Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:45:50 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 58 58 15 4365 4365 598 Max 59 59 16 4371 4371 607 Sum 4195 4195 1115 314513 314513 43281 bravais-lattice index = 14 lattice parameter (alat) = 12.8180 a.u. unit-cell volume = 3252.3241 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.818011 celldm(2)= 1.060150 celldm(3)= 1.634675 celldm(4)= 0.282174 celldm(5)= 0.257133 celldm(6)= 0.328372 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.348124 1.001363 0.000000 ) a(3) = ( 0.420329 0.342215 1.542198 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.347650 -0.195408 ) b(2) = ( 0.000000 0.998638 -0.221599 ) b(3) = ( 0.000000 0.000000 0.648425 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Ag 11.00 107.86820 Ag( 1.00) Cs 9.00 132.90550 Cs( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2161417), wk = 0.0740741 k( 3) = ( 0.0000000 0.3328795 -0.0738662), wk = 0.0740741 k( 4) = ( 0.0000000 0.3328795 0.1422755), wk = 0.0740741 k( 5) = ( 0.0000000 0.3328795 -0.2900079), wk = 0.0740741 k( 6) = ( 0.3333333 -0.1158833 -0.0651359), wk = 0.0740741 k( 7) = ( 0.3333333 -0.1158833 0.1510058), wk = 0.0740741 k( 8) = ( 0.3333333 -0.1158833 -0.2812776), wk = 0.0740741 k( 9) = ( 0.3333333 0.2169962 -0.1390022), wk = 0.0740741 k( 10) = ( 0.3333333 0.2169962 0.0771396), wk = 0.0740741 k( 11) = ( 0.3333333 0.2169962 -0.3551439), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4487628 0.0087303), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4487628 0.2248720), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4487628 -0.2074114), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 314513 G-vectors FFT dimensions: ( 75, 80, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.37 Mb ( 1110, 140) NL pseudopotentials 5.22 Mb ( 555, 616) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4369) G-vector shells 0.03 Mb ( 4313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.48 Mb ( 1110, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.63 Mb ( 616, 2, 140) Arrays for rho mixing 1.46 Mb ( 12000, 8) Initial potential from superposition of free atoms starting charge 115.84574, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.27E-04, avg # of iterations = 2.1 total cpu time spent up to now is 69.4 secs total energy = -535.13450696 Ry Harris-Foulkes estimate = -535.78417205 Ry estimated scf accuracy < 0.94319412 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 5.0 total cpu time spent up to now is 102.6 secs total energy = -535.31408191 Ry Harris-Foulkes estimate = -535.60746482 Ry estimated scf accuracy < 0.53102331 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 2.3 total cpu time spent up to now is 129.6 secs total energy = -535.44205835 Ry Harris-Foulkes estimate = -535.48480643 Ry estimated scf accuracy < 0.09097092 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 4.9 total cpu time spent up to now is 159.9 