Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:22 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 76 44 12 4056 1785 258 Max 77 45 13 4063 1801 263 Sum 5525 3213 883 292283 129189 18741 bravais-lattice index = 14 lattice parameter (alat) = 17.1976 a.u. unit-cell volume = 2966.6756 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 17.197615 celldm(2)= 1.000000 celldm(3)= 0.805992 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.690157 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.690157 0.723660 0.000000 ) a(3) = ( 0.000000 0.000000 0.805992 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.953703 -0.000000 ) b(2) = ( 0.000000 1.381864 -0.000000 ) b(3) = ( 0.000000 0.000000 1.240707 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.1549217 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3618301 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4029960 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.1549217 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.3618301 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4029960 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4135690), wk = 0.0740741 k( 3) = ( 0.0000000 0.4606214 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4606214 0.4135690), wk = 0.1481481 k( 5) = ( 0.3333333 0.3179009 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3179009 0.4135690), wk = 0.1481481 k( 7) = ( 0.3333333 0.7785222 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.7785222 0.4135690), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1427205 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1427205 0.4135690), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 292283 G-vectors FFT dimensions: ( 100, 100, 80) Smooth grid: 129189 G-vectors FFT dimensions: ( 75, 75, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 450, 134) NL pseudopotentials 1.52 Mb ( 225, 444) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.03 Mb ( 4063) G-vector shells 0.02 Mb ( 2028) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.68 Mb ( 450, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.82 Mb ( 444, 2, 134) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 111.86305, renormalised to 112.00000 Starting wfc are 128 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 8.0 secs per-process dynamical memory: 79.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 total cpu time spent up to now is 22.5 secs total energy = -622.95101422 Ry Harris-Foulkes estimate = -625.16388271 Ry estimated scf accuracy < 2.87121317 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 5.4 total cpu time spent up to now is 36.7 secs total energy = -619.18335841 Ry Harris-Foulkes estimate = -627.42797459 Ry estimated scf accuracy < 30.71388397 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 5.2 total cpu time spent up to now is 50.6 secs total energy = -624.36258800 Ry Harris-Foulkes estimate = -624.99652450 Ry estimated scf accuracy < 2.54046374 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 59.2 secs total energy = -624.58075165 Ry Harris-Foulkes estimate = -624.63360237 Ry estimated scf accuracy < 0.39988538 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.6 total cpu time spent up to now is 68.2 secs total energy = -624.51668205 Ry Harris-Foulkes estimate = -624.59052399 Ry estimated scf accuracy < 0.29236451 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-04, avg # of iterations = 5.3 total cpu time spent up to now is 78.0 secs total energy = -624.51980278 Ry Harris-Foulkes estimate = -624.53631879 Ry estimated scf accuracy < 0.06494585 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-05, avg # of iterations = 6.7 total cpu time spent up to now is 90.3 secs total energy = -624.52192402 Ry Harris-Foulkes estimate = -624.52648726 Ry estimated scf accuracy < 0.01538143 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 4.9 total cpu time spent up to now is 100.5 secs total energy = -624.52305616 Ry Harris-Foulkes estimate = -624.52380536 Ry estimated scf accuracy < 0.00159815 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 6.3 total cpu time spent up to now is 114.5 secs total energy = -624.52351076 Ry Harris-Foulkes estimate = -624.52355160 Ry estimated scf accuracy < 0.00011349 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.0 total cpu time spent up to now is 124.6 secs total energy = -624.52352462 Ry Harris-Foulkes estimate = -624.52353649 Ry estimated scf accuracy < 0.00003219 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.9 total cpu time spent up to now is 135.2 secs total energy = -624.52353001 Ry Harris-Foulkes estimate = -624.52353295 Ry estimated scf accuracy < 0.00000906 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 143.9 secs total energy = -624.52353088 Ry Harris-Foulkes estimate = -624.52353141 Ry estimated scf accuracy < 0.00000158 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 4.0 total cpu time spent up to now is 153.8 secs total energy = -624.52353119 Ry Harris-Foulkes estimate = -624.52353121 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 164.6 secs total energy = -624.52353121 Ry Harris-Foulkes estimate = -624.52353121 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.1 total cpu time spent up to now is 174.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16127 PWs) bands (ev): -19.9665 -19.9665 -19.9318 -19.9318 -19.9306 -19.9306 -19.9234 -19.9234 -19.4445 -19.4445 -19.2911 -19.2911 -19.2402 -19.2402 -19.1091 -19.1091 -9.9863 -9.9863 -9.1637 -9.1637 -6.6411 -6.6411 -6.6335 -6.6335 -6.6116 -6.6116 -6.6035 -6.6035 -6.4429 -6.4429 -6.2573 -6.2573 -5.8404 -5.8404 -5.5321 -5.5321 -4.8920 -4.8920 -4.8274 -4.8274 -4.7358 -4.7358 -4.6662 -4.6662 -4.6148 -4.6148 -4.6027 -4.6027 -4.5549 -4.5549 -4.5429 -4.5429 -4.4657 -4.4657 -4.3097 -4.3097 -4.0859 -4.0859 -3.8453 -3.8453 -3.6811 -3.6811 -3.4629 -3.4629 -3.4560 -3.4560 -3.2342 -3.2342 -0.5298 -0.5298 -0.3498 -0.3498 -0.0045 -0.0045 0.0184 0.0184 4.3138 4.3138 4.4129 4.4129 4.6293 4.6293 5.1437 5.1437 5.9367 5.9367 6.3265 6.3265 6.3769 6.3769 6.5128 6.5128 6.6299 6.6299 6.7724 6.7724 6.9127 6.9127 6.9674 6.9674 7.2230 7.2230 7.2430 7.2430 7.3278 7.3278 7.3974 7.3974 7.4905 7.4905 7.5287 7.5287 8.9026 8.9026 9.0324 9.0324 9.0471 9.0471 9.2697 9.2697 9.4811 9.4811 9.6870 9.6870 9.7394 9.7394 10.1336 10.1336 10.3035 10.3035 10.4127 10.4127 10.6885 10.