Program PWSCF v.5.1.1 starts on 13Dec2015 at 22:20:37 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 44 12 3138 2635 386 Max 51 45 13 3145 2657 395 Sum 2421 2155 597 150761 127047 18647 bravais-lattice index = 14 lattice parameter (alat) = 7.7857 a.u. unit-cell volume = 2370.7786 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.785671 celldm(2)= 2.065534 celldm(3)= 2.432039 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.065534 0.000000 ) a(3) = ( 0.000000 0.000000 2.432039 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.484136 -0.000000 ) b(3) = ( 0.000000 0.000000 0.411178 ) PseudoPot. # 1 for S read from file: /home/autes/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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.0327670 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2160194 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0327670 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2160194 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.1370592), wk = 0.0238095 k( 3) = ( 0.0000000 0.1210341 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.1210341 0.1370592), wk = 0.0476190 k( 5) = ( 0.0000000 -0.2420682 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.2420682 0.1370592), wk = 0.0238095 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 -0.0000000 0.1370592), wk = 0.0476190 k( 9) = ( 0.1428571 0.1210341 -0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.1210341 0.1370592), wk = 0.0952381 k( 11) = ( 0.1428571 -0.2420682 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.2420682 0.1370592), wk = 0.0476190 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 -0.0000000 0.1370592), wk = 0.0476190 k( 15) = ( 0.2857143 0.1210341 -0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.1210341 0.1370592), wk = 0.0952381 k( 17) = ( 0.2857143 -0.2420682 -0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.2420682 0.1370592), wk = 0.0476190 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 -0.0000000 0.1370592), wk = 0.0476190 k( 21) = ( 0.4285714 0.1210341 -0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.1210341 0.1370592), wk = 0.0952381 k( 23) = ( 0.4285714 -0.2420682 -0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.2420682 0.1370592), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0119048 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0238095 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0238095 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0476190 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0238095 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0238095 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0476190 k( 9) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0476190 k( 10) = ( 0.1428571 0.2500000 0.3333333), wk = 0.0952381 k( 11) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0238095 k( 12) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0476190 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0238095 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0476190 k( 15) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0476190 k( 16) = ( 0.2857143 0.2500000 0.3333333), wk = 0.0952381 k( 17) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0238095 k( 18) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0476190 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0238095 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0476190 