Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:33:30 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 36 processors 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 35 9 4381 1239 185 Max 82 36 10 4388 1259 192 Sum 2933 1265 357 157829 44957 6817 bravais-lattice index = 14 lattice parameter (alat) = 8.2127 a.u. unit-cell volume = 733.9181 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.212749 celldm(2)= 1.000000 celldm(3)= 1.324896 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.324896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.754776 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.1886940), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3773880), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.1886940), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.3773880), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.1886940), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.3773880), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.1886940), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.3773880), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.1886940), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.3773880), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.1886940), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.3773880), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000 k( 16) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 157829 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 44957 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 318, 68) NL pseudopotentials 0.32 Mb ( 159, 131) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4383) G-vector shells 0.02 Mb ( 1978) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 318, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 131, 2, 68) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 55.98174, renormalised to 56.00000 Starting wfc are 66 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 7.9 secs total energy = -622.57273862 Ry Harris-Foulkes estimate = -623.06633156 Ry estimated scf accuracy < 0.59334122 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 5.0 total cpu time spent up to now is 12.6 secs total energy = -621.67265652 Ry Harris-Foulkes estimate = -623.92738348 Ry estimated scf accuracy < 9.12671598 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.5 total cpu time spent up to now is 16.6 secs total energy = -622.94960713 Ry Harris-Foulkes estimate = -622.96706432 Ry estimated scf accuracy < 0.09839175 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 1.7 total cpu time spent up to now is 19.3 secs total energy = -622.94183566 Ry Harris-Foulkes estimate = -622.95349301 Ry estimated scf accuracy < 0.04036769 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 3.0 total cpu time spent up to now is 22.4 secs total energy = -622.94591848 Ry Harris-Foulkes estimate = -622.94619766 Ry estimated scf accuracy < 0.00113526 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 5.1 total cpu time spent up to now is 26.3 secs total energy = -622.94605669 Ry Harris-Foulkes estimate = -622.94609636 Ry estimated scf accuracy < 0.00013107 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.1 total cpu time spent up to now is 29.2 secs total energy = -622.94607658 Ry Harris-Foulkes estimate = -622.94607733 Ry estimated scf accuracy < 0.00000189 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 3.3 total cpu time spent up to now is 33.1 secs total energy = -622.94607745 Ry