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4136 ( 16136 PWs) bands (ev): -19.9579 -19.9579 -19.9410 -19.9410 -19.9284 -19.9284 -19.9244 -19.9244 -19.4076 -19.4076 -19.3309 -19.3309 -19.2081 -19.2081 -19.1425 -19.1425 -9.8058 -9.8058 -9.4009 -9.4009 -6.6476 -6.6476 -6.6392 -6.6392 -6.6118 -6.6118 -6.5935 -6.5935 -6.2858 -6.2858 -6.2115 -6.2115 -5.8127 -5.8127 -5.6431 -5.6431 -4.8139 -4.8139 -4.7483 -4.7483 -4.6926 -4.6926 -4.6582 -4.6582 -4.6196 -4.6196 -4.6153 -4.6153 -4.5407 -4.5407 -4.4829 -4.4829 -4.4778 -4.4778 -4.3381 -4.3381 -4.0265 -4.0265 -3.8833 -3.8833 -3.7955 -3.7955 -3.7010 -3.7010 -3.4785 -3.4785 -3.3710 -3.3710 -0.3377 -0.3377 -0.2325 -0.2325 -0.0708 -0.0708 -0.0513 -0.0513 4.7513 4.7513 4.7801 4.7801 4.9129 4.9129 5.0098 5.0098 5.7791 5.7791 5.8631 5.8631 6.2612 6.2612 6.4649 6.4649 6.5955 6.5955 6.6817 6.6817 6.7085 6.7085 6.8068 6.8068 6.9225 6.9225 7.0005 7.0005 7.1057 7.1057 7.1862 7.1862 7.1958 7.1958 7.3781 7.3781 9.0217 9.0217 9.3895 9.3895 9.4845 9.4845 9.5442 9.5442 10.0257 10.0257 10.1036 10.1036 10.1217 10.1217 10.1533 10.1533 10.3082 10.3082 10.3712 10.3712 10.5032 10.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4606-0.0000 ( 16151 PWs) bands (ev): -19.9559 -19.9559 -19.9381 -19.9381 -19.9308 -19.9308 -19.9267 -19.9267 -19.3957 -19.3957 -19.2936 -19.2936 -19.2468 -19.2468 -19.1559 -19.1559 -9.7996 -9.7996 -9.3934 -9.3934 -6.6558 -6.6558 -6.6518 -6.6518 -6.6055 -6.6055 -6.5772 -6.5772 -6.2511 -6.2511 -6.1770 -6.1770 -5.8280 -5.8280 -5.6521 -5.6521 -4.8095 -4.8095 -4.7691 -4.7691 -4.7041 -4.7041 -4.6594 -4.6594 -4.6237 -4.6237 -4.5684 -4.5684 -4.5259 -4.5259 -4.5137 -4.5137 -4.4633 -4.4633 -4.2998 -4.2998 -4.0642 -4.0642 -3.8893 -3.8893 -3.8180 -3.8180 -3.6983 -3.6983 -3.5522 -3.5522 -3.4409 -3.4409 -0.3087 -0.3087 -0.2217 -0.2217 -0.0409 -0.0409 -0.0213 -0.0213 4.7514 4.7514 4.8378 4.8378 4.8689 4.8689 5.0148 5.0148 5.7826 5.7826 5.8821 5.8821 6.2597 6.2597 6.3041 6.3041 6.5055 6.5055 6.5995 6.5995 6.6676 6.6676 6.8359 6.8359 6.9314 6.9314 7.1178 7.1178 7.1396 7.1396 7.1983 7.1983 7.2548 7.2548 7.4266 7.4266 9.1048 9.1048 9.4725 9.4725 9.5616 9.5616 9.7014 9.7014 9.9350 9.9350 10.0672 10.0672 10.1853 10.1853 10.2414 10.2414 10.3336 10.3336 10.5613 10.5613 10.7179 10.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4606 0.4136 ( 16154 PWs) bands (ev): -19.9497 -19.9497 -19.9380 -19.9380 -19.9341 -19.9341 -19.9289 -19.9289 -19.3598 -19.3598 -19.2858 -19.2858 -19.2594 -19.2594 -19.1910 -19.1910 -9.6915 -9.6915 -9.4868 -9.4868 -6.6545 -6.6545 -6.6438 -6.6438 -6.6124 -6.6124 -6.5938 -6.5938 -6.1864 -6.1864 -6.1426 -6.1426 -5.8362 -5.8362 -5.7244 -5.7244 -4.7885 -4.7885 -4.7560 -4.7560 -4.7277 -4.7277 -4.6920 -4.6920 -4.6156 -4.6156 -4.5743 -4.5743 -4.5065 -4.5065 -4.4874 -4.4874 -4.3803 -4.3803 -4.2929 -4.2929 -4.0405 -4.0405 -3.9638 -3.9638 -3.9236 -3.9236 -3.8217 -3.8217 -3.5234 -3.5234 -3.4165 -3.4165 -0.1861 -0.1861 -0.1416 -0.1416 -0.0520 -0.0520 -0.0397 -0.0397 4.5170 4.5170 4.7997 4.7997 4.9629 4.9629 5.0170 5.0170 5.7127 5.7127 6.1113 6.1113 6.1553 6.1553 6.2571 6.2571 6.4925 6.4925 6.5744 6.5744 6.6726 6.6726 6.7112 6.7112 6.7551 6.7551 6.8321 6.8321 7.1012 7.1012 7.1578 7.1578 7.2146 7.2146 7.3085 7.3085 9.4645 9.4645 9.5436 9.5436 9.6411 9.6411 9.8181 9.8181 9.9080 9.9080 10.2380 10.2380 10.4233 10.4233 10.5554 10.5554 10.7030 10.7030 10.7739 10.7739 10.8236 10.