k( 21) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0476190 k( 22) = ( 0.4285714 0.2500000 0.3333333), wk = 0.0952381 k( 23) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0238095 k( 24) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0476190 Dense grid: 150761 G-vectors FFT dimensions: ( 40, 80, 96) Smooth grid: 127047 G-vectors FFT dimensions: ( 40, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 696, 86) NL pseudopotentials 1.78 Mb ( 348, 336) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3142) G-vector shells 0.01 Mb ( 1523) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 696, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.88 Mb ( 336, 2, 86) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 71.99722, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 67.2 secs per-process dynamical memory: 66.5 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.9 total cpu time spent up to now is 122.2 secs total energy = -255.52266529 Ry Harris-Foulkes estimate = -255.73725837 Ry estimated scf accuracy < 0.54400371 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-04, avg # of iterations = 2.2 total cpu time spent up to now is 149.4 secs total energy = -255.59282637 Ry Harris-Foulkes estimate = -255.60110004 Ry estimated scf accuracy < 0.04476708 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-05, avg # of iterations = 2.9 total cpu time spent up to now is 177.4 secs total energy = -255.59735952 Ry Harris-Foulkes estimate = -255.59865709 Ry estimated scf accuracy < 0.01316132 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 4.8 total cpu time spent up to now is 205.2 secs total energy = -255.59841199 Ry Harris-Foulkes estimate = -255.59833554 Ry estimated scf accuracy < 0.00141071 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 8.1 total cpu time spent up to now is 255.7 secs total energy = -255.59859333 Ry Harris-Foulkes estimate = -255.59865229 Ry estimated scf accuracy < 0.00019087 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 281.1 secs total energy = -255.59861713 Ry Harris-Foulkes estimate = -255.59861679 Ry estimated scf accuracy < 0.00002918 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 308.5 secs total energy = -255.59862389 Ry Harris-Foulkes estimate = -255.59862171 Ry estimated scf accuracy < 0.00000320 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 341.5 secs total energy = -255.59862670 Ry Harris-Foulkes estimate = -255.59862521 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.9 total cpu time spent up to now is 373.7 secs total energy = -255.59862827 Ry Harris-Foulkes estimate = -255.59862750 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-10, avg # of iterations = 2.9 total cpu time spent up to now is 406.2 secs total energy = -255.59862915 Ry Harris-Foulkes estimate = -255.59862866 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 436.2 secs total energy = -255.59862985 Ry Harris-Foulkes estimate = -255.59862979 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 470.8 secs total energy = -255.59863007 Ry Harris-Foulkes estimate = -255.59863010 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 503.