Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:48:19 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 Fe.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 38 38 10 3168 3168 438 Max 39 39 11 3177 3177 451 Sum 2773 2773 745 228303 228303 31901 bravais-lattice index = 14 lattice parameter (alat) = 11.2193 a.u. unit-cell volume = 2361.9635 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 11.219303 celldm(2)= 1.000000 celldm(3)= 1.931278 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 1.931278 ) 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 0.517792 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 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 0.1725972), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1725972), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1725972), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1725972), wk = 0.1250000 k( 9) = ( 0.0000000 -0.2886751 0.1725972), wk = 0.1250000 k( 10) = ( -0.2500000 -0.4330127 0.1725972), 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: 228303 G-vectors FFT dimensions: ( 64, 64, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.41 Mb ( 824, 192) NL pseudopotentials 4.27 Mb ( 412, 680) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 3175) G-vector shells 0.01 Mb ( 1607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.66 Mb ( 824, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.98 Mb ( 680, 2, 192) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 159.32692, renormalised to 160.00000 Starting wfc are 132 randomized atomic wfcs + 60 random wfc total cpu time spent up to now is 7.7 secs per-process dynamical memory: 85.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 45.3 secs total energy = -1066.41794313 Ry Harris-Foulkes estimate = -1067.69162388 Ry estimated scf accuracy < 1.73444713 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 6.3 total cpu time spent up to now is 77.1 secs total energy = -1060.89720393 Ry Harris-Foulkes estimate = -1072.14534744 Ry estimated scf accuracy < 94.98978453 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 4.0 total cpu time spent up to now is 102.5 secs total energy = -1066.47052973 Ry Harris-Foulkes estimate = -1069.40786563 Ry estimated scf accuracy < 20.25382213 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 120.6 secs total energy = -1067.48425181 Ry Harris-Foulkes estimate = -1067.64189730 Ry estimated scf accuracy < 0.63209393 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 6.3 total cpu time spent up to now is 141.6 secs total energy = -1066.99614260 Ry Harris-Foulkes estimate = -1068.01536035 Ry estimated scf accuracy < 27.37807265 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.8 total cpu time spent up to now is 159.1 secs total energy = -1067.51654028 Ry Harris-Foulkes estimate = -1067.65254743 Ry estimated scf accuracy < 1.87213830 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.6 total cpu time spent up to now is 175.2 secs total energy = -1067.55208271 Ry Harris-Foulkes estimate = -1067.58153635 Ry estimated scf accuracy < 