secs total energy = -535.46159298 Ry Harris-Foulkes estimate = -535.46556930 Ry estimated scf accuracy < 0.00852018 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-06, avg # of iterations = 6.6 total cpu time spent up to now is 196.2 secs total energy = -535.46301110 Ry Harris-Foulkes estimate = -535.46583149 Ry estimated scf accuracy < 0.00734112 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-06, avg # of iterations = 3.9 total cpu time spent up to now is 223.6 secs total energy = -535.46442803 Ry Harris-Foulkes estimate = -535.46448086 Ry estimated scf accuracy < 0.00018051 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 3.0 total cpu time spent up to now is 252.8 secs total energy = -535.46448132 Ry Harris-Foulkes estimate = -535.46449732 Ry estimated scf accuracy < 0.00003574 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.8 total cpu time spent up to now is 278.9 secs total energy = -535.46448998 Ry Harris-Foulkes estimate = -535.46449052 Ry estimated scf accuracy < 0.00000200 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 3.3 total cpu time spent up to now is 311.8 secs total energy = -535.46449096 Ry Harris-Foulkes estimate = -535.46449107 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 340.1 secs total energy = -535.46449110 Ry Harris-Foulkes estimate = -535.46449112 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-11, avg # of iterations = 2.9 total cpu time spent up to now is 368.7 secs total energy = -535.46449112 Ry Harris-Foulkes estimate = -535.46449112 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 2.6 total cpu time spent up to now is 394.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 39349 PWs) bands (ev): -14.7776 -14.7776 -14.7406 -14.7406 -14.7010 -14.7010 -14.6782 -14.6782 -10.0123 -10.0123 -9.9830 -9.9830 -7.3032 -7.3032 -7.2738 -7.2738 -7.1821 -7.1821 -7.1525 -7.1525 -6.9685 -6.9685 -6.9049 -6.9049 -3.7912 -3.7912 -3.7875 -3.7875 -3.6355 -3.6355 -3.5157 -3.5157 -3.4851 -3.4851 -3.3085 -3.3085 -2.4589 -2.4589 -2.3188 -2.3188 -2.2269 -2.2269 -2.1777 -2.1777 -2.1034 -2.1034 -2.0209 -2.0209 -2.0132 -2.0132 -1.8956 -1.8956 -0.0755 -0.0755 0.1372 0.1372 0.3202 0.3202 0.3358 0.3358 0.5164 0.5164 0.5194 0.5194 1.2149 1.2149 1.4032 1.4032 1.5513 1.5513 1.5651 1.5651 1.7264 1.7264 1.7973 1.7973 1.9947 1.9947 2.1188 2.1188 2.1882 2.1882 2.3366 2.3366 2.4827 2.4827 2.5208 2.5208 3.0671 3.0671 3.3729 3.3729 3.3874 3.3874 3.6208 3.6208 3.7502 3.7502 3.8157 3.8157 3.9240 3.9240 3.9903 3.9903 4.1320 4.1320 4.2224 4.2224 4.4242 4.4242 4.5343 4.5343 4.5573 4.5573 4.6384 4.6384 6.4137 6.4137 6.7090 6.7090 7.8059 7.8059 8.1711 8.1711 8.2586 8.2586 8.7803 8.7803 8.7859 8.7859 9.0507 9.0507 9.1209 9.1209 9.3208 9.3208 9.3300 9.3300 9.8155 9.8157 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2161 ( 39303 PWs) bands (ev): -14.7738 -14.7738 -14.7481 -14.7481 -14.6943 -14.6943 -14.6814 -14.6814 -10.0191 -10.0191 -9.9764 -9.9764 -7.2943 -7.2943 -7.2793 -7.2793 -7.1815 -7.1815 -7.1529 -7.1529 -6.9557 -6.9557 -6.9185 -6.9185 -3.8518 -3.8518 -3.7276 -3.7276 -3.6624 -3.6624 -3.5751 -3.5751 -3.4108 -3.4108 -3.3029 -3.3029 -2.4524 -2.4524 -2.3515 -2.3515 -2.2205 -2.2205 -2.2008 -2.2008 -2.0942 -2.0942 -2.0233 -2.0233 -1.9662 -1.9662 -1.8938 -1.8938 -0.0868 -0.0868 0.1185 0.1185 0.3264 0.3264 0.3358 0.3358 0.5124 0.5124 0.5557 0.5557 1.2454 1.2454 1.4053 1.4053 1.5210 1.5210 1.5674 1.5674 1.7436 1.7436 1.7908 1.7908 1.9726 1.9726 2.1270 2.1270 2.1971 2.1971 2.3561 2.3561 2.4917 2.4917 2.6159 2.6159 3.0848 3.0848 3.3345 3.3345 3.3936 3.3936 3.5552 3.5552 3.6274 3.6274 3.8416 3.8416 3.9211 3.9211 3.9864 3.9864 4.0535 4.0535 4.1205 4.1205 4.4523 4.4523 4.5268 4.5268 4.5484 4.5484 4.6534 4.6534 6.5428 6.5428 6.7603 6.7603 7.9836 7.9836 8.2255 8.2255 8.4039 8.4039 8.6353 8.6353 8.8239 8.8239 8.9578 8.9578 9.0400 9.0400 9.2759 9.2759 9.5030 9.5030 9.7142 9.7142 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 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 0.0000 0.0000 k = 0.0000 0.3329-0.0739 ( 39298 PWs) bands (ev): -14.7672 -14.7672 -14.7485 -14.7485 -14.6960 -14.6960 -14.6829 -14.6829 -10.0181 -10.0181 -9.9833 -9.9833 -7.3186 -7.3186 -7.2694 -7.2694 -7.2559 -7.2559 -7.1601 -7.1601 -6.9543 -6.9543 -6.9227 -6.9227 -3.8018 -3.8018 -3.7441 -3.7441 -3.6337 -3.6337 -3.5836 -3.5836 -3.3180 -3.3180 -3.2136 -3.2136 -2.3892 -2.3892 -2.3052 -2.3052 -2.1537 -2.1537 -2.1316 -2.1316 -2.0305 -2.0305 -2.0012 -2.0012 -1.9429 -1.9429 -1.8884 -1.8884 -0.0438 -0.0438 0.0791 0.0791 0.1967 0.1967 0.2686 0.2686 0.4267 0.4267 0.6094 0.6094 1.2331 1.2331 1.3444 1.3444 1.5022 1.5022 1.5588 1.5588 1.6581 1.6581 1.7267 1.7267 1.9453 1.9453 2.0115 2.0115 2.1503 2.1503 2.3386 2.3386 2.5146 2.5146 2.6207 2.6207 3.0849 3.0849 3.1746 3.1746 3.2707 3.2707 3.4625 3.4625 3.5402 3.5402 3.7108 3.7108 3.8005 3.8005 3.9020 3.9020 3.9357 3.9357 4.1476 4.1476 4.3387 4.3387 4.3948 4.3948 4.5176 4.5176 4.6256 4.6256 6.9004 6.9004 7.0705 7.0705 8.1407 8.1407 8.4691 8.4691 8.5678 8.5678 8.6742 8.6742 8.9370 8.9370 9.1554 9.1554 9.3214 9.3214 9.4025 9.4025 9.6385 9.6385 9.6720 9.6720 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 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 0.0000 0.0000 k = 0.0000 0.3329 0.1423 ( 39288 PWs) bands (ev): -14.7690 -14.7690 -14.7444 -14.7444 -14.7020 -14.7020 -14.6792 -14.6792 -10.0184 -10.0184 -9.9832 -9.9832 -7.3089 -7.3089 -7.2752 -7.2752 -7.2409 -7.2409 -7.1806 -7.1806 -6.9612 -6.9612 -6.9143 -6.9143 -3.8331 -3.8331 -3.7276 -3.7276 -3.6276 -3.6276 -3.5570 -3.5570 -3.3234 -3.3234 -3.2231 -3.2231 -2.4012 -2.4012 -2.2739 -2.2739 -2.1814 -2.1814 -2.1189 -2.1189 -2.0712 -2.0712 -1.9664 -1.9664 -1.9482 -1.9482 -1.8882 -1.8882 -0.0791 -0.0791 0.0880 0.0880 0.2097 0.2097 0.2917 0.2917 0.4787 0.4787 0.5288 0.5288 1.2359 1.2359 1.3709 1.3709 1.5151 1.5151 1.5491 1.5491 1.6644 1.6644 1.7319 1.7319 1.9456 1.9456 2.0291 2.0291 2.1830 2.1830 2.3127 2.3127 