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15843 PWs) bands (ev): -9.0092 -9.0092 -8.7790 -8.7790 -7.2729 -7.2729 -7.1080 -7.1080 -7.0456 -7.0456 -6.9483 -6.9483 -6.8755 -6.8755 -6.8589 -6.8589 -3.8875 -3.8875 -3.5567 -3.5567 -2.2941 -2.2941 -1.7826 -1.7826 0.6846 0.6846 0.7267 0.7267 1.3146 1.3146 1.3833 1.3833 1.7209 1.7209 1.8176 1.8176 2.0210 2.0210 2.1676 2.1676 2.8642 2.8642 2.9631 2.9631 3.1319 3.1319 3.3502 3.3502 3.4393 3.4393 3.5238 3.5238 3.5974 3.5974 3.7813 3.7813 3.8173 3.8173 3.9729 3.9729 4.1194 4.1194 4.1531 4.1531 4.2027 4.2027 4.4045 4.4045 4.7057 4.7057 4.7438 4.7438 6.6918 6.6918 7.0485 7.0485 7.2360 7.2360 7.3961 7.3961 7.5714 7.5714 7.7422 7.7422 8.0084 8.0084 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 0.0000 0.0000 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 0.1371 ( 15850 PWs) bands (ev): -8.9552 -8.9548 -8.8399 -8.8395 -7.3177 -7.3172 -7.2102 -7.2100 -6.9840 -6.9819 -6.9677 -6.9672 -6.8531 -6.8525 -6.7295 -6.7280 -3.8817 -3.8809 -3.7227 -3.7204 -2.0994 -2.0972 -1.8455 -1.8455 0.6038 0.6135 0.6534 0.6631 1.3621 1.3656 1.4124 1.4428 1.8215 1.8464 1.9296 1.9749 2.0324 2.0478 2.3104 2.3370 2.4643 2.5539 2.8660 2.9684 3.1098 3.1698 3.1855 3.2069 3.3619 3.3665 3.4112 3.4533 3.5810 3.6058 3.6601 3.6714 3.7885 3.7915 3.8781 3.9073 4.1098 4.2568 4.2740 4.3661 4.4464 4.5029 4.5838 4.6567 4.7395 4.7861 4.8619 4.9149 6.5597 6.6222 6.7877 6.9092 7.0324 7.1271 7.2414 7.3483 7.4511 7.5062 7.5766 7.7902 7.8862 7.9778 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 0.0000 0.0000 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 0.1210-0.0000 ( 15856 PWs) bands (ev): -8.9723 -8.9721 -8.8073 -8.8071 -7.2443 -7.2441 -7.2403 -7.2393 -7.1076 -7.1072 -7.0225 -7.0225 -6.7771 -6.7757 -6.7215 -6.7215 -3.8414 -3.8402 -3.6036 -3.6021 -2.1800 -2.1774 -1.8157 -1.8151 0.5230 0.5406 0.5617 0.5672 1.3261 1.3326 1.3875 1.4103 1.5072 1.5901 1.6747 1.6802 2.2429 2.2908 2.4708 2.4838 2.6801 2.7397 2.8649 2.9437 3.0070 3.0682 3.1715 3.2562 3.3767 3.3919 3.5075 3.6151 3.7344 3.7374 3.7705 3.8232 3.8584 3.9471 3.9857 4.0607 4.0792 4.1761 4.1792 4.2449 4.3220 4.3517 4.4260 4.4541 4.7688 4.8107 4.8354 4.9371 6.6953 6.8117 7.0162 7.0383 7.1622 7.1941 7.3677 7.3820 7.3875 7.5546 7.7421 7.7923 7.9330 7.9920 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 0.0000 0.0000 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 0.1210 0.1371 ( 15861 PWs) bands (ev): -8.9294 -8.9291 -8.8458 -8.8455 -7.4029 -7.4023 -7.3310 -7.3303 -6.9458 -6.9457 -6.8839 -6.8822 -6.7835 -6.7822 -6.7261 -6.7248 -3.8516 -3.8508 -3.7355 -3.7336 -2.0431 -2.0412 -1.8635 -1.8627 0.5062 0.5119 0.5940 0.6009 1.3764 1.3927 1.4200 1.4428 1.6764 1.7184 1.8531 1.9057 2.0777 2.1185 2.3372 2.3787 2.4103 2.4813 2.6255 2.7699 3.0149 3.0637 3.1447 3.1836 3.3954 3.4700 3.5322 3.6005 3.7084 3.7215 3.7498 3.7929 3.9247 3.9404 3.9487 4.0126 4.1832 4.2763 4.3247 4.4059 4.5550 4.5900 4.6240 4.6662 4.7378 4.8134 4.8771 4.9516 6.5355 6.5887 6.6549 6.8194 7.0491 7.1874 7.2493 7.3647 7.4606 7.4916 7.5981 7.7546 7.8827 7.9101 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 0.0000 0.0000 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 = 0.0000-0.2421 0.0000 ( 15882 PWs) bands (ev): -8.8856 -8.8856 -8.8853 -8.8853 -7.2719 -7.2719 -7.2717 -7.2717 -7.1124 -7.1124 -7.1121 -7.1121 -6.6735 -6.6735 -6.6725 -6.6725 -3.7222 -3.7222 -3.7202 -3.7202 -1.9553 -1.9553 -1.9527 -1.9527 0.3994 0.3994 0.4046 0.4046 1.3526 1.3526 1.3665 1.3665 1.5472 1.5472 1.5781 1.5781 2.4144 2.4144 2.4581 2.4581 2.8353 2.8353 2.8401 2.8401 2.9937 2.9937 3.1115 3.1115 3.4444 3.4444 3.4589 3.4589 3.7805 3.7805 3.8311 3.8311 3.9128 3.9128 3.9901 3.9901 4.1662 4.1662 4.3318 4.3318 4.5123 4.5123 4.5549 4.5549 4.9037 4.9037 