Harris-Foulkes estimate = -622.94607754 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -622.94607749 Ry Harris-Foulkes estimate = -622.94607750 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5599 PWs) bands (ev): -72.2907 -72.2907 -72.2828 -72.2828 -41.1461 -41.1461 -41.1189 -41.1189 -36.8155 -36.8155 -36.8009 -36.8009 -36.5266 -36.5266 -36.4878 -36.4878 -15.7168 -15.7168 -2.3654 -2.3654 -1.0180 -1.0180 -0.4809 -0.4809 -0.3066 -0.3066 2.8122 2.8122 5.6600 5.6600 7.2339 7.2339 7.2525 7.2525 8.1159 8.1159 8.3073 8.3073 9.3240 9.3240 9.4391 9.4391 9.5614 9.5614 9.6154 9.6154 9.8260 9.8260 10.0284 10.0284 10.1980 10.1980 11.0476 11.0476 13.1627 13.1627 14.3526 14.3526 14.4073 14.4073 14.5736 14.5736 16.0765 16.0765 16.2457 16.2457 16.3630 16.3630 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 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 0.1887 ( 5591 PWs) bands (ev): -72.2907 -72.2907 -72.2828 -72.2828 -41.1461 -41.1461 -41.1189 -41.1189 -36.8155 -36.8155 -36.8009 -36.8009 -36.5266 -36.5266 -36.4878 -36.4878 -15.7161 -15.7161 -2.3964 -2.3964 -1.0428 -1.0428 -0.3099 -0.3099 -0.2383 -0.2383 2.0740 2.0740 6.6444 6.6444 7.2758 7.2758 7.2782 7.2782 8.1207 8.1207 8.4493 8.4493 9.4160 9.4160 9.4425 9.4425 9.5046 9.5046 9.7317 9.7317 9.8902 9.8902 10.2124 10.2124 10.2364 10.2364 11.0501 11.0501 12.8317 12.8317 13.6841 13.6841 14.0769 14.0769 14.1591 14.1591 14.9320 14.9320 16.3605 16.3606 16.4557 16.4557 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 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 0.0000-0.3774 ( 5594 PWs) bands (ev): -72.2907 -72.2907 -72.2829 -72.2829 -41.1461 -41.1461 -41.1189 -41.1189 -36.8155 -36.8155 -36.8009 -36.8009 -36.5266 -36.5266 -36.4878 -36.4878 -15.7154 -15.7154 -2.4257 -2.4257 -1.0615 -1.0615 -0.3133 -0.3133 0.1206 0.1206 1.3815 1.3815 7.3020 7.3020 7.3177 7.3177 7.5730 7.5730 8.1255 8.1255 8.5887 8.5887 9.4364 9.4364 9.4906 9.4906 9.5839 9.5839 9.8081 9.8081 9.8987 9.8987 10.2293 10.2293 10.9775 10.9775 11.0529 11.0529 11.8242 11.8242 12.4816 12.4816 13.8801 13.8801 14.0175 14.0175 14.7536 14.7536 15.7913 15.7913 16.0872 16.0872 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 0.9985 0.9985 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 0.2000-0.0000 ( 5616 PWs) bands (ev): -72.2899 -72.2899 -72.2836 -72.2836 -41.1436 -41.1436 -41.1215 -41.1215 -36.8139 -36.8139 -36.8021 -36.8021 -36.5234 -36.5234 -36.4920 -36.4920 -15.7083 -15.7083 -2.4269 -2.4269 -1.0694 -1.0694 -0.4020 -0.4020 -0.1518 -0.1518 2.5823 2.5823 5.9838 5.9838 7.3351 7.3351 7.7448 7.7448 7.9281 7.9281 8.0689 8.0689 8.6192 8.6192 9.3048 9.3048 9.3765 9.3765 9.5817 9.5817 9.7614 9.7614 9.9880 9.9880 10.5389 10.5389 11.1633 11.1633 13.0865 13.0865 13.6443 13.6443 14.4928 14.4928 14.8868 14.8868 15.4703 15.4703 15.7047 15.7047 16.0377 16.0377 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 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 0.2000 0.1887 ( 5594 PWs) bands (ev): -72.2899 -72.2899 -72.2836 -72.2836 -41.1436 -41.1436 -41.1215 -41.1215 -36.8139 -36.8139 -36.8021 -36.8021 -36.5234 -36.5234 -36.4920 -36.4920 -15.7077 -15.7077 -2.4350 -2.4350 -1.0126 -1.0126 -0.4412 -0.4412 -0.0559 -0.0559 2.0823 2.0823 6.7033 6.7033 7.3276 7.3276 7.6845 7.6845 8.0877 8.0877 8.1858 8.1858 8.6958 8.6958 9.3036 9.3036 9.4328 9.4328 9.6093 9.6093 9.7924 9.7924 10.1950 10.1950 10.6308 10.6308 11.2309 11.2309 12.2342 12.2342 13.7211 13.7211 13.9290 13.9290 14.1219 14.1219 15.0718 15.0718 15.6625 15.6625 16.4457 16.4457 