Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:50:39 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 I.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 36 36 10 2066 2066 328 Max 37 37 11 2073 2073 339 Sum 1741 1741 511 99297 99297 15949 bravais-lattice index = 14 lattice parameter (alat) = 13.9394 a.u. unit-cell volume = 2079.2410 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 13.939391 celldm(2)= 1.000000 celldm(3)= 1.365163 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.826915 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.826915 0.562327 0.000000 ) a(3) = ( 0.000000 0.000000 1.365163 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.470523 -0.000000 ) b(2) = ( 0.000000 1.778325 -0.000000 ) b(3) = ( 0.000000 0.000000 0.732513 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for I read from file: /home/autes/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 La 3.00 138.90550 La( 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 ) ( -0.6825815 ) 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 ) ( -0.6825815 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2441711), wk = 0.0266667 k( 3) = ( 0.0000000 0.3556649 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.3556649 0.2441711), wk = 0.0533333 k( 5) = ( 0.0000000 0.7113299 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.7113299 0.2441711), wk = 0.0533333 k( 7) = ( 0.2000000 0.2941047 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2941047 0.2441711), wk = 0.0533333 k( 9) = ( 0.2000000 0.6497696 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.6497696 0.2441711), wk = 0.0533333 k( 11) = ( 0.2000000 1.0054345 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.0054345 0.2441711), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4172252 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4172252 0.2441711), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0615603 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0615603 0.2441711), wk = 0.0533333 k( 17) = ( 0.4000000 0.5882093 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.5882093 0.2441711), wk = 0.0533333 k( 19) = ( 0.4000000 0.9438742 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.9438742 0.2441711), wk = 0.0533333 k( 21) = ( 0.4000000 1.2995392 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.2995392 0.2441711), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1231206 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1231206 0.2441711), wk = 0.0533333 k( 25) = ( 0.4000000 0.2325444 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2325444 0.2441711), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 99297 G-vectors FFT dimensions: ( 64, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 530, 58) NL pseudopotentials 1.07 Mb ( 265, 264) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2073) G-vector shells 0.01 Mb ( 1055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 530, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.47 Mb ( 264, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 47.98233, renormalised to 48.