0.34810293 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 1.1 total cpu time spent up to now is 188.6 secs total energy = -1067.55647900 Ry Harris-Foulkes estimate = -1067.56858000 Ry estimated scf accuracy < 0.10061007 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 6.2 total cpu time spent up to now is 207.2 secs total energy = -1067.56395747 Ry Harris-Foulkes estimate = -1067.57060523 Ry estimated scf accuracy < 0.06556426 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-05, avg # of iterations = 1.5 total cpu time spent up to now is 220.9 secs total energy = -1067.56547564 Ry Harris-Foulkes estimate = -1067.56736898 Ry estimated scf accuracy < 0.02046381 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 7.4 total cpu time spent up to now is 241.7 secs total energy = -1067.56794211 Ry Harris-Foulkes estimate = -1067.56832140 Ry estimated scf accuracy < 0.00558900 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 6.0 total cpu time spent up to now is 260.1 secs total energy = -1067.56786333 Ry Harris-Foulkes estimate = -1067.56823553 Ry estimated scf accuracy < 0.00208493 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 276.4 secs total energy = -1067.56804053 Ry Harris-Foulkes estimate = -1067.56809486 Ry estimated scf accuracy < 0.00028327 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 4.1 total cpu time spent up to now is 295.3 secs total energy = -1067.56809926 Ry Harris-Foulkes estimate = -1067.56810637 Ry estimated scf accuracy < 0.00010855 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.8 total cpu time spent up to now is 310.1 secs total energy = -1067.56809577 Ry Harris-Foulkes estimate = -1067.56810895 Ry estimated scf accuracy < 0.00010283 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 323.4 secs total energy = -1067.56809494 Ry Harris-Foulkes estimate = -1067.56810521 Ry estimated scf accuracy < 0.00019318 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-08, avg # of iterations = 1.4 total cpu time spent up to now is 336.9 secs total energy = -1067.56809894 Ry Harris-Foulkes estimate = -1067.56809981 Ry estimated scf accuracy < 0.00000666 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 5.5 total cpu time spent up to now is 356.9 secs total energy = -1067.56810064 Ry Harris-Foulkes estimate = -1067.56810101 Ry estimated scf accuracy < 0.00000276 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 1.9 total cpu time spent up to now is 370.8 secs total energy = -1067.56810070 Ry Harris-Foulkes estimate = -1067.56810090 Ry estimated scf accuracy < 0.00000179 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.7 total cpu time spent up to now is 386.0 secs total energy = -1067.56810079 Ry Harris-Foulkes estimate = -1067.56810082 Ry estimated scf accuracy < 0.00000035 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.7 total cpu time spent up to now is 401.5 secs total energy = -1067.56810082 Ry Harris-Foulkes estimate = -1067.56810083 Ry estimated scf accuracy < 0.00000011 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-11, avg # of iterations = 3.8 total cpu time spent up to now is 417.