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 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 0.2000-0.3774 ( 5604 PWs) bands (ev): -72.2899 -72.2899 -72.2836 -72.2836 -41.1436 -41.1436 -41.1215 -41.1215 -36.8139 -36.8139 -36.8021 -36.8021 -36.5234 -36.5234 -36.4920 -36.4920 -15.7071 -15.7071 -2.4431 -2.4431 -0.9558 -0.9558 -0.4685 -0.4685 0.0649 0.0649 1.6354 1.6354 7.3174 7.3174 7.4200 7.4200 7.5880 7.5880 8.1211 8.1211 8.4008 8.4008 8.7959 8.7959 9.3383 9.3383 9.4952 9.4952 9.6641 9.6641 9.8105 9.8105 10.4117 10.4117 11.2416 11.2416 11.3544 11.3544 11.9025 11.9025 11.9332 11.9332 13.2711 13.2711 13.9647 13.9647 14.8680 14.8680 15.7704 15.7704 16.2738 16.2738 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 0.6836 0.6836 0.1845 0.1845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 5600 PWs) bands (ev): -72.2880 -72.2880 -72.2855 -72.2855 -41.1369 -41.1369 -41.1284 -41.1284 -36.8099 -36.8099 -36.8053 -36.8053 -36.5146 -36.5146 -36.5026 -36.5026 -15.6944 -15.6944 -2.5376 -2.5376 -1.1260 -1.1260 -0.3142 -0.3142 0.1962 0.1962 2.2477 2.2477 6.6036 6.6036 6.6411 6.6411 7.5079 7.5079 7.9388 7.9388 8.7470 8.7470 8.9839 8.9839 9.0710 9.0710 9.1867 9.1867 9.5151 9.5151 9.6871 9.6871 9.8860 9.8860 10.4658 10.4658 11.0926 11.0926 11.5840 11.5840 13.3081 13.3081 14.7493 14.7493 14.8875 14.8875 15.0094 15.0094 15.9761 15.9761 16.4995 16.4995 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 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 0.4000 0.1887 ( 5617 PWs) bands (ev): -72.2880 -72.2880 -72.2856 -72.2856 -41.1369 -41.1369 -41.1284 -41.1284 -36.8099 -36.8099 -36.8053 -36.8053 -36.5146 -36.5146 -36.5026 -36.5026 -15.6941 -15.6941 -2.5190 -2.5190 -1.0188 -1.0188 -0.3481 -0.3481 0.0585 0.0585 2.0669 2.0669 6.8424 6.8424 7.1628 7.1628 7.4097 7.4097 8.0507 8.0507 8.4806 8.4806 9.0322 9.0322 9.1282 9.1282 9.2350 9.2350 9.4478 9.4478 9.6140 9.6140 10.0316 10.0316 10.6874 10.6874 10.9718 10.9718 11.3373 11.3373 13.5812 13.5812 14.1110 14.1110 14.4529 14.4529 15.0162 15.0162 15.6371 15.6371 15.8238 15.8238 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 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 0.4000-0.3774 ( 5644 PWs) bands (ev): -72.2880 -72.2880 -72.2856 -72.2856 -41.1369 -41.1369 -41.1285 -41.1285 -36.8099 -36.8099 -36.8053 -36.8053 -36.5146 -36.5146 -36.5026 -36.5026 -15.6938 -15.6938 -2.5011 -2.5011 -0.8403 -0.8403 -0.4364 -0.4364 -0.1045 -0.1045 1.9247 1.9247 7.1593 7.1593 7.3306 7.3306 7.8946 7.8946 7.9575 7.9575 8.1364 8.1364 9.0322 9.0322 9.1566 9.1566 9.2922 9.2922 9.3678 9.3678 9.6882 9.6882 10.0739 10.0739 10.3342 10.3342 11.7830 11.7830 11.8098 11.8098 12.6616 12.6616 12.7832 12.7832 14.2340 14.2340 15.2797 15.2797 15.3910 15.3910 16.0098 16.0098 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 0.9999 0.9999 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 5618 PWs) bands (ev): -72.2893 -72.2893 -72.2842 -72.2842 -41.1416 -41.1416 -41.1237 -41.1237 -36.8173 -36.8173 -36.7984 -36.7984 -36.5228 -36.5228 -36.4932 -36.4932 -15.7000 -15.7000 -2.4569 -2.4569 -1.0370 -1.0370 -0.4525 -0.4525 -0.0185 -0.0185 2.4201 2.4201 6.2037 6.2037 7.5198 7.5198 7.6407 7.6407 7.8695 7.8695 7.9451 7.9451 8.8246 8.8246 8.9023 8.9023 9.3019 9.3019 9.4733 9.4733 9.8678 9.8678 10.0919 10.0919 10.2479 10.2479 11.4963 11.4963 12.5602 12.5602 13.4613 13.4613 13.8141 13.8141 14.4519 14.4519 15.6582 15.6582 16.3530 16.3530 16.7396 16.7396 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 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 = 0.2000 0.2000 