2.5032 2.5032 2.6172 2.6172 3.0775 3.0775 3.1556 3.1556 3.2629 3.2629 3.3723 3.3723 3.5464 3.5464 3.6513 3.6513 3.7662 3.7662 3.9563 3.9563 4.0141 4.0141 4.2007 4.2007 4.3593 4.3593 4.4805 4.4805 4.5198 4.5198 4.5813 4.5813 6.8245 6.8245 7.0523 7.0523 8.0677 8.0677 8.3472 8.3472 8.5241 8.5241 8.7255 8.7255 9.0185 9.0185 9.1298 9.1298 9.3142 9.3142 9.4352 9.4352 9.5824 9.5824 9.6889 9.6889 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 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 0.0000 0.0000 k = 0.0000 0.3329-0.2900 ( 39291 PWs) bands (ev): -14.7642 -14.7642 -14.7522 -14.7522 -14.6956 -14.6956 -14.6826 -14.6826 -10.0215 -10.0215 -9.9801 -9.9801 -7.3018 -7.3018 -7.2828 -7.2828 -7.2474 -7.2474 -7.1718 -7.1718 -6.9474 -6.9474 -6.9286 -6.9286 -3.8450 -3.8450 -3.6925 -3.6925 -3.6395 -3.6395 -3.6008 -3.6008 -3.3024 -3.3024 -3.2175 -3.2175 -2.3807 -2.3807 -2.3312 -2.3312 -2.1716 -2.1716 -2.1183 -2.1183 -2.0473 -2.0473 -1.9644 -1.9644 -1.9214 -1.9214 -1.9013 -1.9013 -0.0723 -0.0723 0.0728 0.0728 0.2029 0.2029 0.2949 0.2949 0.4508 0.4508 0.5810 0.5810 1.2604 1.2604 1.3467 1.3467 1.4881 1.4881 1.5523 1.5523 1.6524 1.6524 1.7399 1.7399 1.9421 1.9421 2.0180 2.0180 2.1732 2.1732 2.3350 2.3350 2.5251 2.5251 2.7070 2.7070 3.0629 3.0629 3.1146 3.1146 3.2498 3.2498 3.3857 3.3857 3.5203 3.5203 3.6819 3.6819 3.7628 3.7628 3.9201 3.9201 3.9702 3.9702 4.1395 4.1395 4.3835 4.3835 4.4419 4.4419 4.5023 4.5023 4.6028 4.6028 6.9697 6.9697 7.0369 7.0369 8.1935 8.1935 8.3581 8.3581 8.5812 8.5812 8.7711 8.7711 8.9631 8.9631 8.9993 8.9993 9.2979 9.2979 9.4178 9.4178 9.5368 9.5368 9.6799 9.6799 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 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 0.0000 0.0000 k = 0.3333-0.1159-0.0651 ( 39304 PWs) bands (ev): -14.7553 -14.7553 -14.7289 -14.7289 -14.7133 -14.7133 -14.6977 -14.6977 -10.0040 -10.0040 -9.9862 -9.9862 -7.3638 -7.3638 -7.2980 -7.2980 -7.1756 -7.1756 -7.1269 -7.1269 -6.9759 -6.9759 -6.9415 -6.9415 -3.8380 -3.8380 -3.7204 -3.7204 -3.5985 -3.5985 -3.5542 -3.5542 -3.3945 -3.3945 -3.2955 -3.2955 -2.3676 -2.3676 -2.2887 -2.2887 -2.2187 -2.2187 -2.1674 -2.1674 -2.0821 -2.0821 -2.0239 -2.0239 -1.9593 -1.9593 -1.8847 -1.8847 -0.1451 -0.1451 0.1231 0.1231 0.2342 0.2342 0.2823 0.2823 0.5300 0.5300 0.6024 0.6024 1.1386 1.1386 1.4185 1.4185 1.5072 1.5072 1.6012 1.6012 1.7377 1.7377 1.8434 1.8434 2.0286 2.0286 2.1528 2.1528 2.1717 2.1717 2.3254 2.3254 2.4454 2.4454 2.4810 2.4810 3.2008 3.2008 3.3071 3.3071 3.4256 3.4256 3.5401 3.5401 3.7327 3.7327 3.7708 3.7708 3.8772 3.8772 3.9076 3.9076 4.0251 4.0251 4.1444 4.1444 4.3488 4.3488 4.4583 4.4583 4.6048 4.6048 4.6593 4.6593 6.5863 6.5863 6.7067 6.7067 8.1138 8.1138 8.2801 8.2801 8.3401 8.3401 8.5526 8.5526 8.7233 8.7233 8.8552 8.8552 9.0596 9.0596 9.1505 9.1505 9.5051 9.5051 9.7213 9.7213 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 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 0.0000 0.0000 k = 0.3333-0.1159 