4.9141 4.9141 6.7882 6.7882 7.0102 7.0102 7.1603 7.1603 7.3197 7.3197 7.6433 7.6433 7.7390 7.7390 7.8505 7.8524 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 0.0000 0.0000 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 = 0.0000-0.2421 0.1371 ( 15894 PWs) bands (ev): -8.8774 -8.8774 -8.8773 -8.8773 -7.4418 -7.4418 -7.4415 -7.4415 -6.8867 -6.8867 -6.8863 -6.8863 -6.7133 -6.7133 -6.7124 -6.7124 -3.7843 -3.7843 -3.7831 -3.7831 -1.9345 -1.9345 -1.9330 -1.9330 0.4706 0.4706 0.4758 0.4758 1.4078 1.4078 1.4289 1.4289 1.6931 1.6931 1.7508 1.7508 2.1493 2.1493 2.2070 2.2070 2.4794 2.4794 2.5583 2.5583 3.0205 3.0205 3.1123 3.1123 3.5901 3.5901 3.6410 3.6410 3.7829 3.7829 3.8526 3.8526 3.9515 3.9515 4.0472 4.0472 4.3226 4.3226 4.4177 4.4177 4.6540 4.6540 4.7004 4.7004 4.8280 4.8280 4.8758 4.8758 6.5765 6.5765 6.7293 6.7293 7.1683 7.1683 7.3414 7.3414 7.4975 7.4975 7.5924 7.5924 7.8442 7.8442 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 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 15848 PWs) bands (ev): -8.8835 -8.8835 -8.6594 -8.6594 -7.2096 -7.2096 -7.0925 -7.0925 -6.9830 -6.9830 -6.9335 -6.9335 -6.8186 -6.8186 -6.8117 -6.8117 -3.9423 -3.9423 -3.6809 -3.6809 -2.3774 -2.3774 -1.9503 -1.9503 0.6461 0.6461 0.7516 0.7516 0.9191 0.9191 0.9908 0.9908 1.5137 1.5137 1.7896 1.7896 2.0574 2.0574 2.1858 2.1858 2.3138 2.3138 2.5226 2.5226 2.8530 2.8530 2.9218 2.9218 3.2275 3.2275 3.3643 3.3643 3.5302 3.5302 3.6026 3.6026 3.8903 3.8903 4.0980 4.0980 4.2819 4.2819 4.3761 4.3761 4.5400 4.5400 4.6308 4.6308 4.7856 4.7856 4.8701 4.8701 6.9442 6.9442 7.1484 7.1484 7.3253 7.3253 7.4631 7.4631 7.6205 7.6205 7.6641 7.6641 7.9885 7.9885 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 0.0000 0.0000 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 = 0.1429-0.0000 0.1371 ( 15879 PWs) bands (ev): -8.8310 -8.8306 -8.7188 -8.7183 -7.2475 -7.2469 -7.1596 -7.1596 -6.9565 -6.9551 -6.9513 -6.9503 -6.8035 -6.8033 -6.6911 -6.6895 -3.9324 -3.9316 -3.8054 -3.8032 -2.2221 -2.2208 -2.0112 -2.0105 0.5316 0.5482 0.5950 0.6344 0.9027 0.9385 1.0189 1.0376 1.5743 1.5796 1.7241 1.7583 2.0614 2.0792 2.2095 2.2939 2.4997 2.5046 2.6457 2.6806 2.9506 2.9763 3.0447 3.1246 3.2951 3.2998 3.3685 3.4292 3.4942 3.5030 3.5900 3.6013 3.7768 3.8086 3.8498 3.9640 4.0757 4.0982 4.2561 4.2605 4.4456 4.4911 4.6105 4.6121 4.6884 4.7407 4.8049 4.8239 6.9349 6.9391 7.0877 7.1551 7.2574 7.2579 7.3785 7.4745 7.7913 7.8592 7.9329 7.9994 8.0566 8.0887 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 0.0000 0.0000 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 = 0.1429 0.1210-0.0000 ( 15863 PWs) bands (ev): -8.8475 -8.8473 -8.6868 -8.6866 -7.2007 -7.1993 -7.1950 -7.1948 -7.0504 -7.0498 -6.9618 -6.9617 -6.7457 -6.7440 -6.7036 -6.7036 -3.9022 -3.9009 -3.7139 -3.7125 -2.2874 -2.2842 -1.9855 -1.9840 0.5300 0.5629 0.6460 0.6517 0.9266 0.9529 0.9828 0.9848 1.3967 1.4524 1.6090 1.6616 1.9956 2.0896 2.1518 2.2088 2.4128 2.4761 2.6293 2.7050 2.7829 2.8684 2.9888 3.0158 3.1241 3.1348 3.2908 3.3800 3.5376 3.6296 3.6872 3.7445 3.9704 3.9749 4.1426 4.1834 4.2492 4.2683 4.3345 4.3801 4.5015 4.5601 4.6568 4.6908 4.7600 4.8543 4.9384 4.9654 6.8081 6.9182 7.0134 7.0258 7.2428 7.2588 7.3084 7.3924 7.7390 7.7893 7.7916 7.8460 8.0219 8.0323 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 0.0000 0.0000 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 = 0.1429 0.1210 0.1371 ( 15879 PWs) bands (ev): -8.8058 -8.8055 -8.7245 -8.7241 -7.3443 -7.3434 -7.2563 -7.2550 -6.9401 -6.9390 -6.8416 -6.8383 -6.7527 -6.7510 -6.6920 -6.6902 -3.9057 -3.9049 -3.8084 -3.8067 -2.1819 -2.1800 -2.0331 -2.0316 0.4521 0.5078 0.6047 0.6693 0.8271 0.8715 0.9236 0.9750 1.5381 1.5895 1.7205 1.7619 2.0317 2.1183 2.2416 2.3723 2.4220 2.5340 2.5837 2.6987 2.8208 2.9007 3.0446 3.0574 3.1489 3.2462 3.3627 3.4860 3.5620 3.6035 3.6517 3.7003 3.8077 3.8794 3.9901 4.0638 4.1098 4.2043 4.2452 4.3007 4.4506 4.5533 4.5907 4.6371 4.6918 4.7741 4.8273 4.8916 6.8871 6.9487 7.1009 7.1550 7.2775 7.3495 7.4795 7.5506 7.6451 7.7323 7.8931 7.9685 8.0232 8.0599 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 0.0000 0.0000 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 = 0.1429-0.2421 0.0000 ( 15870 PWs) bands (ev): -8.7634 -8.7634 -8.7625 -8.7619 -7.2358 -7.2333 -7.2324 -7.2309 -7.0384 -7.0380 -7.0380 -7.0379 -6.6625 -6.6595 -6.6582 -6.6574 -3.8054 -3.8022 -3.8021 -3.8015 -2.1082 -2.1077 -2.1073 -2.1007 0.4935 0.4984 0.5029 0.5222 0.9287 0.9353 0.9417 0.9588 1.3996 1.4616 1.4917 1.5184 2.0612 2.1568 2.1682 2.1897 2.4108 2.4816 2.4864 2.5802 2.8528 2.9609 2.9859 3.0095 3.3881 3.4194 3.4380 3.4391 3.5486 3.6035 3.6473 3.6647 3.9067 4.0119 4.0911 4.1583 4.2793 4.2951 4.3614 4.3832 4.5198 4.6169 4.6525 4.6580 4.8662 4.9711 5.0342 5.0511 6.7735 6.7766 6.8498 6.8550 7.1945 7.2397 7.2784 7.3917 7.8053 7.8723 7.8927 7.9723 8.0091 8.0972 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 0.0000 0.0000 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 = 0.1429-0.2421 0.1371 ( 15878 PWs) bands (ev): -8.7571 -8.7570 -8.7533 -8.7531 -7.4042 -7.4032 -7.3400 -7.3394 -6.8975 -6.8957 -6.8198 -6.8170 -6.6986 -6.6963 -6.6834 -6.6795 -3.8666 -3.8653 -3.8226 -3.8226 -2.1029 -2.1009 -2.0938 -2.0918 0.4582 0.4625 0.6041 0.6277 0.7838 0.7997 0.8223 0.8376 1.5860 1.6577 1.6945 1.7365 2.1363 2.1810 2.2883 2.3403 2.4169 2.4327 2.5845 2.6555 2.7154 2.8055 2.9705 3.0529 3.1725 3.1873 3.2917 3.3650 3.6226 3.6644 3.6804 3.7450 3.9703 4.0156 4.1371 4.1503 4.1939 4.2554 4.3079 4.3368 4.4631 4.5359 4.5999 4.6109 4.7340 4.8119 4.8749 4.9139 6.9740 6.9766 7.0383 7.1237 7.3796 7.3923 7.4679 7.5605 7.7010 7.7196 7.8239 7.8993 7.9741 8.0212 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 0.0000 0.0000 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 = 0.2857-0.0000-0.0000 ( 15882 PWs) bands (ev): -8.5245 -8.5245 -8.3209 -8.3209 -7.1533 -7.1533 -7.1212 -7.1212 -6.8871 -6.8871 -6.8280 -6.8280 -6.7116 -6.7116 -6.6968 -6.6968 -4.0153 -4.0153 -3.8769 -3.8769 -2.7242 -2.7242 -2.4814 -2.4814 0.3373 0.3373 0.4830 0.4830 0.5496 0.5496 0.7819 0.7819 1.0870 1.0870 1.3254 1.3254 1.8829 1.8829 1.9143 1.9143 2.2402 2.2402 2.3328 2.3328 2.4595 2.4595 2.6672 2.6672 3.0410 3.0410 3.1647 3.1647 3.3173 3.3173 3.5666 3.5666 3.7683 3.7683 3.9390 3.9390 4.0119 4.0119 4.2342 4.2342 4.4945 4.4945 4.6634 4.6634 4.6793 4.6793 4.9108 4.9108 7.0951 7.0951 7.5387 7.5387 7.6769 7.6769 7.8300 7.8300 7.9862 7.9862 8.0327 8.0327 8.1721 8.1721 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 0.0000 0.0000 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 = 0.2857-0.0000 0.1371 ( 15902 PWs) bands (ev): -8.4771 -8.4765 -8.3752 -8.3746 -7.1560 -7.1549 -7.1329 -7.1320 -6.9221 -6.9210 -6.8559 -6.8546 -6.6966 -6.6955 -6.6158 -6.6141 -4.0001 -3.9992 -3.9327 -3.9305 -2.6479 -2.6469 -2.5282 -2.5278 0.2813 0.2985 0.3226 0.3530 0.7308 0.7634 0.8564 0.8667 1.0513 1.0713 1.2009 1.2172 1.6652 1.6702 1.7532 