Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:58 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 95 25 3687 3687 521 Max 96 96 26 3692 3692 527 Sum 3427 3427 931 132771 132771 18907 bravais-lattice index = 14 lattice parameter (alat) = 10.9884 a.u. unit-cell volume = 938.1899 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.988420 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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 ) ( -1 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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 132771 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 946, 72) NL pseudopotentials 1.60 Mb ( 473, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3688) G-vector shells 0.01 Mb ( 771) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.16 Mb ( 946, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.49 Mb ( 222, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 59.97218, renormalised to 60.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 17.4 secs total energy = -300.09984044 Ry Harris-Foulkes estimate = -301.86578591 Ry estimated scf accuracy < 2.38049182 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 4.7 total cpu time spent up to now is 28.4 secs total energy = -300.46008695 Ry Harris-Foulkes estimate = -302.05186931 Ry estimated scf accuracy < 3.50025824 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.3 secs total energy = -301.12337028 Ry Harris-Foulkes estimate = -301.20409537 Ry estimated scf accuracy < 0.20708425 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.9 total cpu time spent up to now is 46.3 secs total energy = -301.20882414 Ry Harris-Foulkes estimate = -301.21612436 Ry estimated scf accuracy < 0.02155379 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 5.6 total cpu time spent up to now is 56.4 secs total energy = -301.21286720 Ry Harris-Foulkes estimate = -301.21440935 Ry estimated scf accuracy < 0.00463461 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 3.4 total cpu time spent up to now is 64.0 secs total energy = -301.21276496 Ry Harris-Foulkes estimate = -301.21324324 Ry estimated scf accuracy < 0.00125968 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 5.2 total cpu time spent up to now is 74.9 secs total energy = -301.21326797 Ry Harris-Foulkes estimate = -301.21336348 Ry estimated scf accuracy < 0.00020533 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 82.6 secs total energy = -301.21329051 Ry Harris-Foulkes estimate = -301.21329702 Ry estimated scf accuracy < 0.00001646 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 3.7 total cpu time spent up to now is 92.6 secs total energy = -301.21330121 Ry Harris-Foulkes estimate = -301.21330262 Ry estimated scf accuracy < 0.00000331 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 100.6 secs total energy = -301.21330200 Ry Harris-Foulkes estimate = -301.21330204 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 110.7 secs total energy = -301.21330208 Ry Harris-Foulkes estimate = -301.21330210 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 117.9 secs total energy = -301.21330207 Ry Harris-Foulkes estimate = -301.21330208 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.9 total cpu time spent up to now is 126.