Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:22 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 72 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 40 39 10 2215 2164 304 Max 41 40 11 2221 2186 313 Sum 2915 2871 783 159691 156627 22305 bravais-lattice index = 14 lattice parameter (alat) = 12.3248 a.u. unit-cell volume = 1620.9593 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 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)= 12.324793 celldm(2)= 0.743484 celldm(3)= 1.215777 celldm(4)= 0.287193 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.743484 0.000000 ) a(3) = ( 0.000000 0.349163 1.164560 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.345020 -0.403269 ) b(3) = ( 0.000000 0.000000 0.858694 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) Cs 9.00 132.90550 Cs( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2862312), wk = 0.0444444 k( 3) = ( 0.0000000 0.2690039 -0.0806539), wk = 0.0444444 k( 4) = ( 0.0000000 0.2690039 0.2055773), wk = 0.0444444 k( 5) = ( 0.0000000 0.2690039 -0.3668850), wk = 0.0444444 k( 6) = ( 0.0000000 0.5380078 -0.1613077), wk = 0.0444444 k( 7) = ( 0.0000000 0.5380078 0.1249234), wk = 0.0444444 k( 8) = ( 0.0000000 0.5380078 -0.4475389), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.2862312), wk = 0.0888889 k( 11) = ( 0.3333333 0.2690039 -0.0806539), wk = 0.0888889 k( 12) = ( 0.3333333 0.2690039 0.2055773), wk = 0.0888889 k( 13) = ( 0.3333333 0.2690039 -0.3668850), wk = 0.0888889 k( 14) = ( 0.3333333 0.5380078 -0.1613077), wk = 0.0888889 k( 15) = ( 0.3333333 0.5380078 0.1249234), wk = 0.0888889 k( 16) = ( 0.3333333 0.5380078 -0.4475389), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 159691 G-vectors FFT dimensions: ( 72, 54, 90) Smooth grid: 156627 G-vectors FFT dimensions: ( 72, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 572, 96) NL pseudopotentials 1.36 Mb ( 286, 312) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2217) G-vector shells 0.02 Mb ( 2162) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.35 Mb ( 572, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.91 Mb ( 312, 2, 96) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.92326, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 126.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 21.8 secs total energy = -370.51152223 Ry Harris-Foulkes estimate = -372.67955449 Ry estimated scf accuracy < 2.99862867 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.4 total cpu time spent up to now is 35.2 secs total energy = -371.23920133 Ry Harris-Foulkes estimate = -372.44331847 Ry estimated scf accuracy < 2.38351244 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 1.8 total cpu time spent up to now is 43.0 secs total energy = -371.20636386 Ry Harris-Foulkes estimate = -371.42630803 Ry estimated scf accuracy < 0.38088920 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.9 total cpu time spent up to now is 58.3 secs total energy = -371.80388435 Ry Harris-Foulkes estimate = -371.99530264 Ry estimated scf accuracy < 0.78057259 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 65.9 secs total energy = -371.62719157 Ry Harris-Foulkes estimate = -371.81202789 Ry estimated scf accuracy < 0.44805998 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.4 total cpu time spent up to now is 77.5 secs total energy = -371.75772291 Ry Harris-Foulkes estimate = -371.76166441 Ry estimated scf accuracy < 0.01287233 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.8 total cpu time spent up to now is 86.0 secs total energy = -371.75532959 Ry Harris-Foulkes estimate = -371.75835475 Ry estimated scf accuracy < 0.00571296 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 7.0 total cpu time spent up to now is 101.3 secs total energy = -371.75708082 Ry Harris-Foulkes estimate = -371.75843423 Ry estimated scf accuracy < 0.00329411 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 2.6 total cpu time spent up to now is 109.4 secs total energy = -371.75728030 Ry Harris-Foulkes estimate = -371.75732128 Ry estimated scf accuracy < 0.00092953 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 5.1 total cpu time spent up to now is 120.4 secs total energy = -371.75751133 Ry Harris-Foulkes estimate = -371.75756698 Ry estimated scf accuracy < 0.00027849 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 3.9 total cpu time spent up to now is 130.5 secs total energy = -371.75751491 Ry Harris-Foulkes estimate = -371.75755304 Ry estimated scf accuracy < 0.00014997 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 1.6 total cpu time spent up to now is 138.2 secs total energy = -371.75747517 Ry Harris-Foulkes estimate = -371.75752099 Ry estimated scf accuracy < 0.00007895 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-08, avg # of iterations = 3.7 total cpu time spent up to now is 150.5 secs total energy = -371.75750888 Ry Harris-Foulkes estimate = -371.75752594 Ry estimated scf accuracy < 0.00004279 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 158.0 secs total energy = -371.75750129 Ry Harris-Foulkes estimate = -371.75751049 Ry estimated scf accuracy < 0.00001438 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.0 total cpu time spent up to now is 172.0 secs total energy = -371.75751250 Ry Harris-Foulkes estimate = -371.75752195 Ry estimated scf accuracy < 0.00002710 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 1.1 total cpu time spent up to now is 179.7 secs total energy = -371.75750903 Ry Harris-Foulkes estimate = -371.75751314 Ry estimated scf accuracy < 0.00001107 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 3.0 total cpu time spent up to now is 191.4 secs total energy = -371.75751454 Ry Harris-Foulkes estimate = -371.75751431 Ry estimated scf accuracy < 0.00000067 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 2.4 total cpu time spent up to now is 199.7 secs total energy = -371.75751442 Ry Harris-Foulkes