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 44.3 secs per-process dynamical memory: 56.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 3.5 total cpu time spent up to now is 83.6 secs total energy = -211.61950538 Ry Harris-Foulkes estimate = -211.63802236 Ry estimated scf accuracy < 0.07316651 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.2 total cpu time spent up to now is 98.4 secs total energy = -211.62059929 Ry Harris-Foulkes estimate = -211.62378711 Ry estimated scf accuracy < 0.01958336 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 4.3 total cpu time spent up to now is 119.3 secs total energy = -211.62389224 Ry Harris-Foulkes estimate = -211.62418654 Ry estimated scf accuracy < 0.00333924 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 4.4 total cpu time spent up to now is 141.5 secs total energy = -211.62446166 Ry Harris-Foulkes estimate = -211.62500152 Ry estimated scf accuracy < 0.00192660 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 157.7 secs total energy = -211.62476847 Ry Harris-Foulkes estimate = -211.62472690 Ry estimated scf accuracy < 0.00016829 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-07, avg # of iterations = 4.1 total cpu time spent up to now is 185.7 secs total energy = -211.62486135 Ry Harris-Foulkes estimate = -211.62487222 Ry estimated scf accuracy < 0.00003630 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 203.8 secs total energy = -211.62486517 Ry Harris-Foulkes estimate = -211.62486855 Ry estimated scf accuracy < 0.00000940 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 2.5 total cpu time spent up to now is 222.3 secs total energy = -211.62486770 Ry Harris-Foulkes estimate = -211.62486744 Ry estimated scf accuracy < 0.00000067 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.9 total cpu time spent up to now is 250.5 secs total energy = -211.62486814 Ry Harris-Foulkes estimate = -211.62486824 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-10, avg # of iterations = 2.2 total cpu time spent up to now is 268.9 secs total energy = -211.62486821 Ry Harris-Foulkes estimate = -211.62486824 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 286.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12419 PWs) bands (ev): -8.4607 -8.4607 -8.0486 -8.0486 -7.7825 -7.7825 -7.6653 -7.6653 -7.4655 -7.4655 -7.2666 -7.2666 0.2938 0.2938 0.6180 0.6180 0.7500 0.7500 1.1312 1.1312 1.1793 1.1793 1.4963 1.4963 1.8087 1.8087 2.1599 2.1599 2.1786 2.1786 2.3186 2.3186 2.4693 2.4693 2.8006 2.8006 2.9676 2.9676 2.9981 2.9981 3.5765 3.5765 3.6716 3.6716 4.0475 4.0475 4.3070 4.3070 5.8267 5.8267 6.0400 6.0400 6.2643 6.2643 6.6956 6.6956 6.8159 6.8159 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 