 1.2260 1.2260 1.3605 1.3605 1.4845 1.4845 1.5826 1.5826 1.8588 1.8588 1.9603 1.9603 2.1706 2.1706 2.3460 2.3460 2.4798 2.4798 2.5450 2.5450 2.6945 2.6945 2.7897 2.7897 2.9761 2.9761 3.0163 3.0163 3.1430 3.1430 3.2738 3.2738 3.4186 3.4186 3.5894 3.5894 3.7374 3.7374 3.8445 3.8445 4.0578 4.0578 4.2176 4.2176 4.4334 4.4334 4.4937 4.4937 4.8731 4.8731 4.9814 4.9814 5.0797 5.0797 5.1349 5.1349 5.2132 5.2132 5.2740 5.2740 5.3582 5.3582 5.4267 5.4267 5.4920 5.4920 5.5598 5.5598 7.0156 7.0156 7.2072 7.2072 7.4038 7.4038 7.6047 7.6047 7.7138 7.7138 7.8726 7.8726 7.9781 7.9781 8.0699 8.0699 8.2170 8.2170 8.2889 8.2889 8.4422 8.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8666 PWs) bands (ev): -7.8443 -7.8443 -7.5807 -7.5807 -7.3868 -7.3868 -7.2816 -7.2816 -7.1264 -7.1264 -6.9914 -6.9914 -6.7550 -6.7550 -6.7362 -6.7362 -6.6420 -6.6420 -6.5038 -6.5038 -6.5006 -6.5006 -6.4079 -6.4079 -3.5653 -3.5653 -3.5139 -3.5139 -3.0564 -3.0564 -3.0388 -3.0388 -2.9566 -2.9566 -2.7369 -2.7369 -2.3565 -2.3565 -2.3535 -2.3535 0.6105 0.6105 0.6567 0.6567 0.8011 0.8011 0.8428 0.8428 1.2954 1.2954 1.3698 1.3698 1.4557 1.4557 1.5974 1.5974 1.6624 1.6624 1.9214 1.9214 2.0169 2.0169 2.1880 2.1880 2.3453 2.3453 2.4820 2.4820 2.6213 2.6213 2.7910 2.7910 2.8712 2.8712 3.0976 3.0976 3.1410 3.1410 3.2800 3.2800 3.4969 3.4969 3.5602 3.5602 3.6910 3.6910 3.8650 3.8650 4.1731 4.1731 4.2541 4.2541 4.3003 4.3003 4.3735 4.3735 4.5088 4.5088 4.6291 4.6291 4.7640 4.7640 4.8364 4.8364 5.1446 5.1446 5.2177 5.2177 5.2595 5.2595 5.3426 5.3426 7.1170 7.1170 7.3929 7.3929 7.6715 7.6715 7.7996 7.7996 7.9148 7.9148 8.0081 8.0081 8.1392 8.1392 8.1617 8.1617 8.3372 8.3372 8.5454 8.5454 8.6448 8.6448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1122 ( 8667 PWs) bands (ev): -7.7962 -7.7962 -7.6742 -7.6742 -7.3348 -7.3348 -7.2883 -7.2883 -7.1028 -7.1028 -7.0474 -7.0474 -6.7299 -6.7299 -6.7208 -6.7208 -6.6024 -6.6024 -6.5383 -6.5383 -6.4841 -6.4841 -6.4350 -6.4350 -3.5520 -3.5520 -3.5273 -3.5273 -3.0500 -3.0500 -3.0403 -3.0403 -2.9195 -2.9195 -2.8128 -2.8128 -2.3430 -2.3430 -2.3414 -2.3414 0.6237 0.6237 0.6461 0.6461 0.7132 0.7132 0.7727 0.7727 1.3663 1.3663 1.5142 1.5142 1.5871 1.5871 1.6948 1.6948 1.7282 1.7282 1.8872 1.8872 1.9725 1.9725 2.1602 2.1602 2.2121 2.2121 2.4482 2.4482 2.6095 2.6095 2.7379 2.7379 2.7978 2.7978 3.0642 3.0642 3.2051 3.2051 3.2377 3.2377 3.3838 3.3838 3.5554 3.5554 3.7313 3.7313 3.8724 3.8724 4.2017 4.2017 4.2866 4.2866 4.3687 4.3687 4.4658 4.4658 4.5208 4.5208 4.5994 4.5994 4.7697 4.7697 4.8479 4.8479 5.0174 5.0174 5.1381 5.1381 5.3835 5.3835 5.4204 5.4204 6.8730 6.8730 7.1154 7.1154 7.6122 7.6122 7.7396 7.7396 7.9993 7.9993 8.0994 8.0994 8.3055 8.3055 8.4428 8.4428 8.4973 8.4973 8.6264 8.6264 8.7329 8.