1.8738 2.1420 2.2588 2.3588 2.4374 2.7218 2.7710 2.7975 3.0049 3.0952 3.1808 3.2850 3.3169 3.4301 3.4352 3.5398 3.5629 3.7439 3.7450 3.8864 3.8889 4.0282 4.0797 4.1095 4.1174 4.3316 4.3375 4.4465 4.4804 4.6195 4.6230 4.7777 4.8071 7.1775 7.2274 7.3519 7.3840 7.5096 7.5456 7.7298 7.7832 7.9980 8.0839 8.3280 8.4022 8.5499 8.5684 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 0.0000 0.0000 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 = 0.2857 0.1210-0.0000 ( 15896 PWs) bands (ev): -8.4915 -8.4913 -8.3455 -8.3453 -7.1741 -7.1705 -7.1688 -7.1670 -6.8969 -6.8961 -6.8171 -6.8170 -6.6847 -6.6827 -6.6750 -6.6745 -3.9877 -3.9861 -3.8886 -3.8872 -2.6847 -2.6806 -2.5137 -2.5108 0.3195 0.3541 0.4578 0.4612 0.5870 0.5960 0.8576 0.8664 1.0050 1.0492 1.2925 1.3112 1.7195 1.7524 1.8639 1.8783 2.1120 2.1845 2.2638 2.2720 2.4931 2.5431 2.8021 2.8629 2.9961 3.0076 3.1866 3.2496 3.4125 3.4138 3.6226 3.6351 3.7835 3.8718 3.9295 3.9475 3.9820 4.0633 4.2278 4.2566 4.4747 4.4866 4.5472 4.5949 4.6029 4.6361 4.8659 4.8961 6.8596 6.8869 7.3336 7.3743 7.5871 7.6870 7.7432 7.7661 8.0614 8.0875 8.1874 8.2035 8.5204 8.5210 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 0.0000 0.0000 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 = 0.2857 0.1210 0.1371 ( 15896 PWs) bands (ev): -8.4542 -8.4537 -8.3801 -8.3797 -7.2603 -7.2592 -7.1249 -7.1230 -6.9454 -6.9440 -6.7684 -6.7659 -6.6806 -6.6797 -6.6244 -6.6224 -3.9814 -3.9806 -3.9186 -3.9169 -2.6389 -2.6363 -2.5517 -2.5498 0.2566 0.2958 0.3178 0.3431 0.6683 0.7207 0.8188 0.8682 1.0492 1.1342 1.2462 1.2833 1.6676 1.7485 1.8597 1.9507 2.1272 2.1976 2.3680 2.4594 2.6267 2.7400 2.7946 2.8954 3.0011 3.0302 3.2203 3.3388 3.3862 3.4669 3.5173 3.6109 3.7626 3.8051 3.8597 3.9358 3.9824 4.0374 4.0898 4.1247 4.3152 4.3376 4.4589 4.5482 4.6119 4.6478 4.7567 4.8703 7.0936 7.1711 7.2790 7.3590 7.6787 7.7134 7.8024 7.8594 8.0659 8.1883 8.3127 8.3687 8.3960 8.4646 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 0.0000 0.0000 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 = 0.2857-0.2421-0.0000 ( 15912 PWs) bands (ev): -8.4155 -8.4154 -8.4133 -8.4126 -7.2038 -7.1991 -7.1985 -7.1956 -6.8620 -6.8618 -6.8614 -6.8612 -6.6561 -6.6526 -6.6509 -6.6495 -3.9326 -3.9282 -3.9269 -3.9267 -2.5969 -2.5940 -2.5922 -2.5851 0.3619 0.3751 0.3885 0.3966 0.7384 0.7467 0.7605 0.7800 1.1324 1.1326 1.1347 1.2064 1.6211 1.6455 1.7221 1.7949 2.2110 2.2246 2.2695 2.3448 2.4480 2.4917 2.6294 2.7022 3.2417 3.2456 3.2689 3.2741 3.4843 3.5339 3.5693 3.7341 3.7614 3.9232 3.9301 3.9761 4.0973 4.1743 4.2135 4.2579 4.3529 4.3943 4.5077 4.5269 4.6397 4.6484 4.6833 4.6902 6.9869 7.0362 7.0481 7.0690 7.5368 7.6122 7.6811 7.7451 8.1856 8.1878 8.2862 8.2879 8.4653 8.5399 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 0.0000 0.0000 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 = 0.2857-0.2421 0.1371 ( 15902 PWs) bands (ev): -8.4129 -8.4127 -8.4029 -8.4027 -7.3158 -7.3143 -7.1697 -7.1680 -6.9202 -6.9202 -6.7300 -6.7272 -6.6505 -6.6486 -6.6426 -6.6384 -3.9626 -3.9609 -3.9044 -3.9039 -2.6160 -2.6123 -2.5885 -2.5855 0.2948 0.2998 0.3067 0.3100 0.6485 0.6669 0.7260 0.7354 1.1896 1.2210 1.2760 1.2864 1.8105 1.8645 1.8864 2.0056 2.1170 2.2182 2.2936 2.3510 2.6207 2.7441 2.7739 2.8582 2.9755 3.0861 3.1254 3.2187 3.3685 3.3756 3.4459 3.4916 3.7522 3.7548 3.8457 3.8941 4.0113 4.0238 4.1015 4.1867 4.4057 4.4351 4.5073 4.5082 4.6359 4.6978 4.8042 4.8233 7.0887 7.1217 7.2350 7.2730 7.8298 7.9232 