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28549 PWs) bands (ev): -48.2764 -48.2764 -48.2745 -48.2745 -48.2678 -48.2678 -48.2659 -48.2659 -48.1108 -48.1108 -48.1108 -48.1108 -25.0061 -25.0061 -24.9995 -24.9995 -24.9709 -24.9709 -24.9605 -24.9605 -24.8392 -24.8392 -24.8366 -24.8366 -24.4134 -24.4134 -24.4106 -24.4106 -24.3544 -24.3544 -24.3516 -24.3516 -24.2983 -24.2983 -24.2944 -24.2944 -24.2349 -24.2349 -24.2323 -24.2323 -24.2099 -24.2099 -24.2098 -24.2098 -24.0535 -24.0535 -24.0506 -24.0506 -5.1133 -5.1133 -4.6026 -4.6026 -4.1860 -4.1860 -3.4376 -3.4376 -3.3443 -3.3443 -3.3404 -3.3404 -3.2445 -3.2445 -3.2386 -3.2386 -3.2353 -3.2353 -3.2280 -3.2280 -3.1373 -3.1373 -3.1279 -3.1279 3.0064 3.0064 3.9220 3.9220 4.1017 4.1017 4.1139 4.1139 4.2333 4.2333 4.2572 4.2572 4.2721 4.2721 4.2923 4.2923 4.3073 4.3073 4.4869 4.4869 4.6286 4.6286 4.6437 4.6437 4.7436 4.7436 5.1438 5.1438 5.2692 5.2692 5.4533 5.4533 5.4582 5.4582 5.4903 5.4903 5.4946 5.4946 5.4994 5.4994 5.7394 5.7394 6.0090 6.0090 6.0231 6.0231 6.2014 6.2014 6.2709 6.2709 6.2915 6.2915 6.3110 6.3110 6.3698 6.3698 6.3737 6.3737 6.4190 6.4190 6.4229 6.4229 7.9485 7.9485 7.9972 7.9972 8.4678 8.4678 8.4684 8.4684 8.6307 8.6307 8.6360 8.6360 8.6372 8.6372 8.6944 8.6944 8.7776 8.7776 8.8072 8.8072 8.9438 8.9438 9.1561 9.1561 9.3567 9.3567 9.3886 9.3886 9.8150 9.8150 9.8917 9.8917 9.9159 9.9159 9.9662 9.9662 9.9705 9.9705 10.1464 10.1464 10.1509 10.1509 10.2499 10.2499 10.4223 10.4223 10.4511 10.4511 10.4629 10.4629 10.5868 10.5868 10.6092 10.6092 10.6889 10.6889 10.7111 10.7111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 ( 28460 PWs) bands (ev): -48.2760 -48.2760 -48.2750 -48.2750 -48.2672 -48.2672 -48.2663 -48.2663 -48.1108 -48.1108 -48.1108 -48.1108 -25.0047 -25.0047 -25.0015 -25.0015 -24.9680 -24.9680 -24.9628 -24.9628 -24.8385 -24.8385 -24.8372 -24.8372 -24.4128 -24.4128 -24.4114 -24.4114 -24.3537 -24.3537 -24.3523 -24.3523 -24.2974 -24.2974 -24.2955 -24.2955 -24.2342 -24.2342 -24.2329 -24.2329 -24.2099 -24.2099 -24.2098 -24.2098 -24.0528 -24.0528 -24.0513 -24.0513 -5.0332 -5.0332 -4.8120 -4.8120 -3.9208 -3.9208 -3.5811 -3.5811 -3.3303 -3.3303 -3.3260 -3.3260 -3.2920 -3.2920 -3.2868 -3.2868 -3.1882 -3.1882 -3.1802 -3.1802 -3.1509 -3.1509 -3.1419 -3.1419 3.2721 3.2721 3.8589 3.8589 4.1262 4.1262 4.1398 4.1398 4.1715 4.1715 4.1891 4.1891 4.2055 4.2055 4.2442 4.2442 4.3971 4.3971 4.4092 4.4092 4.5499 4.5499 4.5631 4.5631 4.5688 4.5688 4.7197 4.7197 5.4448 5.4448 5.4498 5.4498 5.4861 5.4861 5.4892 5.4892 5.5851 5.5851 5.7449 5.7449 6.0071 6.0071 6.1170 6.1170 6.1353 6.1353 6.1413 6.1413 6.2973 6.2973 6.3128 6.3128 6.3192 6.3192 6.3193 6.3193 6.3706 6.3706 6.3776 6.3776 6.6064 6.6064 7.6709 7.6709 8.0756 8.0756 8.1236 8.1236 8.3904 8.3904 8.4408 8.4408 8.6805 8.6805 8.6841 8.6841 8.7609 8.7609 8.7628 8.7628 8.8663 8.8663 8.9330 8.9330 9.3027 9.3027 9.5174 9.5174 9.5474 9.5474 9.6204 9.6204 9.7302 9.7302 9.7591 9.7591 10.0783 10.0783 10.0797 10.0797 10.2145 10.2145 10.2184 10.2184 10.3133 10.3133 10.3840 10.3840 10.3911 10.3911 10.4113 10.4113 10.5278 