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16529 PWs) bands (ev): -39.8717 -39.8717 -39.8372 -39.8372 -39.8372 -39.8372 -39.8372 -39.8372 -39.8216 -39.8216 -39.8216 -39.8216 -17.7107 -17.7107 -15.1313 -15.1313 -15.1227 -15.1227 -15.1227 -15.1227 -11.5164 -11.5164 -10.1477 -10.1477 -4.9083 -4.9083 -2.3836 -2.3836 -2.3736 -2.3736 -2.3736 -2.3736 -0.2067 -0.2067 -0.2067 -0.2067 0.0548 0.0548 0.0908 0.0908 0.0908 0.0908 1.1918 1.1918 1.2740 1.2740 1.2740 1.2740 1.6469 1.6469 1.6638 1.6638 1.6638 1.6638 2.7900 2.7900 2.8336 2.8336 2.8336 2.8336 8.3461 8.3461 10.7366 10.7366 11.0969 11.0969 11.1195 11.1195 11.1195 11.1195 12.3016 12.3016 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 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 0.2449 ( 16562 PWs) bands (ev): -39.8692 -39.8692 -39.8397 -39.8397 -39.8362 -39.8362 -39.8362 -39.8362 -39.8227 -39.8227 -39.8227 -39.8227 -17.7116 -17.7116 -15.1328 -15.1328 -15.1244 -15.1244 -15.1217 -15.1217 -11.5143 -11.5143 -10.1539 -10.1539 -4.8153 -4.8153 -2.4269 -2.4269 -2.3575 -2.3575 -2.3517 -2.3510 -0.3570 -0.3570 -0.3525 -0.3495 -0.0123 -0.0123 0.1293 0.1293 0.1471 0.1486 1.2637 1.2637 1.3310 1.3312 1.3619 1.3619 1.6572 1.6572 1.6736 1.6736 1.6853 1.6859 2.6664 2.6664 2.7920 2.7920 2.8181 2.8182 8.7585 8.7585 10.5337 10.5337 11.2335 11.2335 11.2966 11.2966 11.3103 11.3110 11.8652 11.8652 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 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 0.4899 ( 16589 PWs) bands (ev): -39.8640 -39.8640 -39.8449 -39.8449 -39.8338 -39.8338 -39.8338 -39.8338 -39.8251 -39.8251 -39.8251 -39.8251 -17.7130 -17.7130 -15.1378 -15.1378 -15.1244 -15.1244 -15.1200 -15.1200 -11.5107 -11.5107 -10.1643 -10.1643 -4.6444 -4.6444 -2.5333 -2.5333 -2.3180 -2.3180 -2.3122 -2.3118 -0.5351 -0.5351 -0.5268 -0.5254 -0.1076 -0.1076 0.1613 0.1613 0.1798 0.1804 1.3009 1.3009 1.3899 1.3899 1.4112 1.4113 1.6661 1.6661 1.7094 1.7094 1.7359 1.7363 2.6416 2.6416 2.7637 2.7637 2.7903 2.7903 9.4891 9.4891 9.9583 9.9583 10.7790 10.7790 11.6199 11.6199 11.6332 11.6339 12.0242 12.0289 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 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 0.2309-0.0816 ( 16562 PWs) bands (ev): -39.8692 -39.8692 -39.8397 -39.8397 -39.8362 -39.8362 -39.8362 -39.8362 -39.8227 -39.8227 -39.8227 -39.8227 -17.7116 -17.7116 -15.1328 -15.1328 -15.1244 -15.1244 -15.1217 -15.1217 -11.5143 -11.5143 -10.1539 -10.1539 -4.8153 -4.8153 -2.4269 -2.4269 -2.3575 -2.3575 -2.3517 -2.3510 -0.3570 -0.3570 -0.3525 -0.3495 -0.0123 -0.0123 0.1293 0.1293 0.1471 0.1486 1.2637 1.2637 1.3310 1.3312 1.3619 1.3619 1.6572 1.6572 1.6736 1.6736 1.6853 1.6859 2.6664 2.6664 2.7920 2.7920 2.8181 2.8182 8.7585 8.7585 10.5337 10.5337 11.2335 11.2335 11.2966 11.2966 11.3103 11.3110 11.8652 11.8652 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 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 0.2309 0.1633 ( 16569 PWs) bands (ev): -39.8685 -39.8685 -39.8374 -39.8374 -39.8373 -39.8373 -39.8373 -39.8373 -39.8247 -39.8247 -39.8216 -39.8216 -17.7119 -17.7119 -15.1340 -15.1340 -15.1244 -15.1244 -15.1209 -15.1209 -11.5135 -11.5135 -10.1568 -10.1568 -4.7794 -4.7794 -2.4434 -2.4434 -2.3548 -2.3548 -2.3483 -2.3483 -0.4249 -0.4249 -0.2368 -0.2368 -0.0159 -0.0159 0.0090 0.0090 0.1179 0.1179 1.2608 1.2608 1.3160 1.3160 1.4474 1.4474 1.6744 1.6744 1.6887 1.6887 1.6968 1.6968 2.6348 2.6348 2.7807 2.7807 2.8033 2.8033 8.8816 8.8816 10.7900 10.7900 11.1751 11.1751 11.2806 11.2806 11.2929 11.2929 11.4188 11.4188 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 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 0.2309 0.4082 ( 16567 PWs) bands (ev): -39.8641 -39.8641 -39.8418 -39.8418 -39.8363 -39.8363 -39.8346 -39.8346 -39.8272 -39.8272 -39.8227 -39.8227 -17.7132 -17.7132 -15.1406 -15.1366 -15.1261 -15.1221 -15.1193 -15.1192 -11.5103 -11.5103 -10.1674 -10.1674 -4.6209 -4.6208 -2.5707 -2.5656 -2.3182 -2.3174 -2.2957 -2.2908 -0.5049 -0.5044 -0.4116 -0.4098 -0.1328 -0.1238 0.0410 0.0452 0.0806 0.0861 1.2824 1.2941 1.3469 1.3483 1.5007 1.5091 1.6865 1.6941 1.7327 1.7394 1.7625 1.7741 2.5813 2.5838 2.7669 2.7698 2.7890 2.7904 9.5226 9.5236 10.2651 10.2662 10.7554 10.7586 11.1916 11.1928 11.4897 11.4899 12.1266 12.1300 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 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 0.2309-0.5715 ( 16574 PWs) bands (ev): -39.8618 -39.8618 -39.8444 -39.8444 -39.8358 -39.8358 -39.8338 -39.8338 -39.8259 -39.8259 -39.8251 -39.8251 -17.7137 -17.7137 -15.1432 -15.1375 -15.1267 -15.1214 -15.1188 -15.1184 -11.5091 -11.5091 -10.1711 -10.1711 -4.5545 -4.5543 -2.6399 -2.6336 -2.2981 -2.2978 -2.2579 -2.2517 -0.5572 -0.5566 -0.4838 -0.4836 -0.1991 -0.1872 0.0580 0.0698 0.1369 0.1371 1.2484 1.2669 1.3718 1.3767 1.4504 1.4518 1.6805 1.6906 1.7553 1.7609 1.8003 1.8183 2.6516 2.6643 2.7549 2.7559 2.7862 2.7867 9.7207 9.7217 10.1909 10.1929 10.3898 10.3907 11.1992 11.2061 11.6840 11.6848 12.1898 12.1963 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 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 0.2309-0.3266 ( 16544 PWs) bands (ev): -39.8658 -39.8658 -39.8413 -39.8413 -39.8374 -39.8374 -39.8337 -39.8337 -39.8252 -39.8252 -39.8233 -39.8233 -17.7127 -17.7127 -15.1387 -15.1336 -15.1273 -15.1227 -15.1202 -15.1197 -11.5116 -11.5116 -10.1625 -10.1625 -4.6875 -4.6874 -2.5302 -2.5241 -2.3238 -2.3228 -2.3078 -2.3032 -0.5176 -0.5168 -0.3741 -0.3717 -0.1159 -0.0997 0.0380 0.0526 0.1905 0.1909 1.2944 1.3342 1.3666 1.3701 1.3901 1.4095 1.6667 1.6789 1.7114 1.7120 1.7432 1.7556 2.6001 2.6026 2.7625 2.7699 2.8033 2.8051 9.2896 9.2905 10.4384 10.4456 10.5651 10.5694 11.3570 11.3622 11.5541 11.5550 12.0927 12.0948 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 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 0.4619-0.1633 ( 16589 PWs) bands (ev): -39.8640 -39.8640 -39.8449 -39.8449 -39.8338 -39.8338 -39.8338 -39.8338 -39.8251 -39.8251 -39.8251 -39.8251 -17.7130 -17.7130 -15.1378 -15.1378 -15.1244 -15.1244 -15.1200 -15.1200 -11.5107 -11.5107 -10.1643 -10.1643 -4.6444 -4.6444 -2.5333 -2.5333 -2.3180 -2.3180 -2.3122 -2.3118 -0.5351 -0.5351 -0.5268 -0.5254 -0.1076 -0.1076 0.1613 0.1613 0.1798 0.1804 1.3009 1.3009 1.3899 1.3899 1.4112 1.4113 1.6661 1.6661 1.7093 1.7093 1.7358 1.7363 