Program PWSCF v.5.1.1 starts on 8Oct2015 at 22:38:10 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 74 24 7 5815 1110 167 Max 76 25 8 5820 1145 175 Sum 3559 1177 337 279185 53805 8185 bravais-lattice index = 14 lattice parameter (alat) = 7.9992 a.u. unit-cell volume = 726.9563 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 803.0000 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)= 7.999210 celldm(2)= 1.000000 celldm(3)= 1.639972 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 1.639972 ) 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 0.609767 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Se 6.00 78.96000 Se( 1.00) Na 9.00 22.98980 Na( 1.00) 6 Sym. Ops. (no 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 = 2 120 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 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. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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 0.1524417), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3048833), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1524417), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3048833), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1524417), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3048833), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1524417), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3048833), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1524417), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3048833), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1524417), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3048833), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1524417), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3048833), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1524417), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3048833), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1524417), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3048833), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1524417), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3048833), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1524417), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1524417), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1524417), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1524417), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1524417), 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 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 279185 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 53805 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 292, 44) NL pseudopotentials 0.14 Mb ( 146, 62) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5818) G-vector shells 0.02 Mb ( 2696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 292, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.08 Mb ( 62, 2, 44) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 35.99306, renormalised to 36.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 43.2 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 54.1 secs total energy = -345.16991170 Ry Harris-Foulkes estimate = -345.37692022 Ry estimated scf accuracy < 0.45072618 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.3 total cpu time spent up to now is 64.0 secs total energy = -345.24163721 Ry Harris-Foulkes estimate = -345.68278775 Ry estimated scf accuracy < 2.94520251 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.9 total cpu time spent up to now is 72.7 secs total energy = -345.37929382 Ry Harris-Foulkes estimate = -345.37093078 Ry estimated scf accuracy < 0.26297919 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 85.9 secs total energy = -345.30805402 Ry Harris-Foulkes estimate = -345.38123569 Ry estimated scf accuracy < 0.38957794 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.8 total cpu time spent up to now is 93.4 secs total energy = -345.36113659 Ry Harris-Foulkes estimate = -345.39614728 Ry estimated scf accuracy < 1.11920301 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.4 secs total energy = -345.34018035 Ry Harris-Foulkes estimate = -345.37039604 Ry estimated scf accuracy < 0.31362076 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 107.5 secs total energy = -345.35930205 Ry Harris-Foulkes estimate = -345.36354257 Ry estimated scf accuracy < 0.06593633 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.6 secs total energy = -345.36082943 Ry Harris-Foulkes estimate = -345.36095335 Ry estimated scf accuracy < 0.00380409 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.9 total cpu time spent up to now is 122.6 secs total energy = -345.36083663 Ry Harris-Foulkes estimate = -345.36091291 Ry estimated scf accuracy < 0.00112818 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-06, avg # of iterations = 3.3 total cpu time spent up to now is 130.9 secs total energy = -345.36092800 Ry Harris-Foulkes estimate = -345.36092271 Ry estimated scf accuracy < 0.00001920 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 3.7 total cpu time spent up to now is 142.8 secs total energy = -345.36092299 Ry Harris-Foulkes estimate = -345.36094957 Ry estimated scf accuracy < 0.00044901 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 150.7 secs total energy = -345.36093547 Ry Harris-Foulkes estimate = -345.36093555 Ry estimated scf accuracy < 0.00000512 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 1.2 total cpu time spent up to now is 157.9 secs total energy = -345.36093627 Ry Harris-Foulkes estimate = -345.36093594 Ry estimated scf accuracy < 0.00000082 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 165.7 secs total energy = -345.36093656 Ry Harris-Foulkes estimate = -345.36093643 Ry estimated scf accuracy < 0.00000126 Ry iteration # 15 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 1.0 total cpu time spent up to now is 172.7 secs total energy = -345.36093673 Ry Harris-Foulkes estimate = -345.36093660 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 3.7 total cpu time spent up to now is 181.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6707 PWs) bands (ev): -74.9679 -74.9679 -47.5618 -47.5618 -44.5926 -44.5926 -43.3777 -43.3777 -43.2646 -43.2646 -19.6081 -19.6081 -19.4321 -19.4321 -19.4273 -19.4273 -9.1334 -9.1334 -7.5566 -7.5566 0.3025 0.3025 0.8965 0.8965 1.0458 1.0458 2.1149 2.1149 3.3096 3.3096 3.3987 3.3987 4.0751 4.0751 4.2611 4.2611 5.0624 5.0624 5.4277 5.4277 5.4817 5.4817 5.8326 5.8326 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 0.0246 0.0246 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 0.1524 ( 6772 PWs) bands (ev): -74.9680 -74.9680 -47.5618 -47.5618 -44.5928 -44.5928 -43.3780 -43.3780 -43.2647 -43.2647 -19.6082 -19.6082 -19.4322 -19.4322 -19.4275 -19.4275 -9.1226 -9.1226 -7.5769 -7.5769 0.4844 0.4844 0.9039 0.9039 1.0457 1.0458 1.8535 1.8535 3.2829 3.2829 3.3712 3.3742 4.1326 4.1326 4.3209 4.3273 4.7938 4.7938 5.3862 5.3862 5.4433 5.4474 6.3311 6.3311 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3049 ( 6766 PWs) bands (ev): -74.9680 -74.9680 -47.5618 -47.5618 -44.5928 -44.5928 -43.3780 -43.3780 -43.2647 -43.2647 -19.6082 -19.6082 -19.4322 -19.4322 -19.4275 -19.4275 -9.1115 -9.1115 -7.5975 -7.5975 0.7378 0.7378 0.9596 0.9596 1.0457 1.0457 1.4727 1.4727 3.2589 3.2589 3.3492 3.3492 4.1898 4.1898 4.3883 4.3883 4.6616 4.6616 5.3523 5.3523 5.4056 5.4056 6.6836 6.6836 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 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 0.1443-0.0000 ( 6732 PWs) bands (ev): -74.9679 -74.9679 -47.5618 -47.5618 -44.5928 -44.5927 -43.3779 -43.3779 -43.2647 -43.2647 -19.6088 -19.6085 -19.4330 -19.4330 -19.4275 -19.4272 -9.0843 -9.0833 -7.5271 -7.5268 0.3826 0.4115 0.7020 0.7372 0.9969 0.9986 2.1130 2.1268 3.1890 3.1897 3.3558 3.3598 3.8670 3.8881 4.1225 4.1321 4.7686 4.8172 5.0921 5.1385 5.3251 5.3400 6.6259 6.6364 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 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1524 ( 6742 PWs) bands (ev): -74.9679 -74.9679 -47.5618 -47.5618 -44.5928 -44.5928 -43.3780 -43.3779 -43.2647 -43.2647 -19.6088 -19.6085 -19.4330 -19.4330 -19.4276 -19.4273 -9.0746 -9.0736 -7.5446 -7.5444 0.4992 0.5215 0.7373 0.7569 0.9998 1.0016 1.9050 1.9072 3.1796 3.1977 3.3307 3.3343 3.9338 3.9555 4.1923 4.1953 4.7162 4.7275 5.0494 5.0520 5.2852 5.2960 6.9515 6.9539 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 0.9988 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3049 ( 6780 PWs) bands (ev): -74.9679 -74.9679 -47.5618 -47.5618 -44.5930 -44.5929 -43.3782 -43.3781 -43.2648 -43.2648 -19.6089 -19.6086 -19.4331 -19.4331 -19.4277 -19.4274 -9.0649 -9.0638 -7.5621 -7.5620 0.5650 0.5971 0.8338 0.9129 1.0101 1.0265 1.6035 1.6450 3.1681 3.2002 3.3147 3.3154 3.9965 4.0216 4.2539 4.2614 4.6890 4.6941 4.9671 4.9926 5.2339 5.2497 7.2714 7.2893 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 0.8907 0.5630 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 ( 6738 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5929 -44.5929 -43.3781 -43.3780 -43.2650 -43.2650 -19.6100 -19.6096 -19.4353 -19.4352 -19.4275 -19.4272 -8.9601 -8.9587 -7.4539 -7.4534 0.1483 0.1668 0.7248 0.7482 1.0058 1.0063 2.0894 2.1287 2.6834 2.7195 3.3003 3.3100 3.6209 3.6347 3.9689 3.9824 4.3522 4.3851 4.7938 4.8192 5.0487 5.0736 7.5185 7.5317 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 0.9841 0.9584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1524 ( 6742 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5930 -44.5929 -43.3781 -43.3780 -43.2650 -43.2650 -19.6100 -19.6096 -19.4353 -19.4352 -19.4275 -19.4272 -8.9535 -8.9520 -7.4644 -7.4641 0.1000 0.1145 0.8167 0.8336 1.0171 1.0190 1.9538 1.9661 2.8020 2.8058 3.2741 3.2831 3.6882 3.7111 4.0365 4.0449 4.3890 4.4133 4.7221 4.7397 5.0005 5.0195 7.6482 7.6610 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 0.3004 0.1881 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3049 ( 6750 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5930 -44.5929 -43.3782 -43.3780 -43.2650 -43.2650 -19.6100 -19.6097 -19.4353 -19.4352 -19.4275 -19.4272 -8.9472 -8.9457 -7.4740 -7.4739 0.0421 0.0446 0.9079 0.9375 1.0706 1.0720 1.7636 1.8119 2.8617 2.9069 3.2648 3.2687 3.7260 3.7696 4.0895 4.1054 4.4337 4.4679 4.7002 4.7090 4.9395 4.9640 7.8130 7.8236 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 0.0087 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6732 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5930 -44.5930 -43.3782 -43.3781 -43.2652 -43.2652 -19.6111 -19.6109 -19.4376 -19.4375 -19.4273 -19.4271 -8.8282 -8.8271 -7.3781 -7.3778 -0.3055 -0.3005 0.9643 0.9690 1.1659 1.1744 1.9646 2.0693 2.1738 2.2727 3.2568 3.2638 3.5702 3.5888 3.8683 3.8827 4.0628 4.1015 4.3719 4.3981 4.7968 4.8152 7.8093 7.8176 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 0.0585 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1524 ( 6732 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2652 -43.2652 -19.6111 -19.6109 -19.4376 -19.4375 -19.4273 -19.4271 -8.8251 -8.8240 -7.3808 -7.3805 -0.3607 -0.3528 0.9519 0.9664 1.1276 1.1395 1.8863 1.9415 2.4308 2.4632 3.2410 3.2487 3.6646 3.6892 3.9197 3.9296 4.0620 4.0973 4.4311 4.4564 4.7469 4.7609 7.7766 7.7917 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 0.9996 0.9991 0.0622 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3049 ( 6746 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5931 -44.5930 -43.3782 -43.3781 -43.2653 -43.2653 -19.6112 -19.6109 -19.4376 -19.4375 -19.4273 -19.4271 -8.8226 -8.8214 -7.3822 -7.3821 -0.4203 -0.4196 0.9481 0.9586 1.1138 1.1208 1.8536 1.8928 2.5696 2.6043 3.2399 3.2439 3.6843 3.7310 3.9489 3.9714 4.0704 4.1045 4.6337 4.6384 4.6882 4.7116 7.7481 7.7510 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 0.9963 0.9810 0.0345 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6696 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5930 -44.5930 -43.3781 -43.3781 -43.2652 -43.2652 -19.6114 -19.6114 -19.4383 -19.4383 -19.4271 -19.4271 -8.7706 -8.7706 -7.3458 -7.3458 -0.4850 -0.4850 0.9839 0.9839 1.3755 1.3755 1.9004 1.9004 2.0780 2.0780 3.2408 3.2408 3.7093 3.7093 3.7868 3.7868 3.8828 3.8828 4.2036 4.2036 4.7002 4.7002 7.8262 7.8262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1524 ( 6722 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5930 -44.5930 -43.3782 -43.3782 -43.2653 -43.2653 -19.6115 -19.6115 -19.4384 -19.4384 -19.4271 -19.4271 -8.7695 -8.7694 -7.3444 -7.3443 -0.5458 -0.5414 0.9698 0.9822 1.2094 1.2415 1.8294 1.9316 2.2861 2.3501 3.2372 3.2396 3.7559 3.7806 3.8239 3.8395 3.9090 3.9185 4.3553 4.3650 4.6485 4.6537 7.6682 7.6748 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 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3049 ( 6748 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5931 -43.3783 -43.3783 -43.2654 -43.2654 -19.6115 -19.6115 -19.4385 -19.4385 -19.4272 -19.4272 -8.7683 -8.7683 -7.3428 -7.3428 -0.5985 -0.5985 0.9584 0.9584 1.1163 1.1163 1.8935 1.8935 2.5076 2.5076 3.2374 3.2374 3.7936 3.7936 3.8465 3.8465 3.9443 3.9443 4.5788 4.5788 4.6069 4.6069 7.7446 7.7446 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6735 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5929 -44.5928 -43.3780 -43.3779 -43.2650 -43.2649 -19.6096 -19.6093 -19.4347 -19.4346 -19.4275 -19.4272 -8.9974 -8.9959 -7.4756 -7.4751 0.3097 0.3471 0.6136 0.6566 0.9788 0.9807 2.1033 2.1326 2.8717 2.8964 3.2862 3.2928 3.6708 3.7059 3.9549 3.9910 4.4750 4.5301 4.8306 4.8521 5.1257 5.1626 7.4437 7.4547 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 0.9943 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1524 ( 6740 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5929 -44.5928 -43.3781 -43.3780 -43.2649 -43.2649 -19.6097 -19.6093 -19.4346 -19.4345 -19.4276 -19.4272 -8.9900 -8.9885 -7.4879 -7.4876 0.2526 0.2663 0.7601 0.7883 0.9786 1.0170 1.9355 1.9522 2.9328 2.9568 3.2669 3.2754 3.7273 3.7670 4.0368 4.0617 4.4654 4.5022 4.8373 4.8432 5.0564 5.0878 7.6378 7.6454 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 0.2964 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3049 ( 6730 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5929 -44.5928 -43.3781 -43.3779 -43.2649 -43.2648 -19.6096 -19.6093 -19.4346 -19.4345 -19.4276 -19.4272 -8.9825 -8.9809 -7.5002 -7.5001 0.2124 0.2270 0.8595 0.8883 1.0360 1.0630 1.7345 1.7839 2.9749 3.0333 3.2446 3.2756 3.7705 3.8199 4.1117 4.1315 4.5872 4.6204 4.6944 4.6968 4.9614 4.9919 7.9811 8.0101 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 0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6739 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5931 -44.5929 -43.3782 -43.3781 -43.2652 -43.2651 -19.6108 -19.6105 -19.4369 -19.4367 -19.4275 -19.4272 -8.8685 -8.8667 -7.4004 -7.4000 -0.0900 -0.0763 0.8084 0.8188 1.0653 1.0708 2.0366 2.1074 2.3935 2.4605 3.1678 3.1767 3.5658 3.6090 3.8150 3.8583 4.1686 4.2202 4.4617 4.4787 4.8537 4.8991 8.2105 8.2331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1524 ( 6738 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5931 -44.5929 -43.3782 -43.3781 -43.2652 -43.2651 -19.6108 -19.6105 -19.4369 -19.4367 -19.4275 -19.4272 -8.8644 -8.8625 -7.4054 -7.4051 -0.1507 -0.1331 0.7849 0.8374 1.0627 1.1309 1.9468 1.9705 2.5623 2.5981 3.1601 3.1918 3.6258 3.6723 3.9007 3.9282 4.1591 4.2001 4.4889 4.5117 4.8145 4.8474 8.2213 8.2344 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 0.9999 0.9992 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3049 ( 6734 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5930 -44.5929 -43.3782 -43.3781 -43.2652 -43.2651 -19.6108 -19.6105 -19.4368 -19.4367 -19.4275 -19.4272 -8.8605 -8.8586 -7.4097 -7.4096 -0.2155 -0.1968 0.8086 0.8423 1.0919 1.1390 1.8535 1.9035 2.6527 2.7307 3.1684 3.2358 3.6422 3.7047 3.9673 3.9882 4.1787 4.2089 4.5775 4.6001 4.7455 4.7743 8.3001 8.3278 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 0.9858 0.9377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6718 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2654 -43.2652 -19.6115 -19.6114 -19.4384 -19.4382 -19.4273 -19.4272 -8.7728 -8.7708 -7.3455 -7.3453 -0.3682 -0.3539 0.7980 0.8031 1.3477 1.3575 1.9220 2.0048 2.1075 2.1809 3.0772 3.0874 3.5542 3.6196 3.7723 3.7864 3.9505 4.0027 4.2199 4.2520 4.6225 4.6679 8.3399 8.3644 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 0.9958 0.8380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1524 ( 6734 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2654 -43.2652 -19.6116 -19.6114 -19.4384 -19.4382 -19.4274 -19.4272 -8.7713 -8.7694 -7.3448 -7.3446 -0.4269 -0.4077 0.7657 0.8005 1.2082 1.2617 1.8873 1.9569 2.3352 2.3953 3.0944 3.1369 3.5901 3.6632 3.8554 3.8694 3.9738 4.0265 4.2987 4.3258 4.5974 4.6319 8.2168 8.2324 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 0.9773 0.4740 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3049 ( 6724 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2654 -43.2652 -19.6116 -19.6114 -19.4384 -19.4382 -19.4273 -19.4272 -8.7701 -8.7681 -7.3434 -7.3433 -0.4873 -0.4657 0.7522 0.7966 1.1130 1.1651 1.9169 1.9411 2.4569 2.5410 3.1314 3.2151 3.5935 3.6707 3.8579 3.8902 4.0002 4.0673 4.4581 4.4877 4.6247 4.6433 8.2367 8.2512 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 0.8613 0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6736 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5932 -44.5930 -43.3783 -43.3781 -43.2655 -43.2652 -19.6116 -19.6113 -19.4383 -19.4381 -19.4275 -19.4273 -8.7744 -8.7716 -7.3452 -7.3449 -0.1976 -0.1684 0.5527 0.5699 1.3302 1.3407 1.9643 2.0480 2.2395 2.3129 2.8573 2.8806 3.4896 3.5596 3.7773 