7.9319 7.9709 8.1423 8.1551 8.1620 8.2455 8.4452 8.5449 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 0.0000 0.0000 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 = 0.4286-0.0000-0.0000 ( 15904 PWs) bands (ev): -7.9981 -7.9981 -7.8375 -7.8375 -7.4562 -7.4562 -7.3692 -7.3692 -6.7333 -6.7333 -6.6742 -6.6742 -6.6556 -6.6556 -6.6238 -6.6238 -3.8400 -3.8400 -3.7554 -3.7554 -3.3211 -3.3211 -3.2049 -3.2049 0.1387 0.1387 0.2224 0.2224 0.2482 0.2482 0.3260 0.3260 1.1177 1.1177 1.4333 1.4333 1.5671 1.5671 1.8149 1.8149 2.2137 2.2137 2.3929 2.3929 2.5076 2.5076 2.5590 2.5590 2.9677 2.9677 3.2300 3.2300 3.3070 3.3070 3.4068 3.4068 3.5007 3.5007 3.6715 3.6715 3.9023 3.9023 4.0122 4.0122 4.2243 4.2243 4.2691 4.2691 4.4617 4.4617 4.4756 4.4756 7.2515 7.2515 7.6282 7.6282 8.0135 8.0135 8.2120 8.2120 8.2914 8.2914 8.4221 8.4221 8.5792 8.5792 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 0.0000 0.0000 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 = 0.4286-0.0000 0.1371 ( 15927 PWs) bands (ev): -7.9618 -7.9611 -7.8822 -7.8813 -7.4325 -7.4312 -7.3892 -7.3883 -6.7467 -6.7457 -6.7103 -6.7093 -6.6281 -6.6270 -6.6007 -6.5993 -3.8272 -3.8261 -3.7866 -3.7843 -3.2850 -3.2834 -3.2278 -3.2267 0.1778 0.1819 0.2096 0.2192 0.4262 0.4307 0.5500 0.5544 1.0304 1.0535 1.1053 1.1174 1.5272 1.5330 1.6044 1.6687 1.9030 1.9058 1.9999 2.0458 2.6117 2.6222 2.6736 2.7692 2.9739 3.0409 3.1461 3.1674 3.4095 3.4547 3.5117 3.5237 3.6203 3.6318 3.7196 3.7329 3.8754 3.9325 4.0418 4.0482 4.2474 4.2586 4.3499 4.3559 4.7935 4.8060 4.8981 4.9042 7.1809 7.2033 7.4622 7.4671 7.5374 7.5526 7.7535 7.7785 7.8657 7.9194 8.0611 8.0744 8.4958 8.5047 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 0.0000 0.0000 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 = 0.4286 0.1210-0.0000 ( 15925 PWs) bands (ev): -7.9720 -7.9717 -7.8571 -7.8569 -7.4467 -7.4463 -7.3870 -7.3866 -6.7254 -6.7251 -6.6790 -6.6788 -6.6546 -6.6546 -6.6366 -6.6365 -3.8241 -3.8213 -3.7650 -3.7630 -3.3078 -3.3039 -3.2259 -3.2230 0.1373 0.1543 0.2222 0.2340 0.2838 0.2950 0.3426 0.3482 1.2438 1.2541 1.4457 1.4864 1.5749 1.6159 1.7549 1.7815 2.1309 2.1648 2.2221 2.2955 2.4755 2.5546 2.5707 2.5727 2.9084 3.0134 3.1322 3.1739 3.2422 3.2746 3.3359 3.3766 3.5775 3.5796 3.7433 3.8329 3.8635 3.8661 3.9953 4.0188 4.1113 4.2086 4.2229 4.2823 4.3363 4.3534 4.3667 4.4321 7.3587 7.3774 7.7830 7.8016 7.9026 7.9046 8.1367 8.1796 8.2684 8.2979 8.3694 8.4170 8.5114 8.5244 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 0.0000 0.0000 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 = 0.4286 0.1210 0.1371 ( 15900 PWs) bands (ev): -7.9450 -7.9443 -7.8848 -7.8842 -7.4470 -7.4464 -7.3852 -7.3846 -6.7681 -6.7668 -6.6900 -6.6883 -6.6346 -6.6334 -6.6081 -6.6068 -3.8112 -3.8106 -3.7766 -3.7752 -3.2857 -3.2829 -3.2432 -3.2407 0.1667 0.1813 0.2187 0.2374 0.3834 0.4204 0.5139 0.5560 1.0629 1.1161 1.2050 1.2415 1.5574 1.6031 1.6413 1.6745 1.9446 1.9886 2.0942 2.1786 2.4744 2.5148 2.6636 2.7240 2.8961 2.9843 3.0739 3.1116 3.2634 3.3041 3.4453 3.4852 3.5492 3.6152 3.6911 3.7402 3.8305 3.8911 4.0428 4.0903 4.2084 4.2955 4.3857 4.4480 4.5929 4.6887 4.7613 4.8527 7.2227 7.2932 7.4081 7.4569 7.6665 7.6731 7.8223 7.8646 8.1019 8.1748 8.2420 8.2713 8.4941 8.5297 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 0.0000 0.0000 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 = 0.4286-0.2421-0.0000 ( 15932 PWs) bands (ev): -7.9133 -7.9130 -7.9093 -7.9089 -7.4241 -7.4221 -7.4181 -7.4172 -6.7020 -6.7016 -6.7009 -6.7005 -6.6523 -6.6505 -6.6505 -6.6491 -3.7944 -3.7880 -3.7870 -3.7868 -3.2734 -3.2678 -3.2657 -3.2618 0.1779 0.1933 0.1971 0.2097 0.3316 0.3488 0.3602 0.3701 1.3782 1.3849 1.4164 1.4856 1.6181 1.6370 1.7100 1.8125 2.0861 2.1409 2.1752 2.1837 2.4238 2.4964 2.5043 2.5231 3.0329 3.1136 3.1313 3.2199 3.2279 3.2403 3.2754 3.4502 3.4785 3.5585 3.5649 3.5966 3.7357 3.8903 3.9049 3.9638 4.1017 4.1856 4.2515 4.3453 4.3455 4.3651 4.4038 4.4100 7.5602 7.5701 7.6158 7.6679 8.0088 8.0229 8.0913 8.2109 8.2320 8.2453 8.2671 8.3249 8.4473 8.5016 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 0.0000 0.0000 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 = 0.4286-0.2421 0.1371 ( 15894 PWs) bands (ev): -7.9200 -7.9200 -7.8947 -7.8946 -7.4609 -7.4602 -7.3829 -7.3821 -6.7821 -6.7817 -6.6683 -6.6683 -6.6482 -6.6476 -6.6148 -6.6139 -3.7951 -3.7925 -3.7683 -3.7666 -3.2807 -3.2769 -3.2639 -3.2608 0.1644 0.1722 0.2716 0.2773 0.3153 0.3302 0.5253 0.5373 1.1622 1.1735 1.4287 1.4669 1.5339 1.5462 1.6128 1.6994 2.0368 2.0801 2.1979 2.2041 2.4126 2.4245 2.4859 2.4862 2.9493 2.9608 3.0594 3.1595 3.2187 3.2572 3.3434 3.3786 3.4904 3.5940 3.6837 3.7375 3.8343 3.8371 3.9901 4.0052 4.2908 4.2985 4.3740 4.4351 4.5486 4.5650 4.6131 4.6623 7.3291 7.3354 7.5223 7.5295 7.7998 7.8093 7.9481 7.9582 8.2778 8.3388 8.3517 8.4156 8.5891 8.6000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8673 ev ! total energy = -255.59863017 Ry Harris-Foulkes estimate = -255.59863016 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 12.42900058 Ry hartree contribution = 25.64533714 Ry xc contribution = -87.25410145 Ry ewald contribution = -206.41886644 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SbSI.save init_run : 12.97s CPU 23.83s WALL ( 1 calls) electrons : 426.05s CPU 437.13s WALL ( 1 calls) Called by init_run: wfcinit : 8.29s CPU 9.42s WALL ( 1 calls) potinit : 0.37s CPU 2.32s WALL ( 1 calls) Called by electrons: c_bands : 366.68s CPU 374.03s WALL ( 14 calls) sum_band : 48.11s CPU 49.42s WALL ( 14 calls) v_of_rho : 0.22s CPU 1.15s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.19s CPU 0.80s WALL ( 14 calls) newd : 10.95s CPU 11.31s WALL ( 14 calls) mix_rho : 0.63s CPU 2.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.25s CPU 1.38s WALL ( 696 calls) cegterg : 343.10s CPU 350.32s WALL ( 336 calls) Called by sum_band: sum_band:bec : 4.39s CPU 4.58s WALL ( 336 calls) addusdens : 4.04s CPU 4.13s WALL ( 14 calls) Called by *egterg: h_psi : 193.74s CPU 195.82s WALL ( 1410 calls) s_psi : 31.80s CPU 31.87s WALL ( 1410 calls) g_psi : 0.47s CPU 0.48s WALL ( 1050 calls) cdiaghg : 63.40s CPU 64.02s WALL ( 1362 calls) cegterg:over : 26.53s CPU 26.38s WALL ( 1050 calls) cegterg:upda : 10.79s CPU 11.05s WALL ( 1050 calls) cegterg:last : 5.32s CPU 5.39s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 128.32s CPU 129.26s WALL ( 1410 calls) h_psi:vnl : 64.74s CPU 65.79s WALL ( 1410 calls) add_vuspsi : 28.11s CPU 28.89s WALL ( 1410 calls) General routines calbec : 49.65s CPU 49.82s WALL ( 1746 calls) fft : 0.86s CPU 2.31s WALL ( 428 calls) ffts : 0.07s CPU 0.19s WALL ( 112 calls) fftw : 145.27s CPU 146.15s WALL ( 371320 calls) interpolate : 0.24s CPU 0.36s WALL ( 112 calls) Parallel routines fft_scatter : 90.07s CPU 90.51s WALL ( 371860 calls) PWSCF : 7m37.30s CPU 8m42.81s WALL This run was terminated on: 22:29:19 13Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=