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1137-0.0000 ( 8687 PWs) bands (ev): -7.7822 -7.7822 -7.6369 -7.6369 -7.4137 -7.4137 -7.4071 -7.4071 -6.9633 -6.9633 -6.9013 -6.9013 -6.8528 -6.8528 -6.6535 -6.6535 -6.6310 -6.6310 -6.5786 -6.5786 -6.4953 -6.4953 -6.4425 -6.4425 -3.4836 -3.4836 -3.4565 -3.4565 -3.2617 -3.2617 -3.2382 -3.2382 -2.7113 -2.7113 -2.6213 -2.6213 -2.4075 -2.4075 -2.3953 -2.3953 0.6178 0.6178 0.6391 0.6391 0.7591 0.7591 0.9633 0.9633 1.2064 1.2064 1.3255 1.3255 1.5342 1.5342 1.5641 1.5641 1.7210 1.7210 1.8948 1.8948 2.0593 2.0593 2.2341 2.2341 2.3328 2.3328 2.4514 2.4514 2.5984 2.5984 2.7109 2.7109 2.8695 2.8695 3.0675 3.0675 3.1391 3.1391 3.2519 3.2519 3.3862 3.3862 3.5304 3.5304 3.8357 3.8357 3.9608 3.9608 4.1848 4.1848 4.2385 4.2385 4.2953 4.2953 4.4067 4.4067 4.4965 4.4965 4.7756 4.7756 4.8129 4.8129 4.9717 4.9717 5.0635 5.0635 5.0907 5.0907 5.2367 5.2367 5.3130 5.3130 6.9984 6.9984 7.1758 7.1758 7.4680 7.4680 7.5284 7.5284 8.0148 8.0148 8.1265 8.1265 8.2750 8.2750 8.3547 8.3547 8.5502 8.5502 8.5766 8.5766 8.7253 8.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1137 0.1122 ( 8662 PWs) bands (ev): -7.7415 -7.7415 -7.6600 -7.6600 -7.4591 -7.4591 -7.4177 -7.4177 -6.9411 -6.9411 -6.9010 -6.9010 -6.7955 -6.7955 -6.7088 -6.7088 -6.5883 -6.5883 -6.5500 -6.5500 -6.5201 -6.5201 -6.4724 -6.4724 -3.4780 -3.4780 -3.4643 -3.4643 -3.2594 -3.2594 -3.2437 -3.2437 -2.6976 -2.6976 -2.6544 -2.6544 -2.3968 -2.3968 -2.3888 -2.3888 0.6326 0.6326 0.6697 0.6697 0.7702 0.7702 0.9059 0.9059 1.2328 1.2328 1.2521 1.2521 1.4424 1.4424 1.5166 1.5166 1.8074 1.8074 1.9917 1.9917 2.1431 2.1431 2.2035 2.2035 2.3804 2.3804 2.5660 2.5660 2.6234 2.6234 2.7737 2.7737 2.8572 2.8572 2.9893 2.9893 3.0631 3.0631 3.2515 3.2515 3.3990 3.3990 3.5424 3.5424 3.6839 3.6839 3.9082 3.9082 4.1139 4.1139 4.2128 4.2128 4.3255 4.3255 4.4005 4.4005 4.4919 4.4919 4.6717 4.6717 4.8958 4.8958 4.9916 4.9916 5.0717 5.0717 5.1405 5.1405 5.2073 5.2073 5.2931 5.2931 7.0983 7.0983 7.2899 7.2899 7.5177 7.5177 7.6175 7.6175 7.9200 7.9200 8.0626 8.0626 8.2665 8.2665 8.3529 8.3529 8.4836 8.4836 8.6354 8.6354 8.6954 8.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8672 PWs) bands (ev): -7.1648 -7.1648 -7.1648 -7.1648 -7.0346 -7.0346 -7.0346 -7.0346 -6.8478 -6.8478 -6.8478 -6.8478 -6.8272 -6.8272 -6.8272 -6.8272 -6.6210 -6.6210 -6.6210 -6.6210 -6.5390 -6.5390 -6.5390 -6.5390 -3.3784 -3.3784 -3.3784 -3.3784 -3.3253 -3.3253 -3.3253 -3.3253 -3.0869 -3.0869 -3.0869 -3.0869 -2.9107 -2.9107 -2.9107 -2.9107 0.4837 0.4837 0.4837 0.4837 0.5435 0.5435 0.5435 0.5435 1.4850 1.4850 1.4850 1.4850 1.5230 1.5230 1.5230 1.5230 1.8863 1.8863 1.8863 1.8863 2.0115 2.0115 2.0115 2.0115 2.2561 2.2561 2.2561 2.2561 2.4104 2.4104 2.4104 2.4104 2.7692 2.7692 2.7692 2.7692 2.9072 2.9072 2.9072 2.9072 2.9554 2.9554 2.9554 2.9554 3.5906 3.5906 3.5906 3.5906 4.2389 4.2389 4.2389 4.2389 4.3726 4.3726 4.3726 4.3726 4.5054 4.5054 4.5054 4.5054 4.5733 4.5733 4.5733 4.5733 5.0384 5.0384 5.0384 5.0384 5.3950 5.3950 5.3950 5.3950 7.3367 7.3367 7.3367 7.3367 7.5953 7.5953 7.5953 7.5953 7.7676 7.7676 7.7676 7.7676 7.8987 7.8987 7.8987 7.8987 8.2450 8.2450 8.2450 8.2450 9.0832 9.