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3179-0.0000 ( 16151 PWs) bands (ev): -19.9559 -19.9559 -19.9381 -19.9381 -19.9308 -19.9308 -19.9267 -19.9267 -19.3957 -19.3957 -19.2936 -19.2936 -19.2468 -19.2468 -19.1559 -19.1559 -9.7996 -9.7996 -9.3934 -9.3934 -6.6558 -6.6558 -6.6518 -6.6518 -6.6055 -6.6055 -6.5772 -6.5772 -6.2511 -6.2511 -6.1770 -6.1770 -5.8280 -5.8280 -5.6521 -5.6521 -4.8095 -4.8095 -4.7691 -4.7691 -4.7041 -4.7041 -4.6594 -4.6594 -4.6237 -4.6237 -4.5684 -4.5684 -4.5259 -4.5259 -4.5137 -4.5137 -4.4633 -4.4633 -4.2998 -4.2998 -4.0642 -4.0642 -3.8893 -3.8893 -3.8180 -3.8180 -3.6983 -3.6983 -3.5522 -3.5522 -3.4409 -3.4409 -0.3087 -0.3087 -0.2217 -0.2217 -0.0409 -0.0409 -0.0213 -0.0213 4.7514 4.7514 4.8378 4.8378 4.8689 4.8689 5.0148 5.0148 5.7826 5.7826 5.8821 5.8821 6.2597 6.2597 6.3041 6.3041 6.5055 6.5055 6.5995 6.5995 6.6676 6.6676 6.8359 6.8359 6.9314 6.9314 7.1178 7.1178 7.1396 7.1396 7.1983 7.1983 7.2548 7.2548 7.4266 7.4266 9.1048 9.1048 9.4725 9.4725 9.5616 9.5616 9.7014 9.7014 9.9350 9.9350 10.0672 10.0672 10.1853 10.1853 10.2414 10.2414 10.3336 10.3336 10.5613 10.5613 10.7179 10.7179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3179 0.4136 ( 16154 PWs) bands (ev): -19.9497 -19.9497 -19.9380 -19.9380 -19.9341 -19.9341 -19.9289 -19.9289 -19.3598 -19.3598 -19.2858 -19.2858 -19.2594 -19.2594 -19.1910 -19.1910 -9.6915 -9.6915 -9.4868 -9.4868 -6.6545 -6.6545 -6.6438 -6.6438 -6.6124 -6.6124 -6.5938 -6.5938 -6.1864 -6.1864 -6.1426 -6.1426 -5.8362 -5.8362 -5.7244 -5.7244 -4.7885 -4.7885 -4.7560 -4.7560 -4.7277 -4.7277 -4.6920 -4.6920 -4.6156 -4.6156 -4.5743 -4.5743 -4.5065 -4.5065 -4.4874 -4.4874 -4.3803 -4.3803 -4.2929 -4.2929 -4.0405 -4.0405 -3.9638 -3.9638 -3.9236 -3.9236 -3.8217 -3.8217 -3.5234 -3.5234 -3.4165 -3.4165 -0.1861 -0.1861 -0.1416 -0.1416 -0.0520 -0.0520 -0.0397 -0.0397 4.5170 4.5170 4.7997 4.7997 4.9629 4.9629 5.0170 5.0170 5.7127 5.7127 6.1113 6.1113 6.1553 6.1553 6.2571 6.2571 6.4925 6.4925 6.5744 6.5744 6.6726 6.6726 6.7112 6.7112 6.7551 6.7551 6.8321 6.8321 7.1012 7.1012 7.1578 7.1578 7.2146 7.2146 7.3085 7.3085 9.4645 9.4645 9.5436 9.5436 9.6411 9.6411 9.8181 9.8181 9.9080 9.9080 10.2380 10.2380 10.4233 10.4233 10.5554 10.5554 10.7030 10.7030 10.7739 10.7739 10.8236 10.