Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:33 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 27 27 8 1165 1165 175 Max 28 28 10 1170 1170 184 Sum 1003 1003 295 42045 42045 6471 bravais-lattice index = 14 lattice parameter (alat) = 6.7293 a.u. unit-cell volume = 435.3905 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 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)= 6.729314 celldm(2)= 1.000000 celldm(3)= 1.649817 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 1.649817 ) 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 0.606128 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cl 7.00 35.45300 Cl( 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 0.1515319), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3030638), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1515319), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3030638), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1515319), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3030638), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1515319), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3030638), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1515319), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3030638), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1515319), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3030638), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1515319), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3030638), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1515319), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3030638), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1515319), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3030638), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1515319), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3030638), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1515319), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1515319), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1515319), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1515319), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1515319), 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: 42045 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 304, 34) NL pseudopotentials 0.24 Mb ( 152, 102) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1170) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 304, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.11 Mb ( 102, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 25.88805, renormalised to 26.00000 Starting wfc are 16 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 6.3 total cpu time spent up to now is 10.3 secs total energy = -184.87200027 Ry Harris-Foulkes estimate = -184.88718418 Ry estimated scf accuracy < 0.03357937 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.1 secs total energy = -184.87661088 Ry Harris-Foulkes estimate = -184.88546651 Ry estimated scf accuracy < 0.01613268 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-05, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -184.87992964 Ry Harris-Foulkes estimate = -184.88256212 Ry estimated scf accuracy < 0.00577153 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 3.0 total cpu time spent up to now is 18.0 secs total energy = -184.88130186 Ry Harris-Foulkes estimate = -184.88172944 Ry estimated scf accuracy < 0.00126281 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 2.2 total cpu time spent up to now is 20.2 secs total energy = -184.88151313 Ry Harris-Foulkes estimate = -184.88152304 Ry estimated scf accuracy < 0.00002720 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.6 total cpu time spent up to now is 22.6 secs total energy = -184.88152082 Ry Harris-Foulkes estimate = -184.88152053 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.1 total cpu time spent up to now is 25.1 secs total energy = -184.88152094 Ry Harris-Foulkes estimate = -184.88152095 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-10, avg # of iterations = 2.1 total cpu time spent up to now is 27.