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1122 ( 8682 PWs) bands (ev): -7.1383 -7.1383 -7.1383 -7.1383 -7.0753 -7.0753 -7.0753 -7.0753 -6.8351 -6.8351 -6.8351 -6.8351 -6.8272 -6.8272 -6.8272 -6.8272 -6.6004 -6.6004 -6.6004 -6.6004 -6.5591 -6.5591 -6.5591 -6.5591 -3.3544 -3.3544 -3.3544 -3.3544 -3.3288 -3.3288 -3.3288 -3.3288 -3.0548 -3.0548 -3.0548 -3.0548 -2.9660 -2.9660 -2.9660 -2.9660 0.5007 0.5007 0.5007 0.5007 0.5323 0.5323 0.5323 0.5323 1.4637 1.4637 1.4637 1.4637 1.4966 1.4966 1.4966 1.4966 1.8145 1.8145 1.8145 1.8145 1.8653 1.8653 1.8653 1.8653 2.4000 2.4000 2.4000 2.4000 2.5333 2.5333 2.5333 2.5333 2.8027 2.8027 2.8027 2.8027 3.0728 3.0728 3.0728 3.0728 3.2487 3.2487 3.2487 3.2487 3.3206 3.3206 3.3206 3.3206 4.0802 4.0802 4.0802 4.0802 4.2298 4.2298 4.2298 4.2298 4.4502 4.4502 4.4502 4.4502 4.5551 4.5551 4.5551 4.5551 5.1392 5.1392 5.1392 5.1392 5.3002 5.3002 5.3002 5.3002 7.4344 7.4344 7.4344 7.4344 7.6471 7.6471 7.6471 7.6471 7.8172 7.8172 7.8172 7.8172 8.0189 8.0189 8.0189 8.0189 8.4645 8.4645 8.4645 8.4645 8.6901 8.6901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1137 0.0000 ( 8692 PWs) bands (ev): -7.1356 -7.1356 -7.1354 -7.1354 -7.0669 -7.0669 -7.0668 -7.0668 -6.8604 -6.8604 -6.8603 -6.8603 -6.8307 -6.8307 -6.8303 -6.8303 -6.5921 -6.5921 -6.5917 -6.5917 -6.5485 -6.5485 -6.5484 -6.5484 -3.3766 -3.3766 -3.3761 -3.3761 -3.3438 -3.3438 -3.3434 -3.3434 -3.0518 -3.0518 -3.0515 -3.0515 -2.9281 -2.9281 -2.9279 -2.9279 0.3786 0.3786 0.3843 0.3843 0.7425 0.7425 0.7501 0.7501 1.3243 1.3243 1.3251 1.3251 1.4278 1.4278 1.4450 1.4450 1.8052 1.8052 1.8089 1.8089 1.8762 1.8762 1.9319 1.9319 2.2779 2.2779 2.3253 2.3253 2.5297 2.5297 2.6238 2.6238 2.6996 2.6996 2.7901 2.7901 3.1129 3.1129 3.1654 3.1654 3.2714 3.2714 3.2808 3.2808 3.6501 3.6501 3.6619 3.6619 3.9695 3.9695 4.0620 4.0620 4.1862 4.1862 4.1946 4.1946 4.4584 4.4584 4.4835 4.4835 4.5892 4.5892 4.6490 4.6490 4.9348 4.9348 5.0143 5.0143 5.1406 5.1406 5.1631 5.1631 7.1856 7.1856 7.2273 7.2273 7.4593 7.4593 7.5239 7.5239 8.1541 8.1541 8.1758 8.1758 8.2673 8.2673 8.2999 8.2999 8.4699 8.4699 8.5619 8.5619 8.7618 8.