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 0.2442 ( 12413 PWs) bands (ev): -8.3806 -8.3806 -8.1847 -8.1847 -7.7531 -7.7531 -7.6965 -7.6965 -7.3811 -7.3811 -7.2898 -7.2898 0.3351 0.3351 0.4033 0.4033 0.6307 0.6307 0.9253 0.9253 1.5521 1.5521 1.8344 1.8344 1.9573 1.9573 2.0909 2.0909 2.2736 2.2736 2.3755 2.3755 2.4405 2.4405 2.6235 2.6235 2.9043 2.9043 3.0338 3.0338 3.5340 3.5340 3.7494 3.7494 3.8718 3.8718 3.9992 3.9992 5.9704 5.9704 6.0795 6.0795 6.3596 6.3596 6.5257 6.5257 7.0104 7.0104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557-0.0000 ( 12418 PWs) bands (ev): -8.3152 -8.3152 -7.9829 -7.9829 -7.7812 -7.7812 -7.6634 -7.6634 -7.4082 -7.4082 -7.2829 -7.2829 0.3711 0.3711 0.5503 0.5503 0.7776 0.7776 0.9983 0.9983 1.2000 1.2000 1.4880 1.4880 1.6004 1.6004 1.8480 1.8480 2.0209 2.0209 2.1517 2.1517 2.3348 2.3348 2.4859 2.4859 2.6342 2.6342 3.0319 3.0319 3.3012 3.3012 3.5139 3.5139 3.6391 3.6391 4.0310 4.0310 6.2354 6.2354 6.3531 6.3531 6.5800 6.5800 7.0139 7.0139 7.1502 7.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3557 0.2442 ( 12396 PWs) bands (ev): -8.2478 -8.2478 -8.0878 -8.0878 -7.7515 -7.7515 -7.6947 -7.6947 -7.3548 -7.3548 -7.2962 -7.2962 0.4626 0.4626 0.5848 0.5848 0.6327 0.6327 0.9110 0.9110 1.2998 1.2998 1.4726 1.4726 1.6135 1.6135 1.8184 1.8184 1.9988 1.9988 2.0982 2.0982 2.3943 2.3943 2.4888 2.4888 2.8047 2.8047 3.0449 3.0449 3.2757 3.2757 3.4213 3.4213 3.6717 3.6717 3.9493 3.9493 6.3701 6.3701 6.4365 6.4365 6.6401 6.6401 6.8686 6.8686 7.1967 7.1969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7113-0.0000 ( 12405 PWs) bands (ev): -8.0130 -8.0130 -7.8440 -7.8440 -7.8033 -7.8033 -7.6902 -7.6902 -7.3300 -7.3300 -7.3258 -7.3258 0.2378 0.2378 0.3930 0.3930 0.6485 0.6485 0.7625 0.7625 0.9471 0.9471 1.0457 1.0457 1.5246 1.5246 1.7670 1.7670 1.9820 1.9820 2.1698 2.1698 2.2580 2.2580 2.4142 2.4142 2.5807 2.5807 2.7872 2.7872 2.9311 2.9311 3.0748 3.0748 3.3383 3.3383 3.5445 3.5445 6.6104 6.6104 6.9965 6.9965 7.1543 7.1543 7.3194 7.3195 7.3770 7.3771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.7113 0.2442 ( 12427 PWs) bands (ev): -7.9778 -7.9778 -7.8991 -7.8991 -7.7661 -7.7661 -7.7152 -7.7152 -7.3267 -7.3267 -7.3235 -7.3235 0.3867 0.3867 0.4940 0.4940 0.6303 0.6303 0.7843 0.7843 0.9514 0.9514 1.0596 1.0596 1.2819 1.2819 1.5003 1.5003 1.8905 1.8905 2.0366 2.0366 2.3504 2.3504 2.5103 2.5103 2.6823 2.6823 2.8144 2.8144 2.9720 2.9720 3.0818 3.0818 3.4482 3.4482 3.5897 3.5897 6.7237 6.7237 6.9252 6.9252 7.1181 7.1181 7.2038 7.2038 7.5185 7.5186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2941-0.0000 ( 12418 PWs) bands (ev): -8.3152 -8.3152 -7.9829 -7.9829 -7.7812 -7.7812 -7.6634 -7.6634 -7.4082 -7.4082 -7.2829 -7.2829 0.3711 0.3711 0.5503 0.5503 0.7776 0.7776 0.9983 0.9983 1.2000 1.2000 1.4880 1.4880 1.6004 1.6004 1.8480 1.8480 2.0209 2.0209 2.1517 2.1517 2.3348 2.3348 2.4859 2.4859 2.6342 2.6342 3.0319 3.0319 3.3012 