Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 2:45 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 37 10 3063 3063 426 Max 38 38 11 3080 3080 435 Sum 2713 2713 745 221233 221233 31035 bravais-lattice index = 14 lattice parameter (alat) = 11.1116 a.u. unit-cell volume = 2287.3268 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 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)= 11.111589 celldm(2)= 1.000000 celldm(3)= 1.925170 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.925170 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519435 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) 6 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1731449), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1731449), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1731449), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1731449), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1731449), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1731449), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.1250000 k( 10) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 221233 G-vectors FFT dimensions: ( 64, 64, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.42 Mb ( 810, 196) NL pseudopotentials 4.20 Mb ( 405, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3078) G-vector shells 0.01 Mb ( 1522) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.69 Mb ( 810, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 4.07 Mb ( 680, 2, 196) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 163.32749, renormalised to 164.00000 Starting wfc are 132 randomized atomic wfcs + 64 random wfc total cpu time spent up to now is 9.2 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.8 total cpu time spent up to now is 55.2 secs total energy = -1142.83646228 Ry Harris-Foulkes estimate = -1146.60711465 Ry estimated scf accuracy < 4.56491378 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 6.7 total cpu time spent up to now is 92.1 secs total energy = -1135.84192535 Ry Harris-Foulkes estimate = -1173.27620827 Ry estimated scf accuracy < 260.14916210 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-03, avg # of iterations = 5.4 total cpu time spent up to now is 126.5 secs total energy = -1146.12878322 Ry Harris-Foulkes estimate = -1146.38794969 Ry estimated scf accuracy < 0.65357766 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 3.0 total cpu time spent up to now is 150.3 secs total energy = -1146.15903467 Ry Harris-Foulkes estimate = -1146.30820897 Ry estimated scf accuracy < 0.83576114 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 167.9 secs total energy = -1146.22834368 Ry Harris-Foulkes estimate = -1146.25581158 Ry estimated scf accuracy < 0.18338788 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.9 total cpu time spent up to now is 185.8 secs total energy = -1146.23123402 Ry Harris-Foulkes estimate = -1146.25503617 Ry estimated scf accuracy < 0.11375546 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 