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7785-0.0000 ( 16141 PWs) bands (ev): -19.9504 -19.9504 -19.9399 -19.9399 -19.9323 -19.9323 -19.9290 -19.9290 -19.3956 -19.3956 -19.2936 -19.2936 -19.2468 -19.2468 -19.1559 -19.1559 -9.8000 -9.8000 -9.3924 -9.3924 -6.6813 -6.6813 -6.6435 -6.6435 -6.6170 -6.6170 -6.5418 -6.5418 -6.2502 -6.2502 -6.1761 -6.1761 -5.8356 -5.8356 -5.6505 -5.6505 -4.8432 -4.8432 -4.7569 -4.7569 -4.6956 -4.6956 -4.6529 -4.6529 -4.6036 -4.6036 -4.5699 -4.5699 -4.5126 -4.5126 -4.5020 -4.5020 -4.4751 -4.4751 -4.3125 -4.3125 -4.0570 -4.0570 -3.9298 -3.9298 -3.8217 -3.8217 -3.6940 -3.6940 -3.5527 -3.5527 -3.4417 -3.4417 -0.1979 -0.1979 -0.1807 -0.1807 -0.1025 -0.1025 -0.0814 -0.0814 4.7680 4.7680 4.8430 4.8430 4.8673 4.8673 5.0152 5.0152 5.7707 5.7707 5.8786 5.8786 6.2727 6.2727 6.3051 6.3051 6.4558 6.4558 6.6973 6.6973 6.7067 6.7067 6.8618 6.8618 6.8957 6.8957 6.9396 6.9396 6.9972 6.9972 7.2337 7.2337 7.2773 7.2773 7.5060 7.5060 9.1418 9.1418 9.3103 9.3103 9.6996 9.6996 9.8848 9.8848 9.9550 9.9550 10.0278 10.0278 10.2617 10.2617 10.3650 10.3650 10.4345 10.4345 10.5423 10.5423 10.6929 10.6929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7785 0.4136 ( 16132 PWs) bands (ev): -19.9454 -19.9454 -19.9373 -19.9373 -19.9358 -19.9358 -19.9324 -19.9324 -19.3598 -19.3598 -19.2859 -19.2859 -19.2594 -19.2594 -19.1910 -19.1910 -9.6915 -9.6915 -9.4861 -9.4861 -6.6720 -6.6720 -6.6447 -6.6447 -6.6130 -6.6130 -6.5684 -6.5684 -6.1856 -6.1856 -6.1418 -6.1418 -5.8413 -5.8413 -5.7251 -5.7251 -4.8032 -4.8032 -4.7726 -4.7726 -4.7047 -4.7047 -4.6680 -4.6680 -4.6383 -4.6383 -4.5865 -4.5865 -4.5015 -4.5015 -4.4540 -4.4540 -4.3890 -4.3890 -4.2960 -4.2960 -4.0564 -4.0564 -3.9665 -3.9665 -3.9299 -3.9299 -3.8218 -3.8218 -3.5229 -3.5229 -3.4163 -3.4163 -0.1338 -0.1338 -0.1141 -0.1141 -0.0828 -0.0828 -0.0566 -0.0566 4.5160 4.5160 4.8059 4.8059 4.9589 4.9589 5.0125 5.0125 5.7148 5.7148 6.1298 6.1298 6.2036 6.2036 6.2331 6.2331 6.3384 6.3384 6.5925 6.5925 6.5972 6.5972 6.6823 6.6823 6.6994 6.6994 6.7362 6.7362 7.1528 7.1528 7.1962 7.1962 7.2777 7.2777 7.5295 7.5295 9.3657 9.3657 9.6747 9.6747 9.6922 9.6922 9.9818 9.9818 9.9977 9.9977 10.1886 10.1886 10.3928 10.3928 10.5021 10.5021 10.6652 10.6652 10.9029 10.9029 11.0119 11.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1427 0.0000 ( 16140 PWs) bands (ev): -19.9600 -19.9600 -19.9317 -19.9317 -19.9308 -19.9308 -19.9302 -19.9302 -19.4442 -19.4442 -19.2910 -19.2910 -19.2402 -19.2402 -19.1091 -19.1091 -9.9863 -9.9863 -9.1623 -9.1623 -6.6842 -6.6842 -6.6383 -6.6383 -6.6329 -6.6329 -6.5183 -6.5183 -6.4437 -6.4437 -6.2563 -6.2563 -5.8518 -5.8518 -5.5321 -5.5321 -4.9081 -4.9081 -4.8308 -4.8308 -4.6979 -4.6979 -4.6698 -4.6698 -4.6473 -4.6473 -4.6135 -4.6135 -4.5382 -4.5382 -4.4967 -4.4967 -4.4578 -4.4578 -4.3132 -4.3132 -4.0925 -4.0925 -3.9197 -3.9197 -3.6822 -3.6822 -3.4660 -3.4660 -3.4565 -3.4565 -3.2335 -3.2335 -0.4088 -0.4088 -0.3097 -0.3097 -0.0697 -0.0697 -0.0144 -0.0144 4.3146 4.3146 4.4141 4.4141 4.6401 4.6401 5.1346 5.1346 6.0844 6.0844 6.3237 6.3237 6.3679 6.3679 6.5292 6.5292 6.6321 6.6321 6.7197 6.7197 6.7939 6.7939 6.8975 6.8975 7.1110 7.1110 7.2032 7.2032 7.2497 7.2497 7.3322 7.3322 7.5487 7.5487 7.6390 7.6390 8.5379 8.5379 9.0443 9.0443 9.2604 9.2604 9.3329 9.3329 9.7529 9.7529 9.9765 9.9765 10.1577 10.1577 10.2642 10.2642 10.2866 10.2866 10.4981 10.4981 10.5425 10.5425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1427 0.4136 ( 16157 PWs) bands (ev): -19.9532 -19.9532 -19.9396 -19.9396 -19.9301 -19.9301 -19.9289 -19.9289 -19.4075 -19.4075 -19.3309 -19.3309 -19.2081 -19.2081 -19.1425 -19.1425 -9.8054 -9.8054 -9.3999 -9.3999 -6.6738 -6.6738 -6.6501 -6.6501 -6.6059 -6.6059 -6.5510 -6.5510 -6.2839 -6.2839 -6.2105 -6.2105 -5.8204 -5.8204 -5.6451 -5.6451 -4.7832 -4.7832 -4.7573 -4.7573 -4.7165 -4.7165 -4.6837 -4.6837 -4.6360 -4.6360 -4.5693 -4.5693 -4.5530 -4.5530 -4.5004 -4.5004 -4.4591 -4.4591 -4.3223 -4.3223 -4.0249 -4.0249 -3.9206 -3.9206 -3.7991 -3.7991 -3.7035 -3.7035 -3.4796 -3.4796 -3.3698 -3.3698 -0.2626 -0.2626 -0.2163 -0.2163 -0.0903 -0.0903 -0.0556 -0.0556 4.7470 4.7470 4.7763 4.7763 4.9131 4.9131 4.9970 4.9970 5.7680 5.7680 5.8626 5.8626 6.2441 6.2441 6.2887 6.2887 6.3797 6.3797 6.5715 6.5715 6.7637 6.7637 6.8925 6.8925 6.9679 6.9679 7.1031 7.1031 7.1642 7.1642 7.1818 7.1818 7.2765 7.2765 7.5001 7.5001 9.2655 9.2655 9.4706 9.4706 9.4767 9.4767 9.6492 9.6492 9.9147 9.9147 9.9832 9.9832 10.0949 10.0949 10.1472 10.1472 10.2550 10.2550 10.4784 10.4785 10.6699 10.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1298 ev ! total energy = -624.52353121 Ry Harris-Foulkes estimate = -624.52353121 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.53866415 Ry hartree contribution = 106.05499782 Ry xc contribution = -195.33659904 Ry ewald contribution = -420.70326584 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Ba4P2O.save init_run : 3.32s CPU 3.52s WALL ( 1 calls) electrons : 163.56s CPU 167.00s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.52s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 138.14s CPU 139.36s WALL ( 15 calls) sum_band : 21.03s CPU 22.12s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.33s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.30s CPU 0.30s WALL ( 16 calls) newd : 3.65s CPU 4.81s WALL ( 16 calls) mix_rho : 0.25s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 310 calls) cegterg : 132.76s CPU 133.88s WALL ( 150 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.29s WALL ( 150 calls) addusdens : 1.38s CPU 2.34s WALL ( 15 calls) Called by *egterg: h_psi : 79.42s CPU 80.28s WALL ( 822 calls) s_psi : 6.63s CPU 6.63s WALL ( 822 calls) g_psi : 0.08s CPU 0.10s WALL ( 662 calls) cdiaghg : 34.92s CPU 35.15s WALL ( 812 calls) cegterg:over : 5.57s CPU 5.52s WALL ( 662 calls) cegterg:upda : 3.79s CPU 3.79s WALL ( 662 calls) cegterg:last : 1.42s CPU 1.44s WALL ( 150 calls) cdiaghg:chol : 1.35s CPU 1.41s WALL ( 812 calls) cdiaghg:inve : 1.28s CPU 1.20s WALL ( 812 calls) cdiaghg:para : 2.43s CPU 2.49s WALL ( 1624 calls) Called by h_psi: h_psi:vloc : 65.11s CPU 65.95s WALL ( 822 calls) h_psi:vnl : 14.12s CPU 14.16s WALL ( 822 calls) add_vuspsi : 7.07s CPU 6.99s WALL ( 822 calls) General routines calbec : 9.61s CPU 9.73s WALL ( 972 calls) fft : 0.92s CPU 0.93s WALL ( 480 calls) ffts : 0.12s CPU 0.11s WALL ( 124 calls) fftw : 74.73s CPU 75.42s WALL ( 253232 calls) interpolate : 0.36s CPU 0.35s WALL ( 124 calls) Parallel routines fft_scatter : 48.85s CPU 49.49s WALL ( 253836 calls) PWSCF : 2m54.50s CPU 3m 1.68s WALL This run was terminated on: 22:49:24 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=