0.1510 ( 39285 PWs) bands (ev): -14.7543 -14.7543 -14.7321 -14.7321 -14.7095 -14.7095 -14.6994 -14.6994 -10.0033 -10.0033 -9.9871 -9.9871 -7.3867 -7.3867 -7.2755 -7.2755 -7.1735 -7.1735 -7.1296 -7.1296 -6.9630 -6.9630 -6.9486 -6.9486 -3.8257 -3.8257 -3.7739 -3.7739 -3.6020 -3.6020 -3.5646 -3.5646 -3.3819 -3.3819 -3.2732 -3.2732 -2.3669 -2.3669 -2.2837 -2.2837 -2.2282 -2.2282 -2.1582 -2.1582 -2.0585 -2.0585 -2.0381 -2.0381 -1.9476 -1.9476 -1.8878 -1.8878 -0.1010 -0.1010 0.0887 0.0887 0.2357 0.2357 0.2925 0.2925 0.5096 0.5096 0.6100 0.6100 1.1895 1.1895 1.3672 1.3672 1.4957 1.4957 1.6060 1.6060 1.7279 1.7279 1.8569 1.8569 2.0160 2.0160 2.1314 2.1314 2.1613 2.1613 2.3337 2.3337 2.4445 2.4445 2.5402 2.5402 3.2561 3.2561 3.2899 3.2899 3.4458 3.4458 3.5374 3.5374 3.7041 3.7041 3.7334 3.7334 3.8043 3.8043 3.8876 3.8876 4.0011 4.0011 4.1455 4.1455 4.2972 4.2972 4.4750 4.4750 4.6202 4.6202 4.6550 4.6550 6.6967 6.6967 6.7080 6.7080 7.9893 7.9893 8.2665 8.2665 8.5663 8.5663 8.6350 8.6350 8.7194 8.7194 8.9678 8.9678 9.0485 9.0485 9.2390 9.2390 9.5029 9.5029 9.6274 9.6274 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 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 0.0000 0.0000 k = 0.3333-0.1159-0.2813 ( 39326 PWs) bands (ev): -14.7520 -14.7520 -14.7364 -14.7364 -14.7056 -14.7056 -14.7012 -14.7012 -10.0081 -10.0081 -9.9825 -9.9825 -7.3684 -7.3684 -7.2921 -7.2921 -7.1748 -7.1748 -7.1280 -7.1280 -6.9775 -6.9775 -6.9371 -6.9371 -3.8304 -3.8304 -3.7421 -3.7421 -3.6259 -3.6259 -3.5826 -3.5826 -3.3561 -3.3561 -3.2783 -3.2783 -2.3822 -2.3822 -2.3041 -2.3041 -2.2172 -2.2172 -2.1202 -2.1202 -2.0749 -2.0749 -2.0339 -2.0339 -1.9321 -1.9321 -1.9115 -1.9115 -0.1328 -0.1328 0.0987 0.0987 0.2400 0.2400 0.2792 0.2792 0.5495 0.5495 0.6057 0.6057 1.1938 1.1938 1.3866 1.3866 1.5040 1.5040 1.5992 1.5992 1.7351 1.7351 1.8542 1.8542 2.0109 2.0109 2.1512 2.1512 2.1733 2.1733 2.3203 2.3203 2.4509 2.4509 2.5207 2.5207 3.2493 3.2493 3.2880 3.2880 3.3439 3.3439 3.5227 3.5227 3.6768 3.6768 3.7997 3.7997 3.8355 3.8355 3.8800 3.8800 4.0536 4.0536 4.1260 4.1260 4.3324 4.3324 4.4531 4.4531 4.5968 4.5968 4.6435 4.6435 6.6451 6.6451 6.7906 6.7906 7.9197 7.9197 8.3018 8.3018 8.5777 8.5777 8.6466 8.6466 8.7880 8.7880 8.9588 8.9588 9.0513 9.0513 9.2551 9.2551 9.4459 9.4459 9.5626 9.5626 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 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 0.0000 0.0000 k = 0.3333 0.2170-0.1390 ( 39280 PWs) bands (ev): -14.7557 -14.7557 -14.7338 -14.7338 -14.7062 -14.7062 -14.6973 -14.6973 -10.0025 -10.0025 -9.9745 -9.9745 -7.3470 -7.3470 -7.2981 -7.2981 -7.2578 -7.2578 -7.2093 -7.2093 -6.9899 -6.9899 -6.9270 -6.9270 -3.8077 -3.8077 -3.6505 -3.6505 -3.5860 -3.5860 -3.5256 -3.5256 -3.3255 -3.3255 -3.2212 -3.2212 -2.3568 -2.3568 -2.2584 -2.2584 -2.1606 -2.1606 -2.1131 -2.1131 -2.0659 -2.0659 -1.9848 -1.9848 -1.9302 -1.9302 -1.8757 -1.8757 -0.0453 -0.0453 0.0510 0.0510 0.1545 0.1545 0.3819 0.3819 0.4434 