5.1 total cpu time spent up to now is 205.3 secs total energy = -1146.22978072 Ry Harris-Foulkes estimate = -1146.25505038 Ry estimated scf accuracy < 0.18629944 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-05, avg # of iterations = 2.3 total cpu time spent up to now is 222.4 secs total energy = -1146.24265371 Ry Harris-Foulkes estimate = -1146.24678915 Ry estimated scf accuracy < 0.02760241 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-05, avg # of iterations = 5.1 total cpu time spent up to now is 241.9 secs total energy = -1146.24469549 Ry Harris-Foulkes estimate = -1146.24511390 Ry estimated scf accuracy < 0.00172872 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 7.4 total cpu time spent up to now is 277.3 secs total energy = -1146.24533591 Ry Harris-Foulkes estimate = -1146.24576394 Ry estimated scf accuracy < 0.00314864 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 4.1 total cpu time spent up to now is 295.8 secs total energy = -1146.24548188 Ry Harris-Foulkes estimate = -1146.24554024 Ry estimated scf accuracy < 0.00053690 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 313.9 secs total energy = -1146.24550216 Ry Harris-Foulkes estimate = -1146.24552036 Ry estimated scf accuracy < 0.00006421 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-08, avg # of iterations = 4.9 total cpu time spent up to now is 340.3 secs total energy = -1146.24552236 Ry Harris-Foulkes estimate = -1146.24552746 Ry estimated scf accuracy < 0.00002741 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.4 total cpu time spent up to now is 356.9 secs total energy = -1146.24552438 Ry Harris-Foulkes estimate = -1146.24552477 Ry estimated scf accuracy < 0.00000196 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 4.7 total cpu time spent up to now is 381.1 secs total energy = -1146.24552490 Ry Harris-Foulkes estimate = -1146.24552496 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.1 total cpu time spent up to now is 406.1 secs total energy = -1146.24552494 Ry Harris-Foulkes estimate = -1146.24552496 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 1.6 total cpu time spent up to now is 424.9 secs total energy = -1146.24552494 Ry Harris-Foulkes estimate = -1146.24552495 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.6 total cpu time spent up to now is 444.2 secs total energy = -1146.24552494 Ry Harris-Foulkes estimate = -1146.24552495 Ry estimated scf accuracy < 0.00000019 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.1 total cpu time spent up to now is 461.