10.5278 10.5434 10.5434 10.8077 10.8077 10.8247 10.8247 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 0.8407 0.8407 0.3673 0.3673 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28488 PWs) bands (ev): -48.2753 -48.2753 -48.2734 -48.2734 -48.2689 -48.2689 -48.2670 -48.2670 -48.1108 -48.1108 -48.1108 -48.1108 -25.0017 -25.0017 -24.9947 -24.9947 -24.9755 -24.9755 -24.9657 -24.9657 -24.8391 -24.8391 -24.8371 -24.8371 -24.4061 -24.4061 -24.4032 -24.4032 -24.3624 -24.3624 -24.3593 -24.3593 -24.2974 -24.2974 -24.2944 -24.2944 -24.2344 -24.2344 -24.2324 -24.2324 -24.2098 -24.2098 -24.2098 -24.2098 -24.0531 -24.0531 -24.0509 -24.0509 -4.8792 -4.8792 -4.4031 -4.4031 -4.0549 -4.0549 -3.5649 -3.5649 -3.4354 -3.4354 -3.4006 -3.4006 -3.3773 -3.3773 -3.3350 -3.3350 -3.3256 -3.3256 -3.3035 -3.3035 -3.2630 -3.2630 -3.1758 -3.1758 3.2283 3.2283 3.5834 3.5834 3.6159 3.6159 3.9594 3.9594 4.0449 4.0449 4.0516 4.0516 4.1872 4.1872 4.4573 4.4573 4.7224 4.7224 4.7975 4.7975 5.0076 5.0076 5.1103 5.1103 5.2108 5.2108 5.3493 5.3493 5.3716 5.3716 5.5283 5.5283 5.5399 5.5399 5.6312 5.6312 5.7393 5.7393 5.7684 5.7684 5.8885 5.8885 5.9068 5.9068 6.0770 6.0770 6.0914 6.0914 6.1162 6.1162 6.2904 6.2904 6.4386 6.4386 6.5204 6.5204 6.6102 6.6102 6.6582 6.6582 6.7019 6.7019 7.1374 7.1374 7.1439 7.1439 7.5411 7.5411 7.7052 7.7052 8.0255 8.0255 8.5723 8.5723 8.6996 8.6996 8.7341 8.7341 8.9018 8.9018 8.9263 8.9263 9.1087 9.1087 9.1473 9.1473 9.5210 9.5210 9.6272 9.6272 9.6904 9.6904 9.7613 9.7613 9.7910 9.7910 9.9967 9.9967 10.0394 10.0394 10.0892 10.0892 10.1776 10.1776 10.4097 10.4098 10.4600 10.4600 10.4976 10.4976 10.5747 10.5747 10.6149 10.6149 10.6890 10.6890 10.7432 10.7432 10.8521 10.8521 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 0.8016 0.8016 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 = 0.0000 0.2887 0.1726 ( 28532 PWs) bands (ev): -48.2749 -48.2749 -48.2740 -48.2740 -48.2683 -48.2683 -48.2674 -48.2674 -48.1108 -48.1108 -48.1108 -48.1108 -25.0003 -25.0003 -24.9970 -24.9970 -24.9726 -24.9726 -24.9678 -24.9678 -24.8386 -24.8386 -24.8376 -24.8376 -24.4054 -24.4054 -24.4040 -24.4040 -24.3616 -24.3616 -24.3601 -24.3601 -24.2967 -24.2967 -24.2952 -24.2952 -24.2338 -24.2338 -24.2328 -24.2328 -24.2099 -24.2099 -24.2098 -24.2098 -24.0526 -24.0526 -24.0515 -24.0515 -4.8050 -4.8050 -4.6002 -4.6002 -3.8159 -3.8159 -3.5443 -3.5443 -3.5248 -3.5248 -3.4817 -3.4817 -3.3499 -3.3499 -3.3429 -3.3429 -3.3100 -3.3100 -3.2963 -3.2963 -3.2494 -3.2494 -3.2023 -3.2023 3.3689 3.3689 3.5260 3.5260 3.6981 3.6981 3.9752 3.9752 4.0308 4.0308 4.1433 4.1433 4.2195 4.2195 4.3082 4.3082 4.3577 4.3577 4.5300 4.5300 5.1491 5.1491 5.2664 5.2664 5.2929 5.2929 5.3531 5.3531 5.4553 5.4553 5.5191 5.5191 5.5469 5.5469 5.6328 5.6328 5.7252 5.7252 5.8277 5.8277 5.8849 5.8849 6.0146 6.0146 6.0598 6.0598 6.0947 6.0947 6.1301 6.1301 6.2457 6.2457 6.3376 6.3376 6.4947 6.4947 6.6010 6.6010 6.6580 6.6580 6.9501 6.9501 7.0790 7.0790 7.1880 7.1880 7.5666 7.5666 7.6599 7.6599 7.7425 7.7425 8.6529 8.6529 8.6803 8.6803 8.8136 8.8136 8.8793 8.8793 8.9469 8.9469 9.0192 9.0192 9.2724 9.2724 9.4851 