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5275 PWs) bands (ev): -49.8712 -49.8712 -26.5601 -26.5601 -25.9087 -25.9087 -25.9035 -25.9035 -9.8796 -9.8796 -9.0948 -9.0948 0.6011 0.6011 2.6527 2.6527 2.7201 2.7201 3.7559 3.7559 3.8959 3.8959 3.9014 3.9014 7.9529 7.9529 7.9563 7.9563 8.1097 8.1097 9.3567 9.3567 9.3706 9.3706 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 0.3617 0.3617 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1515 ( 5270 PWs) bands (ev): -49.8712 -49.8712 -26.5601 -26.5601 -25.9087 -25.9087 -25.9035 -25.9035 -9.7978 -9.7978 -9.1986 -9.1986 0.9401 0.9401 2.6848 2.6848 2.7522 2.7522 3.2608 3.2608 3.7604 3.7604 3.8476 3.8476 7.9434 7.9434 7.9475 7.9475 8.1686 8.1686 9.4258 9.4258 9.4410 9.4410 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3031 ( 5288 PWs) bands (ev): -49.8712 -49.8712 -26.5601 -26.5601 -25.9087 -25.9087 -25.9035 -25.9035 -9.6715 -9.6715 -9.3466 -9.3466 1.5356 1.5356 2.4673 2.4673 2.7207 2.7207 2.7873 2.7873 3.6996 3.6996 3.7911 3.7911 7.9339 7.9339 7.9383 7.9383 8.2014 8.2014 9.4962 9.4962 9.5128 9.5128 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5277 PWs) bands (ev): -49.8702 -49.8702 -26.5642 -26.5642 -25.9137 -25.9137 -25.9073 -25.9073 -9.7849 -9.7849 -9.0790 -9.0790 0.7601 0.7601 2.4292 2.4292 2.6930 2.6930 3.2623 3.2623 3.6827 3.6827 3.8119 3.8119 7.8679 7.8679 8.1257 8.1257 8.2164 8.2164 9.3526 9.3526 9.3951 9.3951 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 0.1489 0.1489 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1515 ( 5288 PWs) bands (ev): -49.8702 -49.8702 -26.5642 -26.5642 -25.9137 -25.9137 -25.9073 -25.9073 -9.7066 -9.7066 -9.1756 -9.1756 1.0561 1.0561 2.3671 2.3671 2.7544 2.7544 3.1319 3.1319 3.5285 3.5285 3.6177 3.6177 7.8542 7.8542 8.1277 8.1277 8.2746 8.2746 9.3049 9.3049 9.5006 9.5006 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 0.1312 0.1312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3031 ( 5268 PWs) bands (ev): -49.8702 -49.8702 -26.5642 -26.5642 -25.9137 -25.9137 -25.9074 -25.9074 -9.5863 -9.5863 -9.3132 -9.3132 1.5936 1.5936 2.0022 2.0022 2.7461 2.7461 3.0579 3.0579 3.3035 3.3035 3.6104 3.6104 7.8560 7.8560 8.1181 8.1181 8.3493 8.3493 9.2880 9.2880 9.4891 9.4891 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 0.2336 0.2336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5281 PWs) bands (ev): -49.8677 -49.8677 -26.5746 -26.5746 -25.9349 -25.9349 -25.9068 -25.9068 -9.5418 -9.5418 -9.0437 -9.0437 1.1780 1.1780 1.9251 1.9251 2.2180 2.2180 2.6960 2.6960 3.3397 3.3397 3.4926 3.4926 7.5992 7.5992 8.4745 8.4745 8.5310 8.5310 9.5281 9.5281 9.5599 9.5599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1515 ( 5272 PWs) bands (ev): -49.8677 -49.8677 -26.5746 -26.5746 -25.9349 -25.9349 -25.9069 -25.9069 -9.4691 -9.4691 -9.1269 -9.1269 1.3098 1.3098 1.8134 1.8134 2.4174 2.4174 2.7749 2.7749 3.2063 3.2063 3.2735 3.2735 7.5894 7.5894 8.4847 8.4847 8.5248 8.5248 9.5630 9.5630 9.5941 9.5941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3031 ( 5254 PWs) bands (ev): -49.8677 -49.8677 -26.5746 -26.5746 -25.9349 -25.9349 -25.9069 -25.9069 -9.3771 -9.3771 -9.2255 -9.2255 1.4756 1.4756 1.5239 1.5239 2.6561 2.6561 2.7159 2.7159 3.1531 3.1531 3.3431 3.3431 7.5911 7.5911 8.4897 8.4897 8.6139 8.6139 9.3259 9.3259 9.5058 9.5058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5260 