3.3012 3.5139 3.5139 3.6391 3.6391 4.0310 4.0310 6.2354 6.2354 6.3531 6.3531 6.5800 6.5800 7.0139 7.0139 7.1501 7.1502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2941 0.2442 ( 12396 PWs) bands (ev): -8.2478 -8.2478 -8.0878 -8.0878 -7.7515 -7.7515 -7.6947 -7.6947 -7.3548 -7.3548 -7.2962 -7.2962 0.4626 0.4626 0.5848 0.5848 0.6327 0.6327 0.9110 0.9110 1.2998 1.2998 1.4726 1.4726 1.6135 1.6135 1.8184 1.8184 1.9988 1.9988 2.0982 2.0982 2.3943 2.3943 2.4888 2.4888 2.8047 2.8047 3.0449 3.0449 3.2757 3.2757 3.4213 3.4213 3.6717 3.6717 3.9493 3.9493 6.3701 6.3701 6.4365 6.4365 6.6401 6.6401 6.8686 6.8686 7.1967 7.1967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6498-0.0000 ( 12391 PWs) bands (ev): -8.0362 -8.0362 -7.8613 -7.8613 -7.7774 -7.7774 -7.6714 -7.6714 -7.3304 -7.3304 -7.3279 -7.3279 0.1877 0.1877 0.4403 0.4403 0.6834 0.6834 0.8141 0.8141 0.9346 0.9346 0.9906 0.9906 1.5473 1.5473 1.5774 1.5774 2.0569 2.0569 2.1694 2.1694 2.1989 2.1989 2.4824 2.4824 2.6456 2.6456 2.7340 2.7340 3.0181 3.0181 3.0857 3.0857 3.4255 3.4255 3.4424 3.4424 6.7522 6.7522 6.8285 6.8285 7.1789 7.1789 7.3600 7.3600 7.3728 7.3728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.6498 0.2442 ( 12420 PWs) bands (ev): -7.9991 -7.9991 -7.9157 -7.9157 -7.7442 -7.7442 -7.6950 -7.6950 -7.3275 -7.3275 -7.3251 -7.3251 0.3917 0.3917 0.4833 0.4833 0.6375 0.6375 0.7693 0.7693 1.0077 1.0077 1.0848 1.0848 1.2687 1.2687 1.4483 1.4483 1.8663 1.8663 1.9087 1.9087 2.3428 2.3428 2.5145 2.5145 2.7065 2.7065 2.8305 2.8305 3.0641 3.0641 3.1454 3.1454 3.4791 3.4791 3.5549 3.5549 6.8038 6.8038 6.8691 6.8691 7.1645 7.1645 7.2586 7.2586 7.5989 7.5995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0054-0.0000 ( 12439 PWs) bands (ev): -7.9517 -7.9517 -7.8692 -7.8692 -7.7975 -7.7975 -7.7387 -7.7387 -7.3291 -7.3291 -7.3229 -7.3229 0.2611 0.2611 0.3830 0.3830 0.5415 0.5415 0.8030 0.8030 0.9902 0.9902 1.0748 1.0748 1.6244 1.6244 1.8440 1.8440 1.9549 1.9549 2.1199 2.1199 2.3504 2.3504 2.3913 2.3913 2.4972 2.4972 2.6642 2.6642 2.8501 2.8501 3.0922 3.0922 3.3334 3.3334 3.5830 3.5830 6.5588 6.5588 7.0148 7.0148 7.0709 7.0709 7.2790 7.2791 7.4082 7.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.0054 0.2442 ( 12427 PWs) bands (ev): -7.9231 -7.9231 -7.8735 -7.8735 -7.8030 -7.8030 -7.7652 -7.7652 -7.3254 -7.3254 -7.3210 -7.3210 0.3246 0.3246 0.5535 0.5535 0.6208 0.6208 0.7964 0.7964 0.8910 0.8910 1.0613 1.0613 1.3898 1.3898 1.4986 1.4986 1.9790 1.9790 2.1089 2.1089 2.3971 2.3971 2.4599 2.4599 2.6559 2.6559 2.7247 2.7247 2.9555 2.9555 3.0346 3.0346 3.3592 3.3592 3.5695 3.5695 6.6885 6.6885 6.9082 6.9082 7.1318 7.1318 7.2512 7.2512 7.3297 7.3297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4172 0.0000 ( 12417 PWs) bands (ev): -8.2368 -8.2368 -7.9366 -7.9366 -7.8818 -7.8818 -7.7165 -7.7165 -7.3900 -7.3900 -7.2855 -7.2855 0.4272 0.4272 0.5450 0.5450 0.7996 0.7996 0.9587 0.9587 1.1592 1.1592 1.6308 1.6308 1.7226 1.7226 1.8099 1.8099 2.1250 2.1250 2.2165 2.2165 2.2914 2.2914 2.4367 2.4367 2.7671 2.7671 2.9508 2.9508 3.1248 3.1248 3.2956 3.2956 3.6398 3.6398 3.9149 3.9149 6.0312 6.0312 6.2673 6.2673 6.6152 6.6152 7.0148 7.0148 7.1566 7.