9.4851 9.6162 9.6162 9.6428 9.6428 9.8189 9.8189 9.9377 9.9377 9.9875 9.9875 10.0214 10.0214 10.1299 10.1299 10.1604 10.1604 10.4028 10.4028 10.4229 10.4229 10.4950 10.4950 10.5580 10.5580 10.5740 10.5740 10.5830 10.5830 10.7298 10.7298 10.8180 10.8180 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 0.9826 0.9826 0.0037 0.0037 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28552 PWs) bands (ev): -48.2735 -48.2735 -48.2716 -48.2716 -48.2707 -48.2707 -48.2687 -48.2687 -48.1108 -48.1108 -48.1108 -48.1108 -24.9946 -24.9946 -24.9870 -24.9870 -24.9828 -24.9828 -24.9740 -24.9740 -24.8387 -24.8387 -24.8379 -24.8379 -24.3942 -24.3942 -24.3911 -24.3911 -24.3749 -24.3749 -24.3717 -24.3717 -24.2959 -24.2959 -24.2950 -24.2950 -24.2335 -24.2335 -24.2328 -24.2328 -24.2098 -24.2098 -24.2098 -24.2098 -24.0525 -24.0525 -24.0515 -24.0515 -4.3244 -4.3244 -4.2088 -4.2088 -3.9044 -3.9044 -3.9026 -3.9026 -3.6993 -3.6993 -3.6929 -3.6929 -3.4318 -3.4318 -3.4064 -3.4064 -3.3616 -3.3616 -3.3583 -3.3583 -3.3062 -3.3062 -3.2073 -3.2073 3.2235 3.2235 3.3525 3.3525 3.7056 3.7056 4.1987 4.1987 4.2189 4.2189 4.2949 4.2949 4.3751 4.3751 4.4083 4.4083 4.6722 4.6722 4.8157 4.8157 5.0127 5.0127 5.0297 5.0297 5.1114 5.1114 5.2081 5.2081 5.5440 5.5440 5.6008 5.6008 5.6588 5.6588 5.6917 5.6917 5.8403 5.8403 5.9220 5.9220 6.0183 6.0183 6.1609 6.1609 6.1663 6.1663 6.3073 6.3073 6.4637 6.4637 6.5155 6.5155 6.5397 6.5397 6.5489 6.5489 6.6333 6.6333 6.6676 6.6676 6.7108 6.7108 6.7404 6.7404 7.0039 7.0039 7.1243 7.1243 7.4683 7.4683 7.5101 7.5101 8.2980 8.2980 8.4770 8.4770 8.6452 8.6452 8.7976 8.7976 8.8412 8.8412 8.9425 8.9425 9.1729 9.1729 9.4521 9.4521 9.5905 9.5905 9.6714 9.6714 9.8973 9.8973 9.9751 9.9751 10.1122 10.1122 10.1440 10.1440 10.1519 10.1519 10.1750 10.1750 10.3117 10.3117 10.3124 10.3124 10.5167 10.5167 10.5406 10.5406 10.5454 10.5454 10.7125 10.7125 10.7877 10.7877 10.8601 10.8601 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 0.9984 0.9984 0.0239 0.0239 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 k = 0.0000-0.5774 0.1726 ( 28568 PWs) bands (ev): -48.2732 -48.2732 -48.2724 -48.2724 -48.2699 -48.2699 -48.2690 -48.2690 -48.1108 -48.1108 -48.1108 -48.1108 -24.9934 -24.9934 -24.9902 -24.9902 -24.9793 -24.9793 -24.9755 -24.9755 -24.8385 -24.8385 -24.8381 -24.8381 -24.3935 -24.3935 -24.3920 -24.3920 -24.3740 -24.3740 -24.3725 -24.3725 -24.2957 -24.2957 -24.2952 -24.2952 -24.2332 -24.2332 -24.2328 -24.2328 -24.2099 -24.2099 -24.2098 -24.2098 -24.0522 -24.0522 -24.0518 -24.0518 -4.2698 -4.2698 -4.1879 -4.1879 -4.0447 -4.0447 -4.0072 -4.0072 -3.5774 -3.5774 -3.5293 -3.5293 -3.4282 -3.4282 -3.4148 -3.4148 -3.4020 -3.4020 -3.3413 -3.3413 -3.3175 -3.3175 -3.2848 -3.2848 3.2311 3.2311 3.2813 3.2813 3.8884 3.8884 4.0819 4.0819 4.1379 4.1379 4.3148 4.3148 4.3544 4.3544 4.5249 4.5249 4.6016 4.6016 4.7352 4.7352 5.0020 5.0020 5.1186 5.1186 5.2907 5.2907 5.3685 5.3685 5.4958 5.4958 5.6016 5.6016 5.6448 5.6448 5.6658 5.6658 5.8006 5.8006 5.8603 5.8603 5.9493 5.9493 6.0340 6.0340 6.2076 6.2076 6.3076 6.3076 6.3372 6.3372 6.4100 6.4100 6.4838 6.4838 6.5461 