PWs) bands (ev): -49.8653 -49.8653 -26.5856 -26.5856 -25.9557 -25.9557 -25.9058 -25.9058 -9.2636 -9.2636 -9.0244 -9.0244 1.0699 1.0699 1.7131 1.7131 1.8721 1.8721 2.7090 2.7090 2.9515 2.9515 3.0575 3.0575 7.3378 7.3378 8.7813 8.7813 8.8912 8.8912 9.7186 9.7186 9.8973 9.8973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1515 ( 5256 PWs) bands (ev): -49.8653 -49.8653 -26.5856 -26.5856 -25.9557 -25.9557 -25.9058 -25.9058 -9.1951 -9.1951 -9.0959 -9.0959 1.0495 1.0495 1.4089 1.4089 2.4344 2.4344 2.7082 2.7082 2.7808 2.7808 3.0274 3.0274 7.3343 7.3343 8.7909 8.7909 8.8563 8.8563 9.6987 9.6987 10.0484 10.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3031 ( 5248 PWs) bands (ev): -49.8653 -49.8653 -26.5856 -26.5856 -25.9557 -25.9557 -25.9059 -25.9059 -9.1978 -9.1978 -9.0909 -9.0909 0.9335 0.9335 1.2330 1.2330 2.5543 2.5543 2.6284 2.6284 3.0618 3.0618 3.1811 3.1811 7.3334 7.3334 8.7927 8.7927 8.8744 8.8744 9.5882 9.5882 9.8202 9.8202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5234 PWs) bands (ev): -49.8643 -49.8643 -26.5904 -26.5904 -25.9641 -25.9641 -25.9053 -25.9053 -9.0792 -9.0792 -9.0790 -9.0790 0.7372 0.7372 1.6349 1.6349 2.3287 2.3287 2.4855 2.4855 2.7360 2.7360 2.9091 2.9091 7.2331 7.2331 8.9086 8.9086 9.0484 9.0484 9.8059 9.8059 10.0606 10.0606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1515 ( 5252 PWs) bands (ev): -49.8643 -49.8643 -26.5904 -26.5904 -25.9641 -25.9641 -25.9054 -25.9054 -9.1294 -9.1294 -9.0262 -9.0262 0.6894 0.6894 1.3625 1.3625 2.3852 2.3852 2.6213 2.6213 2.8613 2.8613 3.0444 3.0444 7.2326 7.2326 8.9074 8.9074 9.0463 9.0463 9.7202 9.7202 10.1161 10.1161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3031 ( 5260 PWs) bands (ev): -49.8643 -49.8643 -26.5904 -26.5904 -25.9641 -25.9641 -25.9054 -25.9054 -9.1495 -9.1495 -9.0034 -9.0034 0.6607 0.6607 1.1464 1.1464 2.4993 2.4993 2.5737 2.5737 3.0645 3.0645 3.1547 3.1547 7.2309 7.2309 8.9059 8.9059 9.0438 9.0438 9.6385 9.6385 10.1519 10.1519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5275 PWs) bands (ev): -49.8684 -49.8684 -26.5714 -26.5714 -25.9281 -25.9281 -25.9077 -25.9077 -9.6159 -9.6159 -9.0530 -9.0530 1.0520 1.0520 2.1210 2.1210 2.5003 2.5003 2.6575 2.6575 3.3274 3.3274 3.6517 3.6517 7.9606 7.9606 7.9961 7.9961 8.5741 8.5741 9.3371 9.3371 9.5765 9.5765 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1515 ( 5277 PWs) bands (ev): -49.8684 -49.8684 -26.5714 -26.5714 -25.9281 -25.9281 -25.9077 -25.9077 -9.5492 -9.5492 -9.1310 -9.1310 1.2146 1.2146 2.0223 2.0223 2.5011 2.5011 2.7405 2.7405 3.3236 3.3236 3.4723 3.4723 7.9317 7.9317 8.0314 8.0314 8.6149 8.6149 9.3862 9.3862 9.4226 9.4226 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3031 ( 5256 PWs) bands (ev): -49.8684 -49.8684 -26.5714 -26.5714 -25.9281 -25.9281 -25.9077 -25.9077 -9.4375 -9.4375 -9.2539 -9.2539 1.5934 1.5934 1.6320 1.6320 2.6511 2.6511 2.8909 2.8909 3.1648 3.1648 3.3058 3.3058 7.9108 7.9108 8.0581 8.0581 8.6674 8.6674 9.2687 9.2687 9.4453 9.4453 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 0.9617 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5260 PWs) bands (ev): -49.8660 -49.8660 -26.5821 -26.5821 -25.9482 -25.9482 -25.9079 -25.9079 -9.3554 -9.3554 -9.0222 -9.0222 1.4072 1.4072 1.6926 1.6926 1.8616 1.8616 2.5463 2.5463 2.9103 2.9103 3.2749 3.2749 7.7288 7.7288 8.3406 8.3406 8.9128 8.9128 9.4011 9.4011 9.9062 9.9062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1515 ( 5257 PWs) bands (ev): -49.8660 -49.8660 -26.5821 -26.5821 -25.9482 -25.9482 -25.9079 -25.9079 -9.2963 -9.2963 -9.0860 -9.0860 1.3715 1.3715 1.4472 1.4472 2.2969 2.2969 2.6242 2.6242 2.8723 2.8723 3.1056 3.1056 7.7333 7.7333 8.3039 8.3039 8.9112 8.9112 9.4961 9.4961 9.8481 