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4172 0.2442 ( 12400 PWs) bands (ev): -8.1746 -8.1746 -8.0300 -8.0300 -7.8428 -7.8428 -7.7643 -7.7643 -7.3420 -7.3420 -7.2930 -7.2930 0.4502 0.4502 0.5299 0.5299 0.7967 0.7967 0.9960 0.9960 1.2006 1.2006 1.5297 1.5297 1.6901 1.6901 1.7794 1.7794 1.9885 1.9885 2.0999 2.0999 2.5214 2.5214 2.6175 2.6175 2.8266 2.8266 2.9959 2.9959 3.1799 3.1799 3.2391 3.2391 3.5407 3.5407 3.7698 3.7698 6.1622 6.1622 6.2946 6.2946 6.7579 6.7579 6.9722 6.9722 7.1809 7.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0616-0.0000 ( 12448 PWs) bands (ev): -8.4126 -8.4126 -8.0220 -8.0220 -7.8503 -7.8503 -7.6971 -7.6971 -7.4488 -7.4488 -7.2713 -7.2713 0.3575 0.3575 0.5908 0.5908 0.8028 0.8028 1.0472 1.0472 1.1618 1.1618 1.6567 1.6567 1.8494 1.8494 2.1679 2.1679 2.2325 2.2325 2.4053 2.4053 2.5179 2.5179 2.7688 2.7688 2.8276 2.8276 3.0574 3.0574 3.3935 3.3935 3.7454 3.7454 3.8293 3.8293 4.2109 4.2109 5.5904 5.5904 6.0481 6.0481 6.2959 6.2959 6.7429 6.7429 6.8466 6.8466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0616 0.2442 ( 12415 PWs) bands (ev): -8.3355 -8.3355 -8.1489 -8.1489 -7.8151 -7.8151 -7.7417 -7.7417 -7.3696 -7.3696 -7.2885 -7.2885 0.3383 0.3383 0.4821 0.4821 0.6260 0.6260 0.9315 0.9315 1.5955 1.5955 1.8750 1.8750 1.9550 1.9550 2.1719 2.1719 2.3002 2.3002 2.3679 2.3679 2.5250 2.5250 2.6734 2.6734 2.8053 2.8053 2.9806 2.9806 3.3748 3.3748 3.6023 3.6023 3.7975 3.7975 3.9973 3.9973 5.7766 5.7766 6.0166 6.0166 6.4563 6.4563 6.6181 6.6181 7.0137 7.0137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5882-0.0000 ( 12405 PWs) bands (ev): -8.0130 -8.0130 -7.8440 -7.8440 -7.8033 -7.8033 -7.6902 -7.6902 -7.3300 -7.3300 -7.3258 -7.3258 0.2378 0.2378 0.3930 0.3930 0.6485 0.6485 0.7625 0.7625 0.9471 0.9471 1.0457 1.0457 1.5246 1.5246 1.7670 1.7670 1.9820 1.9820 2.1698 2.1698 2.2580 2.2580 2.4142 2.4142 2.5807 2.5807 2.7872 2.7872 2.9311 2.9311 3.0748 3.0748 3.3383 3.3383 3.5445 3.5445 6.6104 6.6104 6.9965 6.9965 7.1543 7.1543 7.3194 7.3195 7.3771 7.3772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5882 0.2442 ( 12427 PWs) bands (ev): -7.9778 -7.9778 -7.8991 -7.8991 -7.7661 -7.7661 -7.7152 -7.7152 -7.3267 -7.3267 -7.3235 -7.3235 0.3867 0.3867 0.4940 0.4940 0.6303 0.6303 0.7843 0.7843 0.9514 0.9514 1.0596 1.0596 1.2819 1.2819 1.5003 1.5003 1.8905 1.8905 2.0366 2.0366 2.3504 2.3504 2.5103 2.5103 2.6823 2.6823 2.8144 2.8144 2.9720 2.9720 3.0818 3.0818 3.4482 3.4482 3.5897 3.5897 6.7237 6.7237 6.9252 6.9252 7.1181 7.1181 7.2038 7.2038 7.5185 7.5186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9439-0.0000 ( 12439 PWs) bands (ev): -7.9517 -7.9517 -7.8692 -7.8692 -7.7975 -7.7975 -7.7387 -7.7387 -7.3291 -7.3291 -7.3229 -7.3229 0.2611 0.2611 0.3830 0.3830 0.5415 0.5415 0.8030 0.8030 0.9902 0.9902 1.0748 1.0748 1.6244 1.6244 1.8440 1.8440 1.9549 1.9549 2.1199 2.1199 2.3504 2.3504 2.3913 2.3913 2.4972 2.4972 2.6642 2.6642 2.8501 2.8501 3.0922 3.0922 3.3334 3.3334 3.5830 3.5830 6.5588 6.5588 7.0148 7.0148 7.0709 7.0709 7.2790 7.2790 7.4082 7.4082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.9439 0.2442 ( 12427 PWs) bands (ev): -7.9231 -7.9231 -7.8735 -7.8735 -7.8030 -7.8030 -7.7652 -7.7652 -7.3254 -7.3254 -7.3210 -7.3210 0.3246 0.3246 0.5535 0.5535 0.6208 0.6208 0.7964 0.7964 0.8910 0.8910 1.0613 1.0613 1.3898 1.3898 1.4986 1.4986 1.9790 1.9790 2.1089 2.1089 2.3971 2.3971 2.4599 2.4599 2.6559 2.6559 2.7247 2.7247 2.9555 2.9555 3.0346 3.0346 3.3592 3.3592 3.5695 3.5695 6.6885 6.6885 6.9082 6.9082 7.1318 7.1318 7.2512 7.2512 7.3297 7.3297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.2995-0.0000 ( 12416 PWs) bands (ev): -8.1525 -8.1525 -7.9793 -7.9793 -7.8904 -7.8904 -7.7665 -7.7665 -7.3756 -7.3756 -7.2907 -7.2907 0.3636 0.3636 0.5790 0.5790 0.8346 0.8346 1.0707 1.0707 1.2335 1.2335 1.4452 1.4452 1.8639 1.8639 1.8915 1.8915 2.0423 2.0423 2.1836 2.1836 2.3341 2.3341 2.4862 2.4862 2.7991 2.7991 2.9164 2.9164 3.0177 3.0177 3.2154 3.2154 3.6540 3.6540 3.7922 3.7922 5.9435 5.9435 6.2171 6.2171 6.5754 6.5754 7.0475 7.0475 7.1222 7.1222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 1.2995 0.2442 ( 12427 PWs) bands (ev): -8.0962 -8.0962 -7.9780 -7.9780 -7.9231 -7.9231 -7.8318 -7.8318 -7.3331 -7.3331 -7.2928 -7.2928 0.4257 0.4257 0.4841 0.4841 0.9393 0.9393 1.0779 1.0779 1.2250 1.2250 1.4283 1.4283 1.7152 1.7152 1.7891 1.7891 2.0326 2.0326 2.1675 2.1675 2.5032 2.5032 2.6416 2.6416 2.8328 2.8328 2.9372 2.9372 3.0973 3.0973 3.1883 3.1883 3.5166 3.5166 3.6450 3.6450 6.0742 6.0742 6.2269 6.2269 6.7831 6.7831 7.0115 7.0115 7.1550 7.1550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1231 0.0000 ( 12386 PWs) bands (ev): -8.2972 -8.2972 -7.9964 -7.9964 -7.9624 -7.9624 -7.7653 -7.7653 -7.4106 -7.4106 -7.2910 -7.2910 0.2882 0.2882 0.6496 0.6496 0.9278 0.9278 1.0957 1.0957 1.2586 1.2586 1.8097 1.8097 1.9079 1.9079 2.1570 2.1570 2.2877 2.2877 2.3672 2.3672 2.4101 2.4101 2.6611 2.6611 2.9466 2.9466 3.0929 3.0929 3.2264 3.2264 3.4394 3.4394 3.8853 3.8853 4.0297 4.0297 5.4285 5.4285 5.8234 5.8234 6.4128 6.4128 6.8269 6.8269 6.9404 6.9404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1231 0.2442 ( 12413 PWs) bands (ev): -8.2274 -8.2274 -8.0661 -8.0661 -7.9477 -7.9477 -7.8397 -7.8397 -7.3474 -7.3474 -7.2923 -7.2923 0.2519 0.2519 0.4191 0.4191 0.9716 0.9716 1.1752 1.1752 1.5537 1.5537 1.8416 1.8416 1.9826 1.9826 2.0673 2.0673 2.2891 2.2891 2.3535 2.3535 2.5374 2.5374 2.6128 2.6128 2.9840 2.9840 3.0325 3.0325 3.2093 3.2093 3.3414 3.3414 3.7455 3.7455 3.8472 3.8472 5.6132 5.6132 5.8043 5.8043 6.6288 6.6288 6.7971 6.7971 7.0355 7.