Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:25:31 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 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 36 36 10 1246 1246 183 Max 37 37 11 1251 1251 187 Sum 2653 2653 745 89937 89937 13323 bravais-lattice index = 14 lattice parameter (alat) = 13.8568 a.u. unit-cell volume = 1881.3638 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 13.856789 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 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 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 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 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 89937 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 336, 86) NL pseudopotentials 0.94 Mb ( 168, 368) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1251) G-vector shells 0.00 Mb ( 456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 336, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.97 Mb ( 368, 2, 86) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 71.98676, renormalised to 72.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 41.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 16.2 secs total energy = -226.84827729 Ry Harris-Foulkes estimate = -227.39284223 Ry estimated scf accuracy < 0.80518427 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 5.6 total cpu time spent up to now is 31.4 secs total energy = -226.10877282 Ry Harris-Foulkes estimate = -228.13118661 Ry estimated scf accuracy < 8.27022807 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 6.3 total cpu time spent up to now is 46.5 secs total energy = -227.18805528 Ry Harris-Foulkes estimate = -227.35642921 Ry estimated scf accuracy < 0.65154418 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 2.5 total cpu time spent up to now is 54.4 secs total energy = -227.23743803 Ry Harris-Foulkes estimate = -227.24922545 Ry estimated scf accuracy < 0.06439922 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 6.5 total cpu time spent up to now is 68.0 secs total energy = -227.25868639 Ry Harris-Foulkes estimate = -227.26278173 Ry estimated scf accuracy < 0.01511025 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-05, avg # of iterations = 3.8 total cpu time spent up to now is 76.5 secs total energy = -227.26038567 Ry Harris-Foulkes estimate = -227.26090506 Ry estimated scf accuracy < 0.00105856 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 7.5 total cpu time spent up to now is 92.1 secs total energy = -227.26102409 Ry Harris-Foulkes estimate = -227.26167844 Ry estimated scf accuracy < 0.00496512 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 4.8 total cpu time spent up to now is 101.7 secs total energy = -227.26084065 Ry Harris-Foulkes estimate = -227.26135169 Ry estimated scf accuracy < 0.00203823 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 5.3 total cpu time spent up to now is 111.7 secs total energy = -227.26107194 Ry Harris-Foulkes estimate = -227.26107478 Ry estimated scf accuracy < 0.00000958 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 9.5 total cpu time spent up to now is 129.5 secs total energy = -227.26109581 Ry Harris-Foulkes estimate = -227.26110312 Ry estimated