Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:34 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 32 26 7 1708 1278 189 Max 33 27 8 1715 1293 196 Sum 2323 1921 541 123089 92625 13803 bravais-lattice index = 14 lattice parameter (alat) = 9.4916 a.u. unit-cell volume = 1249.8756 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 9.491556 celldm(2)= 1.000000 celldm(3)= 1.463412 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.048527 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.048527 0.998822 0.000000 ) a(3) = ( 0.000000 0.000000 1.463412 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.048584 -0.000000 ) b(2) = ( 0.000000 1.001180 -0.000000 ) b(3) = ( 0.000000 0.000000 0.683335 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 3 for Na read from file: /users/gautes/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 PseudoPot. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7317058 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7317058 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 20 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 0.2277783), wk = 0.0416667 k( 3) = ( 0.0000000 0.2502949 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2502949 0.2277783), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5005898 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5005898 0.2277783), wk = 0.0416667 k( 7) = ( 0.2500000 0.0121461 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0121461 0.2277783), wk = 0.0833333 k( 9) = ( 0.2500000 0.2624410 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2624410 0.2277783), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4884436 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4884436 0.2277783), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2381488 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2381488 0.2277783), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0242922 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0242922 0.2277783), wk = 0.0416667 k( 17) = ( -0.5000000 0.2260026 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2260026 0.2277783), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5248820 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5248820 0.2277783), wk = 0.0416667 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 = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 123089 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 92625 G-vectors FFT dimensions: ( 50, 50, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 338, 100) NL pseudopotentials 0.54 Mb ( 169, 208) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1710) G-vector shells 0.01 Mb ( 822) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 338, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.63 Mb ( 208, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.98726, renormalised to 84.