0.1887 ( 5619 PWs) bands (ev): -72.2893 -72.2893 -72.2842 -72.2842 -41.1416 -41.1416 -41.1236 -41.1236 -36.8173 -36.8173 -36.7984 -36.7984 -36.5228 -36.5228 -36.4932 -36.4932 -15.6996 -15.6996 -2.4565 -2.4565 -0.9480 -0.9480 -0.4955 -0.4955 0.0086 0.0086 2.0274 2.0274 6.8319 6.8319 7.5159 7.5159 7.6699 7.6699 7.8395 7.8395 7.9906 7.9906 8.8884 8.8884 9.0845 9.0845 9.3311 9.3311 9.4625 9.4625 9.9068 9.9068 10.1462 10.1462 10.4622 10.4622 11.5004 11.5004 12.1628 12.1628 12.4301 12.4301 14.2850 14.2850 14.8016 14.8016 14.8819 14.8819 15.4722 15.4722 16.9515 16.9515 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 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 = 0.2000 0.2000-0.3774 ( 5592 PWs) bands (ev): -72.2893 -72.2893 -72.2842 -72.2842 -41.1416 -41.1416 -41.1236 -41.1236 -36.8173 -36.8173 -36.7984 -36.7984 -36.5228 -36.5228 -36.4932 -36.4932 -15.6992 -15.6992 -2.4563 -2.4563 -0.8286 -0.8286 -0.5625 -0.5625 0.0451 0.0451 1.6799 1.6799 7.3565 7.3565 7.5849 7.5849 7.7379 7.7379 7.7868 7.7868 8.0043 8.0043 8.9563 8.9563 9.3566 9.3566 9.3656 9.3656 9.4857 9.4857 9.9357 9.9357 10.1639 10.1639 10.9499 10.9499 11.5100 11.5100 11.8564 11.8564 11.8834 11.8834 12.7976 12.7976 15.0423 15.0423 15.1837 15.1837 15.6026 15.6026 16.4019 16.4019 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 0.9847 0.9847 0.8982 0.8982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 5610 PWs) bands (ev): -72.2877 -72.2877 -72.2858 -72.2858 -41.1367 -41.1367 -41.1289 -41.1289 -36.8210 -36.8210 -36.7944 -36.7944 -36.5218 -36.5218 -36.4953 -36.4953 -15.6866 -15.6866 -2.5211 -2.5211 -1.0274 -1.0274 -0.3967 -0.3967 0.1681 0.1681 2.1758 2.1758 6.4632 6.4632 6.7191 6.7191 7.6312 7.6312 7.8668 7.8668 8.7760 8.7760 8.8834 8.8834 9.1551 9.1551 9.3189 9.3189 9.4784 9.4784 9.7068 9.7068 9.9134 9.9134 10.2134 10.2134 11.2045 11.2045 11.4854 11.4854 12.7221 12.7221 13.4407 13.4407 15.2684 15.2684 15.9016 15.9016 15.9889 15.9889 16.7668 16.7668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1887 ( 5620 PWs) bands (ev): -72.2877 -72.2877 -72.2858 -72.2858 -41.1367 -41.1367 -41.1289 -41.1289 -36.8210 -36.8210 -36.7944 -36.7944 -36.5218 -36.5218 -36.4953 -36.4953 -15.6864 -15.6864 -2.5088 -2.5088 -0.9239 -0.9239 -0.4143 -0.4143 0.0973 0.0973 1.9090 1.9090 6.7072 6.7072 7.1347 7.1347 7.6395 7.6395 7.8550 7.8550 8.5436 8.5436 8.9266 8.9266 9.1366 9.1366 9.2449 9.2449 9.6074 9.6074 9.7352 9.7352 9.9598 9.9598 10.4437 10.4437 10.9084 10.9084 11.5531 11.5531 12.2918 12.2918 13.9865 13.9865 14.9155 14.9155 15.7587 15.7587 16.1105 16.1105 16.6168 16.6168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.3774 ( 5636 PWs) bands (ev): -72.2878 -72.2878 -72.2858 -72.2858 -41.1367 -41.1367 -41.1289 -41.1289 -36.8210 -36.8210 -36.7944 -36.7944 -36.5218 -36.5218 -36.4953 -36.4953 -15.6862 -15.6862 -2.4969 -2.4969 -0.7721 -0.7721 -0.4549 -0.4549 -0.0048 -0.0048 1.6855 1.6855 6.8390 6.8390 7.4883 7.4883 7.7172 7.7172 8.1253 8.1253 8.2095 8.2095 8.9387 8.9387 9.0827 9.0827 9.2134 9.2134 9.7285 9.7285 9.7679 9.7679 10.0505 10.0505 10.3458 10.3458 11.4563 11.4563 11.4657 11.4657 11.6891 11.6891 13.7646 13.7646 14.6288 14.6288 15.6338 15.6338 15.9557 15.9557 16.6740 16.6740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5630 PWs) bands (ev): -72.2871 -72.2871 -72.2864 -72.2864 -41.1363 -41.1363 -41.1296 -41.1296 -36.8293 -36.8293 -36.7866 -36.7866 -36.5286 -36.5286 -36.4886 -36.4886 -15.6739 -15.6739 -2.5152 -2.5152 -0.8143 -0.8143 -0.4613 -0.4613 0.0349 0.0349 2.0650 2.0650 6.3356 6.3356 6.6219 