Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:55 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 96 57 16 2494 1095 172 Max 98 58 17 2497 1114 175 Sum 3493 2053 595 89823 39701 6249 bravais-lattice index = 14 lattice parameter (alat) = 12.5175 a.u. unit-cell volume = 912.8373 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 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)= 12.517545 celldm(2)= 1.000000 celldm(3)= 0.537409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.537409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.860779 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3101298), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6202596), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9303893), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3101298), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6202596), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9303893), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3101298), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6202596), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9303893), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3101298), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6202596), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9303893), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 89823 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 39701 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 284, 76) NL pseudopotentials 0.37 Mb ( 142, 172) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2494) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 284, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.40 Mb ( 172, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.98476, renormalised to 64.00000 Starting wfc are 94 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 10.2 secs total energy = -356.97748197 Ry Harris-Foulkes estimate = -359.48757491 Ry estimated scf accuracy < 3.34811788 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.2 total cpu time spent up to now is 16.2 secs total energy = -356.56552328 Ry Harris-Foulkes estimate = -359.86595606 Ry estimated scf accuracy < 7.86925919 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 3.8 total cpu time spent up to now is 21.0 secs total energy = -358.54067048 Ry Harris-Foulkes estimate = -358.74101571 Ry estimated scf accuracy < 0.50988115 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-04, avg # of iterations = 3.2 total cpu time spent up to now is 25.3 secs total energy = -358.55317584 Ry Harris-Foulkes estimate = -358.59919695 Ry estimated scf accuracy < 0.10998293 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 5.9 total cpu time spent up to now is 30.8 secs total energy = -358.56926846 Ry Harris-Foulkes estimate = -358.57472530 Ry estimated scf accuracy < 0.01158247 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 6.8 total cpu time spent up to now is 36.9 