9.8481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3031 ( 5266 PWs) bands (ev): -49.8660 -49.8660 -26.5821 -26.5821 -25.9482 -25.9482 -25.9079 -25.9079 -9.2284 -9.2284 -9.1555 -9.1555 1.2403 1.2403 1.3396 1.3396 2.5676 2.5676 2.6471 2.6471 2.9221 2.9221 3.1158 3.1158 7.7014 7.7014 8.3342 8.3342 8.9181 8.9181 9.5043 9.5043 9.6201 9.6201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5241 PWs) bands (ev): -49.8643 -49.8643 -26.5899 -26.5899 -25.9622 -25.9622 -25.9078 -25.9078 -9.1309 -9.1309 -9.0278 -9.0278 0.9293 0.9293 1.6660 1.6660 2.1396 2.1396 2.5165 2.5165 2.6200 2.6200 2.8232 2.8232 7.5615 7.5615 8.7300 8.7300 8.9866 8.9866 9.6165 9.6165 10.0033 10.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1515 ( 5255 PWs) bands (ev): -49.8643 -49.8643 -26.5899 -26.5899 -25.9621 -25.9621 -25.9078 -25.9078 -9.0832 -9.0832 -9.0753 -9.0753 0.9058 0.9058 1.4018 1.4018 2.4122 2.4122 2.5777 2.5777 2.6540 2.6540 2.8147 2.8147 7.5481 7.5481 8.7097 8.7097 8.9869 8.9869 9.6270 9.6270 10.1189 10.1189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3031 ( 5246 PWs) bands (ev): -49.8643 -49.8643 -26.5899 -26.5899 -25.9621 -25.9621 -25.9078 -25.9078 -9.1298 -9.1298 -9.0260 -9.0260 0.8482 0.8482 1.2113 1.2113 2.4108 2.4108 2.5498 2.5498 2.8444 2.8444 3.0354 3.0354 7.5208 7.5208 8.7183 8.7183 8.9834 8.9834 9.6078 9.6078 10.0768 10.0768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5266 PWs) bands (ev): -49.8643 -49.8643 -26.5895 -26.5895 -25.9600 -25.9600 -25.9104 -25.9104 -9.1525 -9.1525 -9.0068 -9.0068 1.2412 1.2412 1.6665 1.6665 2.0347 2.0347 2.1532 2.1532 2.5468 2.5468 2.9322 2.9322 8.1360 8.1360 8.2670 8.2670 8.9604 8.9604 9.4344 9.4344 9.9722 9.9722 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 0.0754 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1515 ( 5255 PWs) bands (ev): -49.8643 -49.8643 -26.5895 -26.5895 -25.9600 -25.9600 -25.9104 -25.9104 -9.1313 -9.1313 -9.0277 -9.0277 1.1861 1.1861 1.4080 1.4080 2.1255 2.1255 2.4462 2.4462 2.5372 2.5372 2.9401 2.9401 8.1383 8.1383 8.2035 8.2035 8.9684 8.9684 9.5129 9.5129 9.9898 9.9898 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 0.0646 0.0646 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3031 ( 5280 PWs) bands (ev): -49.8643 -49.8643 -26.5895 -26.5895 -25.9600 -25.9600 -25.9105 -25.9105 -9.0870 -9.0870 -9.0717 -9.0717 1.1219 1.1219 1.2789 1.2789 2.2074 2.2074 2.4209 2.4209 2.7653 2.7653 2.9199 2.9199 8.1157 8.1157 8.1677 8.1677 8.9736 8.9736 9.6215 9.6215 9.9663 9.9663 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 0.2662 0.2662 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5240 PWs) bands (ev): -49.8636 -49.8636 -26.5925 -26.5925 -25.9648 -25.9648 -25.9117 -25.9117 -9.0416 -9.0416 -9.0239 -9.0239 1.1524 1.1524 1.6416 1.6416 1.8873 1.8873 2.3336 2.3336 2.5072 2.5072 2.6132 2.6132 8.1370 8.1370 8.6777 8.6777 8.7074 8.7074 9.5646 9.5646 9.8037 9.8037 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 0.0708 0.0708 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1515 ( 5246 PWs) bands (ev): -49.8636 -49.8636 -26.5925 -26.5925 -25.9648 -25.9648 -25.9117 -25.9117 -9.0496 -9.0496 -9.0148 -9.0148 1.1478 1.1478 1.4614 1.4614 1.8394 1.8394 2.3949 2.3949 2.6192 2.6192 2.7252 2.7252 8.1001 8.1001 8.6560 8.6560 8.6984 8.6984 9.6458 9.6458 9.9428 9.9428 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 0.5341 0.5341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3031 ( 5284 PWs) bands (ev): -49.8636 -49.8636 -26.5925 -26.5925 -25.9648 -25.9648 -25.9117 -25.9117 -9.0546 -9.0546 -9.0088 -9.0088 1.1360 1.1360 1.3167 1.3167 1.9216 1.9216 2.2196 2.2196 2.7776 2.7776 2.8709 2.8709 8.0662 8.0662 8.6322 8.6322 8.6938 8.6938 9.7541 9.7541 10.0700 10.0700 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 