6.5461 6.5959 6.5959 6.7044 6.7044 6.7583 6.7583 6.8764 6.8764 7.1205 7.1205 7.2056 7.2056 7.4456 7.4456 7.4791 7.4791 8.3259 8.3259 8.3978 8.3978 8.6681 8.6681 8.7402 8.7402 8.9061 8.9061 8.9974 8.9974 9.2487 9.2487 9.4524 9.4524 9.5267 9.5267 9.6848 9.6848 9.8176 9.8176 9.9144 9.9144 10.0510 10.0510 10.1314 10.1314 10.1895 10.1895 10.2527 10.2527 10.3252 10.3252 10.3363 10.3363 10.4883 10.4883 10.5298 10.5298 10.6412 10.6412 10.7026 10.7026 10.8555 10.8555 10.8836 10.8836 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 0.9984 0.9984 0.7270 0.7270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 28566 PWs) bands (ev): -48.2735 -48.2735 -48.2716 -48.2716 -48.2707 -48.2707 -48.2687 -48.2687 -48.1108 -48.1108 -48.1108 -48.1108 -24.9946 -24.9946 -24.9870 -24.9870 -24.9828 -24.9828 -24.9740 -24.9740 -24.8387 -24.8387 -24.8379 -24.8379 -24.3942 -24.3942 -24.3912 -24.3912 -24.3748 -24.3748 -24.3716 -24.3716 -24.2967 -24.2967 -24.2942 -24.2942 -24.2340 -24.2340 -24.2323 -24.2323 -24.2099 -24.2099 -24.2097 -24.2097 -24.0525 -24.0525 -24.0515 -24.0515 -4.4584 -4.4584 -4.0553 -4.0553 -3.8929 -3.8929 -3.7855 -3.7855 -3.7203 -3.7203 -3.5928 -3.5928 -3.5676 -3.5676 -3.4753 -3.4753 -3.4571 -3.4571 -3.3615 -3.3615 -3.2428 -3.2428 -3.2096 -3.2096 3.6133 3.6133 3.6386 3.6386 3.8504 3.8504 3.8552 3.8552 4.0601 4.0601 4.1451 4.1451 4.1508 4.1508 4.4515 4.4515 4.6173 4.6173 4.8392 4.8392 4.8433 4.8433 4.9317 4.9317 4.9609 4.9609 5.0897 5.0897 5.4855 5.4855 5.5959 5.5959 5.7758 5.7758 5.9250 5.9250 5.9362 5.9362 5.9428 5.9428 6.0005 6.0005 6.0869 6.0869 6.1543 6.1543 6.2615 6.2615 6.2846 6.2846 6.4224 6.4224 6.5573 6.5573 6.6355 6.6355 6.6790 6.6790 6.8012 6.8012 6.8640 6.8640 7.0330 7.0330 7.0522 7.0522 7.3571 7.3571 7.3714 7.3714 7.4480 7.4480 8.4827 8.4827 8.5147 8.5147 8.5785 8.5785 8.6623 8.6623 8.6959 8.6959 8.7372 8.7372 9.3063 9.3063 9.5090 9.5090 9.5503 9.5503 9.6311 9.6311 9.8715 9.8715 9.9450 9.9450 10.0246 10.0246 10.0843 10.0843 10.1201 10.1201 10.2111 10.2111 10.3189 10.3189 10.3533 10.3533 10.5582 10.5582 10.5745 10.5745 10.6986 10.6986 10.7237 10.7237 10.7398 10.7398 10.9386 10.9388 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 0.9069 0.9069 0.3198 0.3198 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 ( 28569 PWs) bands (ev): -48.2732 -48.2732 -48.2724 -48.2724 -48.2699 -48.2699 -48.2690 -48.2690 -48.1108 -48.1108 -48.1108 -48.1108 -24.9934 -24.9934 -24.9902 -24.9902 -24.9793 -24.9793 -24.9754 -24.9754 -24.8385 -24.8385 -24.8381 -24.8381 -24.3935 -24.3935 -24.3920 -24.3920 -24.3740 -24.3740 -24.3724 -24.3724 -24.2966 -24.2966 -24.2944 -24.2944 -24.2338 -24.2338 -24.2323 -24.2323 -24.2099 -24.2099 -24.2098 -24.2098 -24.0523 -24.0523 -24.0517 -24.0517 -4.4018 -4.4018 -4.2201 -4.2201 -3.7901 -3.7901 -3.7714 -3.7714 -3.6512 -3.6512 -3.6376 -3.6376 -3.6078 -3.6078 -3.4483 -3.4483 -3.4101 -3.4101 -3.3731 -3.3731 -3.2604 -3.2604 -3.2483 -3.2483 3.5998 3.5998 3.6915 3.6915 3.7945 3.7945 3.8890 3.8890 4.0627 4.0627 4.0975 4.0975 4.2669 4.2669 4.3318 4.3318 4.5375 4.5375 4.5760 4.5760 4.8653 4.8653 5.1182 5.1182 5.1891 5.1891 5.3753 