secs total energy = -358.57129935 Ry Harris-Foulkes estimate = -358.57225312 Ry estimated scf accuracy < 0.00215378 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.37E-06, avg # of iterations = 7.1 total cpu time spent up to now is 42.5 secs total energy = -358.57159219 Ry Harris-Foulkes estimate = -358.57176843 Ry estimated scf accuracy < 0.00033870 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-07, avg # of iterations = 4.2 total cpu time spent up to now is 47.6 secs total energy = -358.57169941 Ry Harris-Foulkes estimate = -358.57170513 Ry estimated scf accuracy < 0.00001248 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 3.6 total cpu time spent up to now is 52.4 secs total energy = -358.57170336 Ry Harris-Foulkes estimate = -358.57170349 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-10, avg # of iterations = 4.2 total cpu time spent up to now is 57.2 secs total energy = -358.57170354 Ry Harris-Foulkes estimate = -358.57170356 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-11, avg # of iterations = 4.0 total cpu time spent up to now is 62.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4965 PWs) bands (ev): -27.4813 -27.4813 -27.4371 -27.4371 -21.5959 -21.5959 -16.0379 -16.0379 -16.0349 -16.0349 -15.0347 -15.0347 -15.0209 -15.0209 -14.9529 -14.9529 -10.2291 -10.2291 -10.1084 -10.1084 -9.2075 -9.2075 -9.0264 -9.0264 -8.9670 -8.9670 -8.8866 -8.8866 -5.3922 -5.3922 -3.3650 -3.3650 -3.0872 -3.0872 -3.0688 -3.0688 -0.2202 -0.2202 -0.2080 -0.2080 -0.0849 -0.0849 2.0758 2.0758 2.1003 2.1003 2.2377 2.2377 2.6629 2.6629 2.6631 2.6631 3.5333 3.5333 3.5342 3.5342 3.8805 3.8805 3.9409 3.9409 3.9818 3.9818 4.0395 4.0395 7.9951 7.9951 9.8845 9.8845 10.3382 10.3382 11.9344 11.9344 11.9640 11.9640 12.8861 12.8861 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 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 0.3101 ( 4983 PWs) bands (ev): -27.4665 -27.4665 -27.4246 -27.4246 -21.5870 -21.5870 -16.0301 -16.0301 -16.0271 -16.0271 -15.0008 -15.0008 -14.9983 -14.9983 -14.9890 -14.9890 -10.2507 -10.2507 -10.1556 -10.1556 -9.2090 -9.2089 -9.0501 -9.0501 -9.0471 -9.0471 -8.9882 -8.9882 -5.3840 -5.3840 -3.4967 -3.4967 -3.0690 -3.0690 -3.0515 -3.0512 -0.2609 -0.2609 -0.2523 -0.2522 -0.0043 -0.0043 2.0229 2.0229 2.0468 2.0483 2.5580 2.5580 2.5870 2.5871 2.5871 2.5891 3.4883 3.4883 3.4982 3.5014 3.7123 3.7123 3.8361 3.8361 3.8513 3.8552 3.8888 3.8888 7.8231 7.8231 10.5038 10.5038 11.0129 11.0129 12.3065 12.3095 12.3383 12.3383 13.2340 13.2801 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 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 0.6203 ( 4947 PWs) bands (ev): -27.4366 -27.4366 -27.3995 -27.3995 -21.5691 -21.5691 -16.0143 -16.0143 -16.0113 -16.0113 -15.0944 -15.0944 -14.9269 -14.9269 -14.9231 -14.9231 -10.3853 -10.3853 -10.1722 -10.1722 -9.3114 -9.3114 -9.2669 -9.2668 -9.0529 -9.0529 -9.0349 -9.0349 -5.3677 -5.3677 -3.7469 -3.7469 -3.0305 -3.0305 -3.0146 -3.0142 -0.3569 -0.3569 -0.3555 -0.3554 0.1570 0.1570 1.9301 1.9301 1.9563 1.9579 2.4451 2.4451 2.4471 2.4496 3.1661 3.1661 3.1969 3.1969 3.4278 3.4278 3.4530 3.4595 3.5896 3.5896 3.5973 3.6042 3.8775 3.8775 7.5733 7.5733 11.7162 11.7162 12.5172 12.5173 12.5315 12.5507 12.6670 12.6670 13.2626 13.2802 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 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 0.0000-0.9304 ( 4958 PWs) bands (ev): -27.4215 -27.4215 -27.3869 -27.3869 -21.5601 -21.5601 -16.0064 -16.0064 -16.0034 -16.0034 -15.1427 -15.1427 -14.8894 -14.8894 -14.8893 -14.8893 -10.4700 -10.4700 -10.1702 -10.1702 -9.4309 -9.4309 -9.3120 -9.3120 -9.0765 -9.0765 -9.0132 -9.0132 -5.3597 -5.3597 -3.8663 -3.8663 -3.0100 -3.0100 -2.9948 -2.9948 -0.4146 -0.4146 -0.4124 -0.4124 0.2399 0.2399 1.8930 1.8930 1.9227 1.9227 2.3771 2.3771 2.3796 2.3796 2.9129 2.9129 3.4064 3.4064 3.4525 3.4525 3.4631 3.4631 3.4703 3.4703 3.5873 3.5873 3.7963 3.7963 7.4677 7.4677 12.1699 12.1699 12.1913 12.1913 12.3734 12.3734 13.2312 13.2312 13.2783 13.2783 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 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 0.2887-0.0000 ( 4986 PWs) bands (ev): -27.4756 -27.4756 -27.4427 -27.4427 -21.5969 -21.5969 -16.0421 -16.0417 -16.0394 -16.0390 -15.0255 -15.0232 -15.0118 -15.0093 -14.9566 -14.9564 -10.2220 -10.2189 -10.1248 -10.1218 -9.1995 -9.1917 -9.0573 -9.0484 -8.9614 -8.9608 -8.8969 -8.8965 -5.3351 -5.3344 -3.3659 -3.3659 -3.1404 -3.1314 -3.1247 -3.1160 -0.1889 -0.1838 -0.1413 -0.1358 -0.0598 -0.0589 1.9541 1.9696 1.9999 2.0147 2.5318 2.5327 2.6279 2.6281 2.6365 2.6366 3.5698 3.5699 3.6159 3.6163 3.7099 3.7188 3.7763 3.7870 3.9907 3.9921 4.0580 4.0586 7.9562 7.9562 10.2822 10.2827 10.6222 10.6226 11.7264 11.7266 11.8207 11.8227 12.4927 12.4988 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 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 0.2887 0.3101 ( 4979 PWs) bands (ev): -27.4611 -27.4611 -27.4299 -27.4299 -21.5880 -21.5880 -16.0329 -16.0325 -16.0300 -16.0296 -14.9990 -14.9970 -14.9935 -14.9908 -14.9846 -14.9841 -10.2495 -10.2403 -10.1743 -10.1678 -9.2085 -9.1932 -9.1084 -9.0820 -9.0325 -9.0197 -8.9953 -8.9750 -5.3206 -5.3200 -3.5030 -3.5029 -3.1182 -3.1115 -3.1032 -3.0969 -0.2113 -0.2079 -0.1794 -0.1760 -0.0017 -0.0005 1.9052 1.9155 1.9806 1.9912 2.5326 2.5355 2.5612 2.5625 2.7408 2.7431 3.5104 3.5149 3.5216 3.5259 3.5728 3.5754 3.7477 3.7539 3.9142 3.9161 3.9603 3.9657 7.8179 7.8181 10.8184 10.8194 11.2265 11.2277 12.0158 12.0168 12.1440 12.1458 12.8595 12.8668 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 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 0.2887 0.6203 ( 4954 PWs) bands (ev): -27.4318 -27.4318 -27.4042 -27.4042 -21.5701 -21.5701 -16.0145 -16.0141 -16.0110 -16.0107 -15.0717 -15.0713 -14.9459 -14.9457 -14.9240 -14.9238 -10.3644 -10.3562 -10.2107 -10.2062 -9.3072 -9.2917 -9.2265 -9.2252 -9.1153 -9.1001 -9.0501 -9.0322 -5.2907 -5.2902 -3.7622 -3.7621 -3.0733 -3.0705 -3.0595 -3.0570 -0.2795 -0.2784 -0.2679 -0.2675 0.1145 0.1156 1.7752 1.7824 1.9160 1.9239 2.3622 2.3647 2.4164 2.4181 3.1579 3.1606 3.2540 3.2580 3.4336 3.4367 3.5328 3.5407 3.5616 3.5762 3.6631 3.6678 3.9022 3.9042 7.5987 7.5989 11.8396 11.8449 12.3588 12.3598 12.4982 12.5136 12.7723 12.7784 12.9009 12.9097 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 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 0.2887-0.9304 ( 4976 PWs) bands (ev): -27.4171 -27.4171 -27.3913 -27.3913 -21.5611 -21.5611 -16.0053 -16.0050 -16.0013 -16.0010 -15.1117 -15.1117 -14.9233 -14.9233 -14.8902 -14.8902 -10.4320 -10.4305 -10.2183 -10.2164 -9.3941 -9.3918 -9.2813 -9.2767 -9.1212 -9.1201 -9.0506 -9.0488 -5.2752 -5.2748 -3.8858 -3.8858 -3.0501 -3.0489 -3.0368 -3.0360 -0.3251 -0.3237 -0.3146 -0.3132 0.1699 0.1699 1.6982 1.7048 1.8834 1.8908 2.2801 2.2812 2.3454 2.3466 3.1800 3.1835 3.3674 3.3723 3.4232 3.4235 3.4362 3.4373 3.4594 3.4608 3.5736 3.5738 3.8898 3.8900 7.5037 7.5037 12.2606 12.2614 12.3243 12.3244 12.4246 12.4257 12.9385 12.9507 13.1382 13.1640 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 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 = 0.0000-0.5774 0.0000 ( 4966 PWs) bands (ev): -27.4665 -27.4665 -27.4518 -27.4518 -21.5979 -21.5979 -16.0462 -16.0462 -16.0423 -16.0423 -15.0177 -15.0177 -14.9995 -14.9995 -14.9579 -14.9579 -10.2035 -10.2035 -10.1463 -10.1463 -9.1741 -9.1741 -9.0887 -9.0887 -8.9484 -8.9484 -8.9126 -8.9126 -5.2780 -5.2780 -3.3668 -3.3668 -3.1890 -3.1890 -3.1672 -3.1672 -0.1670 -0.1670 -0.0403 -0.0403 -0.0351 -0.0351 1.8349 1.8349 1.9753 1.9753 2.6021 2.6021 2.6108 2.6108 2.9008 2.9008 3.3499 3.3499 3.6043 3.6043 3.6874 3.6874 3.7167 3.7167 3.9659 3.9659 4.0975 4.0975 7.9183 7.9183 10.7557 10.7558 11.1050 11.1050 11.3961 11.3961 11.4836 11.4836 12.2109 12.3850 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 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 = 0.0000-0.5774 0.3101 ( 4970 PWs) bands (ev): -27.4524 -27.4524 -27.4386 -27.4386 -21.5890 -21.5890 -16.0358 -16.0357 -16.0317 -16.0316 -14.9972 -14.9962 -14.9869 -14.9837 -14.9802 -14.9789 -10.2482 -10.2151 -10.2069 -10.1814 -9.2066 -9.1736 -9.1412 -9.1129 -9.0223 -9.0123 -9.0093 -8.9582 -5.2587 -5.2584 -3.5085 -3.5081 -3.1641 -3.1626 -3.1476 -3.1461 -0.1612 -0.1612 -0.0850 -0.0801 -0.0049 -0.0014 1.7744 1.7764 1.9499 1.9531 2.4870 2.4898 2.5363 2.5369 3.0060 3.0080 3.2820 3.2832 3.5428 3.5432 3.6557 3.6624 3.6843 3.6878 3.9183 3.9349 3.9915 4.0106 7.8096 7.8100 11.1793 11.1817 11.6369 11.6416 11.7176 11.7210 11.7993 11.8002 12.4973 12.5006 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 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 = 0.0000-0.5774 0.6203 ( 4968 PWs) bands (ev): -27.4241 -27.4241 -27.4118 -27.4118 -21.5711 -21.5711 -16.0151 -16.0150 -16.0096 -16.0095 -15.0336 -15.0316 -14.9832 -14.9819 -14.9233 -14.9230 -10.3351 -10.2989 -10.2760 -10.2512 -9.3050 -9.2529 -9.1905 -9.1904 -9.1673 -9.1360 -9.0804 -9.0339 -5.2176 -5.2174 -3.7765 -3.7763 -3.1136 -3.1123 -3.1043 -3.1032 -0.1753 -0.1711 -0.1663 -0.1660 0.0387 0.0422 1.6455 1.6473 1.8888 1.8917 2.2755 2.2778 2.3884 2.3885 3.2075 3.2139 3.2641 3.2674 3.4321 3.4421 3.5118 3.5154 3.6081 3.6195 3.7324 3.7364 3.9215 3.9283 7.6212 7.6215 11.8408 11.8475 12.1934 12.1984 12.5803 12.5814 12.7453 12.7649 12.9508 12.9573 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 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 = 0.0000-0.5774-0.9304 ( 4960 PWs) bands (ev): -27.4099 -27.4099 -27.3984 -27.3984 -21.5621 -21.5621 -16.0047 -16.0047 -15.9981 -15.9981 -15.0601 -15.0601 -14.9776 -14.9776 -14.8910 -14.8910 -10.3688 -10.3688 -10.2889 -10.2889 -9.3426 -9.3426 -9.2594 -9.2594 -9.1647 -9.1647 -9.0801 -9.0801 -5.1956 -5.1956 -3.9048 -3.9048 -3.0887 -3.0887 -3.0796 -3.0796 -0.2181 -0.2181 -0.1754 -0.1754 0.0501 0.0501 1.5805 1.5805 1.8550 1.8550 2.1758 2.1758 2.3143 2.3143 3.2913 3.2913 3.3844 3.3844 3.4292 3.4292 3.4511 3.4511 3.4668 3.4668 3.5664 3.5664 3.9163 3.9163 7.5367 7.5367 12.0499 12.0499 12.4810 12.4810 12.6865 12.6865 12.9599 12.9599 13.0168 13.0169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4970 PWs) bands (ev): -27.4665 -27.4665 -27.4518 -27.4518 -21.5979 -21.5979 -16.0452 -16.0452 -16.0431 -16.0431 -15.0266 -15.0266 -14.9874 -14.9874 -14.9615 -14.9615 -10.1998 -10.1998 -10.1500 -10.1500 -9.1689 -9.1689 -9.0942 -9.0942 -8.9458 -8.9458 -8.9144 -8.9144 -5.2790 -5.2790 -3.3668 -3.3668 -3.1866 -3.1866 -3.1697 -3.1697 -0.1177 -0.1177 -0.0912 -0.0912 -0.0339 -0.0339 1.8797 1.8797 1.9296 1.9296 2.6040 2.6040 2.6128 2.6128 2.8864 2.8864 3.3907 3.3907 3.5413 3.5413 3.6895 3.6895 3.7710 3.7710 3.9425 3.9425 4.1026 4.1026 7.9190 7.9190 10.6779 10.6779 11.0234 11.0234 11.4692 11.4693 11.5626 11.5626 12.1757 12.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.3101 ( 4964 PWs) bands (ev): -27.4525 -27.4525 -27.4385 -27.4385 -21.5890 -21.5890 -16.0348 -16.0348 -16.0325 -16.0324 -14.9967 -14.9965 -14.9867 -14.9841 -14.9800 -14.9795 -10.2389 -10.2295 -10.2011 -10.1820 -9.2024 -9.1682 -9.1558 -9.1137 -9.0342 -9.0060 -8.9794 -8.9754 -5.2603 -5.2603 -3.5082 -3.5081 -3.1634 -3.1621 -3.1479 -3.1472 -0.1222 -0.1205 -0.1114 -0.1105 -0.0150 -0.0135 1.8238 1.8248 1.8969 1.8985 2.4995 2.5017 2.5236 2.5245 3.0021 3.0023 3.3250 3.3254 3.4910 3.4930 3.6528 3.6530 3.7404 3.7453 3.9025 3.9057 3.9918 3.9938 7.8097 7.8099 11.0796 11.0799 11.5401 11.5404 11.8510 11.8528 11.8668 11.8702 12.4909 12.4917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.6203 ( 4966 PWs) bands (ev): -27.4242 -27.4242 -27.4118 -27.4118 -21.5711 -21.5711 -16.0138 -16.0138 -16.0107 -16.0107 -15.0347 -15.0337 -14.9785 -14.9778 -14.9260 -14.9260 -10.3300 -10.3195 -10.2657 -10.2464 -9.2981 -9.2873 -9.1929 -9.1703 -9.1649 -9.1303 -9.0615 -9.0480 -5.2206 -5.2206 -3.7763 -3.7762 -3.1151 -3.1140 -3.1023 -3.1016 -0.1811 -0.1804 -0.1521 -0.1500 0.0312 0.0337 1.7023 1.7032 1.8297 1.8314 2.3047 2.3061 2.3605 2.3609 3.2290 3.2296 3.2924 