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27625 PWs) bands (ev): -47.8885 -47.8885 -47.8885 -47.8885 -47.8785 -47.8785 -47.8785 -47.8785 -47.7521 -47.7521 -47.7521 -47.7521 -24.6043 -24.6043 -24.6041 -24.6041 -24.5745 -24.5745 -24.5744 -24.5744 -24.4556 -24.4556 -24.4555 -24.4555 -23.9862 -23.9862 -23.9861 -23.9861 -23.9407 -23.9407 -23.9406 -23.9406 -23.9067 -23.9067 -23.9063 -23.9063 -23.9021 -23.9021 -23.9017 -23.9017 -23.7992 -23.7992 -23.7992 -23.7992 -23.7951 -23.7951 -23.7950 -23.7950 -4.7646 -4.7646 -4.2248 -4.2248 -3.8173 -3.8173 -3.0164 -3.0164 -2.7906 -2.7906 -2.7840 -2.7840 -2.7779 -2.7779 -2.7721 -2.7721 -2.6604 -2.6604 -2.6525 -2.6525 -2.6484 -2.6484 -2.6412 -2.6412 3.4055 3.4055 4.2113 4.2113 4.5199 4.5199 4.5273 4.5273 4.5866 4.5866 4.5968 4.5968 4.6356 4.6356 4.8335 4.8335 4.8408 4.8408 4.8511 4.8511 4.8596 4.8596 5.0868 5.0868 5.1166 5.1166 5.3796 5.3796 5.4711 5.4711 5.6934 5.6934 5.9711 5.9711 5.9724 5.9724 6.0494 6.0494 6.0540 6.0540 6.2068 6.2068 6.5840 6.5840 6.6036 6.6036 6.6111 6.6111 6.7563 6.7563 6.8148 6.8148 6.8376 6.8376 7.0222 7.0222 7.0256 7.0256 7.0287 7.0287 7.0365 7.0365 8.0955 8.0955 8.2058 8.2058 8.2296 8.2296 8.5204 8.5204 8.5414 8.5414 8.5888 8.5888 8.6972 8.6972 8.7249 8.7249 9.0224 9.0224 9.0793 9.0793 9.0950 9.0950 9.3004 9.3004 9.3611 9.3611 9.9758 9.9758 9.9845 9.9845 10.0222 10.0222 10.0237 10.0237 10.1943 10.1943 10.2018 10.2018 10.6897 10.6897 10.7461 10.7461 10.7745 10.7745 10.7931 10.7931 10.9114 10.9114 10.9549 10.9549 10.9790 10.9790 11.0115 11.0115 11.1124 11.1124 11.1341 11.1341 11.4515 11.4515 11.4836 11.4836 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1731 ( 27673 PWs) bands (ev): -47.8885 -47.8885 -47.8885 -47.8885 -47.8785 -47.8785 -47.8785 -47.8785 -47.7521 -47.7521 -47.7521 -47.7521 -24.6042 -24.6042 -24.6042 -24.6042 -24.5745 -24.5745 -24.5744 -24.5744 -24.4556 -24.4556 -24.4556 -24.4556 -23.9862 -23.9862 -23.9861 -23.9861 -23.9407 -23.9407 -23.9406 -23.9406 -23.9066 -23.9066 -23.9064 -23.9064 -23.9020 -23.9020 -23.9018 -23.9018 -23.7992 -23.7992 -23.7992 -23.7992 -23.7950 -23.7950 -23.7950 -23.7950 -4.6813 -4.6813 -4.4498 -4.4498 -3.5313 -3.5313 -3.1696 -3.1696 -2.7876 -2.7876 -2.7813 -2.7813 -2.7812 -2.7812 -2.7752 -2.7752 -2.6572 -2.6572 -2.6512 -2.6512 -2.6495 -2.6495 -2.6439 -2.6439 3.6873 3.6873 4.2295 4.2295 4.5747 4.5747 4.5838 4.5838 4.6060 4.6060 4.6279 4.6279 4.6396 4.6396 4.6698 4.6698 4.7530 4.7530 4.7671 4.7671 4.7877 4.7877 4.8016 4.8016 4.8064 4.8064 5.0466 5.0466 5.7887 5.7887 5.9763 5.9763 6.0114 6.0114 6.0136 6.0136 6.0525 6.0525 6.0564 6.0564 6.4860 6.4860 6.6102 6.6102 6.6694 6.6694 6.6856 6.6856 6.7971 6.7971 6.8165 6.8165 6.9699 6.9699 6.9724 6.9724 7.0071 7.0071 7.0126 7.0126 7.0374 7.0374 7.8998 7.8998 8.3236 8.3236 8.3528 8.3528 8.5333 8.5333 8.5344 8.5344 8.6093 8.6093 8.6635 8.6635 8.6766 8.6766 8.7542 8.7542 8.7818 8.7818 8.8200 8.8200 9.5747 9.5747 9.5918 9.5918 9.8306 9.8306 9.8336 9.8336 10.1118 10.1118 10.1199 10.1199 10.1798 10.1798 10.1889 10.1889 10.6354 10.6354 10.6743 10.6743 10.8647 10.8647 10.9053 10.9053 10.9364 10.9364 11.0059 11.0059 11.0476 11.0476 11.0718 11.0718 11.1838 11.1838 11.2055 11.2055 11.2898 11.2898 11.3170 11.3170 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 27671 PWs) bands (ev): -47.8871 -47.8871 -47.8871 -47.8871 -47.8798 -47.8798 -47.8798 -47.8798 -47.7523 -47.7523 -47.7522 -47.7522 -24.6005 -24.6005 -24.6004 -24.6004 -24.5766 -24.5766 -24.5764 -24.5764 -24.4584 -24.4584 -24.4583 -24.4583 -23.9793 -23.9793 -23.9793 -23.9793 -23.9446 -23.9446 -23.9446 -23.9446 -23.9037 -23.9037 -23.9033 -23.9033 -23.9017 -23.9017 -23.9013 -23.9013 -23.8057 -23.8057 -23.8057 -23.8057 -23.7941 -23.7941 -23.7940 -23.7940 -4.5159 -4.5159 -3.9957 -3.9957 -3.6939 -3.6939 -3.0886 -3.0886 -3.0136 -3.0136 -2.9666 -2.9666 -2.9119 -2.9119 -2.8368 -2.8368 -2.7753 -2.7753 -2.7549 -2.7549 -2.6821 -2.6821 -2.6495 -2.6495 3.6716 3.6716 3.8447 3.8447 3.9933 3.9933 4.2217 4.2217 4.4375 4.4375 4.4471 4.4471 4.5683 4.5683 4.9487 4.9487 5.0378 5.0378 5.4235 5.4235 5.5479 5.5479 5.5620 5.5620 5.6035 5.6035 5.6975 5.6975 5.7129 5.7129 5.9503 5.9503 6.0555 6.0555 6.0698 6.0698 6.1120 6.1120 6.1595 6.1595 6.3093 6.3093 6.3781 6.3781 6.4884 6.4884 6.5874 6.5874 6.6812 6.6812 6.8044 6.8044 7.0624 7.0624 7.1166 7.1166 7.1939 7.1939 7.2205 7.2205 7.2287 7.2287 7.6166 7.6166 7.6629 7.6629 7.9720 7.9720 8.1493 8.1493 8.3133 8.3133 8.4801 8.4801 8.5624 8.5624 8.6607 8.6607 8.7318 8.7318 8.7468 8.7468 8.9637 8.9637 9.1487 9.1487 9.2746 9.2746 9.3629 9.3629 9.7044 9.7044 10.0483 10.0483 10.3252 10.3252 10.3722 10.3722 10.4742 10.4742 10.5489 10.5489 10.6183 10.6183 10.6423 10.6423 10.7947 10.7947 10.9304 10.9304 11.0364 11.0364 11.2134 11.2134 11.2694 11.2694 11.3003 11.3003 11.4150 11.4150 11.4469 11.4469 11.4618 11.4618 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4585 0.4585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1731 ( 27612 PWs) bands (ev): -47.8871 -47.8871 -47.8871 -47.8871 -47.8798 -47.8798 -47.8798 -47.8798 -47.7523 -47.7523 -47.7522 -47.7522 -24.6005 -24.6005 -24.6004 -24.6004 -24.5765 -24.5765 -24.5764 -24.5764 -24.4584 -24.4584 -24.4583 -24.4583 -23.9793 -23.9793 -23.9793 -23.9793 -23.9446 -23.9446 -23.9446 -23.9446 -23.9036 -23.9036 -23.9034 -23.9034 -23.9016 -23.9016 -23.9014 -23.9014 -23.8057 -23.8057 -23.8057 -23.8057 -23.7941 -23.7941 -23.7941 -23.7941 -4.4379 -4.4379 -4.2197 -4.2197 -3.4260 -3.4260 -3.1301 -3.1301 -3.0589 -3.0589 -2.9987 -2.9987 -2.8998 -2.8998 -2.8631 -2.8631 -2.7766 -2.7766 -2.7220 -2.7220 -2.6977 -2.6977 -2.6600 -2.6600 3.7693 3.7693 3.8454 3.8454 4.0703 4.0703 4.3635 4.3635 4.4134 4.4134 4.5250 4.5250 4.6067 4.6067 4.6646 4.6646 4.8033 4.8033 4.9049 4.9049 5.5633 5.5633 5.6255 5.6255 5.7191 5.7191 5.7372 5.7372 5.9546 5.9546 6.0263 6.0263 6.0717 6.0717 6.0967 6.0967 6.1579 6.1579 6.2516 6.2516 6.2856 6.2856 6.4111 6.4111 6.5955 6.5955 6.6139 6.6139 6.6773 6.6773 6.7774 6.7774 6.8619 6.8619 7.0159 7.0159 7.2132 7.2132 7.2496 7.2496 7.4825 7.4825 7.6044 7.6044 7.6440 7.6440 7.9327 7.9327 8.0585 8.0585 8.1669 8.1669 8.5299 8.5299 8.5780 8.5780 8.6932 8.6932 8.7661 8.7661 8.8008 8.8008 8.9142 8.9142 9.2018 9.2018 9.2386 9.2386 9.4258 9.4258 9.5111 9.5111 10.1528 10.1528 10.2908 10.2908 10.3656 10.3656 10.4242 10.4242 10.5729 10.5729 10.6121 10.6121 10.6705 10.6705 10.7229 10.7229 11.0121 11.0121 11.1060 11.1060 11.1883 11.1883 11.2149 11.2149 11.2926 11.2926 11.3816 