scf accuracy < 0.00003474 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 4.7 total cpu time spent up to now is 139.6 secs total energy = -227.26109823 Ry Harris-Foulkes estimate = -227.26109852 Ry estimated scf accuracy < 0.00000160 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 5.3 total cpu time spent up to now is 150.6 secs total energy = -227.26109853 Ry Harris-Foulkes estimate = -227.26109855 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 6.2 total cpu time spent up to now is 166.0 secs total energy = -227.26109860 Ry Harris-Foulkes estimate = -227.26109861 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 1.2 total cpu time spent up to now is 172.9 secs total energy = -227.26109860 Ry Harris-Foulkes estimate = -227.26109861 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.5 total cpu time spent up to now is 181.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -6.2769 -6.2769 -5.1423 -5.1423 -5.1266 -5.1266 -5.1265 -5.1265 -4.9297 -4.9297 -4.8397 -4.8397 -4.8233 -4.8233 -4.8233 -4.8233 1.5204 1.5204 2.2360 2.2360 2.2615 2.2615 2.2615 2.2615 2.9886 2.9886 3.0829 3.0829 3.0829 3.0829 3.8087 3.8087 3.8087 3.8087 3.8394 3.8394 3.8789 3.8789 3.8789 3.8789 4.4312 4.4312 4.4571 4.4571 4.4571 4.4571 4.7913 4.7913 4.7946 4.7946 4.7946 4.7946 5.5520 5.5520 5.6312 5.6312 5.6312 5.6312 6.0433 6.0433 6.1094 6.1094 6.1094 6.1094 7.2703 7.2703 7.2703 7.2703 8.4735 8.4735 9.1556 9.1556 9.1556 9.1556 9.2140 9.2140 9.6505 9.6505 9.6505 9.6505 9.8424 9.8424 9.8926 9.8926 9.8926 9.8927 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 0.0429 0.0429 0.0429 0.0429 0.0006 0.0006 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 0.3062 ( 11260 PWs) bands (ev): -6.1259 -6.1259 -5.2049 -5.2049 -5.1184 -5.1184 -5.1029 -5.1029 -5.0603 -5.0603 -4.8559 -4.8559 -4.8506 -4.8506 -4.8486 -4.8486 1.7990 1.7990 2.4056 2.4056 2.4198 2.4198 2.5493 2.5493 2.9526 2.9526 3.1228 3.1228 3.1302 3.1302 3.6525 3.6525 3.6602 3.6602 3.8330 3.8330 3.9262 3.9262 3.9417 3.9417 4.3220 4.3220 4.3399 4.3399 4.3542 4.3542 4.5838 4.5838 4.8076 4.8076 4.8308 4.8308 5.1794 5.1794 5.2396 5.2396 5.3676 5.3676 5.8077 5.8077 5.9138 5.9138 5.9652 5.9652 7.8830 7.8830 7.8867 7.8867 8.4566 8.4566 9.2022 9.2022 9.2749 9.2749 9.2878 9.2878 9.5830 9.5830 9.6116 9.6116 9.7446 9.7446 9.8044 9.8044 9.8425 9.8425 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 0.0015 0.0015 0.0000 0.0000 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 0.0000-0.6124 ( 11228 PWs) bands (ev): -5.8603 -5.8603 -5.4687 -5.4687 -5.1441 -5.1441 -5.0943 -5.0943 -5.0733 -5.0733 -4.8820 -4.8820 -4.8798 -4.8798 -4.8411 -4.8411 2.2433 2.2433 2.6087 2.6087 2.6195 2.6195 2.7340 2.7340 2.9348 2.9348 3.3176 3.3176 3.3179 3.3179 3.3619 3.3619 3.3856 3.3856 3.8547 3.8547 3.8761 3.8761 3.9927 3.9927 4.2295 4.2295 4.3072 4.3072 4.3712 4.3712 4.3889 4.3889 4.5650 4.5650 4.6426 4.6426 4.6876 4.6876 4.9938 4.9938 5.0518 5.0518 5.8173 5.8173 5.8731 5.8731 5.9866 5.9866 8.1558 8.1558 8.6004 8.6004 8.6013 8.6013 9.1583 9.1583 9.1852 9.1852 9.1987 9.1987 9.2160 9.2160 9.3265 9.3265 10.1200 10.1200 10.1362 10.1362 10.1528 10.1528 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 0.0353 0.0353 0.0050 0.0050 0.0019 0.0019 