3.7971 4.0221 4.0308 4.2281 4.2366 4.5866 4.6430 9.1451 9.2312 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 0.5548 0.3956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1524 ( 6726 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2655 -43.2652 -19.6116 -19.6113 -19.4383 -19.4381 -19.4275 -19.4273 -8.7729 -8.7701 -7.3445 -7.3443 -0.2655 -0.2264 0.5222 0.5659 1.2323 1.2799 1.9580 1.9827 2.3781 2.4536 2.9135 2.9902 3.5026 3.5773 3.9002 3.9218 4.0074 4.0185 4.2828 4.3082 4.5889 4.6321 8.8488 8.8883 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 0.9999 0.9995 0.7856 0.6173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3049 ( 6714 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5929 -43.3782 -43.3781 -43.2654 -43.2651 -19.6115 -19.6113 -19.4383 -19.4380 -19.4275 -19.4273 -8.7714 -8.7686 -7.3439 -7.3438 -0.3296 -0.2838 0.5057 0.5649 1.1533 1.2004 1.9464 1.9806 2.4334 2.5561 3.0249 3.1475 3.5036 3.5800 3.8920 3.9566 3.9951 4.0795 4.4010 4.4385 4.6128 4.6426 8.5890 8.6043 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 0.9999 0.9935 0.9006 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6718 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5932 -44.5930 -43.3782 -43.3781 -43.2655 -43.2651 -19.6119 -19.6117 -19.4388 -19.4386 -19.4275 -19.4274 -8.7346 -8.7314 -7.3217 -7.3216 -0.1899 -0.1421 0.3619 0.3950 1.4871 1.4909 1.9507 1.9662 2.2424 2.2635 2.6715 2.7060 3.4318 3.5096 3.7879 3.8001 4.0122 4.0275 4.1775 4.1994 4.3993 4.4625 8.9156 8.9304 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 0.7193 0.4552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1524 ( 6705 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5929 -43.3782 -43.3781 -43.2655 -43.2651 -19.6118 -19.6117 -19.4388 -19.4386 -19.4275 -19.4274 -8.7342 -8.7309 -7.3189 -7.3188 -0.2597 -0.1961 0.3275 0.3915 1.3102 1.3491 1.9529 1.9967 2.3086 2.4093 2.7822 2.8850 3.4229 3.5021 3.9170 3.9673 4.0691 4.1055 4.1732 4.1989 4.4122 4.4661 8.9243 8.9568 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 0.9996 0.9859 0.0377 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3049 ( 6700 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5929 -43.3782 -43.3781 -43.2655 -43.2651 -19.6118 -19.6116 -19.4388 -19.4385 -19.4275 -19.4274 -8.7337 -8.7304 -7.3161 -7.3160 -0.3272 -0.2536 0.3059 0.3924 1.1899 1.2352 1.9826 1.9917 2.3259 2.4586 2.9660 3.0963 3.4137 3.4940 3.8616 3.9193 4.0967 4.1595 4.3455 4.3867 4.5025 4.5248 8.6067 8.6125 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 0.9996 0.0051 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1524 ( 6742 PWs) bands (ev): -74.9679 -74.9679 -47.5618 -47.5618 -44.5928 -44.5928 -43.3780 -43.3779 -43.2647 -43.2647 -19.6088 -19.6085 -19.4330 -19.4330 -19.4276 -19.4273 -9.0747 -9.0737 -7.5444 -7.5442 0.4838 0.4853 0.7707 0.7851 1.0010 1.0050 1.8908 1.9034 3.1738 3.1915 3.3362 3.3366 3.9332 3.9586 4.1842 4.1986 4.6784 4.7002 5.1088 5.1105 5.2778 5.2981 6.9287 6.9386 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 0.9988 0.9925 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 0.1524 ( 6742 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5930 -44.5929 -43.3781 -43.3780 -43.2650 -43.2650 -19.6100 -19.6096 -19.4353 -19.4352 -19.4275 -19.4272 -8.9539 -8.9524 -7.4634 -7.4632 0.0753 0.0780 0.8545 0.8845 1.0265 1.0339 1.9109 1.9424 2.7742 2.7966 3.2869 3.2923 3.6756 3.7116 4.0203 4.0412 4.3254 4.3652 4.8758 4.8844 4.9949 5.0281 7.5378 7.5469 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 0.5857 