estimate = -371.75751458 Ry estimated scf accuracy < 0.00000114 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 207.1 secs total energy = -371.75751410 Ry Harris-Foulkes estimate = -371.75751443 Ry estimated scf accuracy < 0.00000089 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-10, avg # of iterations = 1.3 total cpu time spent up to now is 214.7 secs total energy = -371.75751400 Ry Harris-Foulkes estimate = -371.75751413 Ry estimated scf accuracy < 0.00000031 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-10, avg # of iterations = 3.3 total cpu time spent up to now is 226.4 secs total energy = -371.75751413 Ry Harris-Foulkes estimate = -371.75751416 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 4.1 total cpu time spent up to now is 239.6 secs total energy = -371.75751415 Ry Harris-Foulkes estimate = -371.75751416 Ry estimated scf accuracy < 0.00000005 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 247.2 secs total energy = -371.75751414 Ry Harris-Foulkes estimate = -371.75751415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-11, avg # of iterations = 3.0 total cpu time spent up to now is 258.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19565 PWs) bands (ev): -18.8681 -18.8681 -18.7534 -18.7534 -16.8908 -16.8908 -16.4804 -16.4804 -15.9881 -15.9881 -15.2997 -15.2997 -15.2960 -15.2960 -15.1925 -15.1925 -14.9861 -14.9861 -14.8536 -14.8536 -7.4417 -7.4417 -6.9197 -6.9197 -5.2802 -5.2802 -4.9471 -4.9471 -4.1366 -4.1366 -4.1326 -4.1326 -3.4663 -3.4663 -2.8584 -2.8584 -2.7415 -2.7415 -2.7312 -2.7312 -2.4852 -2.4852 -2.0906 -2.0906 -2.0217 -2.0217 -1.8945 -1.8945 -0.8899 -0.8899 -0.8421 -0.8421 -0.5326 -0.5326 -0.3895 -0.3895 -0.1212 -0.1212 0.0076 0.0076 0.4349 0.4349 0.6533 0.6533 0.7221 0.7221 0.7844 0.7844 1.6368 1.6368 1.7142 1.7142 1.7739 1.7739 1.7965 1.7965 2.2846 2.2846 2.4200 2.4200 7.8081 7.8081 9.2241 9.2241 9.4145 9.4145 9.4285 9.4285 9.5127 9.5127 10.4564 10.4564 11.1717 11.1718 11.2554 11.2554 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 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 0.2862 ( 19569 PWs) bands (ev): -18.8544 -18.8544 -18.7671 -18.7671 -16.8937 -16.8937 -16.4792 -16.4792 -15.9879 -15.9879 -15.3104 -15.3104 -15.3001 -15.3001 -15.1929 -15.1929 -14.9716 -14.9716 -14.8489 -14.8489 -7.4473 -7.4473 -6.9112 -6.9112 -5.3179 -5.3179 -4.9342 -4.9342 -4.1602 -4.1602 -4.0701 -4.0701 -3.4697 -3.4697 -2.9052 -2.9052 -2.7768 -2.7768 -2.6853 -2.6853 -2.5658 -2.5658 -2.0942 -2.0942 -2.0408 -2.0408 -1.8482 -1.8482 -0.8855 -0.8855 -0.6306 -0.6306 -0.4937 -0.4937 -0.3469 -0.3469 -0.2020 -0.2020 0.1261 0.1261 0.2897 0.2897 0.6391 0.6391 0.7117 0.7117 0.7635 0.7635 1.6101 1.6101 1.6283 1.6283 1.7312 1.7312 1.8087 1.8087 2.2611 2.2611 2.4296 2.4296 8.3266 8.3266 9.0548 9.0548 9.4276 9.4276 9.5386 9.5386 9.8299 9.8299 10.6514 10.6514 10.7278 10.7278 10.8201 10.8201 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 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 