0.4434 0.5891 0.5891 1.2586 1.2586 1.4002 1.4002 1.4599 1.4599 1.5291 1.5291 1.6580 1.6580 1.7852 1.7852 1.9986 1.9986 2.0745 2.0745 2.1584 2.1584 2.3369 2.3369 2.4955 2.4955 2.5336 2.5336 3.0554 3.0554 3.2316 3.2316 3.2445 3.2445 3.4311 3.4311 3.4691 3.4691 3.6976 3.6976 3.8142 3.8142 3.8655 3.8655 3.9575 3.9575 4.0044 4.0044 4.2037 4.2037 4.3319 4.3319 4.4637 4.4637 4.6347 4.6347 6.8406 6.8406 7.2052 7.2052 8.1609 8.1609 8.3847 8.3847 8.6036 8.6036 8.6768 8.6768 8.8251 8.8251 9.1028 9.1028 9.1827 9.1827 9.4409 9.4409 9.6281 9.6281 9.6828 9.6828 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 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 0.0000 0.0000 k = 0.3333 0.2170 0.0771 ( 39321 PWs) bands (ev): -14.7578 -14.7578 -14.7259 -14.7259 -14.7156 -14.7156 -14.6938 -14.6938 -9.9971 -9.9971 -9.9796 -9.9796 -7.3687 -7.3687 -7.2816 -7.2816 -7.2500 -7.2500 -7.2136 -7.2136 -6.9797 -6.9797 -6.9363 -6.9363 -3.7440 -3.7440 -3.6834 -3.6834 -3.6012 -3.6012 -3.5309 -3.5309 -3.3411 -3.3411 -3.2179 -3.2179 -2.3581 -2.3581 -2.2433 -2.2433 -2.1796 -2.1796 -2.1257 -2.1257 -2.0649 -2.0649 -1.9742 -1.9742 -1.9356 -1.9356 -1.8636 -1.8636 -0.0160 -0.0160 0.0681 0.0681 0.1623 0.1623 0.3469 0.3469 0.4557 0.4557 0.5371 0.5371 1.2573 1.2573 1.3827 1.3827 1.4534 1.4534 1.5256 1.5256 1.6581 1.6581 1.7866 1.7866 2.0014 2.0014 2.0691 2.0691 2.1631 2.1631 2.3660 2.3660 2.4861 2.4861 2.5817 2.5817 3.0076 3.0076 3.1833 3.1833 3.3405 3.3405 3.4519 3.4519 3.5167 3.5167 3.7028 3.7028 3.7943 3.7943 3.8298 3.8298 3.9440 3.9440 3.9694 3.9694 4.1711 4.1711 4.4040 4.4040 4.4643 4.4643 4.6599 4.6599 6.8932 6.8932 7.0900 7.0900 8.0880 8.0880 8.4167 8.4167 8.5660 8.5660 8.6994 8.6994 8.8791 8.8791 9.0422 9.0422 9.1334 9.1334 9.4104 9.4104 9.4319 9.4319 9.6667 9.6667 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 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 0.0000 0.0000 k = 0.3333 0.2170-0.3551 ( 39281 PWs) bands (ev): -14.7553 -14.7553 -14.7330 -14.7330 -14.7101 -14.7101 -14.6946 -14.6946 -10.0006 -10.0006 -9.9766 -9.9766 -7.3529 -7.3529 -7.2922 -7.2922 -7.2407 -7.2407 -7.2249 -7.2249 -6.9709 -6.9709 -6.9462 -6.9462 -3.8067 -3.8067 -3.6583 -3.6583 -3.5783 -3.5783 -3.5410 -3.5410 -3.3237 -3.3237 -3.2188 -3.2188 -2.3612 -2.3612 -2.2572 -2.2572 -2.1825 -2.1825 -2.0856 -2.0856 -2.0435 -2.0435 -1.9909 -1.9909 -1.9208 -1.9208 -1.8879 -1.8879 -0.0326 -0.0326 0.0460 0.0460 0.1513 0.1513 0.3744 0.3744 0.4632 0.4632 0.5514 0.5514 1.2758 1.2758 1.3855 1.3855 1.4727 1.4727 1.5301 1.5301 1.6542 1.6542 1.7929 1.7929 1.9966 1.9966 2.0649 2.0649 2.1651 2.1651 2.3452 2.3452 2.4991 2.4991 2.6062 2.6062 3.0028 3.0028 3.1771 3.1771 3.3209 3.3209 3.3947 3.3947 3.4589 3.4589 3.6536 3.6536 3.8116 3.8116 3.8513 3.8513 3.9714 3.9714 3.9893 3.9893 4.2075 4.2075 4.3327 4.3327 4.4753 4.4753 4.6432 4.6432 6.9377 6.9377 7.1626 7.1626 8.0278 8.0278 8.4025 8.4025 8.5772 8.5772 8.7885 8.7885 8.9145 8.9145 9.0406 9.0406 9.1906 9.1906 9.4563 9.4563 