11.3816 11.4462 11.4462 11.4576 11.4576 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 27648 PWs) bands (ev): -47.8850 -47.8850 -47.8849 -47.8849 -47.8818 -47.8818 -47.8818 -47.8818 -47.7525 -47.7525 -47.7524 -47.7524 -24.5947 -24.5947 -24.5945 -24.5945 -24.5804 -24.5804 -24.5802 -24.5802 -24.4613 -24.4613 -24.4613 -24.4613 -23.9703 -23.9703 -23.9703 -23.9703 -23.9483 -23.9483 -23.9482 -23.9482 -23.9061 -23.9061 -23.9058 -23.9058 -23.8999 -23.8999 -23.8996 -23.8996 -23.8108 -23.8108 -23.8108 -23.8108 -23.7930 -23.7930 -23.7929 -23.7929 -3.8843 -3.8843 -3.8598 -3.8598 -3.4332 -3.4332 -3.4192 -3.4192 -3.3657 -3.3657 -3.2701 -3.2701 -3.0605 -3.0605 -2.8740 -2.8740 -2.8520 -2.8520 -2.7896 -2.7896 -2.7570 -2.7570 -2.6585 -2.6585 3.5187 3.5187 3.7030 3.7030 4.0750 4.0750 4.5294 4.5294 4.5502 4.5502 4.6377 4.6377 4.8330 4.8330 5.0893 5.0893 5.1728 5.1728 5.2789 5.2789 5.3357 5.3357 5.4741 5.4741 5.5644 5.5644 5.6882 5.6882 5.9715 5.9715 6.0917 6.0917 6.1323 6.1323 6.1537 6.1537 6.3060 6.3060 6.3617 6.3617 6.5004 6.5004 6.5613 6.5613 6.6102 6.6102 6.6624 6.6624 6.7569 6.7569 7.0983 7.0983 7.1371 7.1371 7.1491 7.1491 7.1718 7.1718 7.2404 7.2404 7.2551 7.2551 7.2934 7.2934 7.5165 7.5165 7.7452 7.7452 8.0009 8.0009 8.0286 8.0286 8.1918 8.1918 8.3345 8.3345 8.5710 8.5710 8.6934 8.6934 8.6984 8.6984 9.0209 9.0209 9.0362 9.0362 9.2527 9.2527 9.3128 9.3128 9.4235 9.4235 9.8863 9.8863 9.9606 9.9606 10.3237 10.3237 10.4146 10.4146 10.4449 10.4449 10.6160 10.6160 10.7518 10.7518 10.9026 10.9026 10.9703 10.9703 11.0283 11.0283 11.2033 11.2033 11.2247 11.2247 11.4148 11.4148 11.4151 11.4151 11.5515 11.5515 11.6141 11.6141 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1731 ( 27646 PWs) bands (ev): -47.8849 -47.8849 -47.8849 -47.8849 -47.8818 -47.8818 -47.8818 -47.8818 -47.7525 -47.7525 -47.7524 -47.7524 -24.5946 -24.5946 -24.5946 -24.5946 -24.5803 -24.5803 -24.5803 -24.5803 -24.4613 -24.4613 -24.4613 -24.4613 -23.9703 -23.9703 -23.9703 -23.9703 -23.9483 -23.9483 -23.9482 -23.9482 -23.9060 -23.9060 -23.9059 -23.9059 -23.8999 -23.8999 -23.8997 -23.8997 -23.8108 -23.8108 -23.8108 -23.8108 -23.7930 -23.7930 -23.7929 -23.7929 -3.8345 -3.8345 -3.8143 -3.8143 -3.6176 -3.6176 -3.5992 -3.5992 -3.1499 -3.1499 -3.0953 -3.0953 -3.0353 -3.0353 -2.9435 -2.9435 -2.8561 -2.8561 -2.8370 -2.8370 -2.7584 -2.7584 -2.6845 -2.6845 3.5376 3.5376 3.6127 3.6127 4.3086 4.3086 4.5036 4.5036 4.5228 4.5228 4.6122 4.6122 4.7270 4.7270 4.8611 4.8611 5.2773 5.2773 5.3147 5.3147 5.5129 5.5129 5.5888 5.5888 5.6552 5.6552 5.6632 5.6632 5.9451 5.9451 6.0171 6.0171 6.1523 6.1523 6.1568 6.1568 6.1917 6.1917 6.2338 6.2338 6.4244 6.4244 6.5303 6.5303 6.6893 6.6893 6.7029 6.7029 6.7704 6.7704 7.0182 7.0182 7.0403 7.0403 7.1789 7.1789 7.1918 7.1918 7.2419 7.2419 7.2700 7.2700 7.3709 7.3709 7.6124 7.6124 7.7551 7.7551 7.9428 7.9428 7.9632 7.9632 8.2928 8.2928 8.3735 8.3735 8.5622 8.5622 8.6095 8.6095 8.7752 8.7752 8.8648 8.8648 9.1595 9.1595 9.1953 9.1953 9.4580 9.4580 9.6295 9.6295 9.6750 9.6750 9.9331 