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 18.5 secs total energy = -583.94674290 Ry Harris-Foulkes estimate = -586.80981378 Ry estimated scf accuracy < 3.68306313 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 3.5 total cpu time spent up to now is 35.8 secs total energy = -584.55723365 Ry Harris-Foulkes estimate = -587.42652531 Ry estimated scf accuracy < 6.39733139 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.4 secs total energy = -585.81246174 Ry Harris-Foulkes estimate = -585.86729843 Ry estimated scf accuracy < 0.13210401 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.9 total cpu time spent up to now is 61.9 secs total energy = -585.83859206 Ry Harris-Foulkes estimate = -585.84310517 Ry estimated scf accuracy < 0.01270231 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 5.2 total cpu time spent up to now is 77.6 secs total energy = -585.84161628 Ry Harris-Foulkes estimate = -585.84214667 Ry estimated scf accuracy < 0.00130689 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 2.5 total cpu time spent up to now is 89.0 secs total energy = -585.84175735 Ry Harris-Foulkes estimate = -585.84180370 Ry estimated scf accuracy < 0.00010755 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.6 total cpu time spent up to now is 102.7 secs total energy = -585.84180320 Ry Harris-Foulkes estimate = -585.84180551 Ry estimated scf accuracy < 0.00000573 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-09, avg # of iterations = 3.1 total cpu time spent up to now is 115.0 secs total energy = -585.84180490 Ry Harris-Foulkes estimate = -585.84180506 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-10, avg # of iterations = 2.8 total cpu time spent up to now is 125.8 secs total energy = -585.84180495 Ry Harris-Foulkes estimate = -585.84180496 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 3.7 total cpu time spent up to now is 143.1 secs total energy = -585.84180499 Ry Harris-Foulkes estimate = -585.84180499 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 154.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11581 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0679 -20.0679 -20.0471 -20.0471 -19.7049 -19.7049 -19.6380 -19.6380 -17.9865 -17.9865 -17.9798 -17.9798 -17.8284 -17.8284 -17.8175 -17.8175 -17.7841 -17.7841 -17.7704 -17.7704 -16.6670 -16.6670 -16.2916 -16.2916 -14.9711 -14.9711 -14.4637 -14.4637 -8.4766 -8.4766 -7.7820 -7.7820 -3.8744 -3.8744 -3.7504 -3.7504 -2.8179 -2.8179 -2.3246 -2.3246 -2.0697 -2.0697 -1.5429 -1.5429 -0.9426 -0.9426 -0.9412 -0.9412 -0.8293 -0.8293 -0.8062 -0.8062 -0.7677 -0.7677 -0.6962 -0.6962 -0.6655 -0.6655 -0.2547 -0.2547 -0.2024 -0.2024 0.7057 0.7057 0.9389 0.9389 1.4275 1.4275 1.4816 1.4816 1.5168 1.5168 1.5791 1.5791 1.6044 1.6044 1.7510 1.7510 2.1352 2.1352 7.3814 7.3814 7.6142 7.6142 8.0749 8.0749 8.1086 8.1086 8.4098 8.4098 9.2905 9.2905 10.4111 10.4111 12.1561 12.1561 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 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 0.2278 ( 11598 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0620 -20.0620 -20.0516 -20.0516 -19.6887 -19.6887 -19.6553 -19.6553 -17.9834 -17.9834 -17.9801 -17.9801 -17.8231 -17.8231 -17.8144 -17.8144 -17.7901 -17.7901 -17.7805 -17.7805 -16.5883 -16.5883 -16.4053 -16.4053 -14.8241 -14.8241 -14.5751 -14.5751 -8.3086 -8.3086 -7.9612 -7.9612 -3.8423 -3.8423 -3.7792 -3.7792 -2.6288 -2.6288 -2.3441 -2.3441 -2.0787 -2.0787 -1.6260 -1.6260 -0.9413 -0.9413 -0.9087 -0.9087 -0.8561 -0.8561 -0.8270 -0.8270 -0.7973 -0.7973 -0.6824 -0.6824 -0.6557 -0.6557 -0.3895 -0.3895 -0.2384 -0.2384 -0.0414 -0.0414 