0.2690-0.0807 ( 19581 PWs) bands (ev): -18.8222 -18.8222 -18.7074 -18.7074 -16.9348 -16.9348 -16.5538 -16.5538 -15.9855 -15.9855 -15.3335 -15.3335 -15.2899 -15.2899 -15.1930 -15.1930 -15.0461 -15.0461 -14.8470 -14.8470 -7.2258 -7.2258 -6.6407 -6.6407 -5.2675 -5.2675 -4.9510 -4.9510 -4.2193 -4.2193 -4.1056 -4.1056 -3.5345 -3.5345 -2.9045 -2.9045 -2.8251 -2.8251 -2.7178 -2.7178 -2.5268 -2.5268 -2.0821 -2.0821 -2.0442 -2.0442 -1.8917 -1.8917 -1.0333 -1.0333 -0.7509 -0.7509 -0.5871 -0.5871 -0.3308 -0.3308 -0.1010 -0.1010 -0.0023 -0.0023 0.2602 0.2602 0.5791 0.5791 0.6389 0.6389 0.6864 0.6864 1.5373 1.5373 1.7089 1.7089 1.7448 1.7448 1.7857 1.7857 2.2032 2.2032 2.4614 2.4614 8.3167 8.3167 9.4646 9.4646 9.6611 9.6611 9.6964 9.6964 9.7959 9.7959 10.2585 10.2585 10.8644 10.8644 10.9543 10.9543 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 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 0.2690 0.2056 ( 19580 PWs) bands (ev): -18.8111 -18.8111 -18.7196 -18.7196 -16.9358 -16.9358 -16.5520 -16.5520 -15.9853 -15.9853 -15.3433 -15.3433 -15.2839 -15.2839 -15.1933 -15.1933 -15.0006 -15.0006 -14.8892 -14.8892 -7.2360 -7.2360 -6.6344 -6.6344 -5.2513 -5.2513 -4.9362 -4.9362 -4.1876 -4.1876 -4.1277 -4.1277 -3.5430 -3.5430 -2.9013 -2.9013 -2.7998 -2.7998 -2.7665 -2.7665 -2.5353 -2.5353 -2.1415 -2.1415 -2.1011 -2.1011 -1.8173 -1.8173 -0.9444 -0.9444 -0.8307 -0.8307 -0.6286 -0.6286 -0.2545 -0.2545 -0.1624 -0.1624 0.1058 0.1058 0.3396 0.3396 0.5683 0.5683 0.6145 0.6145 0.6277 0.6277 1.5037 1.5037 1.6281 1.6281 1.7472 1.7472 1.8087 1.8087 2.2374 2.2374 2.4511 2.4511 8.5639 8.5639 9.4749 9.4749 9.7284 9.7284 9.8765 9.8765 9.9208 9.9208 10.3410 10.3410 10.4307 10.4307 10.9606 10.9606 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 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 0.2690-0.3669 ( 19577 PWs) bands (ev): -18.8084 -18.8084 -18.7214 -18.7214 -16.9365 -16.9365 -16.5533 -16.5533 -15.9853 -15.9853 -15.3561 -15.3561 -15.2865 -15.2865 -15.1933 -15.1933 -15.0197 -15.0197 -14.8504 -14.8504 -7.2312 -7.2312 -6.6351 -6.6351 -5.3027 -5.3027 -4.9395 -4.9395 -4.1952 -4.1952 -4.0924 -4.0924 -3.5296 -3.5296 -2.9200 -2.9200 -2.8620 -2.8620 -2.7039 -2.7039 -2.5732 -2.5732 -2.0858 -2.0858 -2.0663 -2.0663 -1.8427 -1.8427 -0.9139 -0.9139 -0.7503 -0.7503 -0.6344 -0.6344 -0.3010 -0.3010 -0.1779 -0.1779 0.1254 0.1254 0.2574 0.2574 0.5935 0.5935 0.6336 0.6336 0.6656 0.6656 1.5140 1.5140 1.5803 1.5803 1.7479 1.7479 1.7754 1.7754 2.1914 2.1914 2.4632 2.4632 8.9293 8.9293 9.3492 9.3492 9.5998 9.5998 9.8275 9.8275 10.0218 10.0218 10.4801 10.4801 10.6955 10.6955 10.8386 10.8387 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 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 0.5380-0.1613 ( 19614 PWs) bands (ev): -18.7410 -18.7410 -18.6257 -18.6257 -17.0164 -17.0164 -16.6833 -16.6833 -15.9813 -15.9813 -15.3805 -15.3805 -15.2823 -15.2823 -15.1938 -15.1938 -15.1300 -15.1300 -14.8402 -14.8402 -6.8702 -6.8702 -6.1100 -6.1100 -5.2060 -5.2060 -4.9571 -4.9571 -4.3548 -4.3548 -4.0758 -4.0758 -3.7353 -3.7353 -2.9938 -2.9938 -2.7802 -2.7802 -2.7322 -2.7322 -2.5965 -2.5965 -2.1457 -2.1457 -2.0490 -2.0490 -1.8266 -1.8266 -1.2524 -1.2524 -1.1377 -1.1377 -0.6776 -0.6776 -0.2318 -0.2318 -0.0583 -0.0583 -0.0163 -0.0163 0.1606 0.1606 0.4428 0.4428 0.6125 0.6125 0.6651 0.6651 1.4086 1.4086 1.6513 1.6513 1.7055 1.7055 1.7300 1.7300 2.1176 2.1176 2.5058 2.5058 9.2523 9.2523 9.4552 9.4552 9.9379 9.9379 10.0162 10.0162 10.4401 10.4401 10.5341 10.5341 10.7888 10.7888 10.9635 10.9636 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 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 0.5380 0.1249 ( 19606 PWs) bands (ev): -18.7314 -18.7314 -18.6371 -18.6371 -17.0169 -17.0169 -16.6808 -16.6808 -15.9811 -15.9811 -15.3723 -15.3723 -15.2915 -15.2915 -15.1941 -15.1941 -15.0670 -15.0670 -14.9060 -14.9060 -6.8742 -6.8742 -6.1059 -6.1059 -5.1753 -5.1753 -4.9429 -4.9429 -4.2988 -4.2988 -4.1417 -4.1417 -3.6995 -3.6995 -2.9534 -2.9534 -2.8481 -2.8481 -2.7571 -2.7571 -2.6276 -2.6276 -2.1593 -2.1593 -2.1291 -2.1291 -1.7407 -1.7407 -1.3382 -1.3382 -1.0893 -1.0893 -0.6153 -0.6153 -0.1390 -0.1390 -0.1123 -0.1123 0.0356 0.0356 0.1015 0.1015 0.3978 0.3978 0.5739 0.5739 0.6543 0.6543 1.3560 1.3560 1.6570 1.6570 1.7111 1.7111 1.7973 1.7973 2.1732 2.1732 2.4897 2.4897 9.4362 9.4362 9.5913 9.5913 9.9396 9.9396 10.1381 10.1381 10.1970 10.1970 10.6227 10.6227 10.6843 10.6843 10.9115 10.9115 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 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 0.5380-0.4475 ( 19607 PWs) bands (ev): -18.7298 -18.7298 -18.6382 -18.6382 -17.0170 -17.0170 -16.6815 -16.6815 -15.9811 -15.9811 -15.3910 -15.3910 -15.2819 -15.2819 -15.1941 -15.1941 -15.0790 -15.0790 -14.8825 -14.8825 -6.8745 -6.8745 -6.1048 -6.1048 -5.2142 -5.2142 -4.9448 -4.9448 -4.2816 -4.2816 -4.1249 -4.1249 -3.6955 -3.6955 -2.9638 -2.9638 -2.8821 -2.8821 -2.7393 -2.7393 -2.6495 -2.6495 -2.1159 -2.1159 -1.9659 -1.9659 -1.8926 -1.8926 -1.2845 -1.2845 -1.1206 -1.1206 -0.7028 -0.7028 -0.1901 -0.1901 -0.1015 -0.1015 0.1032 0.1032 0.1575 0.1575 0.4386 0.4386 0.5919 0.5919 0.6365 0.6365 1.3639 1.3639 1.6142 1.6142 1.7069 1.7069 1.7690 1.7690 2.1485 2.1485 2.4961 2.4961 9.4700 9.4700 9.5973 9.5973 10.1520 10.1520 10.2293 10.2293 10.4131 10.4131 10.4436 10.4436 10.6887 10.6887 11.0225 11.0225 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 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 = 0.3333-0.0000-0.0000 ( 19565 PWs) bands (ev): -18.8378 -18.8378 -18.7803 -18.7803 -16.8256 -16.8256 -16.6417 -16.6417 -15.7856 -15.7856 -15.4683 -15.4683 -15.2721 -15.2721 -15.2341 -15.2341 -14.9044 -14.9044 -14.8615 -14.8615 -7.3172 -7.3172 -7.0554 -7.0554 -5.2187 -5.2187 -5.0584 -5.0584 -4.1473 -4.1473 -4.0958 -4.0958 -3.2840 -3.2840 -2.9054 -2.9054 -2.7525 -2.7525 -2.6633 -2.6633 -2.4513 -2.4513 -2.3774 -2.3774 -1.9444 -1.9444 -1.8826 -1.8826 -0.8218 -0.8218 -0.6751 -0.6751 -0.5501 -0.5501 -0.4389 -0.4389 -0.0904 -0.0904 -0.0086 -0.0086 0.5407 0.5407 0.5622 0.5622 0.6863 0.6863 0.7226 0.7226 1.5340 1.5340 1.6121 1.6121 1.7850 1.7850 1.7970 1.7970 2.2541 2.2541 2.3218 2.3218 8.4857 8.4857 9.2235 9.2235 9.4756 9.4756 9.5062 9.5062 9.9627 9.9627 10.2305 10.2305 10.9559 10.9559 11.0718 11.0719 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 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 = 0.3333-0.0000 0.2862 ( 19566 PWs) bands (ev): -18.8302 -18.8302 -18.7865 -18.7865 -16.8294 -16.8294 -16.6443 -16.6443 -15.7897 -15.7897 -15.4874 -15.4874 -15.2646 -15.2646 -15.1991 -15.1991 -14.9133 -14.9133 -14.8642 -14.8642 -7.3203 -7.3203 -7.0509 -7.0509 -5.2601 -5.2601 -5.0841 -5.0841 -4.1176 -4.1176 -4.0666 -4.0666 -3.2142 -3.2142 -2.8657 -2.8657 -2.7394 -2.7394 -2.6548 -2.6548 -2.5512 -2.5512 -2.4791 -2.4791 -1.9678 -1.9678 -1.8089 -1.8089 -0.7900 -0.7900 -0.5854 -0.5854 -0.5309 -0.5309 -0.4661 -0.4661 -0.1312 -0.1312 0.0100 0.0100 0.4927 0.4927 0.6005 0.6005 0.6864 0.6864 0.7285 0.7285 1.5099 1.5099 1.5480 1.5480 1.7443 1.7443 1.7990 1.7990 2.2481 2.2481 2.3236 2.3236 8.8500 8.8500 9.1774 9.1774 9.5808 9.5808 9.6843 9.6843 10.0202 10.0202 10.1177 10.1177 10.9829 10.9829 11.0925 11.0925 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 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 = 0.3333 0.2690-0.0807 ( 19598 PWs) bands (ev): -18.7922 -18.7922 -18.7346 -18.7346 -16.8724 -16.8724 -16.6992 -16.6992 -15.7860 -15.7860 -15.4655 -15.4655 -15.2938 -15.2938 -15.2614 -15.2614 -14.9445 -14.9445 -14.8697 -14.8697 -7.0828 -7.0828 -6.7896 -6.7896 -5.2114 -5.2114 -5.0627 -5.0627 -4.1739 -4.1739 -4.0974 -4.0974 -3.3268 -3.3268 -2.9288 -2.9288 -2.8025 -2.8025 -2.7218 -2.7218 -2.5126 -2.5126 -2.3962 -2.3962 -1.9541 -1.9541 -1.8587 -1.8587 -0.9277 -0.9277 -0.7383 -0.7383 -0.5594 -0.5594 -0.4441 -0.4441 -0.1080 -0.1080 -0.0625 -0.0625 0.3850 0.3850 0.5372 0.5372 0.6090 0.6090 0.6924 0.6924 1.5133 1.5133 1.6078 1.6078 1.7546 1.7546 1.7792 1.7792 2.2267 2.2267 2.3532 2.3532 8.8647 8.8647 9.5048 9.5048 9.5675 9.5675 9.8077 9.8077 10.1048 10.1048 10.3127 10.3127 10.6718 10.6718 10.8793 10.8793 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 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 = 0.3333 0.2690 0.2056 ( 19586 PWs) bands (ev): -18.7862 -18.7862 -18.7404 -18.7404 -16.8746 -16.8746 -16.7007 -16.7007 -15.7880 -15.7880 -15.4804 -15.4804 -15.2830 -15.2830 -15.2184 -15.2184 -14.9452 -14.9452 -14.9032 -14.9032 -7.0907 -7.0907 -6.7887 -6.7887 -5.2070 -5.2070 -5.0680 -5.0680 -4.1441 -4.1441 -4.1015 -4.1015 -3.2743 -3.2743 -2.8948 -2.8948 -2.7728 -2.7728 -2.7137 -2.7137 -2.5725 -2.5725 -2.4678 -2.4678 -1.9611 -1.9611 -1.8579 -1.8579 -0.8953 -0.8953 -0.8028 -0.8028 -0.6246 -0.6246 -0.4387 -0.4387 -0.1221 -0.1221 -0.0673 -0.0673 0.4415 0.4415 0.5503 0.5503 0.6468 0.6468 0.7218 0.7218 1.4738 1.4738 1.5601 1.5601 1.7571 1.7571 1.8031 1.8031 2.2432 2.2432 2.3491 2.3491 9.0510 9.0510 