9.9331 10.2283 10.2283 10.3182 10.3182 10.5631 10.5631 10.6296 10.6296 10.7706 10.7706 10.8406 10.8406 10.9343 10.9343 10.9504 10.9504 11.2122 11.2122 11.2215 11.2215 11.4320 11.4320 11.4510 11.4510 11.6009 11.6009 11.6265 11.6265 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.8804 0.8804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 27608 PWs) bands (ev): -47.8850 -47.8850 -47.8850 -47.8850 -47.8817 -47.8817 -47.8817 -47.8817 -47.7525 -47.7525 -47.7524 -47.7524 -24.5935 -24.5935 -24.5933 -24.5933 -24.5815 -24.5815 -24.5814 -24.5814 -24.4614 -24.4614 -24.4613 -24.4613 -23.9682 -23.9682 -23.9682 -23.9682 -23.9505 -23.9505 -23.9504 -23.9504 -23.9086 -23.9086 -23.9082 -23.9082 -23.8980 -23.8980 -23.8977 -23.8977 -23.8100 -23.8100 -23.8100 -23.8100 -23.7930 -23.7930 -23.7929 -23.7929 -4.0683 -4.0683 -3.6080 -3.6080 -3.5346 -3.5346 -3.3662 -3.3662 -3.2478 -3.2478 -3.1672 -3.1672 -3.1413 -3.1413 -2.9807 -2.9807 -2.9324 -2.9324 -2.7631 -2.7631 -2.7214 -2.7214 -2.7144 -2.7144 3.9602 3.9602 3.9847 3.9847 4.2459 4.2459 4.2631 4.2631 4.3815 4.3815 4.5154 4.5154 4.5735 4.5735 4.8723 4.8723 5.1320 5.1320 5.2063 5.2063 5.2909 5.2909 5.3271 5.3271 5.4165 5.4165 5.4999 5.4999 6.0881 6.0881 6.2207 6.2207 6.2348 6.2348 6.2512 6.2512 6.3592 6.3592 6.4376 6.4376 6.4604 6.4604 6.6210 6.6210 6.6392 6.6392 6.6467 6.6467 6.7867 6.7867 6.8878 6.8878 7.0575 7.0575 7.1756 7.1756 7.2398 7.2398 7.3321 7.3321 7.4185 7.4185 7.4868 7.4868 7.5601 7.5601 7.8604 7.8604 7.8746 7.8746 8.1063 8.1063 8.2198 8.2198 8.4235 8.4235 8.6112 8.6112 8.7150 8.7150 8.7613 8.7613 8.8247 8.8247 9.0869 9.0869 9.1974 9.1974 9.2498 9.2498 9.6501 9.6501 9.7902 9.7902 10.0577 10.0577 10.0722 10.0722 10.1332 10.1332 10.2159 10.2159 10.2680 10.2680 10.9956 10.9956 11.1171 11.1171 11.1229 11.1229 11.1809 11.1809 11.2251 11.2251 11.2287 11.2287 11.2788 11.2788 11.4139 11.4139 11.5022 11.5022 11.5597 11.5597 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.1731 ( 27652 PWs) bands (ev): -47.8850 -47.8850 -47.8850 -47.8850 -47.8817 -47.8817 -47.8817 -47.8817 -47.7525 -47.7525 -47.7524 -47.7524 -24.5935 -24.5935 -24.5934 -24.5934 -24.5815 -24.5815 -24.5814 -24.5814 -24.4614 -24.4614 -24.4613 -24.4613 -23.9682 -23.9682 -23.9682 -23.9682 -23.9505 -23.9505 -23.9504 -23.9504 -23.9086 -23.9086 -23.9083 -23.9083 -23.8980 -23.8980 -23.8977 -23.8977 -23.8100 -23.8100 -23.8100 -23.8100 -23.7930 -23.7930 -23.7930 -23.7930 -3.9897 -3.9897 -3.8455 -3.8455 -3.3655 -3.3655 -3.3413 -3.3413 -3.2493 -3.2493 -3.2255 -3.2255 -3.0925 -3.0925 -2.9726 -2.9726 -2.8387 -2.8387 -2.8343 -2.8343 -2.7529 -2.7529 -2.7393 -2.7393 3.9607 3.9607 4.0529 4.0529 4.1593 4.1593 4.1803 4.1803 4.4818 4.4818 4.5409 4.5409 4.5794 4.5794 4.7317 4.7317 5.0381 5.0381 5.0626 5.0626 5.4845 5.4845 5.5212 5.5212 5.7346 5.7346 5.7714 5.7714 5.9572 5.9572 6.0278 6.0278 6.1242 6.1242 6.1700 6.1700 6.2604 6.2604 6.3638 6.3638 6.4591 6.4591 6.5411 6.5411 6.6516 6.6516 6.6949 6.6949 6.6993 6.6993 6.8300 6.8300 7.0258 7.0258 7.0762 7.0762 7.2243 