Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 25 7 1027 1027 157 Max 26 26 8 1034 1034 166 Sum 913 913 253 37093 37093 5733 bravais-lattice index = 14 lattice parameter (alat) = 6.4194 a.u. unit-cell volume = 383.8016 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 6.419399 celldm(2)= 1.000000 celldm(3)= 1.675302 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 1.675302 ) 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 0.596907 ) 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 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) Ti 12.00 47.86700 Ti( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1492268), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2984537), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1492268), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2984537), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1492268), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2984537), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1492268), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2984537), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1492268), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2984537), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1492268), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2984537), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1492268), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2984537), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1492268), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2984537), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1492268), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2984537), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1492268), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2984537), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1492268), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1492268), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1492268), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1492268), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1492268), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 37093 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 288, 32) NL pseudopotentials 0.22 Mb ( 144, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1029) G-vector shells 0.00 Mb ( 475) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 288, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 23.88800, renormalised to 24.00000 Starting wfc are 16 randomized atomic wfcs + 16 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 21.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 total cpu time spent up to now is 8.9 secs total energy = -157.29263235 Ry Harris-Foulkes estimate = -157.58741966 Ry estimated scf accuracy < 0.38389701 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 5.6 total cpu time spent up to now is 12.3 secs total energy = -156.21778313 Ry Harris-Foulkes estimate = -158.34680919 Ry estimated scf accuracy < 12.23935349 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.5 total cpu time spent up to now is 14.8 secs total energy = -157.52528360 Ry Harris-Foulkes estimate = -157.55935105 Ry estimated scf accuracy < 0.20008790 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.4 secs total energy = -157.52591576 Ry Harris-Foulkes estimate = -157.53526782 Ry estimated scf accuracy < 0.06104604 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.2 total cpu time spent up to now is 18.2 secs total energy = -157.52637019 Ry Harris-Foulkes estimate = -157.52910207 Ry estimated scf accuracy < 0.01419675 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-05, avg # of iterations = 2.8 total cpu time spent up to now is 20.2 secs total energy = -157.52830697 Ry Harris-Foulkes estimate = -157.52844451 Ry estimated scf accuracy < 0.00037963 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 4.1 total cpu time spent up to now is 22.8 secs total energy = -157.52847956 Ry Harris-Foulkes estimate = -157.52852095 Ry estimated scf accuracy < 0.00021732 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 1.1 total cpu time spent up to now is 24.4 secs total energy = -157.52848344 Ry Harris-Foulkes estimate = -157.52849140 Ry estimated scf accuracy < 0.00004120 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.3 total cpu time spent up to now is 26.3 secs total energy = -157.52848896 Ry Harris-Foulkes estimate = -157.52848911 Ry estimated scf accuracy < 0.00000049 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 4.1 total cpu time spent up to now is 28.7 secs total energy = -157.52848918 Ry Harris-Foulkes estimate = -157.52848928 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.6 secs total energy = -157.52848919 Ry Harris-Foulkes estimate = -157.52848921 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4597 PWs) bands (ev): -49.6484 -49.6484 -26.2810 -26.2810 -25.6384 -25.6384 -25.6058 -25.6058 -5.8174 -5.8174 -4.1124 -4.1124 2.5972 2.5972 5.1987 5.1987 5.2246 5.2246 7.9314 7.9314 8.0705 8.0705 8.1231 8.1231 8.4974 8.4974 8.4996 8.4996 8.9015 8.9015 11.4762 11.4762 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 0.9992 0.9992 0.0439 0.0439 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1492 ( 4627 PWs) bands (ev): -49.6484 -49.6484 -26.2810 -26.2810 -25.6385 -25.6385 -25.6058 -25.6058 -5.6693 -5.6693 -4.3736 -4.3736 3.1696 3.1696 5.2207 5.2207 5.2462 5.2462 6.7865 6.7865 7.9580 7.9580 8.0321 8.0321 8.4896 8.4896 8.4911 8.4911 9.3404 9.3404 11.6259 11.6260 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 0.9945 0.9945 0.4366 0.4366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2985 ( 4590 PWs) bands (ev): -49.6484 -49.6484 -26.2810 -26.2810 -25.6385 -25.6385 -25.6058 -25.6058 -5.4397 -5.4397 -4.7080 -4.7080 4.1261 4.1261 5.2435 5.2435 5.2685 5.2685 5.5201 5.5201 7.8719 7.8719 7.9460 7.9460 8.4799 8.4799 8.4811 8.4811 9.5122 9.5122 11.7770 11.7770 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 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4614 PWs) bands (ev): -49.6466 -49.6466 -26.2871 -26.2871 -25.6413 -25.6413 -25.6173 -25.6173 -5.6321 -5.6321 -4.0732 -4.0732 2.8267 2.8267 4.8875 4.8875 5.2751 5.2751 6.8068 6.8068 7.4046 7.4046 7.9024 7.9024 8.6240 8.6240 9.0975 9.0975 9.2179 9.2179 11.2181 11.2181 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1492 ( 4620 PWs) bands (ev): -49.6466 -49.6466 -26.2871 -26.2871 -25.6414 -25.6414 -25.6173 -25.6173 -5.4865 -5.4865 -4.3157 -4.3157 3.3363 3.3363 4.8361 4.8361 5.3221 5.3221 6.7577 6.7577 7.0660 7.0660 7.2787 7.2787 8.6663 8.6663 9.0729 9.0729 9.5693 9.5693 11.1160 11.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2985 ( 4632 PWs) bands (ev): -49.6466 -49.6466 -26.2872 -26.2872 -25.6414 -25.6414 -25.6173 -25.6173 -5.2619 -5.2619 -4.6282 -4.6282 4.2884 4.2884 4.4376 4.4376 5.3099 5.3099 6.2705 6.2705 6.6992 6.6992 7.3076 7.3076 8.6550 8.6550 9.0793 9.0793 9.8596 9.8596 11.1745 11.1745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4638 PWs) bands (ev): -49.6421 -49.6421 -26.3031 -26.3031 -25.6616 -25.6616 -25.6304 -25.6304 -5.1312 -5.1312 -3.9831 -3.9831 3.4562 3.4562 4.2975 4.2975 5.0629 5.0629 5.3847 5.3847 6.7578 6.7578 7.1932 7.1932 8.4405 8.4405 9.4697 9.4697 9.6267 9.6267 11.4209 11.