5.3753 5.4525 5.4525 5.6368 5.6368 5.6523 5.6523 5.7428 5.7428 5.9012 5.9012 6.0184 6.0184 6.0577 6.0577 6.0875 6.0875 6.1322 6.1322 6.2816 6.2816 6.2971 6.2971 6.3803 6.3803 6.3892 6.3892 6.5221 6.5221 6.6942 6.6942 6.7219 6.7219 6.8024 6.8024 7.0870 7.0870 7.1062 7.1062 7.3426 7.3426 7.4454 7.4454 7.5783 7.5783 8.4422 8.4422 8.4975 8.4975 8.6424 8.6424 8.6680 8.6680 8.6695 8.6695 8.7214 8.7214 9.3027 9.3027 9.4764 9.4764 9.6529 9.6529 9.7420 9.7420 9.8470 9.8470 9.9241 9.9241 9.9323 9.9323 9.9922 9.9922 10.1421 10.1421 10.2966 10.2966 10.3596 10.3596 10.4661 10.4661 10.4743 10.4743 10.5698 10.5698 10.5971 10.5971 10.6866 10.6866 10.8595 10.8595 10.9283 10.9285 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 0.9908 0.9908 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 ( 28532 PWs) bands (ev): -48.2749 -48.2749 -48.2740 -48.2740 -48.2683 -48.2683 -48.2674 -48.2674 -48.1108 -48.1108 -48.1108 -48.1108 -25.0003 -25.0003 -24.9970 -24.9970 -24.9726 -24.9726 -24.9678 -24.9678 -24.8386 -24.8386 -24.8376 -24.8376 -24.4054 -24.4054 -24.4040 -24.4040 -24.3616 -24.3616 -24.3601 -24.3601 -24.2967 -24.2967 -24.2952 -24.2952 -24.2338 -24.2338 -24.2328 -24.2328 -24.2099 -24.2099 -24.2098 -24.2098 -24.0526 -24.0526 -24.0515 -24.0515 -4.8050 -4.8050 -4.6002 -4.6002 -3.8159 -3.8159 -3.5443 -3.5443 -3.5248 -3.5248 -3.4817 -3.4817 -3.3499 -3.3499 -3.3429 -3.3429 -3.3100 -3.3100 -3.2963 -3.2963 -3.2493 -3.2493 -3.2023 -3.2023 3.3689 3.3689 3.5260 3.5260 3.6982 3.6982 3.9752 3.9752 4.0308 4.0308 4.1433 4.1433 4.2196 4.2196 4.3082 4.3082 4.3577 4.3577 4.5300 4.5300 5.1491 5.1491 5.2665 5.2665 5.2929 5.2929 5.3531 5.3531 5.4553 5.4553 5.5190 5.5190 5.5468 5.5468 5.6328 5.6328 5.7252 5.7252 5.8277 5.8277 5.8849 5.8849 6.0146 6.0146 6.0598 6.0598 6.0947 6.0947 6.1301 6.1301 6.2457 6.2457 6.3376 6.3376 6.4947 6.4947 6.6010 6.6010 6.6580 6.6580 6.9501 6.9501 7.0790 7.0790 7.1880 7.1880 7.5666 7.5666 7.6599 7.6599 7.7425 7.7425 8.6529 8.6529 8.6802 8.6802 8.8136 8.8136 8.8793 8.8793 8.9469 8.9469 9.0192 9.0192 9.2724 9.2724 9.4851 9.4851 9.6162 9.6162 9.6428 9.6428 9.8189 9.8189 9.9377 9.9377 9.9875 9.9875 10.0214 10.0214 10.1299 10.1299 10.1604 10.1604 10.4028 10.4028 10.4229 10.4229 10.4950 10.4950 10.5580 10.5580 10.5740 10.5740 10.5830 10.5830 10.7298 10.7298 10.8180 10.8180 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 0.9827 0.9827 0.0037 0.0037 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1726 ( 28569 PWs) bands (ev): -48.2732 -48.2732 -48.2724 -48.2724 -48.2699 -48.2699 -48.2690 -48.2690 -48.1108 -48.1108 -48.1108 -48.1108 -24.9934 -24.9934 -24.9902 -24.9902 -24.9793 -24.9793 -24.9754 -24.9754 -24.8385 -24.8385 -24.8381 -24.8381 -24.3935 -24.3935 -24.3920 -24.3920 -24.3740 -24.3740 -24.3724 -24.3724 -24.2966 -24.2966 -24.2944 -24.2944 -24.2338 -24.2338 -24.2322 -24.2322 -24.2099 -24.2099 -24.2099 -24.2099 -24.0523 -24.0523 -24.0517 -24.0517 -4.3926 -4.3926 -4.2370 -4.2370 -3.7658 -3.7658 -3.7415 -3.7415 -3.6886 -3.6886 -3.6762 -3.6762 -3.6020 -3.6020 -3.4544 -3.4544 -3.3515 -3.3515 -3.3501 -3.3501 -3.2882 -3.2882 -3.2722 -3.2722 3.6084 