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325-0.0000 ( 12417 PWs) bands (ev): -8.2368 -8.2368 -7.9366 -7.9366 -7.8818 -7.8818 -7.7165 -7.7165 -7.3900 -7.3900 -7.2855 -7.2855 0.4272 0.4272 0.5450 0.5450 0.7996 0.7996 0.9587 0.9587 1.1592 1.1592 1.6308 1.6308 1.7226 1.7226 1.8099 1.8099 2.1250 2.1250 2.2165 2.2165 2.2914 2.2914 2.4367 2.4367 2.7671 2.7671 2.9508 2.9508 3.1248 3.1248 3.2956 3.2956 3.6398 3.6398 3.9149 3.9149 6.0312 6.0312 6.2673 6.2673 6.6152 6.6152 7.0148 7.0148 7.1566 7.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2325 0.2442 ( 12400 PWs) bands (ev): -8.1746 -8.1746 -8.0300 -8.0300 -7.8428 -7.8428 -7.7643 -7.7643 -7.3420 -7.3420 -7.2930 -7.2930 0.4502 0.4502 0.5299 0.5299 0.7967 0.7967 0.9960 0.9960 1.2006 1.2006 1.5297 1.5297 1.6901 1.6901 1.7794 1.7794 1.9885 1.9885 2.0999 2.0999 2.5214 2.5214 2.6175 2.6175 2.8266 2.8266 2.9959 2.9959 3.1799 3.1799 3.2391 3.2391 3.5407 3.5407 3.7698 3.7698 6.1622 6.1622 6.2946 6.2946 6.7579 6.7579 6.9722 6.9722 7.1809 7.1809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6052 ev ! total energy = -211.62486822 Ry Harris-Foulkes estimate = -211.62486822 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.79952433 Ry hartree contribution = 16.42234162 Ry xc contribution = -102.71749857 Ry ewald contribution = -136.12923561 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LaI3.save init_run : 10.52s CPU 21.97s WALL ( 1 calls) electrons : 237.93s CPU 242.76s WALL ( 1 calls) Called by init_run: wfcinit : 7.15s CPU 7.91s WALL ( 1 calls) potinit : 0.25s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 203.83s CPU 206.88s WALL ( 12 calls) sum_band : 28.20s CPU 28.62s WALL ( 12 calls) v_of_rho : 0.23s CPU 1.02s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.83s WALL ( 12 calls) newd : 5.97s CPU 6.07s WALL ( 12 calls) mix_rho : 0.42s CPU 1.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.79s WALL ( 650 calls) cegterg : 189.98s CPU 192.85s WALL ( 312 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.16s WALL ( 312 calls) addusdens : 1.54s CPU 1.54s WALL ( 12 calls) Called by *egterg: h_psi : 127.00s CPU 128.72s WALL ( 1252 calls) s_psi : 14.54s CPU 14.56s WALL ( 1252 calls) g_psi : 0.24s CPU 0.26s WALL ( 914 calls) cdiaghg : 21.90s CPU 21.64s WALL ( 1200 calls) cegterg:over : 16.11s CPU 15.90s WALL ( 914 calls) cegterg:upda : 3.97s CPU 4.28s WALL ( 914 calls) cegterg:last : 2.38s CPU 2.51s WALL ( 346 calls) Called by h_psi: h_psi:vloc : 94.88s CPU 95.52s WALL ( 1252 calls) h_psi:vnl : 31.92s CPU 32.90s WALL ( 1252 calls) add_vuspsi : 13.13s CPU 13.60s WALL ( 1252 calls) General routines calbec : 25.04s CPU 25.55s WALL ( 1564 calls) fft : 0.62s CPU 1.70s WALL ( 230 calls) fftw : 104.81s CPU 105.36s WALL ( 248360 calls) Parallel routines fft_scatter : 54.92s CPU 54.88s WALL ( 248590 calls) PWSCF : 4m18.40s CPU 5m 2.33s WALL This run was terminated on: 16:55:40 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=