0.2339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1524 ( 6732 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2652 -43.2652 -19.6111 -19.6109 -19.4376 -19.4375 -19.4273 -19.4271 -8.8257 -8.8245 -7.3794 -7.3793 -0.3731 -0.3707 0.9560 0.9720 1.1568 1.1807 1.8604 1.9403 2.3819 2.4311 3.2537 3.2570 3.6228 3.6661 3.8996 3.9226 4.0442 4.0898 4.5842 4.5935 4.7435 4.7693 7.5927 7.5971 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 0.9999 0.9995 0.1970 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1524 ( 6738 PWs) bands (ev): -74.9679 -74.9679 -47.5617 -47.5617 -44.5931 -44.5929 -43.3782 -43.3781 -43.2652 -43.2651 -19.6108 -19.6105 -19.4369 -19.4367 -19.4275 -19.4272 -8.8647 -8.8628 -7.4047 -7.4044 -0.1631 -0.1478 0.8095 0.8435 1.0837 1.1345 1.9237 1.9658 2.5424 2.5821 3.1679 3.1952 3.6077 3.6633 3.8962 3.9353 4.1352 4.1817 4.5678 4.5734 4.8267 4.8630 8.0800 8.0935 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 0.9999 0.9986 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1524 ( 6734 PWs) bands (ev): -74.9679 -74.9679 -47.5616 -47.5616 -44.5931 -44.5930 -43.3782 -43.3781 -43.2654 -43.2652 -19.6116 -19.6114 -19.4384 -19.4383 -19.4274 -19.4272 -8.7716 -8.7696 -7.3442 -7.3441 -0.4327 -0.4143 0.7782 0.7992 1.2192 1.2642 1.8848 1.9737 2.3069 2.3721 3.0988 3.1372 3.5653 3.6399 3.8581 3.8794 3.9846 4.0264 4.3454 4.3511 4.6086 4.6457 8.0932 8.1069 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 0.9512 0.4753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0250 ev ! total energy = -345.36093686 Ry Harris-Foulkes estimate = -345.36093674 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -280.29886991 Ry hartree contribution = 147.22078253 Ry xc contribution = -47.60391927 Ry ewald contribution = -164.67847605 Ry smearing contrib. (-TS) = -0.00045417 Ry convergence has been achieved in 16 iterations Writing output data file NaMnSe2.save init_run : 7.18s CPU 17.41s WALL ( 1 calls) electrons : 136.15s CPU 138.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 3.77s WALL ( 1 calls) potinit : 0.71s CPU 1.87s WALL ( 1 calls) Called by electrons: c_bands : 106.28s CPU 107.15s WALL ( 16 calls) sum_band : 23.63s CPU 24.00s WALL ( 16 calls) v_of_rho : 1.04s CPU 1.69s WALL ( 17 calls) v_h : 0.14s CPU 0.14s WALL ( 17 calls) v_xc : 0.89s CPU 1.25s WALL ( 17 calls) newd : 4.92s CPU 5.08s WALL ( 17 calls) mix_rho : 0.73s CPU 1.38s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.38s WALL ( 1155 calls) cegterg : 102.98s CPU 103.63s WALL ( 560 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.59s WALL ( 560 calls) addusdens : 2.52s CPU 2.53s WALL ( 16 calls) Called by *egterg: h_psi : 74.64s CPU 76.26s WALL ( 1788 calls) s_psi : 2.37s CPU 2.45s WALL ( 1788 calls) g_psi : 0.13s CPU 0.13s WALL ( 1193 calls) cdiaghg : 12.27s CPU 12.13s WALL ( 1753 calls) cegterg:over : 6.30s CPU 5.91s WALL ( 1193 calls) cegterg:upda : 0.97s CPU 1.40s WALL ( 1193 calls) cegterg:last : 0.63s CPU 0.86s WALL ( 560 calls) Called by h_psi: h_psi:vloc : 68.85s CPU 69.67s WALL ( 1788 calls) h_psi:vnl : 5.63s CPU 6.34s WALL ( 1788 calls) add_vuspsi : 1.38s CPU 2.03s WALL ( 1788 calls) General routines calbec : 6.06s CPU 5.86s WALL ( 2348 calls) fft : 1.56s CPU 2.88s WALL ( 511 calls) ffts : 0.06s CPU 0.13s WALL ( 132 calls) fftw : 75.10s CPU 75.64s WALL ( 270152 calls) interpolate : 0.35s CPU 0.42s WALL ( 132 calls) Parallel routines fft_scatter : 47.01s CPU 47.21s WALL ( 270795 calls) PWSCF : 2m33.16s CPU 3m16.55s WALL This run was terminated on: 22:41:26 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=