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11260 PWs) bands (ev): -6.1259 -6.1259 -5.2049 -5.2049 -5.1184 -5.1184 -5.1029 -5.1029 -5.0603 -5.0603 -4.8559 -4.8559 -4.8506 -4.8506 -4.8486 -4.8486 1.7990 1.7990 2.4056 2.4056 2.4198 2.4198 2.5493 2.5493 2.9526 2.9526 3.1228 3.1228 3.1302 3.1302 3.6525 3.6525 3.6602 3.6602 3.8330 3.8330 3.9262 3.9262 3.9417 3.9417 4.3220 4.3220 4.3399 4.3399 4.3542 4.3542 4.5838 4.5838 4.8076 4.8076 4.8308 4.8308 5.1794 5.1794 5.2396 5.2396 5.3676 5.3676 5.8077 5.8077 5.9138 5.9138 5.9652 5.9652 7.8830 7.8830 7.8867 7.8867 8.4566 8.4566 9.2022 9.2022 9.2749 9.2749 9.2878 9.2878 9.5830 9.5830 9.6116 9.6116 9.7446 9.7446 9.8044 9.8044 9.8425 9.8425 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 0.0015 0.0015 0.0000 0.0000 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 0.2887 0.2041 ( 11266 PWs) bands (ev): -6.0763 -6.0763 -5.2226 -5.2226 -5.1016 -5.1016 -5.0968 -5.0968 -5.0303 -5.0303 -4.9289 -4.9289 -4.8717 -4.8717 -4.8665 -4.8665 1.8839 1.8839 2.5068 2.5068 2.5442 2.5442 2.5516 2.5516 2.9097 2.9097 3.0600 3.0600 3.2441 3.2441 3.4110 3.4110 3.7843 3.7843 3.7947 3.7947 3.9328 3.9328 4.1742 4.1742 4.2526 4.2526 4.2658 4.2658 4.4166 4.4166 4.6941 4.6941 4.7223 4.7223 4.7574 4.7574 4.8206 4.8206 5.1069 5.1069 5.4711 5.4711 5.4736 5.4736 6.0465 6.0465 6.0482 6.0482 7.6477 7.6477 8.4502 8.4502 8.6497 8.6497 8.8817 8.8817 9.2837 9.2837 9.2844 9.2844 9.5839 9.5839 9.6754 9.6754 9.7377 9.7377 9.7625 9.7625 9.8126 9.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11223 PWs) bands (ev): -5.8018 -5.8018 -5.4110 -5.4110 -5.2013 -5.2013 -5.1088 -5.1088 -5.0638 -5.0638 -4.9156 -4.9156 -4.9061 -4.9061 -4.8627 -4.8627 2.3242 2.3242 2.7554 2.7554 2.7756 2.7756 2.8124 2.8124 2.8915 2.8915 3.1381 3.1381 3.2472 3.2472 3.3811 3.3811 3.5474 3.5474 3.7228 3.7228 3.9454 3.9454 3.9720 3.9720 4.1519 4.1519 4.1951 4.1951 4.2804 4.2804 4.3979 4.3979 4.4545 4.4545 4.6997 4.6997 4.8321 4.8321 4.8652 4.8652 5.4166 5.4166 5.5227 5.5227 5.6281 5.6281 6.0313 6.0313 8.2358 8.2358 8.4965 8.4965 8.7711 8.7711 9.0731 9.0731 9.1230 9.1230 9.3653 9.3653 9.4901 9.4901 9.5166 9.5166 9.7228 9.7228 9.8485 9.8485 9.9090 9.9090 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 0.9505 0.9505 0.3288 0.3288 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 0.2887-0.4082 ( 11206 PWs) bands (ev): -5.9081 -5.9081 -5.3076 -5.3076 -5.1999 -5.1999 -5.1286 -5.1286 -5.0812 -5.0812 -4.9071 -4.9071 -4.8812 -4.8812 -4.8313 -4.8313 2.1634 2.1634 2.6062 2.6062 2.7538 2.7538 2.8068 2.8068 2.9004 2.9004 3.1419 3.1419 3.2112 3.2112 3.3504 3.3504 3.4834 3.4834 3.8854 3.8854 3.9339 3.9339 4.0291 4.0291 4.1307 4.1307 4.1946 4.1946 4.2692 4.2692 4.3755 4.3755 4.6908 4.6908 4.7153 4.7153 4.9248 4.9248 5.1286 5.1286 5.2535 5.2535 5.6671 5.6671 5.6744 5.6744 5.8761 5.8761 8.3605 8.3605 8.3736 8.3736 8.6546 8.6546 8.8582 8.8582 9.1845 9.1845 9.3669 9.3669 9.4109 9.4109 9.6778 9.6778 9.7658 9.7659 9.9787 9.9790 10.0404 10.