1.4892 1.4892 1.4945 1.4945 1.5096 1.5096 1.5439 1.5439 1.6593 1.6593 1.7301 1.7301 1.8971 1.8971 2.1982 2.1982 7.3260 7.3260 7.4318 7.4318 7.8212 7.8212 7.9776 7.9776 8.7047 8.7047 9.5013 9.5013 10.5778 10.5778 11.5960 11.5960 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 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 0.2503-0.0000 ( 11579 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0498 -20.0498 -19.9993 -19.9993 -19.7131 -19.7131 -19.6943 -19.6943 -17.9856 -17.9856 -17.9815 -17.9815 -17.8275 -17.8275 -17.8189 -17.8189 -17.7899 -17.7899 -17.7678 -17.7678 -16.6471 -16.6471 -16.3199 -16.3199 -14.9471 -14.9471 -14.4849 -14.4849 -8.4949 -8.4949 -7.7150 -7.7150 -4.0344 -4.0344 -3.8868 -3.8868 -2.8956 -2.8956 -2.3574 -2.3574 -2.1194 -2.1194 -1.4315 -1.4315 -1.1228 -1.1228 -0.9375 -0.9375 -0.7194 -0.7194 -0.6976 -0.6976 -0.6853 -0.6853 -0.5628 -0.5628 -0.5542 -0.5542 -0.2132 -0.2132 -0.1563 -0.1563 0.8048 0.8048 0.9362 0.9362 1.1168 1.1168 1.4698 1.4698 1.6100 1.6100 1.6438 1.6438 1.7640 1.7640 1.7689 1.7689 2.1336 2.1336 7.1948 7.1948 7.4247 7.4247 8.0060 8.0060 8.0969 8.0969 8.4004 8.4004 9.6718 9.6718 10.6902 10.6902 12.4549 12.4549 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 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 0.2503 0.2278 ( 11600 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0352 -20.0352 -20.0098 -20.0098 -19.7108 -19.7108 -19.7015 -19.7015 -17.9863 -17.9863 -17.9773 -17.9773 -17.8264 -17.8264 -17.8129 -17.8129 -17.7905 -17.7905 -17.7776 -17.7776 -16.5797 -16.5797 -16.4195 -16.4195 -14.8156 -14.8156 -14.5880 -14.5880 -8.3078 -8.3078 -7.9180 -7.9180 -3.9976 -3.9976 -3.9227 -3.9227 -2.6801 -2.6801 -2.3606 -2.3606 -2.1274 -2.1274 -1.6741 -1.6741 -1.0302 -1.0302 -0.9128 -0.9128 -0.8201 -0.8201 -0.7365 -0.7365 -0.6874 -0.6874 -0.6116 -0.6116 -0.4767 -0.4767 -0.3218 -0.3218 -0.1271 -0.1271 0.0908 0.0908 1.2366 1.2366 1.3959 1.3959 1.5837 1.5837 1.6644 1.6644 1.7063 1.7063 1.7535 1.7535 1.9158 1.9158 2.2336 2.2336 7.2019 7.2019 7.3543 7.3543 7.7667 7.7667 7.9851 7.9851 8.6601 8.6601 9.4772 9.4772 11.0300 11.0300 11.9011 11.9011 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 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 = 0.0000-0.5006 0.0000 ( 11582 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0304 -20.0304 -19.9210 -19.9210 -19.7812 -19.7812 -19.7222 -19.7222 -17.9929 -17.9929 -17.9781 -17.9781 -17.8309 -17.8309 -17.8233 -17.8233 -17.7910 -17.7910 -17.7587 -17.7587 -16.6263 -16.6263 -16.3500 -16.3500 -14.9208 -14.9208 -14.5086 -14.5086 -8.5105 -8.5105 -7.6487 -7.6487 -4.1847 -4.1847 -4.0100 -4.0100 -2.9587 -2.9587 -2.3940 -2.3940 -2.1626 -2.1626 -1.3875 -1.3875 -1.1827 -1.1827 -0.8301 -0.8301 -0.7451 -0.7451 -0.7138 -0.7138 -0.5523 -0.5523 -0.4745 -0.4745 -0.3978 -0.3978 -0.2351 -0.2351 -0.0330 -0.0330 0.8957 0.8957 0.9336 0.9336 0.9637 0.9637 1.4531 1.4531 1.5992 1.5992 1.6611 1.6611 1.8072 1.8072 1.9237 1.9237 2.1319 2.1319 6.9988 6.9988 7.1883 7.1883 8.0040 8.0040 8.1345 8.1345 8.4128 8.4128 9.8676 9.8676 11.5759 11.5759 11.8237 11.8237 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 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 = 0.0000-0.5006 0.2278 ( 11586 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0037 -20.0037 -19.9490 -19.9490 -19.7668 -19.7668 -19.7373 -19.7373 -17.9863 -17.9863 -17.9787 -17.9787 -17.8230 -17.8230 -17.8202 -17.8202 -17.7903 -17.7903 -17.7719 -17.7719 -16.5704 -16.5704 -16.4347 -16.4347 -14.8058 -14.8058 -14.6022 -14.6022 -8.3054 -8.3054 -7.8751 -7.8751 -4.1399 -4.1399 -4.0513 -4.0513 -2.7299 -2.7299 -2.3845 -2.3845 -2.1730 -2.1730 -1.7274 -1.7274 -1.1037 -1.1037 -0.8644 -0.8644 -0.7581 -0.7581 -0.7385 -0.7385 -0.5608 -0.5608 -0.5287 -0.5287 -0.3436 -0.3436 -0.2605 -0.2605 0.0046 0.0046 0.2180 0.2180 1.0784 1.0784 1.3294 1.3294 1.5866 1.5866 1.6974 1.6974 1.7585 1.7585 1.7795 1.7795 1.9455 1.9455 2.2820 2.2820 7.0752 7.0752 7.1924 7.1924 7.7826 7.7826 7.9737 7.9737 8.6620 8.6620 9.4598 9.4598 11.9450 11.9450 12.0209 12.0210 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 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 0.0121-0.0000 ( 11579 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0498 -20.0498 -19.9993 -19.9993 -19.7131 -19.7131 -19.6943 -19.6943 -17.9856 -17.9856 -17.9815 -17.9815 -17.8275 -17.8275 -17.8189 -17.8189 -17.7899 -17.7899 -17.7678 -17.7678 -16.6471 -16.6471 -16.3199 -16.3199 -14.9471 -14.9471 -14.4849 -14.4849 -8.4949 -8.4949 -7.7150 -7.7150 -4.0345 -4.0345 -3.8868 -3.8868 -2.8956 -2.8956 -2.3574 -2.3574 -2.1194 -2.1194 -1.4315 -1.4315 -1.1227 -1.1227 -0.9375 -0.9375 -0.7194 -0.7194 -0.6976 -0.6976 -0.6853 -0.6853 -0.5628 -0.5628 -0.5541 -0.5541 -0.2132 -0.2132 -0.1563 -0.1563 0.8048 0.8048 0.9362 0.9362 1.1168 1.1168 1.4698 1.4698 1.6100 1.6100 1.6438 1.6438 1.7640 1.7640 1.7689 1.7689 2.1336 2.1336 7.1948 7.1948 7.4247 7.4247 8.0060 8.0060 8.0969 8.0969 8.4004 8.4004 9.6718 9.6718 10.6902 10.6902 12.4549 12.4549 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 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 0.0121 0.2278 ( 11600 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0352 -20.0352 -20.0098 -20.0098 -19.7108 -19.7108 -19.7015 -19.7015 -17.9863 -17.9863 -17.9773 -17.9773 -17.8264 -17.8264 -17.8129 -17.8129 -17.7905 -17.7905 -17.7776 -17.7776 -16.5797 -16.5797 -16.4195 -16.4195 -14.8156 -14.8156 -14.5880 -14.5880 -8.3078 -8.3078 -7.9180 -7.9180 -3.9976 -3.9976 -3.9227 -3.9227 -2.6801 -2.6801 -2.3606 -2.3606 -2.1274 -2.1274 -1.6741 -1.6741 -1.0302 -1.0302 -0.9128 -0.9128 -0.8201 -0.8201 -0.7365 -0.7365 -0.6874 -0.6874 -0.6116 -0.6116 -0.4767 -0.4767 -0.3218 -0.3218 -0.1271 -0.1271 0.0908 0.0908 1.2366 1.2366 1.3959 1.3959 1.5837 1.5837 1.6644 1.6644 1.7063 1.7063 1.7535 1.7535 1.9158 1.9158 2.2336 2.2336 7.2019 7.2019 7.3543 7.3543 7.7667 7.7667 7.9851 7.9851 8.6601 8.6601 9.4772 9.4772 11.0300 11.0300 11.9011 11.9011 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 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 0.2624-0.0000 ( 11587 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0306 -20.0306 -19.9232 -19.9232 -19.7795 -19.7795 -19.7209 -19.7209 -17.9890 -17.9890 -17.9772 -17.9772 -17.8259 -17.8259 -17.8181 -17.8181 -17.8003 -17.8003 -17.7587 -17.7587 -16.6667 -16.6667 -16.3133 -16.3133 -14.9538 -14.9538 -14.4755 -14.4755 -8.4916 -8.4916 -7.6719 -7.6719 -4.1849 -4.1849 -4.0067 -4.0067 -2.9972 -2.9972 -2.3140 -2.3140 -2.2555 -2.2555 -1.3853 -1.3853 -1.2283 -1.2283 -0.9063 -0.9063 -0.6887 -0.6887 -0.6480 -0.6480 -0.4810 -0.4810 -0.4268 -0.4268 -0.3723 -0.3723 -0.2399 -0.2399 -0.0542 -0.0542 0.8469 0.8469 0.9190 0.9190 0.9546 0.9546 1.4607 1.4607 1.6020 1.6020 1.6870 1.6870 1.7793 1.7793 1.8815 1.8815 2.1641 2.1641 6.9919 6.9919 7.3582 7.3582 7.9720 7.9720 8.0757 8.0757 8.4225 8.4225 9.7996 9.7996 10.9352 10.9352 12.7554 12.8925 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 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 0.2624 0.2278 ( 11563 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0044 -20.0044 -19.9507 -19.9507 -19.7653 -19.7653 -19.7360 -19.7360 -17.9883 -17.9883 -17.9730 -17.9730 -17.8285 -17.8285 -17.8091 -17.8091 -17.7938 -17.7938 -17.7715 -17.7715 -16.5962 -16.5962 -16.4237 -16.4237 -14.8157 -14.8157 -14.5808 -14.5808 -8.2957 -8.2957 -7.8862 -7.8862 -4.1415 -4.1415 -4.0516 -4.0516 -2.7365 -2.7365 -2.3772 -2.3772 -2.1969 -2.1969 -1.7834 -1.7834 -1.1150 -1.1150 -0.8880 -0.8880 -0.8278 -0.8278 -0.6796 -0.6796 -0.4515 -0.4515 -0.4222 -0.4222 -0.3438 -0.3438 -0.2874 -0.2874 -0.0139 -0.0139 0.1934 0.1934 1.0880 1.0880 1.2865 1.2865 1.6149 1.6149 1.7291 1.7291 1.7366 1.7366 1.7927 1.7927 1.9337 1.9337 2.2690 2.2690 7.0570 7.0570 7.2206 7.2206 7.7254 7.7254 8.0140 8.0140 8.6872 8.6872 9.5043 9.5043 11.3511 11.3511 12.2697 12.2697 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 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 = 0.2500-0.4884 0.0000 ( 11578 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0201 -20.0201 -19.9741 -19.9741 -19.7248 -19.7248 -19.7095 -19.7095 -17.9925 -17.9925 -17.9758 -17.9758 -17.8273 -17.8273 -17.8221 -17.8221 -17.7890 -17.7890 -17.7747 -17.7747 -16.6781 -16.6781 -16.3346 -16.3346 -14.9291 -14.9291 -14.4977 -14.4977 -8.5420 -8.5420 -7.6624 -7.6624 -4.0234 -4.0234 -3.8652 -3.8652 -3.0527 -3.0527 -2.4014 -2.4014 -2.2465 -2.2465 -1.4466 -1.4466 -1.1981 -1.1981 -0.9234 -0.9234 -0.8607 -0.8607 -0.6862 -0.6862 -0.5325 -0.5325 -0.4561 -0.4561 -0.3700 -0.3700 -0.2414 -0.2414 -0.0268 -0.0268 0.8628 0.8628 0.9132 0.9132 0.9829 0.9829 1.5295 1.5295 1.5365 1.5365 1.6611 1.6611 1.8954 1.8954 1.9344 1.9344 2.1593 2.1593 7.1275 7.1275 7.4381 7.4381 7.9481 7.9481 8.1206 8.1206 8.4491 8.4491 9.8553 9.8553 11.7179 11.7179 11.8813 11.8813 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 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 = 0.2500-0.4884 0.2278 ( 11576 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0062 -20.0062 -19.9829 -19.9829 -19.7239 -19.7239 -19.7164 -19.7164 -17.9878 -17.9878 -17.9776 -17.9776 -17.8244 -17.8244 -17.8160 -17.8160 -17.7919 -17.7919 -17.7833 -17.7833 -16.6057 -16.6057 -16.4370 -16.4370 -14.8070 -14.8070 -14.5944 -14.5944 -8.3331 -8.3331 -7.8940 -7.8940 -3.9828 -3.9828 -3.9021 -3.9021 -2.7958 -2.7958 -2.4113 -2.4113 -2.2474 -2.2474 -1.8300 -1.8300 -1.1114 -1.1114 -0.9573 -0.9573 -0.8649 -0.8649 -0.7602 -0.7602 -0.5372 -0.5372 -0.4892 -0.4892 -0.3249 -0.3249 -0.2676 -0.2676 0.0327 0.0327 0.2459 0.2459 1.1018 1.1018 1.3409 1.3409 1.5762 1.5762 1.7299 1.7299 1.7716 1.7716 1.8546 1.8546 1.9101 1.9101 2.2675 2.2675 7.2220 7.2220 7.3784 7.3784 7.7983 7.7983 8.0562 8.0562 8.5943 8.5943 9.4105 9.4105 11.9775 11.9775 12.1830 12.1831 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 