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1492 ( 4635 PWs) bands (ev): -49.6421 -49.6421 -26.3031 -26.3031 -25.6616 -25.6616 -25.6304 -25.6304 -4.9868 -4.9868 -4.1883 -4.1883 3.6482 3.6482 4.4079 4.4079 5.2163 5.2163 5.4338 5.4338 6.6287 6.6287 6.6730 6.6730 8.4965 8.4965 9.4860 9.4860 9.6147 9.6147 11.4313 11.4313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2985 ( 4634 PWs) bands (ev): -49.6421 -49.6421 -26.3031 -26.3031 -25.6616 -25.6616 -25.6304 -25.6304 -4.7983 -4.7983 -4.4160 -4.4160 3.7029 3.7029 4.4034 4.4034 5.3269 5.3269 5.3609 5.3609 6.6239 6.6239 6.7964 6.7964 8.4314 8.4314 9.5495 9.5495 9.9807 9.9807 10.9396 10.9396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4644 PWs) bands (ev): -49.6376 -49.6376 -26.3206 -26.3206 -25.6909 -25.6909 -25.6324 -25.6324 -4.5003 -4.5003 -3.9236 -3.9236 3.2737 3.2737 4.2638 4.2638 4.3784 4.3784 5.3870 5.3870 6.1095 6.1095 6.4657 6.4657 8.2711 8.2711 9.5415 9.5415 9.9167 9.9167 11.7199 11.7199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1492 ( 4646 PWs) bands (ev): -49.6376 -49.6376 -26.3206 -26.3206 -25.6909 -25.6909 -25.6324 -25.6324 -4.3488 -4.3488 -4.0958 -4.0958 3.2145 3.2145 3.9510 3.9510 5.1720 5.1720 5.3587 5.3587 5.7411 5.7411 6.5045 6.5045 8.2805 8.2805 9.5713 9.5713 9.8023 9.8023 11.6468 11.6468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2985 ( 4634 PWs) bands (ev): -49.6376 -49.6376 -26.3206 -26.3206 -25.6909 -25.6909 -25.6324 -25.6324 -4.3457 -4.3457 -4.0857 -4.0857 3.0764 3.0764 3.6057 3.6057 5.2439 5.2439 5.3065 5.3065 6.5430 6.5430 6.7111 6.7111 8.1063 8.1063 9.5945 9.5945 9.9274 9.9274 11.3553 11.3553 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 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4646 PWs) bands (ev): -49.6357 -49.6357 -26.3283 -26.3283 -25.7031 -25.7031 -25.6325 -25.6325 -4.0763 -4.0763 -4.0170 -4.0170 2.7103 2.7103 4.2351 4.2351 5.0540 5.0540 5.3224 5.3224 5.3467 5.3467 6.4122 6.4122 8.2036 8.2036 9.5563 9.5563 9.9696 9.9696 11.7348 11.7348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1492 ( 4634 PWs) bands (ev): -49.6357 -49.6357 -26.3283 -26.3283 -25.7031 -25.7031 -25.6325 -25.6325 -4.1705 -4.1705 -3.9060 -3.9060 2.6568 2.6568 3.7738 3.7738 5.0642 5.0642 5.2476 5.2476 6.0889 6.0889 6.5867 6.5867 8.1138 8.1138 9.5543 9.5543 9.9549 9.9549 11.6281 11.6281 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2985 ( 4656 PWs) bands (ev): -49.6357 -49.6357 -26.3283 -26.3283 -25.7031 -25.7031 -25.6325 -25.6325 -4.2153 -4.2153 -3.8442 -3.8442 2.6108 2.6108 3.4707 3.4707 5.1413 5.1413 5.1761 5.1761 6.6936 6.6936 6.7696 6.7696 7.9261 7.9261 9.5518 9.5518 9.9381 9.9381 11.3977 11.3977 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4623 PWs) bands (ev): -49.6434 -49.6434 -26.2981 -26.2981 -25.6525 -25.6525 -25.6300 -25.6300 -5.2881 -5.2881 -4.0077 -4.0077 3.2604 3.2604 4.5021 4.5021 5.2386 5.2386 5.7409 5.7409 6.5271 6.5271 7.5332 7.5332 8.6913 8.6913 9.3580 9.3580 9.5771 9.5771 11.0894 11.0894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1492 ( 4633 PWs) bands (ev): -49.6434 -49.6434 -26.2982 -26.2982 -25.6526 -25.6526 -25.6300 -25.6300 -5.1567 -5.1567 -4.2036 -4.2036 3.5374 3.5374 4.5655 4.5655 5.1731 5.1731 5.7584 5.7584 6.5254 6.5254 7.1353 7.1353 8.7876 8.7876 9.2477 9.2477 9.8350 9.8350 11.1622 11.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2985 ( 4634 PWs) bands (ev): -49.6434 -49.6434 -26.2982 -26.2982 -25.6526 -25.6526 -25.6300 -25.6300 -4.9378 -4.9378 -4.4844 -4.4844 3.8992 3.8992 4.4792 4.4792 5.2201 5.2201 5.8989 5.8989 6.4517 6.4517 6.6537 6.6537 8.8558 8.8558 9.2337 9.2337 10.0843 10.0843 10.9148 10.