3.2944 3.4033 3.4047 3.4942 3.4970 3.6479 3.6519 3.7318 3.7319 3.8964 3.8991 7.6208 7.6210 11.7104 11.7134 12.4653 12.4657 12.5308 12.5412 12.6569 12.6592 12.8672 12.8985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.9304 ( 4968 PWs) bands (ev): -27.4099 -27.4099 -27.3984 -27.3984 -21.5621 -21.5621 -16.0032 -16.0032 -15.9995 -15.9995 -15.0606 -15.0606 -14.9767 -14.9767 -14.8916 -14.8916 -10.3751 -10.3751 -10.2831 -10.2831 -9.3539 -9.3539 -9.2529 -9.2529 -9.1592 -9.1592 -9.0787 -9.0787 -5.1992 -5.1992 -3.9048 -3.9048 -3.0898 -3.0898 -3.0782 -3.0782 -0.2163 -0.2163 -0.1761 -0.1761 0.0476 0.0476 1.6390 1.6390 1.7978 1.7978 2.2121 2.2121 2.2797 2.2797 3.3192 3.3192 3.3610 3.3610 3.4120 3.4120 3.4771 3.4771 3.4896 3.4896 3.5513 3.5513 3.8913 3.8913 7.5360 7.5360 11.9777 11.9777 12.5612 12.5613 12.7451 12.7451 12.8932 12.8932 13.0058 13.0059 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 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 5.6544 ev ! total energy = -358.57170357 Ry Harris-Foulkes estimate = -358.57170357 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.32245435 Ry hartree contribution = 92.55738049 Ry xc contribution = -90.60456810 Ry ewald contribution = -238.20206160 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sr2H3NO6.save init_run : 3.90s CPU 2.12s WALL ( 1 calls) electrons : 105.49s CPU 57.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 1.41s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 90.38s CPU 49.58s WALL ( 11 calls) sum_band : 12.63s CPU 6.95s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.08s WALL ( 12 calls) newd : 2.28s CPU 1.32s WALL ( 12 calls) mix_rho : 0.10s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.12s WALL ( 368 calls) cegterg : 88.62s CPU 48.68s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.76s CPU 0.90s WALL ( 176 calls) addusdens : 0.98s CPU 0.66s WALL ( 11 calls) Called by *egterg: h_psi : 46.98s CPU 25.79s WALL ( 1061 calls) s_psi : 3.17s CPU 1.66s WALL ( 1061 calls) g_psi : 0.10s CPU 0.04s WALL ( 869 calls) cdiaghg : 31.28s CPU 17.40s WALL ( 1045 calls) cegterg:over : 3.52s CPU 1.89s WALL ( 869 calls) cegterg:upda : 2.85s CPU 1.53s WALL ( 869 calls) cegterg:last : 0.70s CPU 0.42s WALL ( 176 calls) cdiaghg:chol : 1.88s CPU 0.98s WALL ( 1045 calls) cdiaghg:inve : 1.07s CPU 0.65s WALL ( 1045 calls) cdiaghg:para : 2.00s CPU 1.15s WALL ( 2090 calls) Called by h_psi: h_psi:vloc : 39.37s CPU 21.80s WALL ( 1061 calls) h_psi:vnl : 7.46s CPU 3.91s WALL ( 1061 calls) add_vuspsi : 4.11s CPU 2.14s WALL ( 1061 calls) General routines calbec : 4.42s CPU 2.33s WALL ( 1237 calls) fft : 0.38s CPU 0.19s WALL ( 356 calls) ffts : 0.06s CPU 0.03s WALL ( 92 calls) fftw : 43.87s CPU 24.27s WALL ( 183096 calls) interpolate : 0.15s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 21.21s CPU 11.47s WALL ( 183544 calls) PWSCF : 1m52.38s CPU 1m 3.91s WALL This run was terminated on: 4: 0:59 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=