7.2243 7.3926 7.3926 7.5013 7.5013 7.6278 7.6278 7.7086 7.7086 7.7520 7.7520 7.8771 7.8771 7.9124 7.9124 8.3001 8.3001 8.4907 8.4907 8.6478 8.6478 8.6835 8.6835 8.7323 8.7323 8.9153 8.9153 9.2649 9.2649 9.2922 9.2922 9.3596 9.3596 9.5612 9.5612 9.6816 9.6816 9.8016 9.8016 10.1104 10.1104 10.1641 10.1641 10.2191 10.2191 10.3081 10.3081 11.0280 11.0280 11.0996 11.0996 11.1096 11.1096 11.1467 11.1467 11.1510 11.1510 11.2501 11.2501 11.2543 11.2543 11.4692 11.4692 11.4717 11.4717 11.6278 11.6278 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8199 0.8199 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1731 ( 27612 PWs) bands (ev): -47.8871 -47.8871 -47.8871 -47.8871 -47.8798 -47.8798 -47.8798 -47.8798 -47.7523 -47.7523 -47.7522 -47.7522 -24.6005 -24.6005 -24.6004 -24.6004 -24.5765 -24.5765 -24.5764 -24.5764 -24.4584 -24.4584 -24.4583 -24.4583 -23.9793 -23.9793 -23.9793 -23.9793 -23.9446 -23.9446 -23.9446 -23.9446 -23.9036 -23.9036 -23.9034 -23.9034 -23.9016 -23.9016 -23.9014 -23.9014 -23.8057 -23.8057 -23.8057 -23.8057 -23.7941 -23.7941 -23.7941 -23.7941 -4.4379 -4.4379 -4.2197 -4.2197 -3.4260 -3.4260 -3.1301 -3.1301 -3.0589 -3.0589 -2.9987 -2.9987 -2.8998 -2.8998 -2.8631 -2.8631 -2.7766 -2.7766 -2.7220 -2.7220 -2.6977 -2.6977 -2.6600 -2.6600 3.7693 3.7693 3.8454 3.8454 4.0703 4.0703 4.3635 4.3635 4.4134 4.4134 4.5250 4.5250 4.6067 4.6067 4.6646 4.6646 4.8033 4.8033 4.9049 4.9049 5.5633 5.5633 5.6255 5.6255 5.7191 5.7191 5.7372 5.7372 5.9546 5.9546 6.0263 6.0263 6.0717 6.0717 6.0967 6.0967 6.1579 6.1579 6.2516 6.2516 6.2856 6.2856 6.4111 6.4111 6.5955 6.5955 6.6139 6.6139 6.6773 6.6773 6.7774 6.7774 6.8619 6.8619 7.0159 7.0159 7.2132 7.2132 7.2496 7.2496 7.4825 7.4825 7.6044 7.6044 7.6440 7.6440 7.9327 7.9327 8.0585 8.0585 8.1669 8.1669 8.5299 8.5299 8.5780 8.5780 8.6932 8.6932 8.7661 8.7661 8.8008 8.8008 8.9142 8.9142 9.2018 9.2018 9.2386 9.2386 9.4258 9.4258 9.5111 9.5111 10.1528 10.1528 10.2908 10.2908 10.3656 10.3656 10.4242 10.4242 10.5729 10.5729 10.6121 10.6121 10.6705 10.6705 10.7229 10.7229 11.0121 11.0121 11.1060 11.1060 11.1883 11.1883 11.2149 11.2149 11.2926 11.2926 11.3816 11.3816 11.4462 11.4463 11.4575 11.4575 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.1731 ( 27652 PWs) bands (ev): -47.8850 -47.8850 -47.8850 -47.8850 -47.8817 -47.8817 -47.8817 -47.8817 -47.7525 -47.7525 -47.7524 -47.7524 -24.5935 -24.5935 -24.5934 -24.5934 -24.5815 -24.5815 -24.5814 -24.5814 -24.4614 -24.4614 -24.4613 -24.4613 -23.9682 -23.9682 -23.9682 -23.9682 -23.9505 -23.9505 -23.9504 -23.9504 -23.9086 -23.9086 -23.9083 -23.9083 -23.8980 -23.8980 -23.8977 -23.8977 -23.8100 -23.8100 -23.8100 -23.8100 -23.7930 -23.7930 -23.7930 -23.7930 -4.0167 -4.0167 -3.7979 -3.7979 -3.4109 -3.4109 -3.3737 -3.3737 -3.1730 -3.1730 -3.1430 -3.1430 -3.0976 -3.0976 -3.0323 -3.0323 -2.9858 -2.9858 -2.8204 -2.8204 -2.6998 -2.6998 -2.6948 -2.6948 3.9291 3.9291 3.9667 3.9667 4.2731 4.2731 4.3329 4.3329 4.3681 4.3681 4.6378 4.6378 4.7023 4.7023 4.7210 4.7210 4.7725 4.7725 4.8782 