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1137 0.1122 ( 8668 PWs) bands (ev): -7.1180 -7.1180 -7.1179 -7.1179 -7.0832 -7.0832 -7.0831 -7.0831 -6.8571 -6.8571 -6.8569 -6.8569 -6.8416 -6.8416 -6.8413 -6.8413 -6.5783 -6.5783 -6.5782 -6.5782 -6.5566 -6.5566 -6.5562 -6.5562 -3.3555 -3.3555 -3.3552 -3.3552 -3.3394 -3.3394 -3.3392 -3.3392 -3.0354 -3.0354 -3.0352 -3.0352 -2.9727 -2.9727 -2.9726 -2.9726 0.4592 0.4592 0.4626 0.4626 0.6394 0.6394 0.6427 0.6427 1.2819 1.2819 1.2852 1.2852 1.3275 1.3275 1.3319 1.3319 1.8964 1.8964 1.9151 1.9151 1.9904 1.9904 2.0327 2.0327 2.3372 2.3372 2.3613 2.3613 2.5137 2.5137 2.5707 2.5707 2.8412 2.8412 2.8784 2.8784 3.0693 3.0693 3.0872 3.0872 3.3068 3.3068 3.3179 3.3179 3.5928 3.5928 3.6092 3.6092 4.0280 4.0280 4.0516 4.0516 4.2076 4.2076 4.2338 4.2338 4.3557 4.3557 4.3801 4.3801 4.5676 4.5676 4.5884 4.5884 4.9395 4.9395 4.9759 4.9759 5.0815 5.0815 5.1153 5.1153 7.2550 7.2550 7.3030 7.3030 7.5330 7.5330 7.5388 7.5388 7.9950 7.9950 7.9982 7.9982 8.1911 8.1911 8.1914 8.1914 8.4523 8.4523 8.5603 8.5603 8.6666 8.6667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0687 ev ! total energy = -409.52031554 Ry Harris-Foulkes estimate = -409.52031510 Ry estimated scf accuracy < 5.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 40.00112827 Ry hartree contribution = 32.30258809 Ry xc contribution = -175.07402751 Ry ewald contribution = -306.75000439 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sb2Se3.save init_run : 3.98s CPU 4.15s WALL ( 1 calls) electrons : 185.08s CPU 186.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 3.65s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 160.76s CPU 162.21s WALL ( 14 calls) sum_band : 22.36s CPU 22.61s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.13s CPU 0.14s WALL ( 14 calls) newd : 1.63s CPU 1.68s WALL ( 14 calls) mix_rho : 0.14s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.20s WALL ( 464 calls) cegterg : 157.66s CPU 159.08s WALL ( 224 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.54s WALL ( 224 calls) addusdens : 0.75s CPU 0.78s WALL ( 14 calls) Called by *egterg: h_psi : 98.16s CPU 99.59s WALL ( 903 calls) s_psi : 8.84s CPU 8.85s WALL ( 903 calls) g_psi : 0.08s CPU 0.08s WALL ( 663 calls) cdiaghg : 40.22s CPU 40.28s WALL ( 871 calls) cegterg:over : 6.18s CPU 6.15s WALL ( 663 calls) cegterg:upda : 3.17s CPU 3.14s WALL ( 663 calls) cegterg:last : 1.17s CPU 1.22s WALL ( 224 calls) cdiaghg:chol : 1.41s CPU 1.47s WALL ( 871 calls) cdiaghg:inve : 1.28s CPU 1.19s WALL ( 871 calls) cdiaghg:para : 2.71s CPU 2.75s WALL ( 1742 calls) Called by h_psi: h_psi:vloc : 82.00s CPU 83.36s WALL ( 903 calls) h_psi:vnl : 16.05s CPU 16.09s WALL ( 903 calls) add_vuspsi : 7.87s CPU 7.93s WALL ( 903 calls) General routines calbec : 11.07s CPU 11.05s WALL ( 1127 calls) fft : 0.45s CPU 0.45s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 93.94s CPU 95.69s WALL ( 396484 calls) interpolate : 0.17s CPU 0.17s WALL ( 112 calls) Parallel routines fft_scatter : 68.36s CPU 69.61s WALL ( 397024 calls) PWSCF : 3m15.87s CPU 3m19.73s WALL This run was terminated on: 9:29:40 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=