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4637 PWs) bands (ev): -49.6389 -49.6389 -26.3148 -26.3148 -25.6790 -25.6790 -25.6359 -25.6359 -4.7161 -4.7161 -3.9248 -3.9248 3.8999 3.8999 4.0519 4.0519 4.3617 4.3617 5.2877 5.2877 5.9270 5.9270 6.7050 6.7050 8.6848 8.6848 9.5635 9.5635 9.8342 9.8342 10.9857 10.9857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1492 ( 4640 PWs) bands (ev): -49.6389 -49.6389 -26.3148 -26.3148 -25.6790 -25.6790 -25.6359 -25.6359 -4.5892 -4.5892 -4.0813 -4.0813 3.6029 3.6029 4.1252 4.1252 4.8723 4.8723 5.4016 5.4016 5.8675 5.8675 6.3980 6.3980 8.8196 8.8196 9.3513 9.3513 9.8343 9.8343 11.1597 11.1597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2985 ( 4632 PWs) bands (ev): -49.6389 -49.6389 -26.3148 -26.3148 -25.6790 -25.6790 -25.6359 -25.6359 -4.4392 -4.4392 -4.2431 -4.2431 3.4547 3.4547 3.8946 3.8946 5.3081 5.3081 5.3674 5.3674 6.0222 6.0222 6.5484 6.5484 8.6981 8.6981 9.3982 9.3982 9.9267 9.9267 11.0813 11.0814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4649 PWs) bands (ev): -49.6357 -49.6357 -26.3273 -26.3273 -25.6993 -25.6993 -25.6375 -25.6375 -4.1734 -4.1734 -3.9237 -3.9237 3.0149 3.0149 4.1417 4.1417 4.8402 4.8402 5.1745 5.1745 5.6677 5.6677 5.8501 5.8501 8.7183 8.7183 9.5758 9.5758 9.9089 9.9089 11.2762 11.2762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1492 ( 4634 PWs) bands (ev): -49.6357 -49.6357 -26.3273 -26.3273 -25.6993 -25.6993 -25.6375 -25.6375 -4.0574 -4.0574 -4.0391 -4.0391 2.9835 2.9835 3.8262 3.8262 5.1100 5.1100 5.2509 5.2509 5.7198 5.7198 5.9481 5.9481 8.6856 8.6856 9.5196 9.5196 9.8404 9.8404 11.2759 11.2759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2985 ( 4644 PWs) bands (ev): -49.6357 -49.6357 -26.3273 -26.3273 -25.6993 -25.6993 -25.6375 -25.6375 -4.1703 -4.1703 -3.9091 -3.9091 2.9062 2.9062 3.5174 3.5174 5.0458 5.0458 5.2706 5.2706 6.0310 6.0310 6.4569 6.4569 8.4472 8.4472 9.5711 9.5711 9.8329 9.8329 11.1889 11.1889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4655 PWs) bands (ev): -49.6357 -49.6357 -26.3262 -26.3262 -25.6947 -25.6947 -25.6432 -25.6432 -4.2243 -4.2243 -3.8765 -3.8765 3.5860 3.5860 3.9370 3.9370 4.6829 4.6829 4.7841 4.7841 5.3419 5.3419 6.1513 6.1513 9.0300 9.0300 9.7351 9.7351 9.7843 9.7843 10.7698 10.7698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1492 ( 4641 PWs) bands (ev): -49.6357 -49.6357 -26.3262 -26.3262 -25.6947 -25.6947 -25.6433 -25.6433 -4.1734 -4.1734 -3.9264 -3.9264 3.5092 3.5092 3.6297 3.6297 4.7820 4.7820 5.1814 5.1814 5.3841 5.3841 6.1376 6.1376 9.0140 9.0140 9.5374 9.5374 9.7563 9.7563 10.9201 10.9201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2985 ( 4652 PWs) bands (ev): -49.6357 -49.6357 -26.3262 -26.3262 -25.6947 -25.6947 -25.6433 -25.6433 -4.0633 -4.0633 -4.0355 -4.0355 3.4291 3.4291 3.4500 3.4500 4.9547 4.9547 5.1336 5.1336 5.7027 5.7027 6.1058 6.1058 9.0340 9.0340 9.2944 9.2944 9.7572 9.7572 11.1354 11.1354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4653 PWs) bands (ev): -49.6344 -49.6344 -26.3309 -26.3309 -25.7013 -25.7013 -25.6463 -25.6463 -3.9362 -3.9362 -3.9135 -3.9135 3.3279 3.3279 3.9292 3.9292 4.3322 4.3322 5.1883 5.1883 5.3480 5.3480 5.6956 5.6956 9.1422 9.1422 9.7175 9.7175 9.8370 9.8370 10.9436 10.9436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1492 ( 4641 PWs) bands (ev): -49.6344 -49.6344 -26.3309 -26.3309 -25.7013 -25.7013 -25.6464 -25.6464 -3.9652 -3.9652 -3.8789 -3.8789 3.3088 3.3088 3.7317 3.7317 4.3459 4.3459 5.2240 5.2240 5.5156 5.5156 5.7745 5.7745 9.0725 9.0725 9.6049 9.6049 9.7241 9.7241 11.1057 11.