6.6219 7.2739 7.2739 8.6816 8.6816 8.9539 8.9539 8.9583 8.9583 9.0917 9.0917 9.2068 9.2068 9.4368 9.4368 9.6645 9.6645 9.9913 9.9913 10.5753 10.5753 10.6786 10.6786 10.9393 10.9393 11.7706 11.7706 12.8684 12.8684 15.8406 15.8406 16.4580 16.4580 16.9266 16.9266 17.4664 17.4664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1887 ( 5630 PWs) bands (ev): -72.2871 -72.2871 -72.2864 -72.2864 -41.1363 -41.1363 -41.1296 -41.1296 -36.8293 -36.8293 -36.7866 -36.7866 -36.5286 -36.5286 -36.4886 -36.4886 -15.6738 -15.6738 -2.5086 -2.5086 -0.7587 -0.7587 -0.4521 -0.4521 0.1182 0.1182 1.6875 1.6875 6.4668 6.4668 6.5272 6.5272 7.7162 7.7162 8.6592 8.6592 8.7966 8.7966 8.8849 8.8849 9.0528 9.0528 9.1723 9.1723 9.5426 9.5426 9.7457 9.7457 10.0765 10.0765 10.6036 10.6036 10.8713 10.8713 10.9339 10.9339 11.7404 11.7404 13.1312 13.1312 15.3155 15.3155 16.4525 16.4525 16.8571 16.8571 17.5059 17.5059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.3774 ( 5612 PWs) bands (ev): -72.2871 -72.2871 -72.2864 -72.2864 -41.1363 -41.1363 -41.1296 -41.1296 -36.8293 -36.8293 -36.7866 -36.7866 -36.5286 -36.5286 -36.4886 -36.4886 -15.6738 -15.6738 -2.5020 -2.5020 -0.7025 -0.7025 -0.4430 -0.4430 0.2573 0.2573 1.2915 1.2915 6.4168 6.4168 6.5057 6.5057 8.3256 8.3256 8.5349 8.5349 8.7508 8.7508 8.8181 8.8181 9.0178 9.0178 9.1864 9.1864 9.5879 9.5879 9.9912 9.9912 10.1276 10.1276 10.6466 10.6466 10.7450 10.7450 11.1038 11.1038 11.7014 11.7014 13.6028 13.6028 13.9787 13.9787 16.5120 16.5120 17.3306 17.3306 17.6303 17.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9130 ev ! total energy = -622.94607750 Ry Harris-Foulkes estimate = -622.94607750 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -362.49608837 Ry hartree contribution = 206.37394246 Ry xc contribution = -105.29971876 Ry ewald contribution = -361.52409132 Ry smearing contrib. (-TS) = -0.00012151 Ry convergence has been achieved in 10 iterations Writing output data file BaxAsPdx2.save init_run : 1.33s CPU 1.46s WALL ( 1 calls) electrons : 33.02s CPU 34.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 26.59s CPU 26.97s WALL ( 10 calls) sum_band : 4.95s CPU 5.72s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.09s WALL ( 11 calls) newd : 1.39s CPU 2.21s WALL ( 11 calls) mix_rho : 0.07s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 378 calls) cegterg : 25.56s CPU 25.86s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.64s WALL ( 180 calls) addusdens : 0.87s CPU 1.59s WALL ( 10 calls) Called by *egterg: h_psi : 16.22s CPU 16.45s WALL ( 785 calls) s_psi : 0.91s CPU 0.92s WALL ( 785 calls) g_psi : 0.03s CPU 0.04s WALL ( 587 calls) cdiaghg : 6.20s CPU 6.30s WALL ( 767 calls) cegterg:over : 1.02s CPU 0.93s WALL ( 587 calls) cegterg:upda : 0.73s CPU 0.80s WALL ( 587 calls) cegterg:last : 0.31s CPU 0.27s WALL ( 180 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 767 calls) cdiaghg:inve : 0.21s CPU 0.24s WALL ( 767 calls) cdiaghg:para : 0.39s CPU 0.41s WALL ( 1534 calls) Called by h_psi: h_psi:vloc : 14.20s CPU 14.40s WALL ( 785 calls) h_psi:vnl : 1.93s CPU 1.98s WALL ( 785 calls) add_vuspsi : 0.98s CPU 0.99s WALL ( 785 calls) General routines calbec : 1.26s CPU 1.32s WALL ( 965 calls) fft : 0.23s CPU 0.23s WALL ( 325 calls) ffts : 0.04s CPU 0.02s WALL ( 84 calls) fftw : 15.31s CPU 15.57s WALL ( 155324 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 5.16s CPU 5.14s WALL ( 155733 calls) PWSCF : 37.82s CPU 40.86s WALL This run was terminated on: 19:34:11 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=