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 = 0.2500-0.2381-0.0000 ( 11560 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0405 -20.0405 -20.0261 -20.0261 -19.7162 -19.7162 -19.6478 -19.6478 -17.9894 -17.9894 -17.9788 -17.9788 -17.8272 -17.8272 -17.8187 -17.8187 -17.7889 -17.7889 -17.7811 -17.7811 -16.6561 -16.6561 -16.3431 -16.3431 -14.9216 -14.9216 -14.5080 -14.5080 -8.5457 -8.5457 -7.7035 -7.7035 -3.8582 -3.8582 -3.7288 -3.7288 -2.9659 -2.9659 -2.4017 -2.4017 -2.1606 -2.1606 -1.5038 -1.5038 -1.0920 -1.0920 -1.0417 -1.0417 -0.9230 -0.9230 -0.6934 -0.6934 -0.6524 -0.6524 -0.5778 -0.5778 -0.5121 -0.5121 -0.2207 -0.2207 -0.1757 -0.1757 0.7864 0.7864 0.9313 0.9313 1.2101 1.2101 1.4174 1.4174 1.6001 1.6001 1.6310 1.6310 1.8438 1.8438 1.8733 1.8733 2.1273 2.1273 7.3536 7.3536 7.5096 7.5096 7.9451 7.9451 8.1498 8.1498 8.4152 8.4152 9.7566 9.7566 11.0765 11.0765 12.3069 12.3069 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 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 = 0.2500-0.2381 0.2278 ( 11565 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0362 -20.0362 -20.0290 -20.0290 -19.6996 -19.6996 -19.6654 -19.6654 -17.9863 -17.9863 -17.9811 -17.9811 -17.8235 -17.8235 -17.8174 -17.8174 -17.7919 -17.7919 -17.7874 -17.7874 -16.5880 -16.5880 -16.4340 -16.4340 -14.8064 -14.8064 -14.6021 -14.6021 -8.3450 -8.3450 -7.9244 -7.9244 -3.8247 -3.8247 -3.7582 -3.7582 -2.7451 -2.7451 -2.3920 -2.3920 -2.1842 -2.1842 -1.7361 -1.7361 -1.0493 -1.0493 -1.0227 -1.0227 -0.9947 -0.9947 -0.8024 -0.8024 -0.6141 -0.6141 -0.5434 -0.5434 -0.5115 -0.5115 -0.3409 -0.3409 -0.0994 -0.0994 0.1482 0.1482 1.2798 1.2798 1.4409 1.4409 1.4984 1.4984 1.6623 1.6623 1.7565 1.7565 1.8440 1.8440 1.8789 1.8789 2.2272 2.2272 7.3723 7.3723 7.4935 7.4935 7.8626 7.8626 8.0814 8.0814 8.5193 8.5193 9.3570 9.3570 11.3579 11.3579 11.9287 11.9287 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 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 =-0.5000-0.0243 0.0000 ( 11582 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0304 -20.0304 -19.9210 -19.9210 -19.7812 -19.7812 -19.7222 -19.7222 -17.9929 -17.9929 -17.9781 -17.9781 -17.8309 -17.8309 -17.8233 -17.8233 -17.7910 -17.7910 -17.7587 -17.7587 -16.6263 -16.6263 -16.3500 -16.3500 -14.9208 -14.9208 -14.5086 -14.5086 -8.5105 -8.5105 -7.6487 -7.6487 -4.1847 -4.1847 -4.0100 -4.0100 -2.9587 -2.9587 -2.3940 -2.3940 -2.1626 -2.1626 -1.3875 -1.3875 -1.1827 -1.1827 -0.8301 -0.8301 -0.7451 -0.7451 -0.7138 -0.7138 -0.5523 -0.5523 -0.4745 -0.4745 -0.3978 -0.3978 -0.2351 -0.2351 -0.0330 -0.0330 0.8957 0.8957 0.9336 0.9336 0.9637 0.9637 1.4531 1.4531 1.5992 1.5992 1.6611 1.6611 1.8072 1.8072 1.9237 1.9237 2.1319 2.1319 6.9988 6.9988 7.1883 7.1883 8.0040 8.0040 8.1345 8.1345 8.4128 8.4128 9.8676 9.8676 11.5759 11.5759 11.8237 11.8237 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 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 =-0.5000-0.0243 0.2278 ( 11586 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0037 -20.0037 -19.9490 -19.9490 -19.7668 -19.7668 -19.7373 -19.7373 -17.9863 -17.9863 -17.9787 -17.9787 -17.8230 -17.8230 -17.8202 -17.8202 -17.7903 -17.7903 -17.7719 -17.7719 -16.5704 -16.5704 -16.4347 -16.4347 -14.8058 -14.8058 -14.6022 -14.6022 -8.3054 -8.3054 -7.8751 -7.8751 -4.1399 -4.1399 -4.0513 -4.0513 -2.7299 -2.7299 -2.3845 -2.3845 -2.1730 -2.1730 -1.7274 -1.7274 -1.1037 -1.1037 -0.8644 -0.8644 -0.7581 -0.7581 -0.7385 -0.7385 -0.5608 -0.5608 -0.5287 -0.5287 -0.3436 -0.3436 -0.2605 -0.2605 0.0046 0.0046 0.2180 0.2180 1.0784 1.0784 1.3294 1.3294 1.5866 1.5866 1.6974 1.6974 1.7585 1.7585 1.7795 1.7795 1.9455 1.9455 2.2820 2.2820 7.0752 7.0752 7.1924 7.1924 7.7826 7.7826 7.9737 7.9737 8.6620 8.6620 9.4598 9.4598 11.9450 11.9450 12.0209 12.0209 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 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 =-0.5000 0.2260 0.0000 ( 11578 PWs) bands (ev): -45.9363 -45.9363 -45.9352 -45.9352 -20.0201 -20.0201 -19.9741 -19.9741 -19.7248 -19.7248 -19.7095 -19.7095 -17.9925 -17.9925 -17.9758 -17.9758 -17.8273 -17.8273 -17.8221 -17.8221 -17.7890 -17.7890 -17.7747 -17.7747 -16.6781 -16.6781 -16.3346 -16.3346 -14.9291 -14.9291 -14.4977 -14.4977 -8.5420 -8.5420 -7.6624 -7.6624 -4.0234 -4.0234 -3.8652 -3.8652 -3.0527 -3.0527 -2.4014 -2.4014 -2.2465 -2.2465 -1.4466 -1.4466 -1.1981 -1.1981 -0.9234 -0.9234 -0.8607 -0.8607 -0.6862 -0.6862 -0.5325 -0.5325 -0.4561 -0.4561 -0.3700 -0.3700 -0.2414 -0.2414 -0.0268 -0.0268 0.8628 0.8628 0.9132 0.9132 0.9829 0.9829 1.5295 1.5295 1.5365 1.5365 1.6611 1.6611 1.8954 1.8954 1.9344 1.9344 2.1593 2.1593 7.1275 7.1275 7.4381 7.4381 7.9481 7.9481 8.1206 8.1206 8.4491 8.4491 9.8553 9.8553 11.7179 11.7179 11.8813 11.8813 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 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 =-0.5000 0.2260 0.2278 ( 11576 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0062 -20.0062 -19.9829 -19.9829 -19.7239 -19.7239 -19.7164 -19.7164 -17.9878 -17.9878 -17.9776 -17.9776 -17.8244 -17.8244 -17.8160 -17.8160 -17.7919 -17.7919 -17.7833 -17.7833 -16.6057 -16.6057 -16.4370 -16.4370 -14.8070 -14.8070 -14.5944 -14.5944 -8.3331 -8.3331 -7.8940 -7.8940 -3.9828 -3.9828 -3.9021 -3.9021 -2.7958 -2.7958 -2.4113 -2.4113 -2.2474 -2.2474 -1.8300 -1.8300 -1.1114 -1.1114 -0.9573 -0.9573 -0.8649 -0.8649 -0.7602 -0.7602 -0.5372 -0.5372 -0.4892 -0.4892 -0.3249 -0.3249 -0.2676 -0.2676 0.0326 0.0326 0.2459 0.2459 1.1018 1.1018 1.3409 1.3409 1.5762 1.5762 1.7299 1.7299 1.7716 1.7716 1.8546 1.8546 1.9101 1.9101 2.2675 2.2675 7.2220 7.2220 7.3784 7.3784 7.7983 7.7983 8.0562 8.0562 8.5943 8.5943 9.4105 9.4105 11.9775 11.9775 12.1830 12.1830 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 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 =-0.5000-0.5249 0.0000 ( 11572 PWs) bands (ev): -45.9362 -45.9362 -45.9352 -45.9352 -20.0093 -20.0093 -20.0073 -20.0073 -19.7274 -19.7274 -19.6576 -19.6576 -17.9982 -17.9982 -17.9706 -17.9706 -17.8291 -17.8291 -17.8253 -17.8253 -17.7858 -17.7858 -17.7777 -17.7777 -16.7286 -16.7286 -16.3225 -16.3225 -14.9370 -14.9370 -14.4872 -14.4872 -8.5724 -8.5724 -7.6763 -7.6763 -3.8363 -3.8363 -3.7132 -3.7132 -3.1222 -3.1222 -2.4339 -2.4339 -2.2916 -2.2916 -1.4849 -1.4849 -1.2468 -1.2468 -1.2152 -1.2152 -1.0564 -1.0564 -0.6727 -0.6727 -0.3553 -0.3553 -0.3369 -0.3369 -0.3230 -0.3230 -0.2566 -0.2566 -0.0008 -0.0008 0.8481 0.8481 0.8921 0.8921 0.9441 0.9441 1.5334 1.5334 1.5534 1.5534 1.6723 1.6723 1.9272 1.9272 1.9701 1.9701 2.1888 2.1888 