9.5316 9.5316 9.6595 9.6595 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 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 0.0000 0.0000 k = 0.3333-0.4488 0.0087 ( 39279 PWs) bands (ev): -14.7477 -14.7477 -14.7365 -14.7365 -14.7107 -14.7107 -14.6978 -14.6978 -10.0024 -10.0024 -9.9844 -9.9844 -7.3747 -7.3747 -7.3164 -7.3164 -7.2168 -7.2168 -7.1790 -7.1790 -6.9736 -6.9736 -6.9401 -6.9401 -3.8100 -3.8100 -3.7294 -3.7294 -3.5695 -3.5695 -3.5230 -3.5230 -3.2946 -3.2946 -3.2313 -3.2313 -2.3352 -2.3352 -2.2279 -2.2279 -2.1589 -2.1589 -2.1098 -2.1098 -2.0382 -2.0382 -1.9792 -1.9792 -1.9267 -1.9267 -1.8864 -1.8864 -0.0954 -0.0954 0.0724 0.0724 0.1024 0.1024 0.3115 0.3115 0.4750 0.4750 0.6047 0.6047 1.2125 1.2125 1.3964 1.3964 1.4647 1.4647 1.5294 1.5294 1.6651 1.6651 1.7836 1.7836 1.9703 1.9703 2.0923 2.0923 2.1530 2.1530 2.3351 2.3351 2.4793 2.4793 2.5264 2.5264 3.1219 3.1219 3.1960 3.1960 3.2798 3.2798 3.4561 3.4561 3.5655 3.5655 3.6019 3.6019 3.7442 3.7442 3.8500 3.8500 3.9343 3.9343 4.0327 4.0327 4.2194 4.2194 4.2954 4.2954 4.5249 4.5249 4.6778 4.6778 6.9334 6.9334 7.2033 7.2033 8.0717 8.0717 8.4132 8.4132 8.6464 8.6464 8.8264 8.8264 8.9126 8.9126 8.9750 8.9750 9.0736 9.0736 9.4021 9.4021 9.5937 9.5937 9.7678 9.7678 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 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 0.0000 0.0000 k = 0.3333-0.4488 0.2249 ( 39304 PWs) bands (ev): -14.7476 -14.7476 -14.7369 -14.7369 -14.7091 -14.7091 -14.6990 -14.6990 -10.0045 -10.0045 -9.9821 -9.9821 -7.3946 -7.3946 -7.3014 -7.3014 -7.2194 -7.2194 -7.1730 -7.1730 -6.9788 -6.9788 -6.9315 -6.9315 -3.8050 -3.8050 -3.7358 -3.7358 -3.6023 -3.6023 -3.5015 -3.5015 -3.2949 -3.2949 -3.2243 -3.2243 -2.3446 -2.3446 -2.2059 -2.2059 -2.1688 -2.1688 -2.1068 -2.1068 -2.0419 -2.0419 -1.9809 -1.9809 -1.9348 -1.9348 -1.8779 -1.8779 -0.0535 -0.0535 0.0691 0.0691 0.1034 0.1034 0.2910 0.2910 0.4690 0.4690 0.5971 0.5971 1.2484 1.2484 1.3445 1.3445 1.4717 1.4717 1.5200 1.5200 1.6753 1.6753 1.7843 1.7843 1.9623 1.9623 2.0966 2.0966 2.1614 2.1614 2.3457 2.3457 2.4743 2.4743 2.5608 2.5608 3.0639 3.0639 3.1621 3.1621 3.3966 3.3966 3.4419 3.4419 3.4807 3.4807 3.6646 3.6646 3.7468 3.7468 3.8425 3.8425 3.8536 3.8536 3.9857 3.9857 4.2347 4.2347 4.3748 4.3748 4.5483 4.5483 4.6470 4.6470 6.9736 6.9736 7.2120 7.2120 8.0159 8.0159 8.4414 8.4414 8.6386 8.6386 8.7854 8.7854 8.9163 8.9163 8.9574 8.9574 9.1846 9.1846 9.3983 9.3983 9.5618 9.5618 9.6712 9.6712 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 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 0.0000 0.0000 k = 0.3333-0.4488-0.2074 ( 39292 PWs) bands (ev): -14.7497 -14.7497 -14.7304 -14.7304 -14.7174 -14.7174 -14.6952 -14.6952 -10.0012 -10.0012 -9.9855 -9.9855 -7.3713 -7.3713 -7.3189 -7.3189 -7.2113 -7.2113 -7.1888 -7.1888 -6.9633 -6.9633 -6.9482 -6.9482 -3.7708 -3.7708 -3.7449 -3.7449 -3.5904 -3.5904 -3.5129 -3.5129 -3.2920 -3.2920 -3.2420 -3.2420 -2.3354 -2.3354 -2.2306 -2.2306 -2.1695 -2.1695 -2.1213 -2.1213 -2.0224 -2.0224 -1.9802 -1.9802 -1.9210 -1.9210 -1.8949 -1.8949 -0.0829 -0.0829 0.0816 0.0816 0.1075 0.1075 0.3184 0.3184 0.4752 0.4752 0.5676 0.5676 1.1912 1.1912 1.3995 1.3995 1.4734 1.4734 1.5311 1.5311 1.6662 1.6662 1.7934 1.7934 1.9722 1.9722 2.1029 2.1029 2.1788 2.1788 2.3333 2.3333 2.4730 2.4730 2.5350 2.5350 3.0693 3.0693 3.1681 3.1681 3.3081 3.3081 3.4431 3.4431 3.5113 3.5113 3.6440 3.6440 3.7964 3.7964 3.8712 3.8712 3.9068 3.9068 3.9927 3.9927 4.2428 4.2428 4.3780 4.3780 4.5241 4.5241 4.6743 4.6743 7.0056 7.0056 7.0379 7.0379 8.0630 8.0630 8.4331 8.4331 8.6363 8.6363 8.6953 8.6953 8.8949 8.8949 8.9910 8.9910 9.0553 9.0553 9.3733 9.3733 9.4770 9.4770 9.7501 9.7501 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 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 0.0000 0.0000 the Fermi energy is 5.2214 ev ! total energy = -535.46449112 Ry Harris-Foulkes estimate = -535.46449112 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -152.11273242 Ry hartree contribution = 132.75862496 Ry xc contribution = -133.92838279 Ry ewald contribution = -382.18200087 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2AgAsS4.save init_run : 16.16s CPU 10.73s WALL ( 1 calls) electrons : 519.42s CPU 379.85s WALL ( 1 calls) Called by init_run: wfcinit : 12.56s CPU 8.12s WALL ( 1 calls) potinit : 0.35s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 395.90s CPU 312.70s WALL ( 13 calls) sum_band : 106.82s CPU 55.29s WALL ( 13 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 13 calls) v_h : 0.05s CPU 0.02s WALL ( 13 calls) v_xc : 0.45s CPU 0.24s WALL ( 13 calls) newd : 17.02s CPU 12.18s WALL ( 13 calls) mix_rho : 0.36s CPU 0.19s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.81s CPU 1.47s WALL ( 378 calls) cegterg : 349.43s CPU 288.85s WALL ( 182 calls) Called by sum_band: sum_band:bec : 7.63s CPU 3.90s WALL ( 182 calls) addusdens : 4.00s CPU 2.66s WALL ( 13 calls) Called by *egterg: h_psi : 255.81s CPU 193.74s WALL ( 857 calls) s_psi : 17.87s CPU 17.97s WALL ( 857 calls) g_psi : 0.33s CPU 0.32s WALL ( 661 calls) cdiaghg : 44.81s CPU 44.92s WALL ( 829 calls) cegterg:over : 14.86s CPU 14.83s WALL ( 661 calls) cegterg:upda : 11.30s CPU 11.33s WALL ( 661 calls) cegterg:last : 4.04s CPU 4.05s WALL ( 182 calls) cdiaghg:chol : 1.88s CPU 1.97s WALL ( 829 calls) cdiaghg:inve : 1.56s CPU 1.57s WALL ( 829 calls) cdiaghg:para : 3.44s CPU 3.48s WALL ( 1658 calls) Called by h_psi: h_psi:vloc : 212.83s CPU 151.04s WALL ( 857 calls) h_psi:vnl : 41.93s CPU 41.81s WALL ( 857 calls) add_vuspsi : 21.83s CPU 21.86s WALL ( 857 calls) General routines calbec : 40.40s CPU 30.26s WALL ( 1039 calls) fft : 1.38s CPU 0.72s WALL ( 249 calls) fftw : 275.49s CPU 181.05s WALL ( 334652 calls) Parallel routines fft_scatter : 162.57s CPU 121.45s WALL ( 334901 calls) PWSCF : 9m16.33s CPU 6m55.13s WALL This run was terminated on: 12:52:45 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=