9.5057 9.5057 9.6980 9.6980 9.7724 9.7724 9.9742 9.9742 10.1658 10.1658 10.8318 10.8318 10.9381 10.9382 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 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 = 0.3333 0.2690-0.3669 ( 19577 PWs) bands (ev): -18.7846 -18.7846 -18.7410 -18.7410 -16.8750 -16.8750 -16.7010 -16.7010 -15.7937 -15.7937 -15.4994 -15.4994 -15.2651 -15.2651 -15.2249 -15.2249 -14.9519 -14.9519 -14.8803 -14.8803 -7.0870 -7.0870 -6.7879 -6.7879 -5.2483 -5.2483 -5.0843 -5.0843 -4.1472 -4.1472 -4.0707 -4.0707 -3.2658 -3.2658 -2.8578 -2.8578 -2.7751 -2.7751 -2.7266 -2.7266 -2.6267 -2.6267 -2.4650 -2.4650 -1.9754 -1.9754 -1.7962 -1.7962 -0.8343 -0.8343 -0.7251 -0.7251 -0.6645 -0.6645 -0.5042 -0.5042 -0.1362 -0.1362 -0.0248 -0.0248 0.4282 0.4282 0.5671 0.5671 0.6618 0.6618 0.6867 0.6867 1.4830 1.4830 1.5269 1.5269 1.7479 1.7479 1.7776 1.7776 2.2175 2.2175 2.3491 2.3491 9.2637 9.2637 9.5597 9.5597 9.6998 9.6998 9.7984 9.7984 10.0849 10.0849 10.2819 10.2819 10.8195 10.8195 10.9311 10.9311 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 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 = 0.3333 0.5380-0.1613 ( 19592 PWs) bands (ev): -18.7115 -18.7115 -18.6537 -18.6537 -16.9589 -16.9589 -16.8043 -16.8043 -15.7864 -15.7864 -15.4527 -15.4527 -15.3469 -15.3469 -15.2977 -15.2977 -14.9911 -14.9911 -14.8831 -14.8831 -6.6833 -6.6833 -6.3026 -6.3026 -5.1709 -5.1709 -5.0687 -5.0687 -4.2241 -4.2241 -4.1032 -4.1032 -3.4652 -3.4652 -3.0018 -3.0018 -2.8282 -2.8282 -2.7605 -2.7605 -2.6023 -2.6023 -2.4150 -2.4150 -1.9274 -1.9274 -1.8269 -1.8269 -1.2087 -1.2087 -1.1265 -1.1265 -0.6816 -0.6816 -0.4435 -0.4435 -0.1546 -0.1546 -0.1049 -0.1049 0.2975 0.2975 0.3983 0.3983 0.6664 0.6664 0.7503 0.7503 1.4897 1.4897 1.5966 1.5966 1.6912 1.6912 1.7354 1.7354 2.1999 2.1999 2.3908 2.3908 9.4597 9.4597 9.5665 9.5665 9.8075 9.8075 10.0282 10.0282 10.2128 10.2128 10.5557 10.5557 10.8718 10.8718 11.0263 11.0263 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 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 = 0.3333 0.5380 0.1249 ( 19586 PWs) bands (ev): -18.7066 -18.7066 -18.6593 -18.6593 -16.9602 -16.9602 -16.8048 -16.8048 -15.7877 -15.7877 -15.4767 -15.4767 -15.3043 -15.3043 -15.2578 -15.2578 -14.9989 -14.9989 -14.9335 -14.9335 -6.6894 -6.6894 -6.3053 -6.3053 -5.1459 -5.1459 -5.0567 -5.0567 -4.1888 -4.1888 -4.1300 -4.1300 -3.4091 -3.4091 -2.9566 -2.9566 -2.8550 -2.8550 -2.7724 -2.7724 -2.6197 -2.6197 -2.5019 -2.5019 -1.9170 -1.9170 -1.8074 -1.8074 -1.2700 -1.2700 -1.1444 -1.1444 -0.6246 -0.6246 -0.4122 -0.4122 -0.2233 -0.2233 -0.0702 -0.0702 0.2084 0.2084 0.3258 0.3258 0.7013 0.7013 0.7654 0.7654 1.4618 1.4618 1.5844 1.5844 1.7607 1.7607 1.8031 1.8031 2.2365 2.2365 2.3907 2.3907 9.4418 9.4418 9.5018 9.5018 9.7262 9.7262 9.8995 9.8995 10.3963 10.3963 10.6510 10.6510 10.9255 10.9255 11.0887 11.0887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5380-0.4475 ( 19584 PWs) bands (ev): -18.7055 -18.7055 -18.6597 -18.6597 -16.9602 -16.9602 -16.8048 -16.8048 -15.7920 -15.7920 -15.4943 -15.4943 -15.2824 -15.2824 -15.2673 -15.2673 -15.0011 -15.0011 -14.9202 -14.9202 -6.6898 -6.6898 -6.3054 -6.3054 -5.1743 -5.1743 -5.0636 -5.0636 -4.1867 -4.1867 -4.1102 -4.1102 -3.3998 -3.3998 -2.9529 -2.9529 -2.8450 -2.8450 -2.7525 -2.7525 -2.6733 -2.6733 -2.4956 -2.4956 -1.8644 -1.8644 -1.8078 -1.8078 -1.2589 -1.2589 -1.1457 -1.1457 -0.7256 -0.7256 -0.4484 -0.4484 -0.2004 -0.2004 -0.0673 -0.0673 0.2900 0.2900 0.3846 0.3846 0.7112 0.7112 0.7517 0.7517 1.4590 1.4590 1.5561 1.5561 1.7516 1.7516 1.7737 1.7737 2.2167 2.2167 2.3882 2.3882 9.4653 9.4653 9.5698 9.5698 9.9394 9.9394 10.0451 10.0451 10.3009 10.3009 10.5143 10.5143 10.9393 10.9393 11.1299 11.1299 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 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 3.7381 ev ! total energy = -371.75751415 Ry Harris-Foulkes estimate = -371.75751415 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -215.19125021 Ry hartree contribution = 145.18611579 Ry xc contribution = -85.61210624 Ry ewald contribution = -216.14027348 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file CsPxHO2x2.save init_run : 3.82s CPU 3.99s WALL ( 1 calls) electrons : 249.93s CPU 252.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.04s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 213.95s CPU 216.15s WALL ( 24 calls) sum_band : 29.50s CPU 29.82s WALL ( 24 calls) v_of_rho : 0.21s CPU 0.20s WALL ( 25 calls) v_h : 0.02s CPU 0.02s WALL ( 25 calls) v_xc : 0.19s CPU 0.18s WALL ( 25 calls) newd : 5.99s CPU 6.01s WALL ( 25 calls) mix_rho : 0.22s CPU 0.22s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.69s CPU 0.67s WALL ( 784 calls) cegterg : 203.16s CPU 204.71s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.60s WALL ( 384 calls) addusdens : 1.09s CPU 1.10s WALL ( 24 calls) Called by *egterg: h_psi : 140.64s CPU 142.21s WALL ( 1584 calls) s_psi : 7.01s CPU 7.07s WALL ( 1584 calls) g_psi : 0.25s CPU 0.23s WALL ( 1184 calls) cdiaghg : 35.66s CPU 35.74s WALL ( 1568 calls) cegterg:over : 8.33s CPU 8.34s WALL ( 1184 calls) cegterg:upda : 6.39s CPU 6.28s WALL ( 1184 calls) cegterg:last : 2.14s CPU 2.19s WALL ( 385 calls) cdiaghg:chol : 1.52s CPU 1.52s WALL ( 1568 calls) cdiaghg:inve : 1.01s CPU 1.05s WALL ( 1568 calls) cdiaghg:para : 2.38s CPU 2.35s WALL ( 3136 calls) Called by h_psi: h_psi:vloc : 120.16s CPU 121.70s WALL ( 1584 calls) h_psi:vnl : 20.21s CPU 20.18s WALL ( 1584 calls) add_vuspsi : 10.84s CPU 10.85s WALL ( 1584 calls) General routines calbec : 12.71s CPU 12.70s WALL ( 1968 calls) fft : 0.51s CPU 0.49s WALL ( 759 calls) ffts : 0.12s CPU 0.12s WALL ( 196 calls) fftw : 137.31s CPU 138.99s WALL ( 474832 calls) interpolate : 0.23s CPU 0.25s WALL ( 196 calls) Parallel routines fft_scatter : 77.56s CPU 77.80s WALL ( 475787 calls) PWSCF : 4m20.88s CPU 4m25.04s WALL This run was terminated on: 14:36:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=