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 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 = 0.0000-0.5774 0.2041 ( 11228 PWs) bands (ev): -5.8603 -5.8603 -5.4687 -5.4687 -5.1441 -5.1441 -5.0943 -5.0943 -5.0733 -5.0733 -4.8820 -4.8820 -4.8798 -4.8798 -4.8411 -4.8411 2.2433 2.2433 2.6087 2.6087 2.6195 2.6195 2.7340 2.7340 2.9347 2.9347 3.3176 3.3176 3.3179 3.3179 3.3619 3.3619 3.3856 3.3856 3.8547 3.8547 3.8761 3.8761 3.9927 3.9927 4.2295 4.2295 4.3072 4.3072 4.3712 4.3712 4.3889 4.3889 4.5650 4.5650 4.6426 4.6426 4.6876 4.6876 4.9938 4.9938 5.0518 5.0518 5.8173 5.8173 5.8731 5.8731 5.9866 5.9866 8.1558 8.1558 8.6004 8.6004 8.6013 8.6013 9.1583 9.1583 9.1852 9.1852 9.1987 9.1987 9.2160 9.2160 9.3264 9.3264 10.1200 10.1200 10.1362 10.1362 10.1531 10.1532 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 0.0353 0.0353 0.0050 0.0050 0.0019 0.0019 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11223 PWs) bands (ev): -5.8018 -5.8018 -5.4110 -5.4110 -5.2013 -5.2013 -5.1088 -5.1088 -5.0638 -5.0638 -4.9156 -4.9156 -4.9061 -4.9061 -4.8627 -4.8627 2.3242 2.3242 2.7554 2.7554 2.7756 2.7756 2.8124 2.8124 2.8915 2.8915 3.1381 3.1381 3.2472 3.2472 3.3811 3.3811 3.5474 3.5474 3.7228 3.7228 3.9454 3.9454 3.9720 3.9720 4.1519 4.1519 4.1951 4.1951 4.2804 4.2804 4.3979 4.3979 4.4545 4.4545 4.6997 4.6997 4.8321 4.8321 4.8652 4.8652 5.4166 5.4166 5.5227 5.5227 5.6281 5.6281 6.0313 6.0313 8.2358 8.2358 8.4965 8.4965 8.7711 8.7711 9.0731 9.0731 9.1230 9.1230 9.3653 9.3653 9.4901 9.4901 9.5166 9.5166 9.7228 9.7228 9.8485 9.8485 9.9090 9.9090 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 0.9505 0.9505 0.3288 0.3288 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 = 0.0000-0.5774-0.4082 ( 11278 PWs) bands (ev): -5.6078 -5.6078 -5.6078 -5.6078 -5.0674 -5.0674 -5.0674 -5.0674 -5.0350 -5.0350 -5.0350 -5.0350 -4.9390 -4.9390 -4.9390 -4.9390 2.5837 2.5837 2.5837 2.5837 2.8527 2.8527 2.8527 2.8527 2.9360 2.9360 2.9360 2.9360 3.6020 3.6020 3.6020 3.6020 3.7630 3.7630 3.7630 3.7630 3.8170 3.8170 3.8170 3.8170 4.0397 4.0397 4.0398 4.0398 4.2441 4.2441 4.2441 4.2441 4.5674 4.5674 4.5674 4.5674 4.8260 4.8260 4.8260 4.8260 5.0907 5.0907 5.0907 5.0907 6.1725 6.1725 6.1725 6.1725 8.3854 8.3854 8.3854 8.3854 8.7856 8.7856 8.7856 8.7856 9.0437 9.0437 9.0437 9.0437 9.6624 9.6624 9.6624 9.6624 10.1034 10.1035 10.1037 10.1291 10.1307 10.1308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11223 PWs) bands (ev): -5.8018 -5.8018 -5.4110 -5.4110 -5.2013 -5.2013 -5.1088 -5.1088 -5.0638 -5.0638 -4.9156 -4.9156 -4.9061 -4.9061 -4.8627 -4.8627 2.3242 2.3242 2.7554 2.7554 2.7756 2.7756 2.8124 2.8124 2.8915 2.8915 3.1381 3.1381 3.2472 3.2472 3.3811 3.3811 3.5474 3.5474 3.7228 3.7228 3.9454 3.9454 3.9720 3.9720 4.1519 4.1519 4.1951 4.1951 4.2804 4.2804 4.3979 4.3979 4.4545 4.4545 4.6997 4.6997 4.8321 4.8321 4.8652 4.8652 5.4166 5.4166 5.5227 5.5227 5.6281 5.6281 6.0313 6.0313 8.2358 8.2358 8.4965 8.4965 8.7711 8.7711 9.0731 9.0731 9.1230 9.1230 9.3653 9.3653 9.4901 9.4901 9.5166 9.5166 9.7228 9.7228 9.8485 9.8485 9.9090 9.9090 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 0.9505 0.9505 0.3288 0.3288 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 = 0.2500-0.7217 0.4082 ( 11206 PWs) bands (ev): -5.9081 -5.9081 -5.3076 -5.3076 -5.1999 -5.1999 -5.1286 -5.1286 -5.0812 -5.0812 -4.9071 -4.9071 -4.8812 -4.8812 -4.8313 -4.8313 2.1634 2.1634 2.6062 2.6062 2.7538 2.7538 2.8068 2.8068 2.9004 2.9004 3.1419 3.1419 3.2112 3.2112 3.3504 3.3504 3.4834 3.4834 3.8854 3.8854 3.9339 3.9339 4.0291 4.0291 4.1307 4.1307 4.1946 4.1946 4.2692 4.2692 4.3755 4.3755 4.6908 4.6908 4.7153 4.7153 4.9248 4.9248 5.1286 5.1286 5.2535 5.2535 5.6671 5.6671 5.6744 5.6744 5.8761 5.8761 8.3605 8.3605 8.3736 8.3736 8.6546 8.6546 8.8582 8.8582 9.1845 9.1845 9.3669 9.3669 9.4109 9.4109 9.6778 9.6778 9.7658 9.7659 9.9790 9.9793 10.0406 10.