0.9328 0.9328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1515 ( 5288 PWs) bands (ev): -49.8702 -49.8702 -26.5642 -26.5642 -25.9137 -25.9137 -25.9073 -25.9073 -9.7094 -9.7094 -9.1720 -9.1720 1.0431 1.0431 2.3845 2.3845 2.6868 2.6868 3.1098 3.1098 3.5474 3.5474 3.7142 3.7142 7.8698 7.8698 8.1165 8.1165 8.3003 8.3003 9.3065 9.3065 9.3836 9.3836 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 0.2548 0.2548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1515 ( 5272 PWs) bands (ev): -49.8677 -49.8677 -26.5746 -26.5746 -25.9349 -25.9349 -25.9069 -25.9069 -9.4920 -9.4920 -9.1001 -9.1001 1.1929 1.1929 1.8531 1.8531 2.2986 2.2986 2.6449 2.6449 3.4072 3.4072 3.5310 3.5310 7.5979 7.5979 8.4788 8.4788 8.6298 8.6298 9.3054 9.3054 9.4421 9.4421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1515 ( 5256 PWs) bands (ev): -49.8653 -49.8653 -26.5856 -26.5856 -25.9557 -25.9557 -25.9058 -25.9058 -9.2641 -9.2641 -9.0216 -9.0216 0.9155 0.9155 1.4292 1.4292 2.1826 2.1826 2.6024 2.6024 3.1569 3.1569 3.2715 3.2715 7.3359 7.3359 8.7820 8.7820 8.9177 8.9177 9.6078 9.6078 9.6952 9.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1515 ( 5257 PWs) bands (ev): -49.8660 -49.8660 -26.5821 -26.5821 -25.9482 -25.9482 -25.9079 -25.9079 -9.3238 -9.3238 -9.0554 -9.0554 1.2035 1.2035 1.5419 1.5419 2.2198 2.2198 2.5173 2.5173 3.0084 3.0084 3.3163 3.3163 7.6994 7.6994 8.3748 8.3748 8.9235 8.9235 9.3771 9.3771 9.7115 9.7115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1515 ( 5255 PWs) bands (ev): -49.8643 -49.8643 -26.5899 -26.5899 -25.9621 -25.9621 -25.9078 -25.9078 -9.1511 -9.1511 -9.0050 -9.0050 0.8529 0.8529 1.4044 1.4044 2.2777 2.2777 2.4770 2.4770 2.7905 2.7905 3.0249 3.0249 7.5333 7.5333 8.7407 8.7407 8.9821 8.9821 9.5774 9.5774 9.9929 9.9929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1019 ev ! total energy = -184.88152095 Ry Harris-Foulkes estimate = -184.88152095 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.39148828 Ry hartree contribution = 51.30585769 Ry xc contribution = -36.04399912 Ry ewald contribution = -113.75163115 Ry smearing contrib. (-TS) = -0.00026010 Ry convergence has been achieved in 8 iterations Writing output data file TiCl2.save init_run : 0.96s CPU 1.11s WALL ( 1 calls) electrons : 24.56s CPU 25.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.66s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.21s CPU 21.71s WALL ( 9 calls) sum_band : 2.98s CPU 3.02s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.35s CPU 0.37s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 665 calls) cegterg : 19.88s CPU 20.14s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.64s WALL ( 315 calls) addusdens : 0.14s CPU 0.15s WALL ( 9 calls) Called by *egterg: h_psi : 13.07s CPU 13.23s WALL ( 1543 calls) s_psi : 0.56s CPU 0.51s WALL ( 1543 calls) g_psi : 0.03s CPU 0.04s WALL ( 1193 calls) cdiaghg : 4.84s CPU 4.93s WALL ( 1473 calls) cegterg:over : 0.61s CPU 0.61s WALL ( 1193 calls) cegterg:upda : 0.46s CPU 0.55s WALL ( 1193 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 350 calls) cdiaghg:chol : 0.27s CPU 0.29s WALL ( 1473 calls) cdiaghg:inve : 0.11s CPU 0.10s WALL ( 1473 calls) cdiaghg:para : 0.35s CPU 0.32s WALL ( 2946 calls) Called by h_psi: h_psi:vloc : 11.49s CPU 11.67s WALL ( 1543 calls) h_psi:vnl : 1.56s CPU 1.53s WALL ( 1543 calls) add_vuspsi : 0.85s CPU 0.79s WALL ( 1543 calls) General routines calbec : 0.93s CPU 0.92s WALL ( 1858 calls) fft : 0.03s CPU 0.03s WALL ( 173 calls) fftw : 12.70s CPU 12.88s WALL ( 153080 calls) Parallel routines fft_scatter : 4.90s CPU 5.07s WALL ( 153253 calls) PWSCF : 27.61s CPU 29.31s WALL This run was terminated on: 16:59: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=