4.8782 5.5083 5.5083 5.5563 5.5563 5.7103 5.7103 5.7991 5.7991 5.8456 5.8456 6.1649 6.1649 6.2106 6.2106 6.2181 6.2181 6.3645 6.3645 6.4344 6.4344 6.4854 6.4854 6.5788 6.5788 6.6919 6.6919 6.7092 6.7092 6.7299 6.7299 6.8979 6.8979 6.9496 6.9496 6.9915 6.9915 7.1411 7.1411 7.2556 7.2556 7.3768 7.3768 7.5985 7.5985 7.6128 7.6128 7.8847 7.8847 7.9213 7.9213 7.9828 7.9828 8.3619 8.3619 8.4032 8.4032 8.6062 8.6062 8.6568 8.6568 8.7431 8.7431 8.8145 8.8145 9.2352 9.2352 9.3096 9.3096 9.3623 9.3623 9.6769 9.6769 9.8807 9.8807 9.9492 9.9492 9.9646 9.9646 10.1307 10.1307 10.1406 10.1406 10.2680 10.2680 10.9990 10.9990 11.0727 11.0727 11.1225 11.1225 11.1681 11.1681 11.1789 11.1789 11.2310 11.2310 11.2652 11.2652 11.4065 11.4065 11.4826 11.4826 11.5355 11.5355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8651 0.8651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.7022 ev ! total energy = -1146.24552494 Ry Harris-Foulkes estimate = -1146.24552495 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -423.07382054 Ry hartree contribution = 292.58525058 Ry xc contribution = -231.02184475 Ry ewald contribution = -784.73459135 Ry smearing contrib. (-TS) = -0.00051888 Ry convergence has been achieved in 19 iterations Writing output data file Ti3NiS6.save init_run : 6.88s CPU 7.01s WALL ( 1 calls) electrons : 449.91s CPU 452.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.73s CPU 5.78s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 396.93s CPU 398.95s WALL ( 19 calls) sum_band : 47.93s CPU 48.28s WALL ( 19 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 20 calls) v_h : 0.01s CPU 0.02s WALL ( 20 calls) v_xc : 0.19s CPU 0.19s WALL ( 20 calls) newd : 4.87s CPU 4.89s WALL ( 20 calls) mix_rho : 0.17s CPU 0.18s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.05s WALL ( 390 calls) cegterg : 381.52s CPU 383.44s WALL ( 190 calls) Called by sum_band: sum_band:bec : 3.54s CPU 3.53s WALL ( 190 calls) addusdens : 1.67s CPU 1.68s WALL ( 19 calls) Called by *egterg: h_psi : 228.41s CPU 230.17s WALL ( 1012 calls) s_psi : 26.60s CPU 26.59s WALL ( 1012 calls) g_psi : 0.39s CPU 0.35s WALL ( 812 calls) cdiaghg : 82.91s CPU 83.09s WALL ( 1002 calls) cegterg:over : 18.40s CPU 18.40s WALL ( 812 calls) cegterg:upda : 13.53s CPU 13.49s WALL ( 812 calls) cegterg:last : 6.75s CPU 6.80s WALL ( 210 calls) cdiaghg:chol : 3.33s CPU 3.29s WALL ( 1002 calls) cdiaghg:inve : 2.75s CPU 2.78s WALL ( 1002 calls) cdiaghg:para : 6.05s CPU 6.13s WALL ( 2004 calls) Called by h_psi: h_psi:vloc : 175.15s CPU 176.79s WALL ( 1012 calls) h_psi:vnl : 52.46s CPU 52.51s WALL ( 1012 calls) add_vuspsi : 27.35s CPU 27.25s WALL ( 1012 calls) General routines calbec : 34.19s CPU 34.34s WALL ( 1202 calls) fft : 0.42s CPU 0.37s WALL ( 376 calls) fftw : 200.85s CPU 202.99s WALL ( 483172 calls) Parallel routines fft_scatter : 128.01s CPU 129.15s WALL ( 483548 calls) PWSCF : 7m49.50s CPU 7m54.71s WALL This run was terminated on: 8:10:40 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=