3.6084 3.6763 3.6763 3.8019 3.8019 3.8775 3.8775 4.0292 4.0292 4.1593 4.1593 4.2461 4.2461 4.3305 4.3305 4.4846 4.4846 4.6076 4.6076 4.9897 4.9897 5.0448 5.0448 5.2505 5.2505 5.2934 5.2934 5.5500 5.5500 5.6023 5.6023 5.6979 5.6979 5.8107 5.8107 5.9072 5.9072 5.9290 5.9290 5.9555 5.9555 5.9969 5.9969 6.1090 6.1090 6.2171 6.2171 6.2248 6.2248 6.2676 6.2676 6.5270 6.5270 6.5442 6.5442 6.7896 6.7896 6.8891 6.8891 6.9200 6.9200 7.0673 7.0673 7.1593 7.1593 7.2866 7.2866 7.3345 7.3345 7.5167 7.5167 8.4079 8.4079 8.4408 8.4408 8.6256 8.6256 8.6738 8.6738 8.7435 8.7435 8.7915 8.7915 9.2261 9.2261 9.5872 9.5872 9.6484 9.6484 9.7170 9.7170 9.8589 9.8589 9.9026 9.9026 9.9699 9.9699 9.9833 9.9833 10.1894 10.1894 10.2369 10.2369 10.3582 10.3582 10.4277 10.4277 10.4979 10.4979 10.5153 10.5153 10.5307 10.5307 10.7388 10.7388 10.7877 10.7877 11.0017 11.0018 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 0.0302 0.0302 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.5400 ev ! total energy = -1067.56810082 Ry Harris-Foulkes estimate = -1067.56810083 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -400.74436901 Ry hartree contribution = 270.46397122 Ry xc contribution = -208.94640635 Ry ewald contribution = -728.34056801 Ry smearing contrib. (-TS) = -0.00072867 Ry convergence has been achieved in 22 iterations Writing output data file Ti3FeS6.save init_run : 5.46s CPU 5.64s WALL ( 1 calls) electrons : 407.10s CPU 409.51s WALL ( 1 calls) Called by init_run: wfcinit : 4.80s CPU 4.89s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 355.18s CPU 357.06s WALL ( 22 calls) sum_band : 46.10s CPU 46.56s WALL ( 22 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 23 calls) v_h : 0.02s CPU 0.02s WALL ( 23 calls) v_xc : 0.17s CPU 0.17s WALL ( 23 calls) newd : 5.60s CPU 5.65s WALL ( 23 calls) mix_rho : 0.19s CPU 0.20s WALL ( 22 calls) Called by c_bands: init_us_2 : 1.22s CPU 1.23s WALL ( 450 calls) cegterg : 336.70s CPU 338.48s WALL ( 220 calls) Called by sum_band: sum_band:bec : 4.12s CPU 4.12s WALL ( 220 calls) addusdens : 1.98s CPU 1.97s WALL ( 22 calls) Called by *egterg: h_psi : 200.82s CPU 202.47s WALL ( 1166 calls) s_psi : 28.09s CPU 28.15s WALL ( 1166 calls) g_psi : 0.31s CPU 0.37s WALL ( 936 calls) cdiaghg : 64.48s CPU 64.65s WALL ( 1156 calls) cegterg:over : 16.56s CPU 16.61s WALL ( 936 calls) cegterg:upda : 13.37s CPU 13.30s WALL ( 936 calls) cegterg:last : 6.89s CPU 6.89s WALL ( 240 calls) cdiaghg:chol : 3.00s CPU 2.97s WALL ( 1156 calls) cdiaghg:inve : 2.27s CPU 2.32s WALL ( 1156 calls) cdiaghg:para : 5.05s CPU 5.02s WALL ( 2312 calls) Called by h_psi: h_psi:vloc : 146.30s CPU 147.90s WALL ( 1166 calls) h_psi:vnl : 53.59s CPU 53.68s WALL ( 1166 calls) add_vuspsi : 28.04s CPU 28.05s WALL ( 1166 calls) General routines calbec : 35.34s CPU 35.43s WALL ( 1386 calls) fft : 0.29s CPU 0.32s WALL ( 433 calls) fftw : 167.95s CPU 170.23s WALL ( 518184 calls) Parallel routines fft_scatter : 92.26s CPU 92.74s WALL ( 518617 calls) PWSCF : 7m 3.22s CPU 7m 9.41s WALL This run was terminated on: 20:55:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=