2.6416 2.6416 2.7637 2.7637 2.7903 2.7903 9.4891 9.4891 9.9583 9.9583 10.7790 10.7790 11.6199 11.6199 11.6332 11.6339 12.0238 12.0290 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 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 0.4619 0.0816 ( 16567 PWs) bands (ev): -39.8641 -39.8641 -39.8418 -39.8418 -39.8363 -39.8363 -39.8346 -39.8346 -39.8272 -39.8272 -39.8227 -39.8227 -17.7132 -17.7132 -15.1406 -15.1366 -15.1261 -15.1221 -15.1193 -15.1192 -11.5103 -11.5103 -10.1674 -10.1674 -4.6209 -4.6208 -2.5707 -2.5656 -2.3182 -2.3174 -2.2957 -2.2908 -0.5049 -0.5044 -0.4116 -0.4098 -0.1328 -0.1238 0.0410 0.0452 0.0806 0.0861 1.2824 1.2942 1.3469 1.3483 1.5007 1.5091 1.6865 1.6941 1.7327 1.7394 1.7625 1.7741 2.5813 2.5838 2.7669 2.7698 2.7890 2.7904 9.5226 9.5236 10.2651 10.2662 10.7554 10.7586 11.1916 11.1928 11.4897 11.4899 12.1266 12.1300 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 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 0.4619 0.3266 ( 16569 PWs) bands (ev): -39.8619 -39.8619 -39.8376 -39.8376 -39.8375 -39.8375 -39.8375 -39.8375 -39.8308 -39.8308 -39.8215 -39.8215 -17.7140 -17.7140 -15.1419 -15.1419 -15.1228 -15.1228 -15.1179 -15.1179 -11.5086 -11.5086 -10.1760 -10.1760 -4.5140 -4.5140 -2.6292 -2.6292 -2.3054 -2.3054 -2.2986 -2.2986 -0.4326 -0.4326 -0.2839 -0.2839 -0.1628 -0.1628 -0.1441 -0.1441 -0.1364 -0.1364 1.2937 1.2937 1.3261 1.3261 1.6684 1.6684 1.7145 1.7145 1.7821 1.7821 1.7941 1.7941 2.4877 2.4877 2.7760 2.7760 2.7870 2.7870 9.8370 9.8370 10.4075 10.4075 10.8563 10.8563 11.0612 11.0612 11.4875 11.4875 11.4935 11.4935 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 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 0.4619-0.6532 ( 16588 PWs) bands (ev): -39.8603 -39.8603 -39.8407 -39.8407 -39.8377 -39.8377 -39.8363 -39.8363 -39.8291 -39.8291 -39.8226 -39.8226 -17.7143 -17.7143 -15.1453 -15.1406 -15.1251 -15.1205 -15.1176 -15.1174 -11.5077 -11.5077 -10.1784 -10.1784 -4.4679 -4.4678 -2.7005 -2.6950 -2.2899 -2.2895 -2.2518 -2.2461 -0.4524 -0.4506 -0.3920 -0.3918 -0.3101 -0.3016 -0.0747 -0.0666 -0.0137 -0.0129 1.2639 1.2717 1.3334 1.3367 1.5790 1.6009 1.7070 1.7117 1.7867 1.7998 1.8253 1.8469 2.5725 2.5802 2.7754 2.7772 2.7858 2.7892 10.0096 10.0106 10.2040 10.2054 10.6446 10.6467 10.8208 10.8284 11.6311 11.6314 11.9743 11.9799 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 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 0.4619-0.4082 ( 16574 PWs) bands (ev): -39.8618 -39.8618 -39.8444 -39.8444 -39.8358 -39.8358 -39.8338 -39.8338 -39.8259 -39.8259 -39.8251 -39.8251 -17.7137 -17.7137 -15.1432 -15.1375 -15.1267 -15.1214 -15.1188 -15.1184 -11.5091 -11.5091 -10.1711 -10.1711 -4.5545 -4.5543 -2.6399 -2.6336 -2.2981 -2.2978 -2.2579 -2.2517 -0.5572 -0.5566 -0.4838 -0.4836 -0.1991 -0.1872 0.0580 0.0698 0.1369 0.1371 1.2484 1.2669 1.3718 1.3767 1.4504 1.4518 1.6805 1.6906 1.7553 1.7609 1.8003 1.8183 2.6516 2.6643 2.7549 2.7559 2.7862 2.7867 9.7207 9.7217 10.1909 10.1929 10.3898 10.3907 11.1992 11.2061 11.6840 11.6848 12.1899 12.1963 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 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 = 0.2000 0.3464-0.2449 ( 16567 PWs) bands (ev): -39.8641 -39.8641 -39.8418 -39.8418 -39.8363 -39.8363 -39.8346 -39.8346 -39.8272 -39.8272 -39.8227 -39.8227 -17.7132 -17.7132 -15.1406 -15.1366 -15.1261 -15.1221 -15.1193 -15.1192 -11.5103 -11.5103 -10.1674 -10.1674 -4.6209 -4.6208 -2.5707 -2.5656 -2.3182 -2.3174 -2.2957 -2.2908 -0.5049 -0.5044 -0.4116 -0.4098 -0.1328 -0.1238 0.0410 0.0452 0.0806 0.0861 1.2824 1.2941 1.3469 1.3483 1.5007 1.5091 1.6865 1.6941 1.7327 1.7394 1.7625 1.7741 2.5813 2.5838 2.7669 2.7698 2.7890 2.7904 9.5226 9.5236 10.2651 10.2662 10.7554 10.7586 11.1916 11.1928 11.4897 11.4898 12.1266 12.1300 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 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 = 0.2000 0.3464-0.0000 ( 16544 PWs) bands (ev): -39.8658 -39.8658 -39.8413 -39.8413 -39.8374 -39.8374 -39.8337 -39.8337 -39.8252 -39.8252 -39.8233 -39.8233 -17.7127 -17.7127 -15.1387 -15.1336 -15.1273 -15.1227 -15.1202 -15.1197 -11.5116 -11.5116 -10.1625 -10.1625 -4.6875 -4.6874 -2.5302 -2.5241 -2.3238 -2.3228 -2.3078 -2.3032 -0.5176 -0.5168 -0.3741 -0.3717 -0.1159 -0.0997 0.0380 0.0526 0.1905 0.1909 1.2944 1.3342 1.3666 1.3701 1.3901 1.4095 1.6667 1.6789 1.7114 1.7120 1.7432 1.7556 2.6001 2.6026 2.7625 2.7699 2.8033 2.8051 9.2896 9.2905 10.4384 10.4456 10.5651 10.5694 11.3570 11.3622 11.5541 11.5550 12.0927 12.0948 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 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 = 0.2000 0.3464-0.7348 ( 16507 PWs) bands (ev): -39.8609 -39.8609 -39.8418 -39.8418 -39.8375 -39.8375 -39.8356 -39.8356 -39.8272 -39.8272 -39.8236 -39.8236 -17.7141 -17.7141 -15.1449 -15.1390 -15.1262 -15.1205 -15.1181 -15.1177 -11.5082 -11.5082 -10.1756 -10.1756 -4.5016 -4.5013 -2.6880 -2.6815 -2.2917 -2.2914 -2.2405 -2.2345 -0.5161 -0.5149 -0.4020 -0.3999 -0.2877 -0.2772 -0.0535 -0.0450 0.0899 0.0912 1.2172 1.2239 1.4089 1.4124 1.4880 1.5080 1.7004 1.7116 1.7464 1.7560 1.8370 1.8758 2.6170 2.6302 2.7577 2.7641 2.7886 2.7950 9.9642 9.9647 10.1442 10.1456 10.5633 10.5641 10.7510 10.7594 11.8742 11.8763 12.0712 12.0759 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 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 = 0.2000-0.5774 0.0816 ( 16574 PWs) bands (ev): -39.8618 -39.8618 -39.8444 -39.8444 -39.8358 -39.8358 -39.8338 -39.8338 -39.8259 -39.8259 -39.8251 -39.8251 -17.7137 -17.7137 -15.1432 -15.1375 -15.1267 -15.1214 -15.1188 -15.1184 -11.5091 -11.5091 -10.1711 -10.1711 -4.5545 -4.5543 -2.6399 -2.6336 -2.2981 -2.2978 -2.2579 -2.2517 -0.5572 -0.5566 -0.4838 -0.4836 -0.1991 -0.1872 0.0580 0.0698 0.1369 0.1371 1.2484 1.2669 1.3718 1.3768 1.4504 1.4518 1.6805 1.6906 1.7553 1.7609 1.8003 1.8183 2.6516 2.6643 2.7549 2.7559 2.7862 2.7867 9.7207 9.7217 10.1909 10.1929 10.3898 10.3907 11.1992 11.2061 11.6840 11.6848 12.1898 12.1963 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 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 = 0.2000-0.5774 0.5715 ( 16507 PWs) bands (ev): -39.8609 -39.8609 -39.8418 -39.8418 -39.8375 -39.8375 -39.8356 -39.8356 -39.8272 -39.8272 -39.8236 -39.8236 -17.7141 -17.7141 -15.1449 -15.1390 -15.1262 -15.1205 -15.1181 -15.1177 -11.5082 -11.5082 -10.1756 -10.1756 -4.5016 -4.5013 -2.6880 -2.6815 -2.2917 -2.2914 -2.2405 -2.2345 -0.5161 -0.5149 -0.4020 -0.3999 -0.2877 -0.2772 -0.0535 -0.0450 0.0899 0.0912 1.2172 1.2239 1.4089 1.4124 1.4880 1.5080 1.7004 1.7116 1.7464 1.7560 1.8370 1.8758 2.6170 2.6302 2.7577 2.7641 2.7886 2.7950 9.9642 9.9647 10.1442 10.1456 10.5633 10.5641 10.7510 10.7594 11.8742 11.8763 12.0712 12.0759 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 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 = 0.2000-0.5774-0.4082 ( 16588 PWs) bands (ev): -39.8603 -39.8603 -39.8407 -39.8407 -39.8377 -39.8377 -39.8363 -39.8363 -39.8291 -39.8291 -39.8226 -39.8226 -17.7143 -17.7143 -15.1453 -15.1406 -15.1251 -15.1205 -15.1176 -15.1174 -11.5077 -11.5077 -10.1784 -10.1784 -4.4679 -4.4678 -2.7005 -2.6950 -2.2899 -2.2895 -2.2518 -2.2461 -0.4524 -0.4506 -0.3920 -0.3918 -0.3101 -0.3016 -0.0747 -0.0666 -0.0137 -0.0129 1.2639 1.2717 1.3334 1.3367 1.5790 1.6009 1.7070 1.7117 1.7867 1.7998 1.8253 1.8469 2.5725 2.5802 2.7754 2.7772 2.7858 2.7892 10.0096 10.0106 10.2040 10.2054 10.6446 10.6467 10.8208 10.8284 11.6311 11.6314 11.9744 11.9798 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 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 5.8004 ev ! total energy = -301.21330208 Ry Harris-Foulkes estimate = -301.21330208 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -134.23319667 Ry hartree contribution = 87.88234307 Ry xc contribution = -75.62586425 Ry ewald contribution = -179.23658423 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Li6PClO5.save init_run : 9.79s CPU 5.17s WALL ( 1 calls) electrons : 206.52s CPU 118.51s WALL ( 1 calls) Called by init_run: wfcinit : 8.36s CPU 4.34s WALL ( 1 calls) potinit : 0.17s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 172.24s CPU 100.10s WALL ( 13 calls) sum_band : 29.56s CPU 15.63s WALL ( 13 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.21s CPU 0.10s WALL ( 14 calls) newd : 4.47s CPU 2.67s WALL ( 14 calls) mix_rho : 0.23s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.30s CPU 0.66s WALL ( 513 calls) cegterg : 162.46s CPU 94.96s WALL ( 247 calls) Called by sum_band: sum_band:bec : 2.75s CPU 1.40s WALL ( 247 calls) addusdens : 3.01s CPU 1.88s WALL ( 13 calls) Called by *egterg: h_psi : 113.26s CPU 61.68s WALL ( 1204 calls) s_psi : 9.86s CPU 5.57s WALL ( 1204 calls) g_psi : 0.28s CPU 0.19s WALL ( 938 calls) cdiaghg : 19.53s CPU 14.36s WALL ( 1185 calls) cegterg:over : 8.31s CPU 5.64s WALL ( 938 calls) cegterg:upda : 8.56s CPU 5.43s WALL ( 938 calls) cegterg:last : 1.50s CPU 1.35s WALL ( 247 calls) cdiaghg:chol : 1.10s CPU 0.83s WALL ( 1185 calls) cdiaghg:inve : 0.71s CPU 0.54s WALL ( 1185 calls) cdiaghg:para : 1.43s CPU 0.97s WALL ( 2370 calls) Called by h_psi: h_psi:vloc : 91.24s CPU 49.35s WALL ( 1204 calls) h_psi:vnl : 21.46s CPU 12.05s WALL ( 1204 calls) add_vuspsi : 11.00s CPU 6.18s WALL ( 1204 calls) General routines calbec : 14.47s CPU 7.94s WALL ( 1451 calls) fft : 0.76s CPU 0.39s WALL ( 262 calls) fftw : 100.94s CPU 54.27s WALL ( 238908 calls) Parallel routines fft_scatter : 44.55s CPU 24.52s WALL ( 239170 calls) PWSCF : 3m42.25s CPU 2m12.14s WALL This run was terminated on: 15:43:10 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=