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0053 0.0053 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 = 0.2500-0.7217-0.2041 ( 11180 PWs) bands (ev): -5.5703 -5.5703 -5.5703 -5.5703 -5.2203 -5.2203 -5.2170 -5.2170 -4.9854 -4.9854 -4.9681 -4.9681 -4.8891 -4.8891 -4.8765 -4.8765 2.6288 2.6288 2.6531 2.6531 2.8617 2.8617 2.8629 2.8629 3.1327 3.1327 3.1345 3.1345 3.3158 3.3158 3.3178 3.3178 3.4500 3.4500 3.4767 3.4767 3.9486 3.9486 3.9680 3.9680 4.1241 4.1241 4.1287 4.1287 4.2131 4.2131 4.2854 4.2854 4.4311 4.4311 4.4314 4.4314 5.0088 5.0088 5.0600 5.0600 5.5132 5.5132 5.5378 5.5378 5.6292 5.6292 5.6363 5.6363 8.4282 8.4282 8.4431 8.4431 8.9781 8.9781 8.9946 8.9946 9.2433 9.2433 9.2746 9.2746 9.3145 9.3145 9.3514 9.3514 10.0073 10.0074 10.0408 10.0409 10.1007 10.1026 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 0.9998 0.9998 0.0001 0.0001 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 9.1133 ev ! total energy = -227.26109860 Ry Harris-Foulkes estimate = -227.26109860 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 29.09897124 Ry hartree contribution = 26.91693210 Ry xc contribution = -81.13268331 Ry ewald contribution = -202.14363671 Ry smearing contrib. (-TS) = -0.00068192 Ry convergence has been achieved in 15 iterations Writing output data file Zr3S4.save init_run : 5.52s CPU 5.66s WALL ( 1 calls) electrons : 173.77s CPU 174.93s WALL ( 1 calls) Called by init_run: wfcinit : 5.01s CPU 5.09s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 153.90s CPU 154.90s WALL ( 15 calls) sum_band : 18.22s CPU 18.34s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.12s CPU 0.11s WALL ( 16 calls) newd : 1.46s CPU 1.46s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.22s WALL ( 403 calls) cegterg : 150.95s CPU 151.87s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.79s CPU 1.81s WALL ( 195 calls) addusdens : 0.27s CPU 0.27s WALL ( 15 calls) Called by *egterg: h_psi : 92.36s CPU 93.15s WALL ( 1194 calls) s_psi : 4.90s CPU 4.88s WALL ( 1194 calls) g_psi : 0.06s CPU 0.07s WALL ( 986 calls) cdiaghg : 47.07s CPU 47.32s WALL ( 1181 calls) cegterg:over : 4.74s CPU 4.69s WALL ( 986 calls) cegterg:upda : 2.54s CPU 2.54s WALL ( 986 calls) cegterg:last : 1.26s CPU 1.24s WALL ( 232 calls) cdiaghg:chol : 1.56s CPU 1.68s WALL ( 1181 calls) cdiaghg:inve : 1.34s CPU 1.31s WALL ( 1181 calls) cdiaghg:para : 4.35s CPU 4.45s WALL ( 2362 calls) Called by h_psi: h_psi:vloc : 82.38s CPU 83.13s WALL ( 1194 calls) h_psi:vnl : 9.88s CPU 9.92s WALL ( 1194 calls) add_vuspsi : 4.68s CPU 4.66s WALL ( 1194 calls) General routines calbec : 6.87s CPU 6.92s WALL ( 1389 calls) fft : 0.29s CPU 0.29s WALL ( 300 calls) fftw : 94.94s CPU 95.84s WALL ( 241680 calls) Parallel routines fft_scatter : 76.96s CPU 78.08s WALL ( 241980 calls) PWSCF : 3m 5.26s CPU 3m 8.26s WALL This run was terminated on: 9:28:40 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=