7.3147 7.3147 7.5438 7.5438 8.0120 8.0120 8.0942 8.0942 8.5142 8.5142 9.8382 9.8382 11.5740 11.5740 11.9637 11.9637 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 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 =-0.5000-0.5249 0.2278 ( 11556 PWs) bands (ev): -45.9360 -45.9360 -45.9355 -45.9355 -20.0082 -20.0082 -20.0072 -20.0072 -19.7104 -19.7104 -19.6756 -19.6756 -17.9903 -17.9903 -17.9763 -17.9763 -17.8219 -17.8219 -17.8175 -17.8175 -17.7964 -17.7964 -17.7893 -17.7893 -16.6399 -16.6399 -16.4408 -16.4408 -14.8079 -14.8079 -14.5869 -14.5869 -8.3599 -8.3599 -7.9126 -7.9126 -3.8032 -3.8032 -3.7381 -3.7381 -2.8463 -2.8463 -2.4504 -2.4504 -2.2992 -2.2992 -1.9283 -1.9283 -1.1894 -1.1894 -1.1061 -1.1061 -1.0842 -1.0842 -0.8231 -0.8231 -0.3496 -0.3496 -0.3393 -0.3393 -0.3193 -0.3193 -0.2825 -0.2825 0.0701 0.0701 0.2696 0.2696 1.0737 1.0737 1.3454 1.3454 1.5931 1.5931 1.7680 1.7680 1.8104 1.8104 1.8313 1.8313 1.9269 1.9269 2.2575 2.2575 7.3625 7.3625 7.5314 7.5314 7.8718 7.8718 8.1534 8.1534 8.5193 8.5193 9.3543 9.3543 11.9535 11.9535 12.2569 12.2569 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 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 5.5593 ev ! total energy = -585.84180499 Ry Harris-Foulkes estimate = -585.84180499 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.94836293 Ry hartree contribution = 209.29865779 Ry xc contribution = -129.84556261 Ry ewald contribution = -331.34653723 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaIxOFx2.save init_run : 8.54s CPU 4.51s WALL ( 1 calls) electrons : 230.88s CPU 147.41s WALL ( 1 calls) Called by init_run: wfcinit : 7.43s CPU 3.84s WALL ( 1 calls) potinit : 0.22s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 190.64s CPU 126.41s WALL ( 11 calls) sum_band : 37.69s CPU 19.60s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.20s CPU 0.10s WALL ( 12 calls) newd : 2.06s CPU 1.14s WALL ( 12 calls) mix_rho : 0.22s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.20s WALL ( 460 calls) cegterg : 187.66s CPU 124.86s WALL ( 220 calls) Called by sum_band: sum_band:bec : 2.55s CPU 1.28s WALL ( 220 calls) addusdens : 0.80s CPU 0.50s WALL ( 11 calls) Called by *egterg: h_psi : 136.60s CPU 82.22s WALL ( 992 calls) s_psi : 5.09s CPU 3.19s WALL ( 992 calls) g_psi : 0.08s CPU 0.07s WALL ( 752 calls) cdiaghg : 36.18s CPU 31.23s WALL ( 972 calls) cegterg:over : 5.27s CPU 4.35s WALL ( 752 calls) cegterg:upda : 4.44s CPU 3.06s WALL ( 752 calls) cegterg:last : 0.95s CPU 0.97s WALL ( 220 calls) cdiaghg:chol : 1.38s CPU 1.19s WALL ( 972 calls) cdiaghg:inve : 0.87s CPU 0.82s WALL ( 972 calls) cdiaghg:para : 2.36s CPU 2.19s WALL ( 1944 calls) Called by h_psi: h_psi:vloc : 125.73s CPU 75.37s WALL ( 992 calls) h_psi:vnl : 10.61s CPU 6.71s WALL ( 992 calls) add_vuspsi : 5.37s CPU 3.36s WALL ( 992 calls) General routines calbec : 7.88s CPU 4.71s WALL ( 1212 calls) fft : 0.71s CPU 0.40s WALL ( 356 calls) ffts : 0.16s CPU 0.08s WALL ( 92 calls) fftw : 151.49s CPU 88.42s WALL ( 279232 calls) interpolate : 0.29s CPU 0.15s WALL ( 92 calls) Parallel routines fft_scatter : 108.24s CPU 65.32s WALL ( 279680 calls) PWSCF : 4m 8.21s CPU 2m42.07s WALL This run was terminated on: 20:58:16 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=