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2985 ( 4652 PWs) bands (ev): -49.6344 -49.6344 -26.3309 -26.3309 -25.7013 -25.7013 -25.6464 -25.6464 -3.9793 -3.9793 -3.8592 -3.8592 3.2792 3.2792 3.5704 3.5704 4.5122 4.5122 4.9548 4.9548 5.6963 5.6963 5.9784 5.9784 8.9823 8.9823 9.5629 9.5629 9.5899 9.5899 11.3500 11.3500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1492 ( 4620 PWs) bands (ev): -49.6466 -49.6466 -26.2871 -26.2871 -25.6414 -25.6414 -25.6173 -25.6173 -5.4911 -5.4911 -4.3080 -4.3080 3.3134 3.3134 4.8726 4.8726 5.2640 5.2640 6.6033 6.6033 7.1525 7.1525 7.4389 7.4389 8.6410 8.6410 9.1087 9.1087 9.6616 9.6616 11.2553 11.2553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1492 ( 4635 PWs) bands (ev): -49.6421 -49.6421 -26.3031 -26.3031 -25.6616 -25.6616 -25.6304 -25.6304 -5.0275 -5.0275 -4.1275 -4.1275 3.4760 3.4760 4.5303 4.5303 4.8857 4.8857 5.3164 5.3164 6.8867 6.8867 7.3259 7.3259 8.3215 8.3215 9.5362 9.5362 10.0211 10.0211 10.9152 10.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1492 ( 4646 PWs) bands (ev): -49.6376 -49.6376 -26.3206 -26.3206 -25.6909 -25.6909 -25.6324 -25.6324 -4.4962 -4.4962 -3.9143 -3.9143 3.0802 3.0802 3.7376 3.7376 4.8720 4.8720 5.2702 5.2702 6.6646 6.6646 6.8149 6.8149 8.0896 8.0896 9.5588 9.5588 10.0699 10.0699 11.3396 11.3396 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 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1492 ( 4640 PWs) bands (ev): -49.6389 -49.6389 -26.3148 -26.3148 -25.6790 -25.6790 -25.6359 -25.6359 -4.6444 -4.6444 -4.0083 -4.0083 3.4982 3.4982 4.0081 4.0081 4.8244 4.8244 5.2423 5.2423 6.0905 6.0905 6.9166 6.9166 8.5559 8.5559 9.5545 9.5545 9.9985 9.9985 10.8209 10.8209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1492 ( 4634 PWs) bands (ev): -49.6357 -49.6357 -26.3273 -26.3273 -25.6993 -25.6993 -25.6375 -25.6375 -4.2206 -4.2206 -3.8592 -3.8592 2.9242 2.9242 3.7139 3.7139 4.9655 4.9655 5.1968 5.1968 5.8955 5.8955 6.3539 6.3539 8.5198 8.5198 9.6161 9.6161 9.9139 9.9139 11.1184 11.1184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0286 ev ! total energy = -157.52848920 Ry Harris-Foulkes estimate = -157.52848920 Ry estimated scf accuracy < 9.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -76.51783243 Ry hartree contribution = 45.80495720 Ry xc contribution = -24.50065488 Ry ewald contribution = -102.31494150 Ry smearing contrib. (-TS) = -0.00001760 Ry convergence has been achieved in 12 iterations Writing output data file TiS2.save init_run : 0.60s CPU 3.51s WALL ( 1 calls) electrons : 27.42s CPU 27.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.55s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.26s CPU 23.73s WALL ( 12 calls) sum_band : 3.63s CPU 3.65s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.03s WALL ( 13 calls) newd : 0.50s CPU 0.51s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 875 calls) cegterg : 21.62s CPU 21.95s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.85s WALL ( 420 calls) addusdens : 0.18s CPU 0.18s WALL ( 12 calls) Called by *egterg: h_psi : 13.90s CPU 14.40s WALL ( 1886 calls) s_psi : 0.52s CPU 0.55s WALL ( 1886 calls) g_psi : 0.05s CPU 0.04s WALL ( 1431 calls) cdiaghg : 5.56s CPU 5.52s WALL ( 1851 calls) cegterg:over : 0.62s CPU 0.59s WALL ( 1431 calls) cegterg:upda : 0.59s CPU 0.53s WALL ( 1431 calls) cegterg:last : 0.24s CPU 0.25s WALL ( 464 calls) cdiaghg:chol : 0.33s CPU 0.32s WALL ( 1851 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1851 calls) cdiaghg:para : 0.27s CPU 0.35s WALL ( 3702 calls) Called by h_psi: h_psi:vloc : 12.24s CPU 12.65s WALL ( 1886 calls) h_psi:vnl : 1.61s CPU 1.70s WALL ( 1886 calls) add_vuspsi : 0.83s CPU 0.88s WALL ( 1886 calls) General routines calbec : 1.00s CPU 1.04s WALL ( 2306 calls) fft : 0.05s CPU 0.04s WALL ( 243 calls) fftw : 13.77s CPU 14.12s WALL ( 179196 calls) Parallel routines fft_scatter : 5.26s CPU 5.50s WALL ( 179439 calls) PWSCF : 29.88s CPU 34.22s WALL This run was terminated on: 21:11:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=